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 3msy_1_C DATA FIRST_RESID 28 DATA SEQUENCE IPXVAPLARE FRGSHXXXTH RATIVTRVHT DAGIIGEAYT GDEHETXFDI DATA SEQUENCE DRIIHEELAP TLIGQDAXAI ERLWDSGYKV TFDILRDRRL GLVALAAVNT DATA SEQUENCE AIWDAVGKAL KXPLWKLWGG YRNELPXIAI GGYYGEPLGS IADEXHNYQE DATA SEQUENCE LGLAGVKFKV GGLSAAEDAA RITAAREAAG DDFIICIDAN QGYKPAVAVD DATA SEQUENCE LSRRIADLNI RWFEEPVEWH NDKRSXRDVR YQGSVPVCAG QTEFSASGCR DATA SEQUENCE DLXETGAIDV CNFDSSWSGG PTAWLRTAAI ATSYDVQXGH HEEPQVSTHL DATA SEQUENCE LASQPHGTIA ECFHPDRDPF WWNXITNRPK LNNGTLTLSD RPGLGWDLNW DATA SEQUENCE DYIDQYRV 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 28 I HA 0.000 nan 4.170 nan 0.000 0.288 28 I C 0.000 176.111 176.117 -0.009 0.000 1.063 28 I CA 0.000 61.291 61.300 -0.014 0.000 1.566 28 I CB 0.000 37.985 38.000 -0.025 0.000 1.214 32 A N 0.361 123.251 122.820 0.117 0.000 2.599 32 A HA 0.943 5.263 4.320 -0.000 0.000 0.294 32 A C -3.558 174.162 177.584 0.226 0.000 1.055 32 A CA -0.897 51.215 52.037 0.126 0.000 0.683 32 A CB 1.866 20.877 19.000 0.018 0.000 1.278 32 A HN 0.225 nan 8.150 nan 0.000 0.412 33 P HA 0.584 nan 4.420 nan 0.000 0.308 33 P C -1.387 176.104 177.300 0.319 0.000 1.497 33 P CA -0.377 62.861 63.100 0.231 0.000 1.101 33 P CB 1.608 33.391 31.700 0.137 0.000 1.095 34 L N 2.955 124.366 121.223 0.314 0.000 2.317 34 L HA 0.875 5.215 4.340 -0.000 0.000 0.281 34 L C -0.915 176.117 176.870 0.271 0.000 1.024 34 L CA -0.763 54.252 54.840 0.291 0.000 0.810 34 L CB 1.087 43.328 42.059 0.304 0.000 1.240 34 L HN 0.440 nan 8.230 nan 0.000 0.427 35 A N 5.739 128.736 122.820 0.294 0.000 2.319 35 A HA 0.801 5.121 4.320 -0.000 0.000 0.310 35 A C -0.569 177.101 177.584 0.143 0.000 1.152 35 A CA -0.686 51.500 52.037 0.249 0.000 0.783 35 A CB 0.656 19.911 19.000 0.425 0.000 1.184 35 A HN 0.739 nan 8.150 nan 0.000 0.474 36 R N 3.004 123.527 120.500 0.040 0.000 2.407 36 R HA 0.284 4.624 4.340 -0.000 0.000 0.298 36 R C -0.834 175.303 176.300 -0.272 0.000 1.166 36 R CA -0.598 55.440 56.100 -0.103 0.000 1.006 36 R CB 1.523 31.720 30.300 -0.171 0.000 1.145 36 R HN 0.850 nan 8.270 nan 0.000 0.538 37 E N 4.890 125.044 120.200 -0.077 0.000 2.277 37 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 37 E C -0.283 176.403 176.600 0.143 0.000 1.022 37 E CA -0.458 55.962 56.400 0.033 0.000 0.853 37 E CB 1.164 30.913 29.700 0.081 0.000 1.086 37 E HN 0.453 nan 8.360 nan 0.000 0.397 38 F N -1.234 118.743 119.950 0.046 0.000 2.665 38 F HA 0.603 5.130 4.527 -0.000 0.000 0.308 38 F C -0.565 175.259 175.800 0.040 0.000 1.112 38 F CA -1.494 56.533 58.000 0.045 0.000 0.972 38 F CB 1.631 40.651 39.000 0.034 0.000 1.295 38 F HN 0.137 nan 8.300 nan 0.000 0.440 39 R N 1.094 121.651 120.500 0.095 0.000 2.532 39 R HA 0.733 5.073 4.340 -0.000 0.000 0.295 39 R C -0.536 175.645 176.300 -0.199 0.000 0.968 39 R CA -1.118 54.904 56.100 -0.130 0.000 0.916 39 R CB 2.249 32.380 30.300 -0.281 0.000 1.124 39 R HN 0.960 nan 8.270 nan 0.000 0.463 40 G N 0.724 109.357 108.800 -0.279 0.000 2.732 40 G HA2 0.308 4.268 3.960 -0.000 0.000 0.295 40 G HA3 0.308 4.268 3.960 -0.000 0.000 0.295 40 G C -0.553 174.171 174.900 -0.293 0.000 1.456 40 G CA -0.536 44.258 45.100 -0.510 0.000 1.050 40 G HN 0.563 nan 8.290 nan 0.000 0.525 41 S N 1.877 117.477 115.700 -0.167 0.000 2.632 41 S HA 0.535 5.005 4.470 -0.000 0.000 0.267 41 S C 0.200 174.618 174.600 -0.304 0.000 1.276 41 S CA -0.814 57.251 58.200 -0.226 0.000 0.998 41 S CB 1.015 64.178 63.200 -0.062 0.000 0.953 41 S HN 0.636 nan 8.310 nan 0.000 0.547 47 H N 0.157 118.968 119.070 -0.432 0.000 3.008 47 H HA 0.777 5.333 4.556 -0.000 0.000 0.354 47 H C -1.128 173.859 175.328 -0.568 0.000 1.252 47 H CA -0.767 54.906 56.048 -0.625 0.000 1.117 47 H CB 1.871 31.484 29.762 -0.248 0.000 1.857 47 H HN -0.055 nan 8.280 nan 0.000 0.547 48 R N 0.931 121.157 120.500 -0.458 0.000 2.476 48 R HA 0.702 5.042 4.340 -0.000 0.000 0.305 48 R C -1.152 174.786 176.300 -0.603 0.000 0.965 48 R CA -0.572 55.198 56.100 -0.550 0.000 0.867 48 R CB 1.511 31.340 30.300 -0.785 0.000 1.176 48 R HN 0.804 nan 8.270 nan 0.000 0.447 49 A N 1.562 124.104 122.820 -0.463 0.000 2.430 49 A HA 0.866 5.186 4.320 -0.000 0.000 0.300 49 A C -0.721 176.823 177.584 -0.066 0.000 1.124 49 A CA -0.558 51.328 52.037 -0.252 0.000 0.766 49 A CB 2.135 20.948 19.000 -0.310 0.000 1.328 49 A HN 0.599 nan 8.150 nan 0.000 0.424 50 T N -0.400 114.273 114.554 0.199 0.000 2.800 50 T HA 0.434 4.784 4.350 -0.000 0.000 0.327 50 T C -1.831 173.101 174.700 0.386 0.000 1.838 50 T CA -0.446 61.844 62.100 0.316 0.000 1.024 50 T CB 0.346 69.502 68.868 0.480 0.000 1.755 50 T HN 0.646 nan 8.240 nan 0.000 0.507 51 I N 2.219 122.960 120.570 0.285 0.000 2.562 51 I HA 0.634 4.804 4.170 -0.000 0.000 0.301 51 I C -0.385 175.851 176.117 0.199 0.000 1.003 51 I CA -1.158 60.253 61.300 0.185 0.000 1.127 51 I CB 2.145 40.223 38.000 0.130 0.000 1.304 51 I HN 0.306 nan 8.210 nan 0.000 0.446 52 V N 4.229 124.175 119.914 0.054 0.000 2.370 52 V HA 0.337 4.457 4.120 -0.000 0.000 0.283 52 V C -0.007 176.145 176.094 0.096 0.000 1.023 52 V CA -0.299 62.046 62.300 0.075 0.000 0.857 52 V CB 1.627 33.376 31.823 -0.123 0.000 0.985 52 V HN 0.757 nan 8.190 nan 0.000 0.443 53 T N 6.261 120.897 114.554 0.137 0.000 2.859 53 T HA 0.633 4.983 4.350 -0.000 0.000 0.281 53 T C -0.294 174.486 174.700 0.133 0.000 1.005 53 T CA -0.660 61.516 62.100 0.127 0.000 1.025 53 T CB 1.009 69.944 68.868 0.111 0.000 0.977 53 T HN 0.600 nan 8.240 nan 0.000 0.458 54 R N 1.619 122.199 120.500 0.133 0.000 2.502 54 R HA 0.565 4.905 4.340 -0.000 0.000 0.300 54 R C -1.500 174.831 176.300 0.051 0.000 0.984 54 R CA -0.785 55.364 56.100 0.083 0.000 0.882 54 R CB 1.897 32.266 30.300 0.114 0.000 1.180 54 R HN 0.344 nan 8.270 nan 0.000 0.444 55 V N 4.386 124.290 119.914 -0.016 0.000 2.311 55 V HA 0.209 4.329 4.120 -0.000 0.000 0.275 55 V C 0.254 176.305 176.094 -0.071 0.000 1.022 55 V CA -0.683 61.625 62.300 0.014 0.000 0.830 55 V CB 0.701 32.540 31.823 0.025 0.000 1.012 55 V HN 0.667 nan 8.190 nan 0.000 0.452 56 H N 3.064 122.163 119.070 0.048 0.000 2.562 56 H HA 0.500 5.056 4.556 -0.000 0.000 0.352 56 H C 0.377 175.717 175.328 0.021 0.000 1.125 56 H CA 0.067 56.135 56.048 0.033 0.000 1.379 56 H CB 1.982 31.762 29.762 0.030 0.000 1.464 56 H HN 0.704 nan 8.280 nan 0.000 0.563 57 T N -1.692 112.927 114.554 0.109 0.000 2.916 57 T HA 0.048 4.398 4.350 -0.000 0.000 0.292 57 T C 0.931 175.665 174.700 0.057 0.000 1.055 57 T CA -0.937 61.200 62.100 0.060 0.000 1.009 57 T CB 1.691 70.572 68.868 0.021 0.000 1.118 57 T HN 0.566 nan 8.240 nan 0.000 0.497 58 D N 0.633 121.055 120.400 0.035 0.000 2.310 58 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 58 D C 1.091 177.402 176.300 0.019 0.000 0.965 58 D CA 0.415 54.430 54.000 0.026 0.000 0.879 58 D CB -0.603 40.207 40.800 0.016 0.000 0.921 58 D HN 0.757 nan 8.370 nan 0.000 0.510 59 A N 0.421 123.250 122.820 0.016 0.000 2.336 59 A HA 0.546 4.866 4.320 -0.000 0.000 0.278 59 A C 1.825 179.418 177.584 0.015 0.000 1.371 59 A CA 0.134 52.176 52.037 0.009 0.000 0.842 59 A CB -0.255 18.745 19.000 0.001 0.000 1.363 59 A HN 0.152 nan 8.150 nan 0.000 0.517 60 G N -0.896 107.910 108.800 0.009 0.000 2.403 60 G HA2 0.110 4.070 3.960 -0.000 0.000 0.216 60 G HA3 0.110 4.070 3.960 -0.000 0.000 0.216 60 G C 0.705 175.614 174.900 0.015 0.000 1.154 60 G CA 0.469 45.577 45.100 0.013 0.000 0.784 60 G HN 0.523 nan 8.290 nan 0.000 0.538 61 I N 1.241 121.812 120.570 0.002 0.000 3.087 61 I HA -0.053 4.117 4.170 -0.000 0.000 0.318 61 I C 0.194 176.297 176.117 -0.024 0.000 1.209 61 I CA 0.519 61.813 61.300 -0.011 0.000 1.460 61 I CB -0.391 37.598 38.000 -0.018 0.000 1.306 61 I HN 0.021 nan 8.210 nan 0.000 0.560 62 I N 4.365 124.903 120.570 -0.052 0.000 2.503 62 I HA 0.281 4.451 4.170 -0.000 0.000 0.282 62 I C 0.458 176.524 176.117 -0.086 0.000 1.059 62 I CA -0.406 60.811 61.300 -0.139 0.000 1.081 62 I CB 1.876 39.759 38.000 -0.195 0.000 1.210 62 I HN 0.685 nan 8.210 nan 0.000 0.450 63 G N 5.527 114.282 108.800 -0.074 0.000 2.370 63 G HA2 0.577 4.537 3.960 -0.000 0.000 0.272 63 G HA3 0.577 4.537 3.960 -0.000 0.000 0.272 63 G C -0.556 174.355 174.900 0.020 0.000 1.208 63 G CA -0.069 45.024 45.100 -0.013 0.000 0.856 63 G HN 0.733 nan 8.290 nan 0.000 0.500 64 E N 0.488 120.732 120.200 0.074 0.000 2.413 64 E HA 0.758 5.108 4.350 -0.000 0.000 0.277 64 E C -0.951 175.744 176.600 0.159 0.000 0.958 64 E CA -1.282 55.194 56.400 0.127 0.000 0.779 64 E CB 2.139 31.947 29.700 0.180 0.000 1.278 64 E HN 1.008 nan 8.360 nan 0.000 0.456 65 A N 0.815 123.741 122.820 0.178 0.000 2.583 65 A HA 0.512 4.832 4.320 -0.000 0.000 0.292 65 A C -2.094 175.626 177.584 0.228 0.000 1.045 65 A CA -0.965 51.183 52.037 0.186 0.000 0.672 65 A CB 0.714 19.804 19.000 0.150 0.000 1.283 65 A HN 0.777 nan 8.150 nan 0.000 0.419 66 Y N -0.628 119.780 120.300 0.180 0.000 2.360 66 Y HA 0.889 5.439 4.550 -0.000 0.000 0.337 66 Y C -0.160 175.857 175.900 0.196 0.000 1.039 66 Y CA -0.755 57.459 58.100 0.192 0.000 1.109 66 Y CB 1.836 40.441 38.460 0.240 0.000 1.201 66 Y HN 0.533 nan 8.280 nan 0.000 0.458 67 T N 3.166 117.928 114.554 0.346 0.000 2.952 67 T HA 0.661 5.011 4.350 -0.000 0.000 0.305 67 T C -0.145 174.691 174.700 0.226 0.000 1.064 67 T CA 0.014 62.253 62.100 0.231 0.000 1.008 67 T CB 1.194 70.167 68.868 0.175 0.000 1.078 67 T HN 1.540 nan 8.240 nan 0.000 0.459 68 G N 2.243 111.150 108.800 0.178 0.000 2.829 68 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.628 68 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.628 68 G C -0.674 174.271 174.900 0.075 0.000 1.412 68 G CA -0.035 45.129 45.100 0.107 0.000 0.864 68 G HN 0.848 nan 8.290 nan 0.000 0.544 69 D N -0.266 120.121 120.400 -0.021 0.000 2.997 69 D HA 0.454 5.094 4.640 -0.000 0.000 0.362 69 D C -0.019 176.244 176.300 -0.061 0.000 1.298 69 D CA -0.269 53.693 54.000 -0.063 0.000 0.756 69 D CB 0.325 41.061 40.800 -0.106 0.000 1.216 69 D HN 0.421 nan 8.370 nan 0.000 0.496 70 E N -0.333 119.856 120.200 -0.018 0.000 2.266 70 E HA 0.326 4.676 4.350 -0.000 0.000 0.277 70 E C 0.119 176.734 176.600 0.024 0.000 1.018 70 E CA -0.114 56.292 56.400 0.009 0.000 0.840 70 E CB 1.206 30.924 29.700 0.030 0.000 1.082 70 E HN 0.461 nan 8.360 nan 0.000 0.395 71 H N 1.807 120.827 119.070 -0.083 0.000 2.067 71 H HA 0.155 4.711 4.556 -0.000 0.000 0.220 71 H C 0.707 175.965 175.328 -0.116 0.000 0.883 71 H CA -0.164 55.816 56.048 -0.114 0.000 1.042 71 H CB 0.648 30.358 29.762 -0.086 0.000 1.305 71 H HN 0.394 nan 8.280 nan 0.000 0.430 72 E N 1.105 121.314 120.200 0.014 0.000 2.208 72 E HA -0.028 4.322 4.350 -0.000 0.000 0.193 72 E C 1.041 177.654 176.600 0.021 0.000 0.988 72 E CA 0.991 57.369 56.400 -0.036 0.000 0.828 72 E CB 0.048 29.704 29.700 -0.074 0.000 0.763 72 E HN 0.519 nan 8.360 nan 0.000 0.478 76 D N 1.312 121.832 120.400 0.200 0.000 2.123 76 D HA 0.016 4.656 4.640 -0.000 0.000 0.200 76 D C 2.367 178.728 176.300 0.102 0.000 0.976 76 D CA 1.467 55.545 54.000 0.131 0.000 0.831 76 D CB 0.020 40.873 40.800 0.088 0.000 0.974 76 D HN 0.248 nan 8.370 nan 0.000 0.469 77 I N 0.918 121.541 120.570 0.087 0.000 2.286 77 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 77 I C 2.107 178.272 176.117 0.080 0.000 1.115 77 I CA 1.093 62.433 61.300 0.067 0.000 1.392 77 I CB -0.151 37.884 38.000 0.059 0.000 1.065 77 I HN -0.102 nan 8.210 nan 0.000 0.418 78 D N 0.758 121.237 120.400 0.131 0.000 2.144 78 D HA -0.240 4.400 4.640 -0.000 0.000 0.199 78 D C 2.323 178.741 176.300 0.197 0.000 0.984 78 D CA 1.239 55.351 54.000 0.187 0.000 0.834 78 D CB 0.016 40.994 40.800 0.297 0.000 0.955 78 D HN 0.102 nan 8.370 nan 0.000 0.465 79 R N -0.009 120.590 120.500 0.166 0.000 2.075 79 R HA -0.041 4.299 4.340 -0.000 0.000 0.232 79 R C 2.355 178.707 176.300 0.086 0.000 1.126 79 R CA 1.120 57.300 56.100 0.133 0.000 0.963 79 R CB -0.260 30.103 30.300 0.106 0.000 0.858 79 R HN 0.263 nan 8.270 nan 0.000 0.435 80 I N 0.663 121.265 120.570 0.053 0.000 2.286 80 I HA -0.289 3.881 4.170 -0.000 0.000 0.248 80 I C 2.190 178.299 176.117 -0.014 0.000 1.115 80 I CA 1.185 62.492 61.300 0.011 0.000 1.392 80 I CB -0.243 37.755 38.000 -0.004 0.000 1.065 80 I HN 0.249 nan 8.210 nan 0.000 0.418 81 I N 0.093 120.645 120.570 -0.030 0.000 2.133 81 I HA -0.304 3.866 4.170 -0.000 0.000 0.238 81 I C 2.665 178.678 176.117 -0.174 0.000 1.074 81 I CA 1.459 62.682 61.300 -0.129 0.000 1.342 81 I CB -0.625 37.245 38.000 -0.216 0.000 1.053 81 I HN 0.285 nan 8.210 nan 0.000 0.404 82 H N 0.383 119.477 119.070 0.040 0.000 2.428 82 H HA -0.031 4.525 4.556 -0.000 0.000 0.296 82 H C 1.867 177.208 175.328 0.020 0.000 1.062 82 H CA 1.144 57.212 56.048 0.034 0.000 1.350 82 H CB 0.070 29.856 29.762 0.040 0.000 1.403 82 H HN 0.464 nan 8.280 nan 0.000 0.533 83 E N 0.099 120.369 120.200 0.116 0.000 2.250 83 E HA -0.036 4.314 4.350 -0.000 0.000 0.192 83 E C 1.464 178.079 176.600 0.024 0.000 0.986 83 E CA 0.329 56.768 56.400 0.065 0.000 0.849 83 E CB 0.465 30.198 29.700 0.056 0.000 0.797 83 E HN 0.568 nan 8.360 nan 0.000 0.482 84 E N -0.198 120.003 120.200 0.002 0.000 2.306 84 E HA 0.094 4.444 4.350 -0.000 0.000 0.201 84 E C 1.968 178.542 176.600 -0.044 0.000 0.874 84 E CA 0.059 56.442 56.400 -0.027 0.000 0.972 84 E CB 0.418 30.090 29.700 -0.045 0.000 0.957 84 E HN 0.096 nan 8.360 nan 0.000 0.492 85 L N 0.900 122.094 121.223 -0.049 0.000 2.168 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.203 85 L C 2.605 179.455 176.870 -0.033 0.000 1.078 85 L CA 0.710 55.516 54.840 -0.057 0.000 0.780 85 L CB -0.304 41.713 42.059 -0.071 0.000 0.939 85 L HN 0.084 nan 8.230 nan 0.000 0.451 86 A N 0.961 123.768 122.820 -0.021 0.000 1.917 86 A HA -0.161 4.159 4.320 -0.000 0.000 0.219 86 A C -0.099 177.497 177.584 0.020 0.000 1.182 86 A CA 1.907 53.953 52.037 0.014 0.000 0.633 86 A CB -1.857 17.184 19.000 0.068 0.000 0.819 86 A HN 0.259 nan 8.150 nan 0.000 0.448 87 P HA -0.150 nan 4.420 nan 0.000 0.216 87 P C 1.510 178.812 177.300 0.003 0.000 1.150 87 P CA 2.072 65.179 63.100 0.012 0.000 0.843 87 P CB -0.295 31.410 31.700 0.007 0.000 0.787 88 T N -4.807 109.743 114.554 -0.007 0.000 3.129 88 T HA 0.151 4.501 4.350 -0.000 0.000 0.251 88 T C 1.354 176.052 174.700 -0.004 0.000 1.117 88 T CA 0.398 62.492 62.100 -0.011 0.000 1.034 88 T CB -0.688 68.164 68.868 -0.027 0.000 0.968 88 T HN 0.019 nan 8.240 nan 0.000 0.526 89 L N -0.227 120.997 121.223 0.003 0.000 2.519 89 L HA 0.408 4.748 4.340 -0.000 0.000 0.194 89 L C 0.502 177.382 176.870 0.016 0.000 1.072 89 L CA -0.429 54.416 54.840 0.009 0.000 0.845 89 L CB 0.019 42.084 42.059 0.011 0.000 1.138 89 L HN 0.164 nan 8.230 nan 0.000 0.487 90 I N 2.318 122.902 120.570 0.024 0.000 2.845 90 I HA 0.006 4.176 4.170 -0.000 0.000 0.290 90 I C 1.384 177.512 176.117 0.019 0.000 1.202 90 I CA 1.385 62.702 61.300 0.028 0.000 1.406 90 I CB -0.881 37.139 38.000 0.033 0.000 1.383 90 I HN 0.555 nan 8.210 nan 0.000 0.549 91 G N 4.877 113.687 108.800 0.017 0.000 2.176 91 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.232 91 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.232 91 G C 0.281 175.185 174.900 0.008 0.000 0.986 91 G CA -0.427 44.680 45.100 0.012 0.000 0.643 91 G HN 0.533 nan 8.290 nan 0.000 0.522 92 Q N 0.471 120.275 119.800 0.007 0.000 2.193 92 Q HA 0.447 4.787 4.340 -0.000 0.000 0.246 92 Q C -0.689 175.309 176.000 -0.003 0.000 0.959 92 Q CA -0.696 55.109 55.803 0.002 0.000 0.904 92 Q CB 1.221 29.960 28.738 0.002 0.000 1.238 92 Q HN 0.260 nan 8.270 nan 0.000 0.469 93 D N 0.877 121.272 120.400 -0.008 0.000 2.359 93 D HA 0.275 4.915 4.640 -0.000 0.000 0.250 93 D C -0.221 176.060 176.300 -0.032 0.000 1.264 93 D CA -0.003 53.987 54.000 -0.016 0.000 0.911 93 D CB 0.342 41.133 40.800 -0.015 0.000 1.056 93 D HN 0.533 nan 8.370 nan 0.000 0.499 97 I N 0.000 120.501 120.570 -0.116 0.000 2.185 97 I HA -0.275 3.895 4.170 -0.000 0.000 0.246 97 I C 2.406 178.552 176.117 0.048 0.000 1.088 97 I CA 1.549 62.775 61.300 -0.123 0.000 1.347 97 I CB -0.067 37.699 38.000 -0.390 0.000 1.041 97 I HN 0.518 nan 8.210 nan 0.000 0.415 98 E N 0.543 120.778 120.200 0.059 0.000 2.077 98 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 98 E C 2.189 178.876 176.600 0.145 0.000 0.989 98 E CA 1.026 57.499 56.400 0.123 0.000 0.800 98 E CB -0.312 29.436 29.700 0.080 0.000 0.746 98 E HN 0.460 nan 8.360 nan 0.000 0.452 99 R N 0.600 121.151 120.500 0.085 0.000 2.081 99 R HA -0.068 4.272 4.340 -0.000 0.000 0.235 99 R C 2.530 178.878 176.300 0.080 0.000 1.131 99 R CA 0.863 57.006 56.100 0.072 0.000 0.960 99 R CB -0.148 30.176 30.300 0.039 0.000 0.856 99 R HN 0.108 nan 8.270 nan 0.000 0.436 100 L N -1.389 119.881 121.223 0.079 0.000 2.027 100 L HA -0.160 4.180 4.340 -0.000 0.000 0.206 100 L C 2.271 179.210 176.870 0.115 0.000 1.074 100 L CA 1.217 56.099 54.840 0.070 0.000 0.745 100 L CB -0.696 41.392 42.059 0.047 0.000 0.898 100 L HN 0.317 nan 8.230 nan 0.000 0.433 101 W N 1.634 122.942 121.300 0.013 0.000 2.338 101 W HA -0.256 4.404 4.660 -0.000 0.000 0.304 101 W C 2.295 178.846 176.519 0.053 0.000 1.212 101 W CA 2.096 59.469 57.345 0.046 0.000 1.264 101 W CB -0.150 29.347 29.460 0.061 0.000 1.142 101 W HN 0.234 nan 8.180 nan 0.000 0.512 102 D N -1.055 119.497 120.400 0.253 0.000 2.117 102 D HA -0.236 4.404 4.640 -0.000 0.000 0.197 102 D C 2.407 178.720 176.300 0.022 0.000 0.987 102 D CA 2.222 56.310 54.000 0.146 0.000 0.829 102 D CB -0.383 40.502 40.800 0.141 0.000 0.961 102 D HN 0.098 nan 8.370 nan 0.000 0.460 103 S N -1.071 114.629 115.700 -0.000 0.000 2.355 103 S HA -0.039 4.431 4.470 -0.000 0.000 0.222 103 S C 2.262 176.786 174.600 -0.126 0.000 1.031 103 S CA 1.509 59.681 58.200 -0.047 0.000 0.993 103 S CB -0.760 62.426 63.200 -0.024 0.000 0.859 103 S HN 0.305 nan 8.310 nan 0.000 0.453 104 G N -0.573 108.133 108.800 -0.157 0.000 2.471 104 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.219 104 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.219 104 G C 1.243 175.932 174.900 -0.352 0.000 1.125 104 G CA 0.726 45.688 45.100 -0.230 0.000 0.775 104 G HN 0.612 nan 8.290 nan 0.000 0.548 105 Y N 2.602 122.543 120.300 -0.599 0.000 2.298 105 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 105 Y C 2.737 178.203 175.900 -0.722 0.000 1.164 105 Y CA 1.880 59.550 58.100 -0.716 0.000 1.229 105 Y CB -0.076 37.976 38.460 -0.679 0.000 0.977 105 Y HN 0.422 nan 8.280 nan 0.000 0.538 106 K N -0.123 119.797 120.400 -0.799 0.000 2.211 106 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 106 K C 1.663 177.811 176.600 -0.753 0.000 1.047 106 K CA 1.834 57.426 56.287 -1.159 0.000 0.935 106 K CB -1.124 31.009 32.500 -0.611 0.000 0.728 106 K HN 0.314 nan 8.250 nan 0.000 0.452 107 V N 0.247 119.872 119.914 -0.483 0.000 2.867 107 V HA -0.165 3.955 4.120 -0.000 0.000 0.260 107 V C 2.101 178.036 176.094 -0.266 0.000 1.099 107 V CA 1.867 63.993 62.300 -0.290 0.000 1.122 107 V CB -1.356 30.340 31.823 -0.212 0.000 0.708 107 V HN 0.585 nan 8.190 nan 0.000 0.490 108 T N -4.627 109.682 114.554 -0.407 0.000 3.107 108 T HA 0.195 4.545 4.350 -0.000 0.000 0.249 108 T C 1.211 175.900 174.700 -0.019 0.000 1.096 108 T CA 0.135 62.074 62.100 -0.268 0.000 1.012 108 T CB -0.382 68.248 68.868 -0.396 0.000 0.977 108 T HN 0.353 nan 8.240 nan 0.000 0.527 109 F N 1.857 121.649 119.950 -0.264 0.000 2.569 109 F HA 0.315 4.842 4.527 -0.000 0.000 0.295 109 F C 1.256 176.988 175.800 -0.112 0.000 1.115 109 F CA -1.276 56.619 58.000 -0.175 0.000 1.450 109 F CB -0.711 38.201 39.000 -0.146 0.000 1.107 109 F HN 0.244 nan 8.300 nan 0.000 0.563 110 D N 1.606 122.052 120.400 0.076 0.000 2.520 110 D HA -0.109 4.531 4.640 -0.000 0.000 0.243 110 D C 1.226 177.531 176.300 0.008 0.000 1.160 110 D CA 0.294 54.310 54.000 0.026 0.000 0.877 110 D CB 0.679 41.476 40.800 -0.005 0.000 1.150 110 D HN 0.018 nan 8.370 nan 0.000 0.494 111 I N 4.819 125.392 120.570 0.005 0.000 3.728 111 I HA -0.042 4.128 4.170 -0.000 0.000 0.307 111 I C 1.479 177.595 176.117 -0.003 0.000 1.276 111 I CA 0.307 61.605 61.300 -0.004 0.000 1.285 111 I CB 0.127 38.121 38.000 -0.009 0.000 1.038 111 I HN 0.498 nan 8.210 nan 0.000 0.445 112 L N 0.784 122.006 121.223 -0.002 0.000 2.585 112 L HA 0.103 4.443 4.340 -0.000 0.000 0.226 112 L C 1.026 177.894 176.870 -0.003 0.000 1.113 112 L CA 0.034 54.874 54.840 -0.000 0.000 0.876 112 L CB -0.190 41.870 42.059 0.003 0.000 1.072 112 L HN 0.195 nan 8.230 nan 0.000 0.468 113 R N -1.383 119.110 120.500 -0.012 0.000 2.919 113 R HA 0.365 4.705 4.340 -0.000 0.000 0.260 113 R C -0.654 175.623 176.300 -0.038 0.000 1.067 113 R CA -0.932 55.157 56.100 -0.018 0.000 1.003 113 R CB 0.906 31.196 30.300 -0.016 0.000 1.192 113 R HN -0.250 nan 8.270 nan 0.000 0.488 114 D N 0.675 121.050 120.400 -0.042 0.000 2.458 114 D HA -0.026 4.613 4.640 -0.000 0.000 0.243 114 D C 0.555 176.767 176.300 -0.146 0.000 1.146 114 D CA 0.239 54.193 54.000 -0.077 0.000 0.877 114 D CB 1.004 41.774 40.800 -0.050 0.000 1.176 114 D HN 0.615 nan 8.370 nan 0.000 0.461 115 R N 3.037 123.383 120.500 -0.257 0.000 2.193 115 R HA -0.084 4.256 4.340 -0.000 0.000 0.229 115 R C 1.782 177.837 176.300 -0.408 0.000 1.110 115 R CA 0.598 56.487 56.100 -0.352 0.000 0.988 115 R CB 0.216 30.218 30.300 -0.498 0.000 0.871 115 R HN 0.360 nan 8.270 nan 0.000 0.458 116 R N 0.492 120.729 120.500 -0.439 0.000 2.120 116 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 116 R C 2.180 178.428 176.300 -0.087 0.000 1.123 116 R CA 0.945 56.867 56.100 -0.297 0.000 0.975 116 R CB -0.616 29.596 30.300 -0.148 0.000 0.866 116 R HN 0.324 nan 8.270 nan 0.000 0.446 117 L N -0.696 120.488 121.223 -0.065 0.000 2.042 117 L HA -0.124 4.216 4.340 -0.000 0.000 0.210 117 L C 2.471 179.323 176.870 -0.029 0.000 1.076 117 L CA 1.655 56.487 54.840 -0.013 0.000 0.749 117 L CB -0.887 41.165 42.059 -0.012 0.000 0.893 117 L HN 0.282 nan 8.230 nan 0.000 0.432 118 G N -0.205 108.547 108.800 -0.080 0.000 2.403 118 G HA2 -0.139 3.821 3.960 -0.000 0.000 0.216 118 G HA3 -0.139 3.821 3.960 -0.000 0.000 0.216 118 G C 1.648 176.500 174.900 -0.080 0.000 1.154 118 G CA 0.291 45.332 45.100 -0.100 0.000 0.784 118 G HN 0.199 nan 8.290 nan 0.000 0.538 119 L N 0.229 121.410 121.223 -0.071 0.000 2.056 119 L HA -0.041 4.299 4.340 -0.000 0.000 0.207 119 L C 2.916 179.835 176.870 0.081 0.000 1.078 119 L CA 0.389 55.230 54.840 0.002 0.000 0.749 119 L CB -0.330 41.704 42.059 -0.043 0.000 0.901 119 L HN 0.071 nan 8.230 nan 0.000 0.433 120 V N -0.212 119.761 119.914 0.098 0.000 2.548 120 V HA -0.209 3.911 4.120 -0.000 0.000 0.249 120 V C 2.628 178.788 176.094 0.109 0.000 1.055 120 V CA 1.575 63.969 62.300 0.156 0.000 1.065 120 V CB -0.590 31.347 31.823 0.189 0.000 0.681 120 V HN 0.449 nan 8.190 nan 0.000 0.462 121 A N -0.087 122.768 122.820 0.058 0.000 1.872 121 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 121 A C 2.126 179.730 177.584 0.034 0.000 1.187 121 A CA 1.806 53.861 52.037 0.031 0.000 0.614 121 A CB -0.579 18.416 19.000 -0.008 0.000 0.826 121 A HN 0.422 nan 8.150 nan 0.000 0.442 122 L N -0.106 121.127 121.223 0.016 0.000 2.079 122 L HA -0.092 4.248 4.340 -0.000 0.000 0.210 122 L C 2.639 179.603 176.870 0.157 0.000 1.081 122 L CA 2.160 57.010 54.840 0.017 0.000 0.752 122 L CB -0.737 41.276 42.059 -0.076 0.000 0.896 122 L HN 0.357 nan 8.230 nan 0.000 0.433 123 A N -0.686 122.252 122.820 0.197 0.000 1.898 123 A HA -0.059 4.261 4.320 -0.000 0.000 0.216 123 A C 2.463 180.178 177.584 0.217 0.000 1.181 123 A CA 1.675 53.864 52.037 0.253 0.000 0.620 123 A CB -1.133 18.006 19.000 0.231 0.000 0.819 123 A HN 0.552 nan 8.150 nan 0.000 0.442 124 A N -0.493 122.427 122.820 0.166 0.000 1.865 124 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 124 A C 2.244 179.914 177.584 0.143 0.000 1.191 124 A CA 2.060 54.186 52.037 0.148 0.000 0.623 124 A CB -1.064 18.004 19.000 0.114 0.000 0.826 124 A HN 0.432 nan 8.150 nan 0.000 0.444 125 V N 0.624 120.608 119.914 0.116 0.000 2.427 125 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 125 V C 2.414 178.601 176.094 0.155 0.000 1.051 125 V CA 2.228 64.588 62.300 0.101 0.000 1.048 125 V CB -1.124 30.729 31.823 0.049 0.000 0.666 125 V HN 0.760 nan 8.190 nan 0.000 0.456 126 N N 0.406 119.244 118.700 0.229 0.000 2.069 126 N HA -0.183 4.557 4.740 -0.000 0.000 0.191 126 N C 1.797 177.545 175.510 0.397 0.000 1.031 126 N CA 2.316 55.568 53.050 0.336 0.000 0.852 126 N CB -0.359 38.432 38.487 0.508 0.000 1.018 126 N HN 0.435 nan 8.380 nan 0.000 0.423 127 T N -0.057 114.716 114.554 0.365 0.000 2.684 127 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 127 T C 1.858 176.740 174.700 0.303 0.000 1.036 127 T CA 1.477 63.801 62.100 0.373 0.000 1.148 127 T CB -0.754 68.265 68.868 0.253 0.000 0.863 127 T HN 0.449 nan 8.240 nan 0.000 0.436 128 A N 1.263 124.207 122.820 0.208 0.000 1.883 128 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 128 A C 2.308 179.961 177.584 0.114 0.000 1.186 128 A CA 1.485 53.609 52.037 0.144 0.000 0.624 128 A CB -0.895 18.172 19.000 0.111 0.000 0.822 128 A HN 0.537 nan 8.150 nan 0.000 0.444 129 I N -2.616 118.010 120.570 0.094 0.000 2.163 129 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 129 I C 2.490 178.592 176.117 -0.026 0.000 1.085 129 I CA 1.528 62.823 61.300 -0.008 0.000 1.347 129 I CB -0.414 37.537 38.000 -0.082 0.000 1.044 129 I HN 0.551 nan 8.210 nan 0.000 0.408 130 W N 1.333 122.695 121.300 0.103 0.000 2.342 130 W HA -0.275 4.385 4.660 0.000 0.000 0.297 130 W C 2.343 178.825 176.519 -0.063 0.000 1.213 130 W CA 1.595 58.992 57.345 0.086 0.000 1.251 130 W CB -0.363 29.268 29.460 0.285 0.000 1.136 130 W HN 0.210 nan 8.180 nan 0.000 0.526 131 D N -0.319 120.181 120.400 0.167 0.000 2.117 131 D HA -0.196 4.444 4.640 -0.000 0.000 0.197 131 D C 2.180 178.469 176.300 -0.017 0.000 0.987 131 D CA 2.072 56.078 54.000 0.010 0.000 0.829 131 D CB -0.435 40.380 40.800 0.025 0.000 0.961 131 D HN 0.004 nan 8.370 nan 0.000 0.460 132 A N 0.070 122.889 122.820 -0.002 0.000 1.902 132 A HA -0.132 4.187 4.320 -0.000 0.000 0.217 132 A C 2.497 180.054 177.584 -0.045 0.000 1.181 132 A CA 1.878 53.898 52.037 -0.029 0.000 0.623 132 A CB -1.140 17.841 19.000 -0.031 0.000 0.818 132 A HN 0.291 nan 8.150 nan 0.000 0.443 133 V N 0.031 119.914 119.914 -0.053 0.000 2.667 133 V HA -0.014 4.106 4.120 -0.000 0.000 0.252 133 V C 2.207 178.275 176.094 -0.044 0.000 1.065 133 V CA 2.366 64.628 62.300 -0.063 0.000 1.083 133 V CB -0.830 30.916 31.823 -0.128 0.000 0.692 133 V HN 0.494 nan 8.190 nan 0.000 0.468 134 G N -0.222 108.547 108.800 -0.051 0.000 2.408 134 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.217 134 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.217 134 G C 1.635 176.462 174.900 -0.122 0.000 1.150 134 G CA 0.876 45.898 45.100 -0.130 0.000 0.776 134 G HN 0.549 nan 8.290 nan 0.000 0.542 135 K N 0.473 120.817 120.400 -0.093 0.000 2.116 135 K HA 0.186 4.506 4.320 -0.000 0.000 0.203 135 K C 2.890 179.455 176.600 -0.058 0.000 1.052 135 K CA 0.777 57.019 56.287 -0.075 0.000 0.952 135 K CB -0.126 32.340 32.500 -0.056 0.000 0.729 135 K HN 0.234 nan 8.250 nan 0.000 0.446 136 A N 1.211 124.000 122.820 -0.052 0.000 2.019 136 A HA -0.078 4.242 4.320 -0.000 0.000 0.219 136 A C 1.855 179.413 177.584 -0.044 0.000 1.164 136 A CA 1.170 53.182 52.037 -0.042 0.000 0.644 136 A CB -0.384 18.593 19.000 -0.039 0.000 0.805 136 A HN 0.171 nan 8.150 nan 0.000 0.449 137 L N -1.413 119.777 121.223 -0.055 0.000 2.607 137 L HA 0.119 4.459 4.340 -0.000 0.000 0.228 137 L C 0.252 177.078 176.870 -0.073 0.000 1.123 137 L CA -0.231 54.575 54.840 -0.058 0.000 0.890 137 L CB -0.307 41.718 42.059 -0.058 0.000 1.103 137 L HN 0.288 nan 8.230 nan 0.000 0.468 141 L N 1.262 122.070 121.223 -0.691 0.000 2.089 141 L HA -0.146 4.194 4.340 -0.000 0.000 0.213 141 L C 2.553 179.098 176.870 -0.541 0.000 1.079 141 L CA 2.143 56.369 54.840 -1.022 0.000 0.758 141 L CB -1.303 39.771 42.059 -1.642 0.000 0.891 141 L HN 0.763 nan 8.230 nan 0.000 0.433 142 W N 0.096 121.473 121.300 0.128 0.000 2.387 142 W HA -0.229 4.431 4.660 -0.000 0.000 0.272 142 W C 2.013 178.579 176.519 0.078 0.000 1.224 142 W CA 1.234 58.679 57.345 0.166 0.000 1.210 142 W CB -0.720 28.772 29.460 0.054 0.000 1.125 142 W HN 0.282 nan 8.180 nan 0.000 0.572 143 K N 0.634 120.510 120.400 -0.874 0.000 2.214 143 K HA -0.041 4.279 4.320 -0.000 0.000 0.201 143 K C 2.224 178.600 176.600 -0.372 0.000 1.049 143 K CA 0.376 56.167 56.287 -0.826 0.000 0.978 143 K CB -0.351 31.299 32.500 -1.417 0.000 0.842 143 K HN 0.059 nan 8.250 nan 0.000 0.474 144 L N 0.686 121.652 121.223 -0.428 0.000 2.265 144 L HA -0.091 4.249 4.340 -0.000 0.000 0.215 144 L C 1.149 177.972 176.870 -0.077 0.000 1.117 144 L CA 1.270 55.954 54.840 -0.261 0.000 0.782 144 L CB -0.173 41.689 42.059 -0.329 0.000 0.914 144 L HN 0.349 nan 8.230 nan 0.000 0.441 145 W N -1.145 120.074 121.300 -0.135 0.000 3.290 145 W HA 0.451 5.111 4.660 0.000 0.000 0.287 145 W C 1.566 178.081 176.519 -0.006 0.000 1.288 145 W CA 0.544 57.817 57.345 -0.120 0.000 1.725 145 W CB 0.011 29.368 29.460 -0.172 0.000 1.103 145 W HN 0.341 nan 8.180 nan 0.000 0.670 146 G N -1.607 107.324 108.800 0.219 0.000 4.018 146 G HA2 0.072 4.032 3.960 -0.000 0.000 0.195 146 G HA3 0.072 4.032 3.960 -0.000 0.000 0.195 146 G C 0.937 175.967 174.900 0.217 0.000 1.019 146 G CA -0.039 45.191 45.100 0.217 0.000 0.871 146 G HN 0.395 nan 8.290 nan 0.000 0.339 147 G N -0.095 108.874 108.800 0.282 0.000 2.221 147 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.265 147 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.265 147 G C 0.781 175.935 174.900 0.422 0.000 1.041 147 G CA 1.138 46.469 45.100 0.386 0.000 0.807 147 G HN 1.471 nan 8.290 nan 0.000 0.502 148 Y N 0.913 121.381 120.300 0.280 0.000 2.181 148 Y HA 0.014 4.564 4.550 -0.000 0.000 0.288 148 Y C 1.628 177.626 175.900 0.164 0.000 1.146 148 Y CA 2.418 60.633 58.100 0.193 0.000 1.164 148 Y CB 0.167 38.729 38.460 0.170 0.000 0.982 148 Y HN 0.778 nan 8.280 nan 0.000 0.515 149 R N -0.972 119.627 120.500 0.164 0.000 2.747 149 R HA 0.271 4.611 4.340 -0.000 0.000 0.272 149 R C -0.823 175.326 176.300 -0.251 0.000 1.032 149 R CA -0.200 55.855 56.100 -0.075 0.000 0.896 149 R CB 0.205 30.465 30.300 -0.067 0.000 1.253 149 R HN 0.144 nan 8.270 nan 0.000 0.461 150 N N -0.185 118.162 118.700 -0.588 0.000 2.194 150 N HA 0.105 4.845 4.740 -0.000 0.000 0.231 150 N C -0.852 174.295 175.510 -0.605 0.000 1.247 150 N CA -0.331 52.043 53.050 -1.127 0.000 0.884 150 N CB 1.000 38.428 38.487 -1.764 0.000 1.146 150 N HN 0.716 nan 8.380 nan 0.000 0.516 151 E N 0.718 120.721 120.200 -0.328 0.000 2.356 151 E HA 0.563 4.913 4.350 -0.000 0.000 0.275 151 E C -1.769 174.771 176.600 -0.101 0.000 0.904 151 E CA -0.847 55.436 56.400 -0.196 0.000 0.757 151 E CB 1.657 31.265 29.700 -0.153 0.000 1.232 151 E HN 0.146 nan 8.360 nan 0.000 0.442 152 L N -0.055 121.124 121.223 -0.073 0.000 2.794 152 L HA 0.661 5.001 4.340 -0.000 0.000 0.261 152 L C -2.967 173.879 176.870 -0.040 0.000 0.989 152 L CA -1.763 53.056 54.840 -0.034 0.000 0.900 152 L CB 0.876 42.924 42.059 -0.018 0.000 1.473 152 L HN 0.344 nan 8.230 nan 0.000 0.414 156 A N 2.945 125.509 122.820 -0.428 0.000 2.337 156 A HA 0.843 5.163 4.320 -0.000 0.000 0.329 156 A C -0.621 176.694 177.584 -0.449 0.000 1.146 156 A CA -0.691 51.056 52.037 -0.482 0.000 0.800 156 A CB 1.092 19.638 19.000 -0.757 0.000 1.220 156 A HN 0.628 nan 8.150 nan 0.000 0.472 157 I N 3.061 123.416 120.570 -0.359 0.000 2.294 157 I HA 0.432 4.602 4.170 -0.000 0.000 0.295 157 I C 0.928 177.019 176.117 -0.043 0.000 1.098 157 I CA 0.377 61.553 61.300 -0.206 0.000 1.277 157 I CB 0.453 38.333 38.000 -0.200 0.000 1.434 157 I HN 0.782 nan 8.210 nan 0.000 0.498 158 G N 2.911 111.603 108.800 -0.180 0.000 3.107 158 G HA2 0.562 4.522 3.960 -0.000 0.000 0.233 158 G HA3 0.562 4.522 3.960 -0.000 0.000 0.233 158 G C 0.439 175.055 174.900 -0.473 0.000 1.168 158 G CA -0.220 44.782 45.100 -0.164 0.000 0.801 158 G HN 0.727 nan 8.290 nan 0.000 0.605 159 G N -1.550 107.054 108.800 -0.326 0.000 2.160 159 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.244 159 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.244 159 G C 0.067 174.451 174.900 -0.860 0.000 1.022 159 G CA 0.424 45.018 45.100 -0.844 0.000 0.741 159 G HN 0.679 nan 8.290 nan 0.000 0.508 160 Y N -0.602 119.484 120.300 -0.356 0.000 2.597 160 Y HA 0.399 4.949 4.550 -0.000 0.000 0.336 160 Y C 1.340 177.078 175.900 -0.270 0.000 1.216 160 Y CA -0.190 57.746 58.100 -0.274 0.000 1.463 160 Y CB 0.241 38.624 38.460 -0.128 0.000 1.303 160 Y HN 0.270 nan 8.280 nan 0.000 0.576 161 Y N 0.517 120.847 120.300 0.050 0.000 2.457 161 Y HA 0.311 4.861 4.550 -0.000 0.000 0.341 161 Y C 1.389 177.305 175.900 0.027 0.000 1.240 161 Y CA 0.794 58.903 58.100 0.015 0.000 1.437 161 Y CB 0.561 39.029 38.460 0.014 0.000 1.328 161 Y HN 0.825 nan 8.280 nan 0.000 0.588 162 G N 0.674 109.580 108.800 0.176 0.000 2.175 162 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.244 162 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.244 162 G C 0.234 175.161 174.900 0.045 0.000 0.982 162 G CA 0.106 45.260 45.100 0.090 0.000 0.641 162 G HN 0.786 nan 8.290 nan 0.000 0.527 163 E N -0.946 119.278 120.200 0.040 0.000 2.238 163 E HA -0.221 4.129 4.350 -0.000 0.000 0.219 163 E C -0.657 175.933 176.600 -0.016 0.000 1.275 163 E CA 0.555 56.961 56.400 0.010 0.000 0.714 163 E CB -0.594 29.111 29.700 0.008 0.000 1.154 163 E HN 0.583 nan 8.360 nan 0.000 0.363 164 P HA -0.151 nan 4.420 nan 0.000 0.228 164 P C 0.689 177.921 177.300 -0.113 0.000 1.151 164 P CA 1.073 64.128 63.100 -0.075 0.000 0.770 164 P CB 0.255 31.883 31.700 -0.119 0.000 0.786 165 L N -1.530 119.633 121.223 -0.100 0.000 3.066 165 L HA 0.429 4.769 4.340 -0.000 0.000 0.265 165 L C 0.942 177.736 176.870 -0.127 0.000 1.232 165 L CA -0.054 54.684 54.840 -0.171 0.000 1.031 165 L CB 0.145 42.080 42.059 -0.208 0.000 1.379 165 L HN 0.084 nan 8.230 nan 0.000 0.563 166 G N 0.353 109.106 108.800 -0.080 0.000 2.631 166 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.504 166 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.504 166 G C -0.198 174.676 174.900 -0.042 0.000 1.306 166 G CA -0.338 44.726 45.100 -0.060 0.000 0.897 166 G HN 0.282 nan 8.290 nan 0.000 0.520 167 S N -0.793 114.885 115.700 -0.037 0.000 2.584 167 S HA 0.493 4.963 4.470 -0.000 0.000 0.270 167 S C 1.884 176.465 174.600 -0.032 0.000 1.346 167 S CA 0.165 58.351 58.200 -0.024 0.000 1.018 167 S CB 0.880 64.065 63.200 -0.025 0.000 0.899 167 S HN 0.986 nan 8.310 nan 0.000 0.542 168 I N 1.589 122.161 120.570 0.004 0.000 2.113 168 I HA -0.304 3.866 4.170 -0.000 0.000 0.242 168 I C 2.917 178.983 176.117 -0.086 0.000 1.064 168 I CA 1.971 63.292 61.300 0.036 0.000 1.320 168 I CB -1.117 36.927 38.000 0.074 0.000 1.028 168 I HN 0.889 nan 8.210 nan 0.000 0.406 169 A N 0.610 123.338 122.820 -0.154 0.000 1.873 169 A HA -0.278 4.042 4.320 -0.000 0.000 0.218 169 A C 1.994 179.269 177.584 -0.516 0.000 1.193 169 A CA 2.339 54.166 52.037 -0.351 0.000 0.629 169 A CB -0.758 18.113 19.000 -0.214 0.000 0.826 169 A HN 0.412 nan 8.150 nan 0.000 0.447 170 D N -0.091 120.170 120.400 -0.232 0.000 2.144 170 D HA -0.072 4.568 4.640 -0.000 0.000 0.199 170 D C 1.180 177.375 176.300 -0.175 0.000 0.984 170 D CA 0.667 54.586 54.000 -0.136 0.000 0.834 170 D CB -0.254 40.508 40.800 -0.063 0.000 0.955 170 D HN 0.678 nan 8.370 nan 0.000 0.465 174 N N 0.970 119.664 118.700 -0.010 0.000 2.104 174 N HA -0.170 4.570 4.740 -0.000 0.000 0.190 174 N C 1.353 176.871 175.510 0.013 0.000 1.024 174 N CA 1.868 54.878 53.050 -0.067 0.000 0.853 174 N CB -0.114 38.261 38.487 -0.188 0.000 1.008 174 N HN 0.241 nan 8.380 nan 0.000 0.424 175 Y N 0.784 121.163 120.300 0.132 0.000 2.200 175 Y HA -0.007 4.543 4.550 -0.000 0.000 0.290 175 Y C 2.454 178.471 175.900 0.195 0.000 1.137 175 Y CA 0.976 59.189 58.100 0.189 0.000 1.163 175 Y CB -0.681 37.952 38.460 0.289 0.000 0.988 175 Y HN 0.251 nan 8.280 nan 0.000 0.518 176 Q N 0.012 119.982 119.800 0.283 0.000 2.046 176 Q HA -0.181 4.159 4.340 -0.000 0.000 0.200 176 Q C 1.959 178.044 176.000 0.140 0.000 0.975 176 Q CA 1.598 57.517 55.803 0.193 0.000 0.836 176 Q CB -0.229 28.512 28.738 0.005 0.000 0.896 176 Q HN 0.564 nan 8.270 nan 0.000 0.428 177 E N 0.534 120.792 120.200 0.095 0.000 2.265 177 E HA -0.141 4.209 4.350 -0.000 0.000 0.196 177 E C 1.667 178.317 176.600 0.082 0.000 0.996 177 E CA 0.562 56.998 56.400 0.060 0.000 0.832 177 E CB 0.017 29.732 29.700 0.025 0.000 0.756 177 E HN 0.318 nan 8.360 nan 0.000 0.491 178 L N -0.632 120.669 121.223 0.130 0.000 2.554 178 L HA 0.059 4.399 4.340 -0.000 0.000 0.226 178 L C 1.383 178.367 176.870 0.190 0.000 1.137 178 L CA 0.511 55.441 54.840 0.150 0.000 0.863 178 L CB 0.167 42.340 42.059 0.190 0.000 0.985 178 L HN 0.365 nan 8.230 nan 0.000 0.451 179 G N -0.165 108.741 108.800 0.177 0.000 2.176 179 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 179 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 179 G C 0.283 175.283 174.900 0.167 0.000 0.986 179 G CA -0.306 44.887 45.100 0.156 0.000 0.643 179 G HN 0.176 nan 8.290 nan 0.000 0.522 180 L N 0.454 121.805 121.223 0.214 0.000 2.461 180 L HA 0.456 4.796 4.340 -0.000 0.000 0.272 180 L C 2.065 179.014 176.870 0.132 0.000 1.197 180 L CA 0.176 55.109 54.840 0.155 0.000 0.836 180 L CB 0.714 42.869 42.059 0.160 0.000 1.105 180 L HN 0.212 nan 8.230 nan 0.000 0.477 181 A N 2.407 125.217 122.820 -0.017 0.000 1.968 181 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 181 A C 1.051 178.413 177.584 -0.370 0.000 1.169 181 A CA 1.422 53.405 52.037 -0.090 0.000 0.638 181 A CB -0.237 18.689 19.000 -0.122 0.000 0.812 181 A HN 0.947 nan 8.150 nan 0.000 0.446 182 G N -2.713 105.706 108.800 -0.634 0.000 2.529 182 G HA2 0.455 4.415 3.960 -0.000 0.000 0.238 182 G HA3 0.455 4.415 3.960 -0.000 0.000 0.238 182 G C -1.282 173.075 174.900 -0.904 0.000 1.207 182 G CA 0.376 44.591 45.100 -1.476 0.000 0.928 182 G HN 1.081 nan 8.290 nan 0.000 0.495 183 V N -0.223 119.273 119.914 -0.697 0.000 3.147 183 V HA 0.763 4.883 4.120 -0.000 0.000 0.299 183 V C -1.606 174.312 176.094 -0.294 0.000 1.302 183 V CA -0.868 61.210 62.300 -0.369 0.000 1.015 183 V CB 2.193 33.980 31.823 -0.060 0.000 1.086 183 V HN 0.722 nan 8.190 nan 0.000 0.437 184 K N 4.965 125.221 120.400 -0.239 0.000 2.354 184 K HA 0.346 4.666 4.320 -0.000 0.000 0.257 184 K C -1.359 175.195 176.600 -0.075 0.000 1.062 184 K CA -0.426 55.756 56.287 -0.175 0.000 0.971 184 K CB 0.758 33.160 32.500 -0.164 0.000 1.305 184 K HN 0.622 nan 8.250 nan 0.000 0.449 185 F N 4.359 124.201 119.950 -0.180 0.000 2.427 185 F HA 0.187 4.714 4.527 -0.000 0.000 0.352 185 F C 0.411 176.110 175.800 -0.169 0.000 1.100 185 F CA -0.227 57.673 58.000 -0.166 0.000 1.191 185 F CB 0.620 39.542 39.000 -0.130 0.000 1.128 185 F HN 0.212 nan 8.300 nan 0.000 0.533 186 K N 5.403 125.381 120.400 -0.702 0.000 2.326 186 K HA 0.454 4.774 4.320 -0.000 0.000 0.275 186 K C -0.139 176.195 176.600 -0.443 0.000 1.018 186 K CA -0.038 55.934 56.287 -0.525 0.000 0.962 186 K CB 1.178 33.301 32.500 -0.629 0.000 0.953 186 K HN 0.579 nan 8.250 nan 0.000 0.475 187 V N -2.971 116.894 119.914 -0.081 0.000 3.087 187 V HA 0.756 4.876 4.120 -0.000 0.000 0.312 187 V C 0.666 176.848 176.094 0.147 0.000 1.482 187 V CA -0.233 62.150 62.300 0.139 0.000 1.015 187 V CB 0.895 32.869 31.823 0.253 0.000 1.055 187 V HN 0.780 nan 8.190 nan 0.000 0.478 188 G N -0.956 107.811 108.800 -0.055 0.000 2.159 188 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.256 188 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.256 188 G C 0.894 175.609 174.900 -0.307 0.000 0.977 188 G CA 0.571 45.169 45.100 -0.838 0.000 0.652 188 G HN 2.135 nan 8.290 nan 0.000 0.531 189 G N -0.841 107.974 108.800 0.024 0.000 3.062 189 G HA2 0.610 4.570 3.960 -0.000 0.000 0.228 189 G HA3 0.610 4.570 3.960 -0.000 0.000 0.228 189 G C 0.647 175.470 174.900 -0.127 0.000 1.094 189 G CA 0.624 45.595 45.100 -0.215 0.000 0.782 189 G HN 0.546 nan 8.290 nan 0.000 0.541 190 L N -0.381 120.930 121.223 0.147 0.000 2.225 190 L HA 0.569 4.909 4.340 -0.000 0.000 0.257 190 L C 0.673 177.686 176.870 0.239 0.000 1.101 190 L CA -1.057 53.875 54.840 0.153 0.000 1.073 190 L CB 1.110 43.276 42.059 0.178 0.000 1.627 190 L HN 0.052 nan 8.230 nan 0.000 0.518 191 S N -0.403 115.388 115.700 0.152 0.000 2.645 191 S HA 0.414 4.884 4.470 -0.000 0.000 0.266 191 S C 0.870 175.512 174.600 0.070 0.000 1.258 191 S CA 0.038 58.298 58.200 0.100 0.000 0.990 191 S CB 1.528 64.764 63.200 0.061 0.000 0.967 191 S HN 0.656 nan 8.310 nan 0.000 0.556 192 A N 1.740 124.547 122.820 -0.022 0.000 1.933 192 A HA 0.146 4.466 4.320 -0.000 0.000 0.218 192 A C 2.391 179.970 177.584 -0.008 0.000 1.175 192 A CA 1.923 53.916 52.037 -0.074 0.000 0.628 192 A CB -1.731 17.205 19.000 -0.106 0.000 0.814 192 A HN 1.345 nan 8.150 nan 0.000 0.444 193 A N -0.211 122.615 122.820 0.010 0.000 1.845 193 A HA -0.171 4.149 4.320 -0.000 0.000 0.215 193 A C 1.894 179.504 177.584 0.043 0.000 1.195 193 A CA 1.815 53.864 52.037 0.019 0.000 0.616 193 A CB -0.713 18.299 19.000 0.020 0.000 0.832 193 A HN 0.575 nan 8.150 nan 0.000 0.443 194 E N 0.014 120.255 120.200 0.067 0.000 2.035 194 E HA -0.228 4.122 4.350 -0.000 0.000 0.204 194 E C 1.741 178.417 176.600 0.128 0.000 1.025 194 E CA 1.621 58.080 56.400 0.098 0.000 0.835 194 E CB -0.244 29.529 29.700 0.120 0.000 0.764 194 E HN 0.521 nan 8.360 nan 0.000 0.457 195 D N -0.185 120.319 120.400 0.173 0.000 2.190 195 D HA -0.193 4.447 4.640 -0.000 0.000 0.200 195 D C 1.803 178.173 176.300 0.116 0.000 0.992 195 D CA 1.280 55.407 54.000 0.212 0.000 0.854 195 D CB -0.200 40.783 40.800 0.305 0.000 0.936 195 D HN 0.226 nan 8.370 nan 0.000 0.462 196 A N 1.015 123.866 122.820 0.052 0.000 1.930 196 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 196 A C 2.349 179.926 177.584 -0.012 0.000 1.175 196 A CA 1.970 54.004 52.037 -0.004 0.000 0.627 196 A CB -0.509 18.481 19.000 -0.017 0.000 0.815 196 A HN 0.243 nan 8.150 nan 0.000 0.443 197 A N -0.120 122.709 122.820 0.016 0.000 1.930 197 A HA -0.143 4.177 4.320 -0.000 0.000 0.217 197 A C 2.228 179.813 177.584 0.001 0.000 1.175 197 A CA 1.460 53.502 52.037 0.008 0.000 0.627 197 A CB -0.432 18.585 19.000 0.029 0.000 0.815 197 A HN 0.548 nan 8.150 nan 0.000 0.443 198 R N -0.584 119.945 120.500 0.048 0.000 2.096 198 R HA -0.010 4.330 4.340 -0.000 0.000 0.235 198 R C 1.878 178.083 176.300 -0.160 0.000 1.127 198 R CA 1.544 57.688 56.100 0.074 0.000 0.968 198 R CB -0.430 30.031 30.300 0.268 0.000 0.861 198 R HN 0.571 nan 8.270 nan 0.000 0.440 199 I N 0.029 120.466 120.570 -0.222 0.000 2.439 199 I HA -0.201 3.969 4.170 -0.000 0.000 0.251 199 I C 1.955 177.876 176.117 -0.326 0.000 1.139 199 I CA 1.085 62.103 61.300 -0.470 0.000 1.438 199 I CB -0.310 37.516 38.000 -0.290 0.000 1.085 199 I HN 0.153 nan 8.210 nan 0.000 0.427 200 T N 0.994 115.439 114.554 -0.182 0.000 2.674 200 T HA -0.201 4.149 4.350 -0.000 0.000 0.265 200 T C 2.155 176.774 174.700 -0.135 0.000 1.039 200 T CA 1.596 63.619 62.100 -0.128 0.000 1.150 200 T CB -0.409 68.415 68.868 -0.075 0.000 0.864 200 T HN 0.470 nan 8.240 nan 0.000 0.427 201 A N 1.845 124.590 122.820 -0.126 0.000 1.869 201 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 201 A C 2.683 180.174 177.584 -0.154 0.000 1.203 201 A CA 2.570 54.542 52.037 -0.109 0.000 0.638 201 A CB -1.459 17.498 19.000 -0.071 0.000 0.831 201 A HN 0.554 nan 8.150 nan 0.000 0.450 202 A N -1.166 121.502 122.820 -0.253 0.000 1.892 202 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 202 A C 2.315 179.803 177.584 -0.159 0.000 1.188 202 A CA 2.009 53.891 52.037 -0.258 0.000 0.631 202 A CB -0.572 18.099 19.000 -0.547 0.000 0.822 202 A HN 0.431 nan 8.150 nan 0.000 0.447 203 R N -0.458 119.946 120.500 -0.160 0.000 2.073 203 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 203 R C 2.215 178.477 176.300 -0.062 0.000 1.134 203 R CA 1.815 57.867 56.100 -0.080 0.000 0.952 203 R CB -0.644 29.601 30.300 -0.091 0.000 0.850 203 R HN 0.831 nan 8.270 nan 0.000 0.433 204 E N -0.353 119.802 120.200 -0.075 0.000 2.153 204 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 204 E C 1.585 178.157 176.600 -0.046 0.000 0.988 204 E CA 1.198 57.566 56.400 -0.053 0.000 0.811 204 E CB 0.032 29.701 29.700 -0.052 0.000 0.746 204 E HN 0.347 nan 8.360 nan 0.000 0.466 205 A N 0.532 123.307 122.820 -0.077 0.000 1.975 205 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 205 A C 2.185 179.745 177.584 -0.041 0.000 1.170 205 A CA 1.135 53.130 52.037 -0.070 0.000 0.656 205 A CB -0.177 18.695 19.000 -0.213 0.000 0.821 205 A HN 0.358 nan 8.150 nan 0.000 0.449 206 A N -1.467 121.270 122.820 -0.138 0.000 2.095 206 A HA 0.486 4.806 4.320 -0.000 0.000 0.212 206 A C 1.502 179.006 177.584 -0.133 0.000 1.162 206 A CA 1.324 53.207 52.037 -0.257 0.000 0.753 206 A CB -0.751 17.887 19.000 -0.603 0.000 0.840 206 A HN 2.041 nan 8.150 nan 0.000 0.468 207 G N -0.681 108.090 108.800 -0.048 0.000 2.698 207 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.225 207 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.225 207 G C -0.041 174.878 174.900 0.031 0.000 1.345 207 G CA 0.085 45.179 45.100 -0.010 0.000 0.871 207 G HN 0.106 nan 8.290 nan 0.000 0.540 208 D N 0.116 120.536 120.400 0.034 0.000 2.162 208 D HA -0.000 4.640 4.640 -0.000 0.000 0.203 208 D C 1.018 177.366 176.300 0.081 0.000 0.967 208 D CA 1.356 55.385 54.000 0.048 0.000 0.840 208 D CB -0.118 40.698 40.800 0.026 0.000 0.972 208 D HN 0.469 nan 8.370 nan 0.000 0.482 209 D N 0.116 120.566 120.400 0.085 0.000 2.826 209 D HA 0.077 4.717 4.640 -0.000 0.000 0.229 209 D C -0.726 175.707 176.300 0.222 0.000 1.091 209 D CA 0.297 54.361 54.000 0.106 0.000 1.061 209 D CB -0.648 40.199 40.800 0.079 0.000 1.155 209 D HN -0.006 nan 8.370 nan 0.000 0.450 210 F N 0.383 120.319 119.950 -0.023 0.000 2.604 210 F HA 0.368 4.895 4.527 -0.000 0.000 0.316 210 F C -1.218 174.545 175.800 -0.062 0.000 1.136 210 F CA -1.163 56.818 58.000 -0.031 0.000 0.989 210 F CB 1.087 40.077 39.000 -0.018 0.000 1.258 210 F HN -0.200 nan 8.300 nan 0.000 0.451 211 I N 6.463 126.745 120.570 -0.479 0.000 2.441 211 I HA 0.332 4.502 4.170 -0.000 0.000 0.287 211 I C -0.457 175.354 176.117 -0.509 0.000 1.049 211 I CA -0.149 60.898 61.300 -0.422 0.000 1.381 211 I CB 0.806 38.555 38.000 -0.417 0.000 1.409 211 I HN 0.375 nan 8.210 nan 0.000 0.523 212 I N 6.186 126.563 120.570 -0.322 0.000 2.439 212 I HA 0.329 4.499 4.170 -0.000 0.000 0.285 212 I C -0.663 175.271 176.117 -0.304 0.000 1.021 212 I CA -0.323 60.810 61.300 -0.279 0.000 1.091 212 I CB 1.592 39.498 38.000 -0.156 0.000 1.242 212 I HN 0.568 nan 8.210 nan 0.000 0.439 213 C N 6.434 125.514 119.300 -0.367 0.000 2.470 213 C HA 0.735 5.195 4.460 -0.000 0.000 0.341 213 C C 0.062 174.962 174.990 -0.151 0.000 1.190 213 C CA -0.687 58.081 59.018 -0.415 0.000 1.904 213 C CB 1.603 28.823 27.740 -0.866 0.000 2.354 213 C HN 0.696 nan 8.230 nan 0.000 0.509 214 I N -0.562 119.996 120.570 -0.020 0.000 2.689 214 I HA 0.730 4.900 4.170 -0.000 0.000 0.299 214 I C -1.460 174.789 176.117 0.221 0.000 1.059 214 I CA -0.166 61.181 61.300 0.079 0.000 1.055 214 I CB 2.017 39.994 38.000 -0.039 0.000 1.243 214 I HN 0.410 nan 8.210 nan 0.000 0.425 215 D N 3.816 124.327 120.400 0.186 0.000 2.620 215 D HA 0.600 5.240 4.640 -0.000 0.000 0.252 215 D C 0.169 176.583 176.300 0.191 0.000 1.207 215 D CA -0.436 53.700 54.000 0.227 0.000 0.884 215 D CB 2.341 43.230 40.800 0.149 0.000 1.262 215 D HN 0.741 nan 8.370 nan 0.000 0.552 216 A N 3.671 126.650 122.820 0.265 0.000 2.195 216 A HA 0.119 4.439 4.320 -0.000 0.000 0.210 216 A C 0.917 178.515 177.584 0.022 0.000 1.165 216 A CA -0.015 52.086 52.037 0.106 0.000 0.806 216 A CB -0.243 18.843 19.000 0.143 0.000 0.847 216 A HN 0.738 nan 8.150 nan 0.000 0.482 217 N N 0.020 118.766 118.700 0.078 0.000 2.725 217 N HA -0.234 4.506 4.740 -0.000 0.000 0.249 217 N C -0.489 175.046 175.510 0.043 0.000 1.103 217 N CA 1.208 54.297 53.050 0.066 0.000 0.707 217 N CB -1.335 37.196 38.487 0.073 0.000 1.043 217 N HN 0.788 nan 8.380 nan 0.000 0.553 218 Q N -4.186 115.628 119.800 0.023 0.000 2.506 218 Q HA -0.203 4.137 4.340 -0.000 0.000 0.268 218 Q C 1.165 177.169 176.000 0.007 0.000 1.002 218 Q CA 0.921 56.737 55.803 0.021 0.000 1.052 218 Q CB -1.908 26.878 28.738 0.079 0.000 1.383 218 Q HN 0.636 nan 8.270 nan 0.000 0.537 219 G N -1.034 107.722 108.800 -0.075 0.000 2.551 219 G HA2 0.022 3.982 3.960 -0.000 0.000 0.216 219 G HA3 0.022 3.982 3.960 -0.000 0.000 0.216 219 G C 0.167 174.997 174.900 -0.116 0.000 1.137 219 G CA 0.392 45.407 45.100 -0.143 0.000 0.798 219 G HN 0.219 nan 8.290 nan 0.000 0.536 220 Y N -0.420 119.929 120.300 0.082 0.000 2.519 220 Y HA 0.642 5.192 4.550 0.000 0.000 0.324 220 Y C 0.418 176.332 175.900 0.024 0.000 1.214 220 Y CA -1.424 56.718 58.100 0.071 0.000 1.260 220 Y CB 1.073 39.599 38.460 0.111 0.000 1.311 220 Y HN -0.237 nan 8.280 nan 0.000 0.505 221 K N 1.807 122.345 120.400 0.229 0.000 2.143 221 K HA 0.300 4.620 4.320 -0.000 0.000 0.272 221 K C -1.925 174.719 176.600 0.074 0.000 1.001 221 K CA -1.806 54.544 56.287 0.105 0.000 0.915 221 K CB 0.959 33.511 32.500 0.086 0.000 1.047 221 K HN 0.192 nan 8.250 nan 0.000 0.458 222 P HA -0.353 nan 4.420 nan 0.000 0.218 222 P C 0.598 177.900 177.300 0.004 0.000 1.165 222 P CA 2.089 65.187 63.100 -0.003 0.000 0.922 222 P CB 0.114 31.802 31.700 -0.020 0.000 0.794 223 A N -1.106 121.718 122.820 0.006 0.000 1.917 223 A HA -0.224 4.096 4.320 -0.000 0.000 0.219 223 A C 2.335 179.909 177.584 -0.017 0.000 1.182 223 A CA 2.390 54.427 52.037 0.001 0.000 0.633 223 A CB -1.760 17.243 19.000 0.005 0.000 0.819 223 A HN 0.097 nan 8.150 nan 0.000 0.448 224 V N -0.480 119.416 119.914 -0.029 0.000 2.379 224 V HA -0.167 3.953 4.120 -0.000 0.000 0.245 224 V C 3.022 178.994 176.094 -0.204 0.000 1.044 224 V CA 1.705 63.933 62.300 -0.120 0.000 1.036 224 V CB -1.277 30.468 31.823 -0.130 0.000 0.664 224 V HN 0.623 nan 8.190 nan 0.000 0.453 225 A N -0.018 122.744 122.820 -0.097 0.000 1.908 225 A HA -0.173 4.147 4.320 -0.000 0.000 0.218 225 A C 2.401 180.061 177.584 0.126 0.000 1.181 225 A CA 2.161 54.232 52.037 0.057 0.000 0.627 225 A CB -0.709 18.340 19.000 0.083 0.000 0.818 225 A HN 0.335 nan 8.150 nan 0.000 0.445 226 V N 0.487 120.430 119.914 0.048 0.000 2.427 226 V HA -0.222 3.897 4.120 -0.000 0.000 0.248 226 V C 2.419 178.534 176.094 0.033 0.000 1.051 226 V CA 2.247 64.580 62.300 0.055 0.000 1.048 226 V CB -0.686 31.153 31.823 0.028 0.000 0.666 226 V HN 0.634 nan 8.190 nan 0.000 0.456 227 D N 0.076 120.471 120.400 -0.009 0.000 2.092 227 D HA -0.186 4.454 4.640 -0.000 0.000 0.193 227 D C 2.085 178.366 176.300 -0.031 0.000 0.994 227 D CA 1.616 55.601 54.000 -0.025 0.000 0.828 227 D CB -0.127 40.643 40.800 -0.051 0.000 0.963 227 D HN 0.314 nan 8.370 nan 0.000 0.450 228 L N 0.541 121.727 121.223 -0.062 0.000 1.994 228 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 228 L C 2.554 179.399 176.870 -0.042 0.000 1.071 228 L CA 2.203 56.996 54.840 -0.078 0.000 0.745 228 L CB -1.240 40.731 42.059 -0.148 0.000 0.892 228 L HN -0.030 nan 8.230 nan 0.000 0.431 229 S N -0.755 114.972 115.700 0.045 0.000 2.389 229 S HA -0.281 4.189 4.470 -0.000 0.000 0.231 229 S C 2.161 176.784 174.600 0.038 0.000 1.052 229 S CA 1.866 60.117 58.200 0.084 0.000 1.053 229 S CB -0.276 63.055 63.200 0.219 0.000 0.886 229 S HN 0.532 nan 8.310 nan 0.000 0.456 230 R N -0.173 120.346 120.500 0.031 0.000 2.119 230 R HA 0.151 4.491 4.340 -0.000 0.000 0.222 230 R C 2.648 178.948 176.300 -0.000 0.000 1.088 230 R CA 0.802 56.913 56.100 0.019 0.000 0.984 230 R CB -0.184 30.127 30.300 0.019 0.000 0.884 230 R HN 0.362 nan 8.270 nan 0.000 0.447 231 R N 0.989 121.481 120.500 -0.014 0.000 2.115 231 R HA -0.038 4.302 4.340 -0.000 0.000 0.230 231 R C 2.008 178.288 176.300 -0.032 0.000 1.111 231 R CA 1.203 57.289 56.100 -0.023 0.000 0.976 231 R CB -0.120 30.162 30.300 -0.030 0.000 0.870 231 R HN 0.331 nan 8.270 nan 0.000 0.445 232 I N -3.428 117.116 120.570 -0.044 0.000 3.904 232 I HA 0.341 4.511 4.170 -0.000 0.000 0.333 232 I C 1.563 177.658 176.117 -0.037 0.000 1.361 232 I CA -0.022 61.244 61.300 -0.056 0.000 1.116 232 I CB 0.379 38.323 38.000 -0.094 0.000 1.028 232 I HN -0.124 nan 8.210 nan 0.000 0.398 233 A N 1.599 124.410 122.820 -0.016 0.000 1.986 233 A HA -0.291 4.029 4.320 -0.000 0.000 0.220 233 A C 1.577 179.159 177.584 -0.003 0.000 1.171 233 A CA 2.276 54.313 52.037 0.000 0.000 0.640 233 A CB -0.599 18.407 19.000 0.010 0.000 0.811 233 A HN 0.594 nan 8.150 nan 0.000 0.451 234 D N -1.268 119.126 120.400 -0.010 0.000 2.738 234 D HA 0.353 4.993 4.640 -0.000 0.000 0.246 234 D C 0.503 176.792 176.300 -0.018 0.000 1.270 234 D CA -0.024 53.970 54.000 -0.009 0.000 0.833 234 D CB -0.163 40.633 40.800 -0.007 0.000 1.040 234 D HN 0.339 nan 8.370 nan 0.000 0.487 235 L N -0.174 121.033 121.223 -0.027 0.000 2.906 235 L HA 0.248 4.588 4.340 -0.000 0.000 0.255 235 L C 0.356 177.204 176.870 -0.036 0.000 1.166 235 L CA -0.388 54.429 54.840 -0.039 0.000 0.977 235 L CB -0.175 41.846 42.059 -0.063 0.000 1.313 235 L HN 0.001 nan 8.230 nan 0.000 0.549 236 N N 2.125 120.812 118.700 -0.022 0.000 2.671 236 N HA -0.204 4.536 4.740 -0.000 0.000 0.261 236 N C -0.590 174.898 175.510 -0.038 0.000 1.053 236 N CA 0.262 53.301 53.050 -0.018 0.000 0.732 236 N CB -0.558 37.922 38.487 -0.012 0.000 0.887 236 N HN 0.113 nan 8.380 nan 0.000 0.546 237 I N 1.543 122.091 120.570 -0.037 0.000 2.322 237 I HA 0.113 4.283 4.170 -0.000 0.000 0.292 237 I C 1.815 177.916 176.117 -0.026 0.000 1.060 237 I CA -0.190 61.074 61.300 -0.060 0.000 1.309 237 I CB 1.149 39.111 38.000 -0.063 0.000 1.415 237 I HN 0.366 nan 8.210 nan 0.000 0.492 238 R N 7.312 127.757 120.500 -0.091 0.000 2.112 238 R HA -0.163 4.177 4.340 -0.000 0.000 0.242 238 R C -0.501 175.894 176.300 0.157 0.000 1.137 238 R CA 1.898 57.961 56.100 -0.061 0.000 0.944 238 R CB 0.050 30.165 30.300 -0.308 0.000 0.857 238 R HN 0.734 nan 8.270 nan 0.000 0.435 239 W N -3.370 117.947 121.300 0.028 0.000 3.298 239 W HA 0.309 4.969 4.660 -0.000 0.000 0.302 239 W C -1.893 174.719 176.519 0.156 0.000 1.255 239 W CA -1.994 55.400 57.345 0.081 0.000 1.196 239 W CB -0.062 29.437 29.460 0.064 0.000 1.364 239 W HN -0.104 nan 8.180 nan 0.000 0.566 240 F N 3.629 123.807 119.950 0.379 0.000 2.313 240 F HA 0.357 4.884 4.527 -0.000 0.000 0.369 240 F C 0.337 176.298 175.800 0.267 0.000 1.109 240 F CA -0.800 57.359 58.000 0.265 0.000 1.132 240 F CB 0.630 39.726 39.000 0.160 0.000 1.291 240 F HN 0.611 nan 8.300 nan 0.000 0.496 241 E N 5.815 126.425 120.200 0.684 0.000 2.229 241 E HA 0.072 4.421 4.350 -0.000 0.000 0.283 241 E C -0.332 176.388 176.600 0.199 0.000 1.030 241 E CA -0.259 56.360 56.400 0.365 0.000 0.836 241 E CB 0.640 30.604 29.700 0.440 0.000 1.068 241 E HN 0.679 nan 8.360 nan 0.000 0.401 242 E N 3.629 123.843 120.200 0.023 0.000 2.202 242 E HA -0.185 4.165 4.350 -0.000 0.000 0.169 242 E C -1.897 174.653 176.600 -0.084 0.000 1.536 242 E CA 0.070 56.447 56.400 -0.038 0.000 0.664 242 E CB -0.300 29.415 29.700 0.026 0.000 1.064 242 E HN 0.572 nan 8.360 nan 0.000 0.327 243 P HA -0.094 nan 4.420 nan 0.000 0.218 243 P C 0.862 178.097 177.300 -0.108 0.000 1.152 243 P CA 1.226 64.052 63.100 -0.457 0.000 0.826 243 P CB 0.111 31.037 31.700 -1.290 0.000 0.790 244 V N -3.039 116.796 119.914 -0.132 0.000 3.093 244 V HA 0.447 4.567 4.120 -0.000 0.000 0.320 244 V C 0.139 176.185 176.094 -0.080 0.000 1.093 244 V CA -1.331 60.923 62.300 -0.075 0.000 1.016 244 V CB 1.066 32.814 31.823 -0.125 0.000 1.096 244 V HN -0.100 nan 8.190 nan 0.000 0.452 245 E N 2.177 122.310 120.200 -0.112 0.000 2.436 245 E HA -0.034 4.316 4.350 -0.000 0.000 0.262 245 E C 0.874 177.316 176.600 -0.263 0.000 1.063 245 E CA 0.495 56.808 56.400 -0.144 0.000 0.944 245 E CB 0.500 30.071 29.700 -0.216 0.000 0.950 245 E HN 0.939 nan 8.360 nan 0.000 0.444 246 W N 3.942 125.123 121.300 -0.199 0.000 2.358 246 W HA -0.269 4.391 4.660 0.000 0.000 0.303 246 W C 1.577 177.991 176.519 -0.176 0.000 1.208 246 W CA 1.737 58.987 57.345 -0.158 0.000 1.274 246 W CB -1.007 28.421 29.460 -0.054 0.000 1.138 246 W HN 0.806 nan 8.180 nan 0.000 0.515 247 H N 0.947 119.336 119.070 -1.134 0.000 2.352 247 H HA -0.130 4.426 4.556 -0.000 0.000 0.299 247 H C 1.059 176.136 175.328 -0.419 0.000 1.097 247 H CA 1.929 57.354 56.048 -1.039 0.000 1.311 247 H CB -1.104 27.936 29.762 -1.203 0.000 1.377 247 H HN 0.202 nan 8.280 nan 0.000 0.504 248 N N 0.407 118.824 118.700 -0.471 0.000 2.553 248 N HA 0.015 4.755 4.740 -0.000 0.000 0.298 248 N C 0.361 175.730 175.510 -0.235 0.000 1.596 248 N CA 0.199 53.123 53.050 -0.209 0.000 0.910 248 N CB 0.163 38.610 38.487 -0.067 0.000 1.336 248 N HN 0.448 nan 8.380 nan 0.000 0.497 249 D N 0.298 120.560 120.400 -0.230 0.000 2.123 249 D HA -0.239 4.401 4.640 -0.000 0.000 0.196 249 D C 1.178 177.386 176.300 -0.154 0.000 0.992 249 D CA 1.497 55.389 54.000 -0.181 0.000 0.833 249 D CB 0.067 40.793 40.800 -0.124 0.000 0.954 249 D HN 0.306 nan 8.370 nan 0.000 0.455 250 K N 0.310 120.629 120.400 -0.136 0.000 1.977 250 K HA -0.114 4.206 4.320 -0.000 0.000 0.218 250 K C 2.632 179.152 176.600 -0.134 0.000 1.051 250 K CA 1.642 57.847 56.287 -0.136 0.000 0.953 250 K CB -0.214 32.214 32.500 -0.120 0.000 0.727 250 K HN 0.079 nan 8.250 nan 0.000 0.445 251 R N 0.978 121.412 120.500 -0.110 0.000 2.081 251 R HA -0.009 4.331 4.340 -0.000 0.000 0.235 251 R C 1.373 177.612 176.300 -0.102 0.000 1.131 251 R CA 0.593 56.638 56.100 -0.092 0.000 0.960 251 R CB -0.244 30.017 30.300 -0.064 0.000 0.856 251 R HN 0.091 nan 8.270 nan 0.000 0.436 255 D N 1.221 121.523 120.400 -0.164 0.000 2.144 255 D HA -0.107 4.533 4.640 -0.000 0.000 0.199 255 D C 1.638 177.891 176.300 -0.077 0.000 0.984 255 D CA 1.519 55.476 54.000 -0.071 0.000 0.834 255 D CB 0.067 40.852 40.800 -0.025 0.000 0.955 255 D HN 0.143 nan 8.370 nan 0.000 0.465 256 V N 0.822 120.666 119.914 -0.117 0.000 2.759 256 V HA -0.163 3.957 4.120 -0.000 0.000 0.256 256 V C 2.320 178.367 176.094 -0.079 0.000 1.080 256 V CA 1.473 63.724 62.300 -0.082 0.000 1.101 256 V CB -0.199 31.542 31.823 -0.137 0.000 0.698 256 V HN 0.023 nan 8.190 nan 0.000 0.477 257 R N -1.492 118.892 120.500 -0.194 0.000 2.090 257 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 257 R C 1.984 178.211 176.300 -0.121 0.000 1.110 257 R CA 1.939 57.901 56.100 -0.230 0.000 0.973 257 R CB -0.244 29.780 30.300 -0.461 0.000 0.869 257 R HN 0.612 nan 8.270 nan 0.000 0.440 258 Y N -0.292 120.006 120.300 -0.002 0.000 2.503 258 Y HA 0.196 4.746 4.550 -0.000 0.000 0.278 258 Y C 1.721 177.626 175.900 0.008 0.000 1.111 258 Y CA 0.229 58.330 58.100 0.002 0.000 1.270 258 Y CB 0.154 38.611 38.460 -0.007 0.000 1.063 258 Y HN 0.105 nan 8.280 nan 0.000 0.548 259 Q N -0.511 119.373 119.800 0.140 0.000 2.391 259 Q HA 0.184 4.524 4.340 -0.000 0.000 0.211 259 Q C 1.476 177.520 176.000 0.074 0.000 0.908 259 Q CA 0.356 56.213 55.803 0.090 0.000 0.920 259 Q CB 0.321 29.096 28.738 0.061 0.000 1.056 259 Q HN 0.396 nan 8.270 nan 0.000 0.523 260 G N -0.253 108.593 108.800 0.076 0.000 2.494 260 G HA2 0.177 4.137 3.960 -0.000 0.000 0.270 260 G HA3 0.177 4.137 3.960 -0.000 0.000 0.270 260 G C 0.310 175.263 174.900 0.088 0.000 1.423 260 G CA -0.274 44.878 45.100 0.087 0.000 1.055 260 G HN 0.114 nan 8.290 nan 0.000 0.536 261 S N -1.453 114.303 115.700 0.094 0.000 2.733 261 S HA 0.283 4.753 4.470 -0.000 0.000 0.247 261 S C 0.068 174.722 174.600 0.090 0.000 1.043 261 S CA 0.173 58.421 58.200 0.079 0.000 1.066 261 S CB 0.580 63.813 63.200 0.055 0.000 1.045 261 S HN 0.960 nan 8.310 nan 0.000 0.586 262 V N 0.826 120.815 119.914 0.124 0.000 2.823 262 V HA 0.718 4.838 4.120 -0.000 0.000 0.312 262 V C -3.298 172.895 176.094 0.165 0.000 1.072 262 V CA -2.612 59.773 62.300 0.141 0.000 0.937 262 V CB 1.680 33.589 31.823 0.143 0.000 1.013 262 V HN -0.122 nan 8.190 nan 0.000 0.430 263 P HA 0.244 nan 4.420 nan 0.000 0.269 263 P C -0.965 176.430 177.300 0.159 0.000 1.211 263 P CA 0.102 63.285 63.100 0.139 0.000 0.781 263 P CB 0.494 32.294 31.700 0.166 0.000 0.877 264 V N 1.447 121.380 119.914 0.032 0.000 2.628 264 V HA 0.465 4.585 4.120 -0.000 0.000 0.306 264 V C -0.204 175.795 176.094 -0.158 0.000 1.045 264 V CA -0.400 61.885 62.300 -0.026 0.000 0.905 264 V CB 2.045 33.797 31.823 -0.118 0.000 0.997 264 V HN 0.734 nan 8.190 nan 0.000 0.436 265 C N 4.210 123.393 119.300 -0.196 0.000 2.482 265 C HA 0.992 5.452 4.460 -0.000 0.000 0.317 265 C C 0.035 174.901 174.990 -0.207 0.000 1.197 265 C CA 0.387 59.183 59.018 -0.371 0.000 1.432 265 C CB 0.206 27.408 27.740 -0.897 0.000 2.062 265 C HN 1.330 nan 8.230 nan 0.000 0.471 266 A N 3.231 125.932 122.820 -0.198 0.000 2.536 266 A HA 0.912 5.232 4.320 -0.000 0.000 0.293 266 A C 0.320 177.845 177.584 -0.098 0.000 1.119 266 A CA 0.203 52.170 52.037 -0.117 0.000 0.654 266 A CB 0.419 19.347 19.000 -0.120 0.000 1.291 266 A HN 2.426 nan 8.150 nan 0.000 0.439 267 G N -1.146 107.629 108.800 -0.042 0.000 2.705 267 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.193 267 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.193 267 G C 1.178 176.167 174.900 0.148 0.000 1.015 267 G CA 1.163 46.273 45.100 0.016 0.000 0.743 267 G HN 1.284 nan 8.290 nan 0.000 0.476 268 Q N 0.739 120.603 119.800 0.105 0.000 2.135 268 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 268 Q C 1.874 177.965 176.000 0.152 0.000 0.981 268 Q CA 2.294 58.178 55.803 0.136 0.000 0.856 268 Q CB -0.454 28.279 28.738 -0.009 0.000 0.902 268 Q HN 0.421 nan 8.270 nan 0.000 0.425 269 T N 1.276 115.868 114.554 0.063 0.000 3.160 269 T HA 0.053 4.403 4.350 -0.000 0.000 0.257 269 T C -0.104 174.499 174.700 -0.162 0.000 1.147 269 T CA 0.170 62.247 62.100 -0.038 0.000 1.064 269 T CB 0.083 68.943 68.868 -0.013 0.000 0.949 269 T HN 0.260 nan 8.240 nan 0.000 0.526 270 E N 0.837 121.007 120.200 -0.051 0.000 2.343 270 E HA 0.214 4.564 4.350 -0.000 0.000 0.269 270 E C 0.212 176.903 176.600 0.151 0.000 1.047 270 E CA -0.453 55.916 56.400 -0.052 0.000 0.874 270 E CB 0.562 30.273 29.700 0.018 0.000 1.033 270 E HN 0.122 nan 8.360 nan 0.000 0.409 271 F N -0.037 119.917 119.950 0.006 0.000 2.473 271 F HA -0.005 4.522 4.527 0.000 0.000 0.294 271 F C 1.463 177.390 175.800 0.212 0.000 1.103 271 F CA 0.079 58.087 58.000 0.013 0.000 1.442 271 F CB -0.205 38.785 39.000 -0.016 0.000 1.097 271 F HN 0.285 nan 8.300 nan 0.000 0.547 272 S N -1.715 114.233 115.700 0.414 0.000 2.776 272 S HA 0.716 5.186 4.470 -0.000 0.000 0.292 272 S C 0.784 175.356 174.600 -0.045 0.000 1.187 272 S CA -0.287 58.130 58.200 0.362 0.000 0.834 272 S CB 1.187 64.573 63.200 0.311 0.000 1.199 272 S HN -0.003 nan 8.310 nan 0.000 0.514 273 A N 1.301 124.038 122.820 -0.138 0.000 1.933 273 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 273 A C 2.196 179.634 177.584 -0.243 0.000 1.175 273 A CA 2.216 54.025 52.037 -0.380 0.000 0.628 273 A CB -1.614 17.252 19.000 -0.224 0.000 0.814 273 A HN 0.831 nan 8.150 nan 0.000 0.444 274 S N -0.385 115.258 115.700 -0.096 0.000 2.359 274 S HA -0.099 4.371 4.470 -0.000 0.000 0.224 274 S C 2.115 176.656 174.600 -0.099 0.000 1.035 274 S CA 1.251 59.413 58.200 -0.064 0.000 1.018 274 S CB -0.787 62.415 63.200 0.004 0.000 0.876 274 S HN 0.789 nan 8.310 nan 0.000 0.448 275 G N 0.337 109.080 108.800 -0.094 0.000 2.469 275 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.220 275 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.220 275 G C 1.581 176.373 174.900 -0.181 0.000 1.136 275 G CA 1.254 46.282 45.100 -0.121 0.000 0.759 275 G HN 0.572 nan 8.290 nan 0.000 0.562 276 C N -0.341 118.800 119.300 -0.266 0.000 2.446 276 C HA 0.090 4.550 4.460 -0.000 0.000 0.277 276 C C 2.823 177.641 174.990 -0.288 0.000 1.275 276 C CA 0.812 59.637 59.018 -0.322 0.000 1.727 276 C CB -0.805 26.623 27.740 -0.519 0.000 2.010 276 C HN 0.602 nan 8.230 nan 0.000 0.486 277 R N 1.220 121.579 120.500 -0.235 0.000 2.091 277 R HA -0.163 4.177 4.340 -0.000 0.000 0.238 277 R C 1.637 177.811 176.300 -0.210 0.000 1.136 277 R CA 2.153 58.147 56.100 -0.176 0.000 0.959 277 R CB -0.472 29.795 30.300 -0.055 0.000 0.856 277 R HN 0.447 nan 8.270 nan 0.000 0.437 278 D N 0.607 120.912 120.400 -0.159 0.000 2.123 278 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 278 D C 0.876 177.060 176.300 -0.193 0.000 0.992 278 D CA 0.631 54.547 54.000 -0.140 0.000 0.833 278 D CB -0.259 40.476 40.800 -0.109 0.000 0.954 278 D HN 0.074 nan 8.370 nan 0.000 0.455 282 T N -0.478 113.988 114.554 -0.146 0.000 3.014 282 T HA 0.283 4.633 4.350 -0.000 0.000 0.263 282 T C 1.347 176.005 174.700 -0.071 0.000 1.078 282 T CA 1.168 63.212 62.100 -0.093 0.000 1.135 282 T CB 0.024 68.822 68.868 -0.116 0.000 0.895 282 T HN 0.554 nan 8.240 nan 0.000 0.480 283 G N 0.647 109.378 108.800 -0.114 0.000 2.142 283 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.225 283 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.225 283 G C 0.815 175.594 174.900 -0.202 0.000 1.015 283 G CA 0.319 45.378 45.100 -0.069 0.000 0.716 283 G HN 0.639 nan 8.290 nan 0.000 0.508 284 A N -0.625 122.063 122.820 -0.219 0.000 1.935 284 A HA 0.625 4.945 4.320 -0.000 0.000 0.214 284 A C 1.416 178.852 177.584 -0.247 0.000 1.178 284 A CA 1.487 53.375 52.037 -0.248 0.000 0.640 284 A CB -0.129 18.744 19.000 -0.210 0.000 0.825 284 A HN 1.573 nan 8.150 nan 0.000 0.447 285 I N -5.430 115.004 120.570 -0.227 0.000 2.910 285 I HA 0.519 4.689 4.170 -0.000 0.000 0.310 285 I C -0.459 175.554 176.117 -0.173 0.000 1.043 285 I CA -0.785 60.388 61.300 -0.211 0.000 1.053 285 I CB 1.680 39.543 38.000 -0.228 0.000 1.242 285 I HN -0.092 nan 8.210 nan 0.000 0.452 286 D N 1.698 122.001 120.400 -0.162 0.000 2.470 286 D HA 0.226 4.865 4.640 -0.000 0.000 0.238 286 D C -0.033 176.175 176.300 -0.152 0.000 1.054 286 D CA 0.958 54.893 54.000 -0.108 0.000 0.896 286 D CB 1.773 42.540 40.800 -0.054 0.000 1.118 286 D HN 0.299 nan 8.370 nan 0.000 0.497 287 V N 1.018 120.775 119.914 -0.263 0.000 2.760 287 V HA 0.252 4.372 4.120 -0.000 0.000 0.309 287 V C -0.673 175.204 176.094 -0.361 0.000 1.077 287 V CA -1.007 61.078 62.300 -0.358 0.000 0.910 287 V CB 2.754 34.186 31.823 -0.652 0.000 1.008 287 V HN 0.155 nan 8.190 nan 0.000 0.424 288 C N 5.005 124.136 119.300 -0.282 0.000 2.303 288 C HA 0.598 5.058 4.460 -0.000 0.000 0.326 288 C C 0.618 175.522 174.990 -0.143 0.000 1.285 288 C CA -0.519 58.366 59.018 -0.222 0.000 1.675 288 C CB 0.396 27.999 27.740 -0.229 0.000 2.289 288 C HN 0.993 nan 8.230 nan 0.000 0.512 289 N N 4.345 123.004 118.700 -0.069 0.000 2.538 289 N HA 0.095 4.835 4.740 -0.000 0.000 0.291 289 N C -0.538 175.061 175.510 0.148 0.000 1.323 289 N CA -0.585 52.499 53.050 0.058 0.000 0.934 289 N CB -0.299 38.225 38.487 0.061 0.000 1.255 289 N HN 0.590 nan 8.380 nan 0.000 0.509 290 F N 2.025 121.951 119.950 -0.040 0.000 2.612 290 F HA 0.033 4.560 4.527 -0.000 0.000 0.389 290 F C 0.402 176.225 175.800 0.038 0.000 1.055 290 F CA -0.166 57.826 58.000 -0.013 0.000 1.232 290 F CB 0.395 39.306 39.000 -0.148 0.000 1.044 290 F HN 0.148 nan 8.300 nan 0.000 0.560 291 D N 3.931 124.163 120.400 -0.280 0.000 2.359 291 D HA 0.113 4.753 4.640 -0.000 0.000 0.230 291 D C 0.983 177.127 176.300 -0.259 0.000 1.118 291 D CA 0.205 53.990 54.000 -0.359 0.000 0.844 291 D CB 1.245 42.103 40.800 0.098 0.000 1.059 291 D HN 0.553 nan 8.370 nan 0.000 0.493 292 S N 2.135 117.844 115.700 0.014 0.000 2.382 292 S HA -0.159 4.311 4.470 -0.000 0.000 0.228 292 S C 1.768 176.460 174.600 0.152 0.000 1.027 292 S CA 0.875 59.140 58.200 0.109 0.000 0.991 292 S CB -0.181 63.118 63.200 0.165 0.000 0.823 292 S HN 0.324 nan 8.310 nan 0.000 0.469 293 S N -0.218 115.610 115.700 0.213 0.000 2.442 293 S HA -0.003 4.466 4.470 -0.000 0.000 0.236 293 S C 0.989 175.756 174.600 0.278 0.000 1.007 293 S CA 0.886 59.215 58.200 0.214 0.000 0.965 293 S CB -0.363 62.948 63.200 0.186 0.000 0.773 293 S HN 0.798 nan 8.310 nan 0.000 0.504 294 W N 1.731 123.044 121.300 0.022 0.000 3.107 294 W HA 0.385 5.045 4.660 -0.000 0.000 0.293 294 W C 0.411 176.923 176.519 -0.011 0.000 1.239 294 W CA -0.617 56.734 57.345 0.009 0.000 1.653 294 W CB 0.001 29.464 29.460 0.005 0.000 1.068 294 W HN 0.030 nan 8.180 nan 0.000 0.615 295 S N -0.432 115.316 115.700 0.079 0.000 2.751 295 S HA 0.448 4.918 4.470 -0.000 0.000 0.247 295 S C 0.830 175.570 174.600 0.233 0.000 1.103 295 S CA 0.176 58.395 58.200 0.031 0.000 1.090 295 S CB 0.415 63.440 63.200 -0.292 0.000 0.928 295 S HN 0.267 nan 8.310 nan 0.000 0.502 296 G N 0.963 109.935 108.800 0.285 0.000 2.163 296 G HA2 0.189 4.149 3.960 -0.000 0.000 0.213 296 G HA3 0.189 4.149 3.960 -0.000 0.000 0.213 296 G C 0.630 175.856 174.900 0.543 0.000 0.991 296 G CA -0.141 45.250 45.100 0.485 0.000 0.653 296 G HN 1.518 nan 8.290 nan 0.000 0.518 297 G N -0.802 108.205 108.800 0.345 0.000 2.760 297 G HA2 0.132 4.092 3.960 -0.000 0.000 0.246 297 G HA3 0.132 4.092 3.960 -0.000 0.000 0.246 297 G C -0.936 174.094 174.900 0.218 0.000 1.359 297 G CA 0.217 45.497 45.100 0.301 0.000 0.861 297 G HN 0.584 nan 8.290 nan 0.000 0.541 298 P HA -0.069 nan 4.420 nan 0.000 0.217 298 P C 2.057 179.238 177.300 -0.197 0.000 1.148 298 P CA 2.436 65.388 63.100 -0.246 0.000 0.828 298 P CB -0.054 31.274 31.700 -0.620 0.000 0.783 299 T N -1.111 113.448 114.554 0.007 0.000 2.746 299 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 299 T C 1.811 176.313 174.700 -0.330 0.000 1.039 299 T CA 1.677 63.681 62.100 -0.161 0.000 1.142 299 T CB -0.710 67.906 68.868 -0.420 0.000 0.866 299 T HN 0.073 nan 8.240 nan 0.000 0.444 300 A N -0.369 122.329 122.820 -0.204 0.000 1.935 300 A HA 0.041 4.361 4.320 -0.000 0.000 0.214 300 A C 2.000 179.718 177.584 0.224 0.000 1.178 300 A CA 0.780 52.796 52.037 -0.034 0.000 0.640 300 A CB -0.943 18.236 19.000 0.298 0.000 0.825 300 A HN 0.677 nan 8.150 nan 0.000 0.447 301 W N 0.771 122.137 121.300 0.110 0.000 2.358 301 W HA -0.145 4.515 4.660 -0.000 0.000 0.303 301 W C 1.603 178.115 176.519 -0.012 0.000 1.208 301 W CA 1.884 59.341 57.345 0.186 0.000 1.274 301 W CB -0.147 29.332 29.460 0.032 0.000 1.138 301 W HN 0.247 nan 8.180 nan 0.000 0.515 302 L N 0.220 121.528 121.223 0.143 0.000 2.201 302 L HA -0.129 4.211 4.340 -0.000 0.000 0.212 302 L C 2.561 179.352 176.870 -0.131 0.000 1.105 302 L CA 1.106 55.935 54.840 -0.018 0.000 0.775 302 L CB -0.704 41.263 42.059 -0.154 0.000 0.913 302 L HN -0.051 nan 8.230 nan 0.000 0.440 303 R N -0.757 119.655 120.500 -0.146 0.000 2.062 303 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 303 R C 2.314 178.484 176.300 -0.217 0.000 1.128 303 R CA 1.755 57.756 56.100 -0.164 0.000 0.960 303 R CB -0.590 29.606 30.300 -0.172 0.000 0.855 303 R HN 0.259 nan 8.270 nan 0.000 0.432 304 T N 1.065 115.431 114.554 -0.314 0.000 2.684 304 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 304 T C 1.939 176.383 174.700 -0.425 0.000 1.036 304 T CA 1.542 63.364 62.100 -0.463 0.000 1.148 304 T CB -0.272 68.143 68.868 -0.756 0.000 0.863 304 T HN 0.379 nan 8.240 nan 0.000 0.436 305 A N 1.227 123.720 122.820 -0.545 0.000 1.972 305 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 305 A C 2.584 180.146 177.584 -0.036 0.000 1.169 305 A CA 1.820 53.621 52.037 -0.393 0.000 0.635 305 A CB -0.944 17.712 19.000 -0.574 0.000 0.810 305 A HN 0.517 nan 8.150 nan 0.000 0.446 306 A N 0.013 122.770 122.820 -0.106 0.000 1.898 306 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 306 A C 2.101 179.630 177.584 -0.091 0.000 1.181 306 A CA 1.389 53.378 52.037 -0.080 0.000 0.620 306 A CB -0.552 18.398 19.000 -0.083 0.000 0.819 306 A HN 0.482 nan 8.150 nan 0.000 0.442 307 I N -0.069 120.442 120.570 -0.099 0.000 2.179 307 I HA -0.307 3.863 4.170 -0.000 0.000 0.242 307 I C 2.999 179.128 176.117 0.019 0.000 1.088 307 I CA 1.070 62.342 61.300 -0.047 0.000 1.357 307 I CB -0.433 37.532 38.000 -0.057 0.000 1.051 307 I HN 0.359 nan 8.210 nan 0.000 0.409 308 A N 1.017 123.826 122.820 -0.020 0.000 1.958 308 A HA -0.318 4.002 4.320 -0.000 0.000 0.221 308 A C 2.443 180.034 177.584 0.011 0.000 1.178 308 A CA 2.880 54.935 52.037 0.030 0.000 0.642 308 A CB -1.412 17.610 19.000 0.037 0.000 0.816 308 A HN 0.583 nan 8.150 nan 0.000 0.453 309 T N -1.666 112.799 114.554 -0.149 0.000 2.833 309 T HA -0.171 4.179 4.350 -0.000 0.000 0.269 309 T C 1.956 176.562 174.700 -0.157 0.000 1.054 309 T CA 2.081 64.001 62.100 -0.299 0.000 1.135 309 T CB -0.873 67.740 68.868 -0.426 0.000 0.869 309 T HN 0.817 nan 8.240 nan 0.000 0.466 310 S N -0.139 115.484 115.700 -0.129 0.000 2.481 310 S HA 0.021 4.491 4.470 -0.000 0.000 0.231 310 S C 1.322 175.808 174.600 -0.191 0.000 0.996 310 S CA 0.071 58.159 58.200 -0.186 0.000 0.942 310 S CB -0.734 62.306 63.200 -0.267 0.000 0.768 310 S HN 0.645 nan 8.310 nan 0.000 0.520 311 Y N 1.512 121.758 120.300 -0.091 0.000 2.507 311 Y HA 0.295 4.845 4.550 -0.000 0.000 0.254 311 Y C 0.128 175.991 175.900 -0.062 0.000 1.171 311 Y CA -0.719 57.338 58.100 -0.071 0.000 1.238 311 Y CB 0.097 38.511 38.460 -0.077 0.000 1.148 311 Y HN 0.109 nan 8.280 nan 0.000 0.525 312 D N 0.079 120.515 120.400 0.060 0.000 2.751 312 D HA -0.158 4.482 4.640 -0.000 0.000 0.233 312 D C -0.603 175.719 176.300 0.037 0.000 1.149 312 D CA 0.529 54.542 54.000 0.022 0.000 0.682 312 D CB -1.188 39.624 40.800 0.019 0.000 1.068 312 D HN 0.016 nan 8.370 nan 0.000 0.429 313 V N 0.680 120.621 119.914 0.046 0.000 2.481 313 V HA 0.145 4.265 4.120 -0.000 0.000 0.286 313 V C 1.061 177.184 176.094 0.049 0.000 1.042 313 V CA -0.466 61.838 62.300 0.007 0.000 0.928 313 V CB 1.941 33.731 31.823 -0.055 0.000 0.986 313 V HN 0.035 nan 8.190 nan 0.000 0.462 317 H N -0.124 119.081 119.070 0.225 0.000 3.087 317 H HA 0.291 4.847 4.556 -0.000 0.000 0.348 317 H C -1.540 173.884 175.328 0.159 0.000 1.092 317 H CA -0.465 55.726 56.048 0.239 0.000 1.285 317 H CB 1.711 31.513 29.762 0.067 0.000 1.875 317 H HN 0.664 nan 8.280 nan 0.000 0.512 318 H N 5.527 124.630 119.070 0.055 0.000 3.015 318 H HA 0.166 4.722 4.556 -0.000 0.000 0.268 318 H C -0.027 175.401 175.328 0.167 0.000 1.113 318 H CA 1.216 57.327 56.048 0.105 0.000 1.479 318 H CB 0.174 29.975 29.762 0.066 0.000 1.493 318 H HN 0.917 nan 8.280 nan 0.000 0.486 319 E N 2.277 122.286 120.200 -0.318 0.000 3.395 319 E HA -0.258 4.092 4.350 -0.000 0.000 0.254 319 E C -0.395 176.107 176.600 -0.164 0.000 1.446 319 E CA 0.855 57.037 56.400 -0.363 0.000 2.083 319 E CB -0.603 28.857 29.700 -0.402 0.000 2.051 319 E HN 0.797 nan 8.360 nan 0.000 0.502 320 E N -0.439 119.680 120.200 -0.136 0.000 2.210 320 E HA -0.190 4.160 4.350 -0.000 0.000 0.201 320 E C -1.764 174.632 176.600 -0.341 0.000 1.339 320 E CA 1.040 57.355 56.400 -0.142 0.000 0.699 320 E CB -0.995 28.695 29.700 -0.017 0.000 1.126 320 E HN 0.321 nan 8.360 nan 0.000 0.355 321 P HA -0.238 nan 4.420 nan 0.000 0.219 321 P C 1.552 178.563 177.300 -0.482 0.000 1.146 321 P CA 1.353 63.988 63.100 -0.774 0.000 0.808 321 P CB 0.111 30.837 31.700 -1.624 0.000 0.779 322 Q N 0.071 119.723 119.800 -0.247 0.000 2.364 322 Q HA -0.042 4.298 4.340 -0.000 0.000 0.207 322 Q C 1.505 177.707 176.000 0.336 0.000 0.970 322 Q CA 1.439 57.288 55.803 0.077 0.000 0.888 322 Q CB -0.936 27.610 28.738 -0.319 0.000 0.951 322 Q HN 0.192 nan 8.270 nan 0.000 0.469 323 V N 0.767 120.698 119.914 0.027 0.000 3.090 323 V HA -0.078 4.042 4.120 -0.000 0.000 0.237 323 V C 2.477 178.479 176.094 -0.153 0.000 1.209 323 V CA 0.945 63.264 62.300 0.030 0.000 1.209 323 V CB 0.227 31.998 31.823 -0.087 0.000 0.971 323 V HN 0.455 nan 8.190 nan 0.000 0.477 324 S N 1.914 117.327 115.700 -0.477 0.000 2.383 324 S HA -0.273 4.197 4.470 -0.000 0.000 0.229 324 S C 2.131 176.556 174.600 -0.291 0.000 1.030 324 S CA 2.347 60.160 58.200 -0.645 0.000 1.002 324 S CB -1.032 61.732 63.200 -0.726 0.000 0.829 324 S HN 0.746 nan 8.310 nan 0.000 0.467 325 T N 0.082 114.545 114.554 -0.151 0.000 2.665 325 T HA -0.239 4.111 4.350 -0.000 0.000 0.268 325 T C 1.810 176.480 174.700 -0.050 0.000 1.035 325 T CA 1.647 63.694 62.100 -0.087 0.000 1.151 325 T CB -1.159 67.704 68.868 -0.008 0.000 0.862 325 T HN 0.601 nan 8.240 nan 0.000 0.438 326 H N 1.342 120.472 119.070 0.099 0.000 2.299 326 H HA 0.129 4.685 4.556 -0.000 0.000 0.302 326 H C 2.519 177.995 175.328 0.247 0.000 1.078 326 H CA 1.550 57.732 56.048 0.223 0.000 1.323 326 H CB -0.385 29.511 29.762 0.223 0.000 1.381 326 H HN 0.305 nan 8.280 nan 0.000 0.498 327 L N 0.490 121.803 121.223 0.149 0.000 1.971 327 L HA -0.235 4.105 4.340 -0.000 0.000 0.215 327 L C 2.799 179.576 176.870 -0.155 0.000 1.072 327 L CA 1.160 55.826 54.840 -0.291 0.000 0.758 327 L CB -0.589 40.764 42.059 -1.177 0.000 0.889 327 L HN 0.151 nan 8.230 nan 0.000 0.433 328 L N -0.597 120.524 121.223 -0.170 0.000 2.083 328 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 328 L C 2.760 179.693 176.870 0.105 0.000 1.083 328 L CA 1.135 55.995 54.840 0.034 0.000 0.752 328 L CB -0.741 41.326 42.059 0.013 0.000 0.899 328 L HN 0.267 nan 8.230 nan 0.000 0.433 329 A N -0.233 122.649 122.820 0.104 0.000 2.067 329 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 329 A C 2.468 180.233 177.584 0.302 0.000 1.158 329 A CA 1.590 53.717 52.037 0.149 0.000 0.661 329 A CB -0.457 18.564 19.000 0.035 0.000 0.801 329 A HN 0.514 nan 8.150 nan 0.000 0.452 330 S N -1.205 114.699 115.700 0.341 0.000 2.496 330 S HA 0.053 4.523 4.470 -0.000 0.000 0.224 330 S C 0.727 175.537 174.600 0.349 0.000 0.996 330 S CA -0.064 58.379 58.200 0.404 0.000 0.927 330 S CB -0.056 63.401 63.200 0.428 0.000 0.774 330 S HN 0.448 nan 8.310 nan 0.000 0.524 331 Q N 1.825 121.785 119.800 0.266 0.000 2.230 331 Q HA 0.363 4.703 4.340 -0.000 0.000 0.253 331 Q C -1.969 174.006 176.000 -0.041 0.000 0.919 331 Q CA -2.533 53.388 55.803 0.195 0.000 0.908 331 Q CB 1.267 30.093 28.738 0.146 0.000 1.245 331 Q HN 0.179 nan 8.270 nan 0.000 0.437 332 P HA -0.123 nan 4.420 nan 0.000 0.226 332 P C 0.388 177.407 177.300 -0.468 0.000 1.153 332 P CA 1.377 63.922 63.100 -0.926 0.000 0.777 332 P CB 0.319 31.788 31.700 -0.385 0.000 0.794 333 H N -1.762 117.128 119.070 -0.299 0.000 2.528 333 H HA 0.434 4.990 4.556 -0.000 0.000 0.282 333 H C 0.710 176.001 175.328 -0.061 0.000 1.097 333 H CA -0.863 55.091 56.048 -0.157 0.000 1.121 333 H CB -0.958 28.740 29.762 -0.107 0.000 1.590 333 H HN -0.109 nan 8.280 nan 0.000 0.553 334 G N 0.887 109.605 108.800 -0.136 0.000 2.544 334 G HA2 0.295 4.255 3.960 -0.000 0.000 0.242 334 G HA3 0.295 4.255 3.960 -0.000 0.000 0.242 334 G C 0.766 175.684 174.900 0.030 0.000 1.247 334 G CA 0.450 45.522 45.100 -0.046 0.000 0.840 334 G HN 0.476 nan 8.290 nan 0.000 0.578 335 T N -0.873 113.730 114.554 0.082 0.000 3.556 335 T HA 0.427 4.777 4.350 -0.000 0.000 0.204 335 T C 0.910 175.684 174.700 0.124 0.000 0.896 335 T CA 0.633 62.814 62.100 0.135 0.000 1.380 335 T CB -0.237 68.773 68.868 0.237 0.000 1.584 335 T HN 1.019 nan 8.240 nan 0.000 0.411 336 I N -0.209 120.455 120.570 0.157 0.000 2.802 336 I HA 0.851 5.021 4.170 -0.000 0.000 0.298 336 I C -0.787 175.350 176.117 0.033 0.000 1.176 336 I CA -1.876 59.459 61.300 0.059 0.000 1.025 336 I CB 1.956 39.951 38.000 -0.009 0.000 1.243 336 I HN 0.548 nan 8.210 nan 0.000 0.424 337 A N 4.193 126.974 122.820 -0.065 0.000 2.271 337 A HA 0.739 5.059 4.320 -0.000 0.000 0.288 337 A C -0.353 177.099 177.584 -0.221 0.000 1.094 337 A CA -0.455 51.495 52.037 -0.144 0.000 0.828 337 A CB 0.701 19.575 19.000 -0.210 0.000 1.091 337 A HN 0.857 nan 8.150 nan 0.000 0.493 338 E N -0.721 119.294 120.200 -0.309 0.000 2.288 338 E HA 0.559 4.909 4.350 -0.000 0.000 0.268 338 E C -0.860 175.371 176.600 -0.616 0.000 0.885 338 E CA -0.779 55.373 56.400 -0.413 0.000 0.767 338 E CB 1.859 31.344 29.700 -0.359 0.000 1.220 338 E HN 0.949 nan 8.360 nan 0.000 0.427 339 C N -0.374 118.530 119.300 -0.660 0.000 3.335 339 C HA 0.763 5.223 4.460 -0.000 0.000 0.356 339 C C -1.129 173.490 174.990 -0.618 0.000 1.570 339 C CA -0.788 57.809 59.018 -0.701 0.000 1.271 339 C CB 0.164 27.474 27.740 -0.717 0.000 1.873 339 C HN 0.725 nan 8.230 nan 0.000 0.439 340 F N -0.528 119.477 119.950 0.091 0.000 2.697 340 F HA 0.562 5.088 4.527 -0.000 0.000 0.386 340 F C 0.728 176.811 175.800 0.472 0.000 1.154 340 F CA -0.510 57.622 58.000 0.221 0.000 1.108 340 F CB 0.220 39.337 39.000 0.195 0.000 1.429 340 F HN 0.858 nan 8.300 nan 0.000 0.509 341 H N 1.971 121.383 119.070 0.570 0.000 2.562 341 H HA 0.205 4.761 4.556 -0.000 0.000 0.352 341 H C -2.096 173.353 175.328 0.202 0.000 1.125 341 H CA -1.873 54.409 56.048 0.391 0.000 1.379 341 H CB 1.745 31.712 29.762 0.342 0.000 1.464 341 H HN 0.112 nan 8.280 nan 0.000 0.563 342 P HA -0.147 nan 4.420 nan 0.000 0.218 342 P C 0.572 177.928 177.300 0.093 0.000 1.146 342 P CA 1.445 64.301 63.100 -0.406 0.000 0.813 342 P CB 0.395 31.571 31.700 -0.873 0.000 0.778 343 D N -1.615 119.035 120.400 0.417 0.000 2.103 343 D HA -0.109 4.531 4.640 -0.000 0.000 0.199 343 D C 2.054 178.351 176.300 -0.005 0.000 0.978 343 D CA 0.970 55.086 54.000 0.194 0.000 0.829 343 D CB -0.517 40.320 40.800 0.062 0.000 0.981 343 D HN -0.066 nan 8.370 nan 0.000 0.464 344 R N 0.779 121.269 120.500 -0.017 0.000 2.073 344 R HA -0.082 4.258 4.340 -0.000 0.000 0.234 344 R C -0.423 175.655 176.300 -0.371 0.000 1.134 344 R CA 1.442 57.340 56.100 -0.337 0.000 0.952 344 R CB -0.223 30.004 30.300 -0.123 0.000 0.850 344 R HN 0.094 nan 8.270 nan 0.000 0.433 345 D N -0.987 119.440 120.400 0.045 0.000 2.402 345 D HA 0.212 4.852 4.640 -0.000 0.000 0.252 345 D C -2.053 174.477 176.300 0.384 0.000 1.294 345 D CA -2.207 51.885 54.000 0.154 0.000 0.948 345 D CB 1.904 42.881 40.800 0.296 0.000 1.202 345 D HN -0.009 nan 8.370 nan 0.000 0.561 346 P HA -0.062 nan 4.420 nan 0.000 0.224 346 P C 1.370 178.910 177.300 0.401 0.000 1.157 346 P CA 0.254 63.582 63.100 0.379 0.000 0.799 346 P CB 0.180 32.077 31.700 0.328 0.000 0.809 347 F N -0.148 119.815 119.950 0.021 0.000 2.065 347 F HA -0.165 4.362 4.527 0.000 0.000 0.298 347 F C 2.750 178.498 175.800 -0.088 0.000 1.112 347 F CA 0.485 58.392 58.000 -0.155 0.000 1.212 347 F CB -2.002 36.853 39.000 -0.241 0.000 0.975 347 F HN 0.050 nan 8.300 nan 0.000 0.476 348 W N -0.224 121.129 121.300 0.089 0.000 2.338 348 W HA -0.266 4.394 4.660 0.000 0.000 0.304 348 W C 1.850 178.165 176.519 -0.340 0.000 1.212 348 W CA 1.756 58.999 57.345 -0.169 0.000 1.264 348 W CB -0.805 28.446 29.460 -0.348 0.000 1.142 348 W HN 0.141 nan 8.180 nan 0.000 0.512 349 W N 0.694 121.905 121.300 -0.149 0.000 2.518 349 W HA 0.008 4.668 4.660 -0.000 0.000 0.273 349 W C 1.196 177.491 176.519 -0.373 0.000 1.247 349 W CA 0.308 57.460 57.345 -0.322 0.000 1.288 349 W CB -0.817 28.566 29.460 -0.128 0.000 1.107 349 W HN -0.306 nan 8.180 nan 0.000 0.586 353 T N 0.957 115.449 114.554 -0.103 0.000 3.033 353 T HA 0.023 4.373 4.350 -0.000 0.000 0.248 353 T C 1.117 175.800 174.700 -0.028 0.000 1.040 353 T CA 0.835 62.903 62.100 -0.053 0.000 1.133 353 T CB -0.055 68.826 68.868 0.023 0.000 0.895 353 T HN 0.710 nan 8.240 nan 0.000 0.465 354 N N 1.633 120.351 118.700 0.030 0.000 2.376 354 N HA 0.047 4.787 4.740 -0.000 0.000 0.249 354 N C 0.078 175.633 175.510 0.075 0.000 1.140 354 N CA -0.254 52.838 53.050 0.070 0.000 0.870 354 N CB -0.383 38.183 38.487 0.130 0.000 1.124 354 N HN 0.226 nan 8.380 nan 0.000 0.505 355 R N 2.119 122.572 120.500 -0.079 0.000 2.522 355 R HA 0.131 4.471 4.340 -0.000 0.000 0.284 355 R C -1.851 174.403 176.300 -0.077 0.000 1.032 355 R CA -0.837 55.139 56.100 -0.207 0.000 1.049 355 R CB 0.344 30.278 30.300 -0.609 0.000 0.956 355 R HN 0.168 nan 8.270 nan 0.000 0.422 356 P HA 0.020 nan 4.420 nan 0.000 0.271 356 P C -1.270 176.038 177.300 0.013 0.000 1.216 356 P CA -0.075 63.048 63.100 0.039 0.000 0.776 356 P CB 0.769 32.519 31.700 0.084 0.000 0.881 357 K N 3.043 123.458 120.400 0.025 0.000 2.339 357 K HA 0.191 4.511 4.320 -0.000 0.000 0.286 357 K C 0.046 176.678 176.600 0.053 0.000 1.050 357 K CA -0.499 55.812 56.287 0.041 0.000 0.956 357 K CB 0.067 32.590 32.500 0.038 0.000 0.990 357 K HN 0.455 nan 8.250 nan 0.000 0.475 358 L N 4.607 125.879 121.223 0.081 0.000 2.534 358 L HA 0.008 4.348 4.340 -0.000 0.000 0.271 358 L C 0.467 177.378 176.870 0.068 0.000 1.178 358 L CA 0.379 55.269 54.840 0.084 0.000 0.907 358 L CB 0.160 42.297 42.059 0.129 0.000 1.164 358 L HN 0.700 nan 8.230 nan 0.000 0.482 359 N N 4.665 123.394 118.700 0.047 0.000 2.564 359 N HA 0.109 4.849 4.740 -0.000 0.000 0.248 359 N C -0.239 175.293 175.510 0.037 0.000 0.986 359 N CA -0.374 52.699 53.050 0.038 0.000 0.921 359 N CB 0.337 38.838 38.487 0.023 0.000 1.136 359 N HN 0.687 nan 8.380 nan 0.000 0.509 360 N N 3.122 121.852 118.700 0.050 0.000 2.714 360 N HA -0.237 4.503 4.740 -0.000 0.000 0.253 360 N C 0.738 176.278 175.510 0.051 0.000 1.024 360 N CA 0.641 53.722 53.050 0.053 0.000 0.726 360 N CB -0.781 37.729 38.487 0.038 0.000 0.908 360 N HN 1.025 nan 8.380 nan 0.000 0.542 361 G N -1.389 107.447 108.800 0.060 0.000 2.284 361 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.247 361 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.247 361 G C 0.169 175.073 174.900 0.007 0.000 1.012 361 G CA 0.935 46.056 45.100 0.036 0.000 0.618 361 G HN 1.052 nan 8.290 nan 0.000 0.521 362 T N -1.009 113.550 114.554 0.009 0.000 2.945 362 T HA 0.754 5.103 4.350 -0.000 0.000 0.286 362 T C -0.554 174.145 174.700 -0.002 0.000 1.025 362 T CA -0.767 61.328 62.100 -0.008 0.000 1.039 362 T CB 2.674 71.531 68.868 -0.017 0.000 1.068 362 T HN 0.935 nan 8.240 nan 0.000 0.497 363 L N 2.892 124.104 121.223 -0.019 0.000 2.381 363 L HA 0.639 4.979 4.340 -0.000 0.000 0.274 363 L C -0.313 176.524 176.870 -0.056 0.000 0.988 363 L CA -0.211 54.624 54.840 -0.007 0.000 0.824 363 L CB 1.510 43.580 42.059 0.019 0.000 1.263 363 L HN 1.190 nan 8.230 nan 0.000 0.410 364 T N 4.307 118.823 114.554 -0.064 0.000 2.779 364 T HA 0.606 4.956 4.350 -0.000 0.000 0.280 364 T C -0.047 174.562 174.700 -0.152 0.000 0.987 364 T CA -0.667 61.347 62.100 -0.143 0.000 0.966 364 T CB 0.832 69.624 68.868 -0.128 0.000 0.933 364 T HN 0.493 nan 8.240 nan 0.000 0.442 365 L N 4.052 125.093 121.223 -0.303 0.000 2.397 365 L HA 0.404 4.744 4.340 -0.000 0.000 0.271 365 L C 1.471 178.238 176.870 -0.171 0.000 1.148 365 L CA -0.840 53.830 54.840 -0.285 0.000 0.825 365 L CB 1.058 42.792 42.059 -0.542 0.000 1.117 365 L HN 0.971 nan 8.230 nan 0.000 0.456 366 S N 0.476 116.170 115.700 -0.010 0.000 2.625 366 S HA 0.105 4.575 4.470 -0.000 0.000 0.262 366 S C 0.423 175.157 174.600 0.224 0.000 1.223 366 S CA -0.591 57.651 58.200 0.070 0.000 0.993 366 S CB 0.873 64.106 63.200 0.056 0.000 1.051 366 S HN 0.626 nan 8.310 nan 0.000 0.562 367 D N -0.205 120.298 120.400 0.173 0.000 2.349 367 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 367 D C 0.003 176.337 176.300 0.056 0.000 1.063 367 D CA 0.002 54.104 54.000 0.171 0.000 0.847 367 D CB 0.010 40.877 40.800 0.111 0.000 0.933 367 D HN 0.284 nan 8.370 nan 0.000 0.513 368 R N 2.009 122.530 120.500 0.036 0.000 2.486 368 R HA 0.041 4.381 4.340 -0.000 0.000 0.303 368 R C -2.302 173.946 176.300 -0.087 0.000 0.958 368 R CA -0.942 55.142 56.100 -0.026 0.000 1.077 368 R CB -0.373 29.904 30.300 -0.037 0.000 0.921 368 R HN 0.032 nan 8.270 nan 0.000 0.406 369 P HA -0.050 nan 4.420 nan 0.000 0.267 369 P C 0.641 177.814 177.300 -0.212 0.000 1.201 369 P CA 0.792 63.798 63.100 -0.156 0.000 0.775 369 P CB 0.522 32.155 31.700 -0.111 0.000 0.854 370 G N 0.951 109.582 108.800 -0.281 0.000 2.566 370 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 370 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 370 G C 0.395 174.960 174.900 -0.559 0.000 1.225 370 G CA -0.078 44.814 45.100 -0.346 0.000 0.966 370 G HN 0.453 nan 8.290 nan 0.000 0.560 371 L N 2.595 123.480 121.223 -0.565 0.000 2.478 371 L HA 0.305 4.645 4.340 -0.000 0.000 0.223 371 L C 2.851 179.130 176.870 -0.986 0.000 1.140 371 L CA 2.291 56.587 54.840 -0.907 0.000 0.842 371 L CB -1.203 40.512 42.059 -0.574 0.000 0.953 371 L HN 2.256 nan 8.230 nan 0.000 0.452 372 G N -1.593 106.901 108.800 -0.510 0.000 2.180 372 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.263 372 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.263 372 G C 0.159 174.967 174.900 -0.153 0.000 0.989 372 G CA 0.335 45.250 45.100 -0.309 0.000 0.692 372 G HN 0.404 nan 8.290 nan 0.000 0.526 373 W N -0.170 121.175 121.300 0.076 0.000 2.251 373 W HA 0.554 5.214 4.660 -0.000 0.000 0.329 373 W C -0.025 176.539 176.519 0.074 0.000 1.234 373 W CA -1.071 56.316 57.345 0.069 0.000 1.228 373 W CB 0.811 30.317 29.460 0.077 0.000 1.135 373 W HN -0.077 nan 8.180 nan 0.000 0.576 374 D N 2.563 123.174 120.400 0.351 0.000 2.460 374 D HA 0.284 4.924 4.640 -0.000 0.000 0.232 374 D C -0.197 176.211 176.300 0.180 0.000 1.079 374 D CA -0.264 53.879 54.000 0.238 0.000 0.864 374 D CB 0.712 41.617 40.800 0.175 0.000 1.048 374 D HN 0.037 nan 8.370 nan 0.000 0.523 375 L N 2.100 123.442 121.223 0.199 0.000 2.426 375 L HA 0.202 4.542 4.340 -0.000 0.000 0.271 375 L C 1.025 177.871 176.870 -0.039 0.000 1.169 375 L CA -0.166 54.658 54.840 -0.026 0.000 0.836 375 L CB 0.447 42.332 42.059 -0.289 0.000 1.112 375 L HN 0.295 nan 8.230 nan 0.000 0.465 376 N N 1.531 120.149 118.700 -0.137 0.000 2.558 376 N HA 0.098 4.838 4.740 -0.000 0.000 0.233 376 N C 0.180 175.683 175.510 -0.012 0.000 1.038 376 N CA -0.632 52.423 53.050 0.010 0.000 0.934 376 N CB 0.494 38.975 38.487 -0.010 0.000 1.175 376 N HN 0.497 nan 8.380 nan 0.000 0.512 377 W N 1.961 123.327 121.300 0.109 0.000 2.595 377 W HA 0.060 4.720 4.660 0.000 0.000 0.257 377 W C 1.446 178.016 176.519 0.086 0.000 1.267 377 W CA -0.185 57.221 57.345 0.101 0.000 1.300 377 W CB 0.170 29.671 29.460 0.068 0.000 1.120 377 W HN 0.538 nan 8.180 nan 0.000 0.618 378 D N -0.922 119.632 120.400 0.257 0.000 2.117 378 D HA -0.220 4.420 4.640 -0.000 0.000 0.198 378 D C 1.744 178.107 176.300 0.105 0.000 0.982 378 D CA 1.221 55.313 54.000 0.153 0.000 0.828 378 D CB -0.648 40.227 40.800 0.124 0.000 0.967 378 D HN 0.185 nan 8.370 nan 0.000 0.464 379 Y N 1.427 121.735 120.300 0.014 0.000 2.114 379 Y HA -0.144 4.406 4.550 -0.000 0.000 0.284 379 Y C 2.254 178.174 175.900 0.033 0.000 1.143 379 Y CA 1.303 59.394 58.100 -0.015 0.000 1.135 379 Y CB -0.385 38.048 38.460 -0.046 0.000 0.980 379 Y HN -0.113 nan 8.280 nan 0.000 0.499 380 I N 0.074 120.744 120.570 0.165 0.000 2.069 380 I HA -0.397 3.773 4.170 -0.000 0.000 0.237 380 I C 2.288 178.515 176.117 0.184 0.000 1.053 380 I CA 1.986 63.464 61.300 0.296 0.000 1.311 380 I CB -0.677 37.362 38.000 0.064 0.000 1.030 380 I HN 0.287 nan 8.210 nan 0.000 0.398 381 D N 0.256 120.733 120.400 0.128 0.000 2.203 381 D HA -0.277 4.363 4.640 -0.000 0.000 0.199 381 D C 2.110 178.390 176.300 -0.033 0.000 0.997 381 D CA 1.556 55.605 54.000 0.081 0.000 0.863 381 D CB -0.099 40.760 40.800 0.098 0.000 0.928 381 D HN 0.485 nan 8.370 nan 0.000 0.458 382 Q N -0.874 118.821 119.800 -0.176 0.000 2.172 382 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 382 Q C 0.718 176.378 176.000 -0.567 0.000 0.964 382 Q CA 1.092 56.627 55.803 -0.447 0.000 0.855 382 Q CB 0.129 28.444 28.738 -0.706 0.000 0.918 382 Q HN 0.371 nan 8.270 nan 0.000 0.444 383 Y N 0.359 120.581 120.300 -0.130 0.000 2.612 383 Y HA 0.304 4.854 4.550 0.000 0.000 0.250 383 Y C -0.108 175.872 175.900 0.133 0.000 1.175 383 Y CA -0.619 57.433 58.100 -0.080 0.000 1.205 383 Y CB 0.482 38.760 38.460 -0.304 0.000 1.201 383 Y HN -0.062 nan 8.280 nan 0.000 0.532 384 R N 0.538 121.202 120.500 0.273 0.000 2.756 384 R HA 0.290 4.630 4.340 -0.000 0.000 0.264 384 R C -0.330 176.083 176.300 0.188 0.000 1.026 384 R CA 0.122 56.353 56.100 0.218 0.000 1.121 384 R CB 0.579 30.936 30.300 0.095 0.000 0.999 384 R HN -0.035 nan 8.270 nan 0.000 0.449 385 V N 0.000 120.031 119.914 0.195 0.000 2.409 385 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 385 V CA 0.000 62.425 62.300 0.209 0.000 1.235 385 V CB 0.000 31.981 31.823 0.263 0.000 1.184 385 V HN 0.000 nan 8.190 nan 0.000 0.556