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 2k7w_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDGSGEQPRG GGPTSSEQIM KTGALLLQGF IQDRAGRMGG EAPELALDPV DATA SEQUENCE PQDASTKKLS ECLKRIGDEL DSNMELQRMI AAVDTDSPRE VFFRVAADMF DATA SEQUENCE SDGNFNWGRV VALFYFASKL VLKALCTKVP ELIRTIMGWT LDFLRERLLG DATA SEQUENCE WIQDQGGWDG LLSYFGTPTW QTVTIFVAGV LTASLTIWKK MG 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 32.601 32.600 0.001 0.000 1.302 2 D N -0.234 120.167 120.400 0.001 0.000 2.117 2 D HA -0.150 nan 4.640 nan 0.000 0.197 2 D C 1.884 178.185 176.300 0.001 0.000 0.987 2 D CA 2.443 56.444 54.000 0.001 0.000 0.829 2 D CB -0.909 39.892 40.800 0.001 0.000 0.961 2 D HN 0.246 8.616 8.370 0.001 0.000 0.460 3 G N -1.298 107.503 108.800 0.001 0.000 2.421 3 G HA2 -0.092 nan 3.960 nan 0.000 0.217 3 G HA3 -0.092 nan 3.960 nan 0.000 0.217 3 G C 0.265 175.165 174.900 0.001 0.000 1.143 3 G CA 0.634 45.735 45.100 0.001 0.000 0.784 3 G HN -0.131 8.160 8.290 0.001 0.000 0.541 4 S N -0.095 115.606 115.700 0.001 0.000 2.515 4 S HA -0.064 nan 4.470 nan 0.000 0.231 4 S C 0.672 175.272 174.600 0.001 0.000 0.987 4 S CA -0.014 58.187 58.200 0.001 0.000 0.936 4 S CB -0.321 62.879 63.200 0.001 0.000 0.766 4 S HN -0.137 8.060 8.310 0.001 0.114 0.528 5 G N 1.864 110.664 108.800 0.001 0.000 2.606 5 G HA2 -0.067 nan 3.960 nan 0.000 0.252 5 G HA3 -0.067 nan 3.960 nan 0.000 0.252 5 G C -1.673 173.227 174.900 0.000 0.000 1.206 5 G CA -0.688 44.412 45.100 0.000 0.000 0.861 5 G HN -0.868 7.237 8.290 0.001 0.186 0.561 6 E N 0.143 120.343 120.200 0.000 0.000 2.328 6 E HA -0.086 nan 4.350 nan 0.000 0.265 6 E C -0.521 176.079 176.600 -0.000 0.000 1.057 6 E CA 1.032 57.432 56.400 0.000 0.000 0.916 6 E CB 0.382 30.082 29.700 -0.000 0.000 0.993 6 E HN 0.165 8.525 8.360 0.000 0.000 0.446 7 Q N 4.503 124.303 119.800 -0.000 0.000 2.292 7 Q HA 0.374 nan 4.340 nan 0.000 0.270 7 Q C -2.056 173.944 176.000 -0.000 0.000 1.024 7 Q CA -3.025 52.778 55.803 -0.000 0.000 0.768 7 Q CB 1.902 30.640 28.738 0.000 0.000 1.250 7 Q HN 0.142 8.412 8.270 0.000 0.000 0.447 8 P HA 0.024 nan 4.420 nan 0.000 0.263 8 P C -0.139 177.161 177.300 -0.000 0.000 1.601 8 P CA 0.032 63.131 63.100 -0.000 0.000 1.161 8 P CB -0.378 31.322 31.700 -0.001 0.000 1.730 9 R N 2.196 122.696 120.500 0.000 0.000 1.373 9 R HA -0.450 nan 4.340 nan 0.000 0.053 9 R C -0.771 175.530 176.300 0.001 0.000 0.951 9 R CA 1.580 57.680 56.100 0.001 0.000 1.972 9 R CB -0.846 29.455 30.300 0.001 0.000 0.285 9 R HN 0.346 8.616 8.270 0.000 0.000 0.723 10 G N -2.932 105.869 108.800 0.001 0.000 3.183 10 G HA2 0.338 nan 3.960 nan 0.000 0.247 10 G HA3 0.338 nan 3.960 nan 0.000 0.247 10 G C -2.208 172.693 174.900 0.001 0.000 1.211 10 G CA -0.445 44.656 45.100 0.002 0.000 0.835 10 G HN -0.075 8.127 8.290 0.000 0.089 0.604 11 G N -2.586 106.215 108.800 0.001 0.000 3.211 11 G HA2 0.140 nan 3.960 nan 0.000 0.262 11 G HA3 0.140 nan 3.960 nan 0.000 0.262 11 G C -1.734 173.165 174.900 -0.001 0.000 1.352 11 G CA -0.445 44.656 45.100 0.000 0.000 1.004 11 G HN -0.124 8.168 8.290 0.002 0.000 0.559 12 G N 0.039 108.838 108.800 -0.002 0.000 4.332 12 G HA2 0.226 nan 3.960 nan 0.000 0.321 12 G HA3 0.226 nan 3.960 nan 0.000 0.321 12 G C -1.827 173.070 174.900 -0.004 0.000 1.439 12 G CA -0.132 44.965 45.100 -0.005 0.000 0.900 12 G HN 0.058 8.347 8.290 -0.002 0.000 0.515 13 P HA 0.272 nan 4.420 nan 0.000 0.280 13 P C -0.584 176.714 177.300 -0.004 0.000 1.272 13 P CA -0.908 62.192 63.100 -0.001 0.000 0.819 13 P CB 1.372 33.074 31.700 0.003 0.000 1.122 14 T N 0.490 115.043 114.554 -0.002 0.000 2.793 14 T HA -0.033 nan 4.350 nan 0.000 0.289 14 T C 0.619 175.317 174.700 -0.004 0.000 0.956 14 T CA 0.574 62.671 62.100 -0.005 0.000 1.177 14 T CB 0.130 68.997 68.868 -0.001 0.000 0.897 14 T HN 0.040 8.280 8.240 0.000 0.000 0.533 15 S N 7.774 123.465 115.700 -0.014 0.000 2.578 15 S HA 0.336 nan 4.470 nan 0.000 0.231 15 S C 0.907 175.491 174.600 -0.028 0.000 0.994 15 S CA 0.440 58.630 58.200 -0.017 0.000 0.956 15 S CB 0.627 63.808 63.200 -0.031 0.000 0.870 15 S HN 0.380 8.678 8.310 -0.021 0.000 0.494 16 S N 4.743 120.428 115.700 -0.025 0.000 2.354 16 S HA -0.336 nan 4.470 nan 0.000 0.219 16 S C 1.602 176.197 174.600 -0.008 0.000 1.035 16 S CA 3.927 62.111 58.200 -0.027 0.000 1.037 16 S CB -0.263 62.926 63.200 -0.018 0.000 0.956 16 S HN -0.676 7.559 8.310 -0.019 0.064 0.428 17 E N 0.281 120.486 120.200 0.008 0.000 2.208 17 E HA -0.220 nan 4.350 nan 0.000 0.193 17 E C 1.668 178.293 176.600 0.042 0.000 0.988 17 E CA 2.253 58.669 56.400 0.025 0.000 0.828 17 E CB -0.559 29.156 29.700 0.025 0.000 0.763 17 E HN 0.143 8.507 8.360 0.006 0.000 0.478 18 Q N 0.393 120.215 119.800 0.038 0.000 2.061 18 Q HA -0.267 nan 4.340 nan 0.000 0.204 18 Q C 2.366 178.427 176.000 0.103 0.000 0.984 18 Q CA 3.208 59.047 55.803 0.060 0.000 0.846 18 Q CB -0.353 28.412 28.738 0.045 0.000 0.902 18 Q HN -0.067 8.192 8.270 0.022 0.025 0.421 19 I N -0.886 119.727 120.570 0.073 0.000 2.226 19 I HA -0.538 nan 4.170 nan 0.000 0.245 19 I C 1.953 178.204 176.117 0.223 0.000 1.100 19 I CA 3.526 64.895 61.300 0.116 0.000 1.374 19 I CB -0.163 37.752 38.000 -0.142 0.000 1.057 19 I HN 0.162 8.281 8.210 0.020 0.103 0.413 20 M N -0.362 119.316 119.600 0.129 0.000 2.086 20 M HA -0.428 nan 4.480 nan 0.000 0.261 20 M C 1.644 178.039 176.300 0.159 0.000 1.067 20 M CA 3.463 58.848 55.300 0.142 0.000 1.116 20 M CB -0.294 32.357 32.600 0.084 0.000 1.348 20 M HN -0.778 7.482 8.290 0.073 0.073 0.407 21 K N -2.124 118.353 120.400 0.129 0.000 2.097 21 K HA -0.289 nan 4.320 nan 0.000 0.206 21 K C 2.780 179.459 176.600 0.132 0.000 1.049 21 K CA 2.647 59.000 56.287 0.110 0.000 0.933 21 K CB -0.813 31.736 32.500 0.082 0.000 0.717 21 K HN 0.181 8.497 8.250 0.111 0.000 0.442 22 T N 1.362 116.031 114.554 0.192 0.000 2.821 22 T HA -0.149 nan 4.350 nan 0.000 0.267 22 T C 1.935 176.726 174.700 0.152 0.000 1.046 22 T CA 4.738 66.951 62.100 0.189 0.000 1.139 22 T CB -0.580 68.496 68.868 0.346 0.000 0.871 22 T HN 0.017 8.282 8.240 0.221 0.108 0.454 23 G N 0.748 109.710 108.800 0.271 0.000 2.418 23 G HA2 -0.341 nan 3.960 nan 0.000 0.217 23 G HA3 -0.341 nan 3.960 nan 0.000 0.217 23 G C 0.083 175.078 174.900 0.158 0.000 1.158 23 G CA 1.893 47.142 45.100 0.249 0.000 0.771 23 G HN -0.084 8.309 8.290 0.346 0.105 0.545 24 A N 1.582 124.481 122.820 0.132 0.000 1.972 24 A HA -0.144 nan 4.320 nan 0.000 0.219 24 A C 1.971 179.597 177.584 0.071 0.000 1.169 24 A CA 2.689 54.781 52.037 0.092 0.000 0.635 24 A CB -0.665 18.379 19.000 0.074 0.000 0.810 24 A HN -0.557 7.679 8.150 0.144 0.000 0.446 25 L N -1.269 119.991 121.223 0.061 0.000 2.072 25 L HA -0.189 nan 4.340 nan 0.000 0.205 25 L C 1.500 178.387 176.870 0.029 0.000 1.079 25 L CA 2.520 57.382 54.840 0.037 0.000 0.752 25 L CB -0.052 42.021 42.059 0.024 0.000 0.906 25 L HN -0.715 7.449 8.230 0.073 0.110 0.436 26 L N -0.953 120.275 121.223 0.009 0.000 2.012 26 L HA -0.432 nan 4.340 nan 0.000 0.210 26 L C 2.277 179.212 176.870 0.107 0.000 1.073 26 L CA 3.485 58.314 54.840 -0.019 0.000 0.748 26 L CB -0.517 41.458 42.059 -0.140 0.000 0.891 26 L HN 0.183 8.419 8.230 0.010 0.000 0.431 27 L N -2.737 118.584 121.223 0.163 0.000 2.083 27 L HA -0.384 nan 4.340 nan 0.000 0.209 27 L C 2.338 179.309 176.870 0.168 0.000 1.083 27 L CA 3.009 57.982 54.840 0.221 0.000 0.752 27 L CB -1.554 40.599 42.059 0.156 0.000 0.899 27 L HN -0.108 8.204 8.230 0.136 0.000 0.433 28 Q N -0.511 119.350 119.800 0.101 0.000 2.020 28 Q HA -0.345 nan 4.340 nan 0.000 0.202 28 Q C 2.228 178.274 176.000 0.076 0.000 0.982 28 Q CA 3.681 59.523 55.803 0.065 0.000 0.838 28 Q CB -0.224 28.537 28.738 0.039 0.000 0.899 28 Q HN -0.538 7.684 8.270 0.088 0.101 0.423 29 G N -0.962 107.888 108.800 0.084 0.000 2.446 29 G HA2 -0.362 nan 3.960 nan 0.000 0.217 29 G HA3 -0.362 nan 3.960 nan 0.000 0.217 29 G C 1.236 176.228 174.900 0.153 0.000 1.168 29 G CA 2.200 47.351 45.100 0.085 0.000 0.771 29 G HN -0.200 8.133 8.290 0.073 0.000 0.551 30 F N 2.885 122.848 119.950 0.021 0.000 2.134 30 F HA -0.232 nan 4.527 nan 0.000 0.299 30 F C 1.732 177.557 175.800 0.041 0.000 1.097 30 F CA 1.908 59.935 58.000 0.045 0.000 1.264 30 F CB 0.259 39.324 39.000 0.109 0.000 1.001 30 F HN -0.457 8.028 8.300 0.309 0.000 0.479 31 I N -1.215 119.376 120.570 0.036 0.000 2.233 31 I HA -0.615 nan 4.170 nan 0.000 0.243 31 I C 1.939 178.007 176.117 -0.082 0.000 1.093 31 I CA 3.938 65.189 61.300 -0.083 0.000 1.380 31 I CB -0.112 37.873 38.000 -0.025 0.000 1.067 31 I HN -0.303 8.000 8.210 0.156 0.000 0.413 32 Q N -1.193 118.590 119.800 -0.028 0.000 2.096 32 Q HA -0.426 nan 4.340 nan 0.000 0.204 32 Q C 2.737 178.714 176.000 -0.039 0.000 0.982 32 Q CA 3.146 58.932 55.803 -0.028 0.000 0.850 32 Q CB -0.715 28.019 28.738 -0.006 0.000 0.901 32 Q HN 0.418 8.584 8.270 0.007 0.108 0.422 33 D N -0.971 119.409 120.400 -0.033 0.000 2.117 33 D HA -0.242 nan 4.640 nan 0.000 0.197 33 D C 1.493 177.751 176.300 -0.071 0.000 0.987 33 D CA 2.743 56.723 54.000 -0.033 0.000 0.829 33 D CB 0.203 41.007 40.800 0.006 0.000 0.961 33 D HN -0.234 8.129 8.370 -0.013 0.000 0.460 34 R N -2.528 117.888 120.500 -0.140 0.000 2.161 34 R HA -0.020 nan 4.340 nan 0.000 0.213 34 R C 2.240 178.472 176.300 -0.114 0.000 1.055 34 R CA 1.078 57.083 56.100 -0.159 0.000 0.996 34 R CB 0.010 30.139 30.300 -0.286 0.000 0.901 34 R HN -0.726 7.436 8.270 -0.180 0.000 0.456 35 A N -0.570 122.189 122.820 -0.101 0.000 2.067 35 A HA 0.015 nan 4.320 nan 0.000 0.219 35 A C 2.032 179.582 177.584 -0.056 0.000 1.158 35 A CA 2.526 54.517 52.037 -0.077 0.000 0.661 35 A CB -0.918 18.041 19.000 -0.068 0.000 0.801 35 A HN 0.364 8.332 8.150 -0.107 0.118 0.452 36 G N -2.336 106.434 108.800 -0.049 0.000 2.498 36 G HA2 -0.298 nan 3.960 nan 0.000 0.219 36 G HA3 -0.298 nan 3.960 nan 0.000 0.219 36 G C 0.987 175.868 174.900 -0.032 0.000 1.119 36 G CA 1.058 46.137 45.100 -0.035 0.000 0.766 36 G HN -0.281 7.942 8.290 -0.054 0.035 0.552 37 R N 0.230 120.707 120.500 -0.038 0.000 2.307 37 R HA -0.091 nan 4.340 nan 0.000 0.199 37 R C 0.757 177.038 176.300 -0.031 0.000 1.000 37 R CA 1.668 57.749 56.100 -0.032 0.000 1.023 37 R CB -0.011 30.268 30.300 -0.035 0.000 0.908 37 R HN -0.562 7.516 8.270 -0.049 0.163 0.473 38 M N -4.202 115.377 119.600 -0.035 0.000 2.465 38 M HA 0.109 nan 4.480 nan 0.000 0.249 38 M C 0.878 177.162 176.300 -0.027 0.000 1.130 38 M CA -1.176 54.105 55.300 -0.033 0.000 1.067 38 M CB 0.199 32.776 32.600 -0.040 0.000 1.394 38 M HN -0.360 7.719 8.290 -0.039 0.188 0.483 39 G N -0.566 108.219 108.800 -0.025 0.000 3.299 39 G HA2 -0.257 nan 3.960 nan 0.000 0.251 39 G HA3 -0.257 nan 3.960 nan 0.000 0.251 39 G C -0.354 174.533 174.900 -0.021 0.000 1.741 39 G CA -0.268 44.819 45.100 -0.021 0.000 1.151 39 G HN -0.506 7.609 8.290 -0.027 0.158 0.561 40 G N -0.035 108.753 108.800 -0.021 0.000 2.513 40 G HA2 -0.092 nan 3.960 nan 0.000 0.182 40 G HA3 -0.092 nan 3.960 nan 0.000 0.182 40 G C -2.412 172.477 174.900 -0.019 0.000 1.190 40 G CA -0.157 44.931 45.100 -0.021 0.000 0.987 40 G HN -0.108 8.170 8.290 -0.021 0.000 0.479 41 E N -0.667 119.523 120.200 -0.017 0.000 3.625 41 E HA 0.014 nan 4.350 nan 0.000 0.166 41 E C -1.067 175.525 176.600 -0.014 0.000 0.978 41 E CA -0.437 55.954 56.400 -0.016 0.000 1.429 41 E CB 0.385 30.074 29.700 -0.017 0.000 1.100 41 E HN 0.233 8.583 8.360 -0.017 0.000 0.428 42 A N 1.361 124.174 122.820 -0.013 0.000 1.940 42 A HA -0.090 nan 4.320 nan 0.000 0.245 42 A C -2.303 175.274 177.584 -0.011 0.000 1.356 42 A CA -0.374 51.656 52.037 -0.011 0.000 0.699 42 A CB -0.739 18.255 19.000 -0.010 0.000 1.180 42 A HN 0.083 8.225 8.150 -0.013 0.000 0.272 43 P HA 0.103 nan 4.420 nan 0.000 0.268 43 P C -1.104 176.191 177.300 -0.009 0.000 1.541 43 P CA -0.491 62.602 63.100 -0.010 0.000 1.093 43 P CB -0.273 31.421 31.700 -0.010 0.000 1.551 44 E N 3.824 124.018 120.200 -0.008 0.000 2.122 44 E HA -0.188 nan 4.350 nan 0.000 0.190 44 E C -0.216 176.380 176.600 -0.007 0.000 0.977 44 E CA 1.528 57.924 56.400 -0.007 0.000 0.820 44 E CB 0.518 30.213 29.700 -0.007 0.000 0.770 44 E HN 0.423 8.778 8.360 -0.009 0.000 0.462 45 L N -1.042 120.177 121.223 -0.007 0.000 3.211 45 L HA 0.142 nan 4.340 nan 0.000 0.175 45 L C -0.115 176.751 176.870 -0.007 0.000 1.378 45 L CA -0.125 54.711 54.840 -0.007 0.000 0.987 45 L CB 0.335 42.390 42.059 -0.007 0.000 1.457 45 L HN -0.171 8.055 8.230 -0.008 0.000 0.628 46 A N -1.214 121.601 122.820 -0.008 0.000 2.443 46 A HA -0.108 nan 4.320 nan 0.000 0.686 46 A C -1.126 176.454 177.584 -0.007 0.000 0.144 46 A CA -0.042 51.990 52.037 -0.008 0.000 0.033 46 A CB 0.003 18.998 19.000 -0.009 0.000 3.972 46 A HN -0.193 7.952 8.150 -0.008 0.000 0.548 47 L N 0.828 122.047 121.223 -0.007 0.000 2.295 47 L HA 0.287 nan 4.340 nan 0.000 0.281 47 L C -1.209 175.658 176.870 -0.005 0.000 1.018 47 L CA 0.160 54.996 54.840 -0.006 0.000 0.841 47 L CB 0.671 42.727 42.059 -0.005 0.000 1.218 47 L HN -0.063 8.162 8.230 -0.008 0.000 0.424 48 D N 7.148 127.545 120.400 -0.005 0.000 2.432 48 D HA 0.275 nan 4.640 nan 0.000 0.265 48 D C -1.462 174.836 176.300 -0.004 0.000 1.160 48 D CA -1.516 52.481 54.000 -0.004 0.000 0.911 48 D CB 0.643 41.440 40.800 -0.005 0.000 1.052 48 D HN 0.301 8.668 8.370 -0.005 0.000 0.508 49 P HA 0.033 nan 4.420 nan 0.000 0.255 49 P C -1.149 176.150 177.300 -0.002 0.000 1.248 49 P CA -0.400 62.698 63.100 -0.002 0.000 0.807 49 P CB 0.480 32.180 31.700 -0.001 0.000 1.150 50 V N -1.403 118.509 119.914 -0.003 0.000 3.478 50 V HA -0.277 nan 4.120 nan 0.000 0.490 50 V C -2.483 173.609 176.094 -0.004 0.000 0.682 50 V CA -1.400 60.898 62.300 -0.004 0.000 2.029 50 V CB -0.673 31.148 31.823 -0.004 0.000 2.466 50 V HN -0.547 7.750 8.190 -0.003 -0.109 0.504 51 P HA 0.027 nan 4.420 nan 0.000 0.256 51 P C 0.476 177.772 177.300 -0.006 0.000 1.189 51 P CA 0.086 63.183 63.100 -0.005 0.000 0.808 51 P CB 0.531 32.227 31.700 -0.007 0.000 0.793 52 Q N 2.952 122.749 119.800 -0.005 0.000 2.096 52 Q HA -0.230 nan 4.340 nan 0.000 0.197 52 Q C 0.544 176.540 176.000 -0.007 0.000 0.964 52 Q CA 1.603 57.403 55.803 -0.005 0.000 0.838 52 Q CB -0.159 28.578 28.738 -0.002 0.000 0.906 52 Q HN 0.298 8.567 8.270 -0.003 0.000 0.444 53 D N 0.177 120.573 120.400 -0.007 0.000 2.425 53 D HA -0.042 nan 4.640 nan 0.000 0.247 53 D C -0.201 176.088 176.300 -0.020 0.000 1.147 53 D CA -0.054 53.940 54.000 -0.010 0.000 0.879 53 D CB 0.845 41.641 40.800 -0.008 0.000 1.179 53 D HN -0.376 7.991 8.370 -0.005 0.000 0.456 54 A N 4.669 127.475 122.820 -0.023 0.000 2.169 54 A HA 0.200 nan 4.320 nan 0.000 0.210 54 A C 0.998 178.553 177.584 -0.048 0.000 1.168 54 A CA 1.483 53.501 52.037 -0.032 0.000 0.813 54 A CB 0.544 19.528 19.000 -0.027 0.000 0.861 54 A HN 0.526 8.666 8.150 -0.017 0.000 0.481 55 S N 0.473 116.147 115.700 -0.044 0.000 2.343 55 S HA -0.384 nan 4.470 nan 0.000 0.219 55 S C 1.983 176.522 174.600 -0.102 0.000 1.033 55 S CA 4.225 62.389 58.200 -0.061 0.000 1.014 55 S CB -0.223 62.957 63.200 -0.033 0.000 0.915 55 S HN -0.480 8.052 8.310 -0.030 -0.239 0.435 56 T N -0.399 114.099 114.554 -0.094 0.000 2.867 56 T HA -0.253 nan 4.350 nan 0.000 0.268 56 T C 1.966 176.602 174.700 -0.107 0.000 1.057 56 T CA 3.728 65.754 62.100 -0.122 0.000 1.136 56 T CB -0.691 68.127 68.868 -0.084 0.000 0.874 56 T HN 0.609 9.326 8.240 -0.064 -0.516 0.466 57 K N 2.307 122.662 120.400 -0.076 0.000 2.026 57 K HA -0.354 nan 4.320 nan 0.000 0.208 57 K C 1.798 178.345 176.600 -0.087 0.000 1.048 57 K CA 3.386 59.636 56.287 -0.062 0.000 0.929 57 K CB -0.319 32.154 32.500 -0.045 0.000 0.713 57 K HN -0.250 7.872 8.250 -0.064 0.089 0.439 58 K N -0.806 119.530 120.400 -0.107 0.000 2.057 58 K HA -0.263 nan 4.320 nan 0.000 0.207 58 K C 2.323 178.799 176.600 -0.206 0.000 1.049 58 K CA 3.099 59.301 56.287 -0.142 0.000 0.931 58 K CB -0.050 32.369 32.500 -0.135 0.000 0.714 58 K HN -0.271 7.817 8.250 -0.096 0.104 0.440 59 L N -1.906 119.183 121.223 -0.224 0.000 2.046 59 L HA -0.369 nan 4.340 nan 0.000 0.208 59 L C 2.630 179.328 176.870 -0.287 0.000 1.077 59 L CA 2.933 57.593 54.840 -0.301 0.000 0.747 59 L CB -0.185 41.666 42.059 -0.346 0.000 0.896 59 L HN -0.172 7.942 8.230 -0.193 0.000 0.432 60 S N -0.645 114.938 115.700 -0.196 0.000 2.402 60 S HA -0.323 nan 4.470 nan 0.000 0.229 60 S C 1.827 176.395 174.600 -0.053 0.000 1.021 60 S CA 4.042 62.179 58.200 -0.105 0.000 0.974 60 S CB -0.548 62.651 63.200 -0.001 0.000 0.800 60 S HN 0.342 8.445 8.310 -0.169 0.106 0.484 61 E N 2.382 122.528 120.200 -0.090 0.000 2.017 61 E HA -0.246 nan 4.350 nan 0.000 0.193 61 E C 1.933 178.480 176.600 -0.089 0.000 0.997 61 E CA 3.224 59.583 56.400 -0.069 0.000 0.804 61 E CB -0.243 29.401 29.700 -0.094 0.000 0.757 61 E HN -0.492 7.677 8.360 -0.118 0.120 0.448 62 C N -1.646 117.530 119.300 -0.206 0.000 2.429 62 C HA -0.245 nan 4.460 nan 0.000 0.277 62 C C 2.334 177.245 174.990 -0.131 0.000 1.262 62 C CA 3.072 61.944 59.018 -0.243 0.000 1.733 62 C CB -1.069 26.318 27.740 -0.587 0.000 2.010 62 C HN -0.421 7.651 8.230 -0.264 0.000 0.483 63 L N 0.807 121.912 121.223 -0.197 0.000 2.046 63 L HA -0.474 nan 4.340 nan 0.000 0.208 63 L C 2.328 179.243 176.870 0.074 0.000 1.077 63 L CA 3.243 57.943 54.840 -0.234 0.000 0.747 63 L CB -0.753 40.909 42.059 -0.662 0.000 0.896 63 L HN -0.087 7.989 8.230 -0.257 0.000 0.432 64 K N -0.362 120.175 120.400 0.228 0.000 2.026 64 K HA -0.344 nan 4.320 nan 0.000 0.208 64 K C 2.177 178.916 176.600 0.231 0.000 1.048 64 K CA 3.403 59.928 56.287 0.398 0.000 0.929 64 K CB -0.115 32.541 32.500 0.260 0.000 0.713 64 K HN 0.285 8.486 8.250 0.099 0.109 0.439 65 R N -2.044 118.535 120.500 0.133 0.000 2.081 65 R HA -0.224 nan 4.340 nan 0.000 0.235 65 R C 2.573 178.953 176.300 0.134 0.000 1.131 65 R CA 2.989 59.155 56.100 0.110 0.000 0.960 65 R CB -0.595 29.746 30.300 0.069 0.000 0.856 65 R HN -0.222 8.103 8.270 0.092 0.000 0.436 66 I N -0.124 120.529 120.570 0.139 0.000 2.202 66 I HA -0.427 nan 4.170 nan 0.000 0.242 66 I C 2.165 178.384 176.117 0.171 0.000 1.091 66 I CA 3.438 64.828 61.300 0.149 0.000 1.368 66 I CB -0.454 37.632 38.000 0.143 0.000 1.058 66 I HN 0.138 8.416 8.210 0.113 0.000 0.410 67 G N -1.103 107.857 108.800 0.267 0.000 2.422 67 G HA2 -0.433 nan 3.960 nan 0.000 0.218 67 G HA3 -0.433 nan 3.960 nan 0.000 0.218 67 G C 0.019 175.133 174.900 0.357 0.000 1.146 67 G CA 1.955 47.308 45.100 0.422 0.000 0.769 67 G HN 0.030 8.375 8.290 0.269 0.107 0.547 68 D N 0.370 120.921 120.400 0.251 0.000 2.144 68 D HA -0.158 nan 4.640 nan 0.000 0.200 68 D C 2.610 179.001 176.300 0.152 0.000 0.978 68 D CA 2.862 56.972 54.000 0.183 0.000 0.833 68 D CB 0.404 41.283 40.800 0.132 0.000 0.961 68 D HN -0.357 8.147 8.370 0.243 0.012 0.470 69 E N 0.229 120.509 120.200 0.134 0.000 2.208 69 E HA -0.187 nan 4.350 nan 0.000 0.193 69 E C 2.585 179.232 176.600 0.079 0.000 0.988 69 E CA 2.329 58.794 56.400 0.108 0.000 0.828 69 E CB 0.177 29.949 29.700 0.120 0.000 0.763 69 E HN -0.217 8.145 8.360 0.144 0.085 0.478 70 L N -2.061 119.188 121.223 0.042 0.000 2.650 70 L HA -0.127 nan 4.340 nan 0.000 0.235 70 L C 0.721 177.611 176.870 0.033 0.000 1.149 70 L CA 1.326 56.104 54.840 -0.103 0.000 0.887 70 L CB -0.757 40.987 42.059 -0.525 0.000 1.021 70 L HN -0.174 7.974 8.230 0.079 0.129 0.441 71 D N -0.408 120.083 120.400 0.151 0.000 2.398 71 D HA 0.124 nan 4.640 nan 0.000 0.210 71 D C 0.796 177.166 176.300 0.117 0.000 1.094 71 D CA 0.360 54.475 54.000 0.190 0.000 0.839 71 D CB 0.217 41.137 40.800 0.200 0.000 0.963 71 D HN -0.460 7.786 8.370 0.137 0.206 0.506 72 S N -0.256 115.498 115.700 0.089 0.000 2.383 72 S HA -0.149 nan 4.470 nan 0.000 0.227 72 S C 0.142 174.778 174.600 0.060 0.000 1.026 72 S CA 2.722 60.964 58.200 0.070 0.000 0.981 72 S CB 0.497 63.736 63.200 0.065 0.000 0.818 72 S HN -0.538 7.659 8.310 0.087 0.165 0.472 73 N N 2.422 121.156 118.700 0.058 0.000 2.406 73 N HA -0.006 nan 4.740 nan 0.000 0.269 73 N C 0.215 175.762 175.510 0.062 0.000 1.210 73 N CA -0.093 52.987 53.050 0.050 0.000 0.966 73 N CB -0.218 38.291 38.487 0.038 0.000 1.293 73 N HN -0.275 8.125 8.380 0.058 0.015 0.491 74 M N 2.658 122.289 119.600 0.053 0.000 2.358 74 M HA -0.289 nan 4.480 nan 0.000 0.264 74 M C 0.879 177.210 176.300 0.052 0.000 1.064 74 M CA 3.544 58.875 55.300 0.053 0.000 1.093 74 M CB -0.629 31.996 32.600 0.041 0.000 1.401 74 M HN 0.005 8.322 8.290 0.045 0.000 0.440 75 E N 1.059 121.287 120.200 0.047 0.000 2.007 75 E HA -0.257 nan 4.350 nan 0.000 0.194 75 E C 2.061 178.696 176.600 0.058 0.000 0.999 75 E CA 3.059 59.486 56.400 0.044 0.000 0.811 75 E CB -1.492 28.229 29.700 0.035 0.000 0.762 75 E HN 0.311 8.659 8.360 0.043 0.038 0.450 76 L N -1.196 120.069 121.223 0.069 0.000 2.141 76 L HA -0.210 nan 4.340 nan 0.000 0.209 76 L C 1.507 178.452 176.870 0.125 0.000 1.094 76 L CA 2.405 57.303 54.840 0.097 0.000 0.763 76 L CB -0.482 41.639 42.059 0.102 0.000 0.908 76 L HN -0.399 7.868 8.230 0.061 0.000 0.437 77 Q N -0.862 119.008 119.800 0.117 0.000 2.050 77 Q HA -0.432 nan 4.340 nan 0.000 0.202 77 Q C 2.414 178.463 176.000 0.081 0.000 0.980 77 Q CA 3.593 59.465 55.803 0.116 0.000 0.840 77 Q CB -0.229 28.568 28.738 0.099 0.000 0.898 77 Q HN -0.223 8.011 8.270 0.100 0.097 0.424 78 R N -1.721 118.817 120.500 0.064 0.000 2.148 78 R HA -0.247 nan 4.340 nan 0.000 0.227 78 R C 2.263 178.593 176.300 0.050 0.000 1.103 78 R CA 2.755 58.883 56.100 0.048 0.000 0.983 78 R CB -0.021 30.303 30.300 0.039 0.000 0.874 78 R HN -0.187 8.122 8.270 0.064 0.000 0.451 79 M N -1.674 117.965 119.600 0.064 0.000 2.159 79 M HA -0.308 nan 4.480 nan 0.000 0.263 79 M C 2.899 179.245 176.300 0.075 0.000 1.063 79 M CA 3.733 59.074 55.300 0.068 0.000 1.110 79 M CB 0.092 32.739 32.600 0.078 0.000 1.374 79 M HN -0.648 7.562 8.290 0.072 0.124 0.411 80 I N -0.607 120.018 120.570 0.092 0.000 2.394 80 I HA -0.293 nan 4.170 nan 0.000 0.251 80 I C 1.720 177.854 176.117 0.029 0.000 1.136 80 I CA 1.339 62.691 61.300 0.086 0.000 1.425 80 I CB -1.750 36.304 38.000 0.090 0.000 1.079 80 I HN -0.238 7.935 8.210 0.102 0.098 0.425 81 A N -1.775 121.060 122.820 0.024 0.000 2.209 81 A HA -0.079 nan 4.320 nan 0.000 0.212 81 A C 0.192 177.778 177.584 0.004 0.000 1.158 81 A CA 1.363 53.402 52.037 0.004 0.000 0.742 81 A CB -0.627 18.378 19.000 0.010 0.000 0.790 81 A HN -0.472 7.594 8.150 0.040 0.108 0.472 82 A N -1.427 121.402 122.820 0.015 0.000 2.545 82 A HA 0.262 nan 4.320 nan 0.000 0.277 82 A C -0.937 176.649 177.584 0.003 0.000 1.301 82 A CA -0.841 51.204 52.037 0.014 0.000 0.935 82 A CB 0.761 19.777 19.000 0.027 0.000 1.093 82 A HN -0.624 7.330 8.150 0.027 0.213 0.519 83 V N -0.637 119.267 119.914 -0.018 0.000 3.083 83 V HA 0.103 nan 4.120 nan 0.000 0.306 83 V C -1.338 174.702 176.094 -0.090 0.000 1.077 83 V CA -1.422 60.839 62.300 -0.065 0.000 1.073 83 V CB 1.633 33.413 31.823 -0.073 0.000 1.081 83 V HN -0.611 7.485 8.190 -0.015 0.085 0.474 84 D N 4.081 124.385 120.400 -0.160 0.000 2.454 84 D HA 0.150 nan 4.640 nan 0.000 0.225 84 D C -0.131 176.082 176.300 -0.145 0.000 1.081 84 D CA -0.122 53.806 54.000 -0.119 0.000 0.864 84 D CB 0.346 41.104 40.800 -0.070 0.000 1.040 84 D HN 0.184 8.394 8.370 -0.266 0.000 0.517 85 T N 6.197 120.699 114.554 -0.087 0.000 4.099 85 T HA 0.058 nan 4.350 nan 0.000 0.223 85 T C -0.575 174.110 174.700 -0.025 0.000 0.968 85 T CA -0.003 62.058 62.100 -0.066 0.000 0.966 85 T CB -1.488 67.348 68.868 -0.054 0.000 1.328 85 T HN 0.536 8.736 8.240 -0.066 0.000 0.783 86 D N 2.613 123.003 120.400 -0.016 0.000 2.414 86 D HA 0.101 nan 4.640 nan 0.000 0.237 86 D C 0.219 176.545 176.300 0.044 0.000 0.975 86 D CA 1.107 55.120 54.000 0.023 0.000 0.917 86 D CB 1.289 42.115 40.800 0.044 0.000 1.061 86 D HN -0.184 8.070 8.370 -0.047 0.087 0.480 87 S N 1.473 117.207 115.700 0.057 0.000 2.516 87 S HA 0.522 nan 4.470 nan 0.000 0.268 87 S C -1.818 172.821 174.600 0.065 0.000 1.251 87 S CA -2.180 56.066 58.200 0.077 0.000 1.153 87 S CB 1.185 64.457 63.200 0.120 0.000 1.009 87 S HN -0.068 8.268 8.310 0.044 0.000 0.479 88 P HA -0.179 nan 4.420 nan 0.000 0.215 88 P C 0.760 178.015 177.300 -0.075 0.000 1.157 88 P CA 2.573 65.739 63.100 0.110 0.000 0.868 88 P CB 0.237 32.124 31.700 0.312 0.000 0.788 89 R N -2.239 118.058 120.500 -0.338 0.000 2.075 89 R HA -0.278 nan 4.340 nan 0.000 0.232 89 R C 1.976 178.195 176.300 -0.134 0.000 1.126 89 R CA 2.770 58.456 56.100 -0.691 0.000 0.963 89 R CB -1.171 28.737 30.300 -0.653 0.000 0.858 89 R HN 0.276 8.457 8.270 -0.148 0.000 0.435 90 E N -1.960 118.246 120.200 0.010 0.000 2.077 90 E HA -0.241 nan 4.350 nan 0.000 0.193 90 E C 2.609 179.425 176.600 0.359 0.000 0.989 90 E CA 3.752 60.245 56.400 0.155 0.000 0.800 90 E CB -0.716 29.082 29.700 0.164 0.000 0.746 90 E HN 0.123 8.475 8.360 -0.014 0.000 0.452 91 V N 0.513 120.645 119.914 0.362 0.000 2.295 91 V HA -0.380 nan 4.120 nan 0.000 0.246 91 V C 1.628 177.953 176.094 0.385 0.000 1.049 91 V CA 4.555 67.086 62.300 0.384 0.000 1.024 91 V CB -0.803 31.013 31.823 -0.012 0.000 0.648 91 V HN -0.005 8.318 8.190 0.222 0.000 0.447 92 F N 0.779 120.812 119.950 0.139 0.000 2.134 92 F HA -0.425 nan 4.527 nan 0.000 0.299 92 F C 1.466 177.242 175.800 -0.041 0.000 1.097 92 F CA 3.758 61.808 58.000 0.083 0.000 1.264 92 F CB 0.494 39.485 39.000 -0.016 0.000 1.001 92 F HN -0.494 7.998 8.300 0.320 0.000 0.479 93 F N -0.573 119.357 119.950 -0.034 0.000 2.134 93 F HA -0.421 nan 4.527 nan 0.000 0.299 93 F C 1.959 177.634 175.800 -0.209 0.000 1.097 93 F CA 4.417 62.304 58.000 -0.188 0.000 1.264 93 F CB 0.078 38.990 39.000 -0.147 0.000 1.001 93 F HN 0.381 8.751 8.300 0.296 0.107 0.479 94 R N -0.727 119.870 120.500 0.162 0.000 2.070 94 R HA -0.327 nan 4.340 nan 0.000 0.232 94 R C 2.376 178.656 176.300 -0.034 0.000 1.138 94 R CA 2.882 59.025 56.100 0.071 0.000 0.936 94 R CB -0.554 29.841 30.300 0.159 0.000 0.839 94 R HN 0.138 8.571 8.270 0.272 0.000 0.429 95 V N -5.058 114.830 119.914 -0.043 0.000 2.720 95 V HA -0.106 nan 4.120 nan 0.000 0.256 95 V C 1.712 177.617 176.094 -0.314 0.000 1.082 95 V CA 3.138 65.321 62.300 -0.196 0.000 1.101 95 V CB -1.361 30.250 31.823 -0.354 0.000 0.693 95 V HN -0.337 7.895 8.190 0.071 0.000 0.479 96 A N 0.269 122.783 122.820 -0.510 0.000 1.897 96 A HA -0.239 nan 4.320 nan 0.000 0.215 96 A C 1.536 178.803 177.584 -0.528 0.000 1.181 96 A CA 3.168 54.730 52.037 -0.792 0.000 0.620 96 A CB -0.565 17.546 19.000 -1.483 0.000 0.821 96 A HN -0.167 7.557 8.150 -0.494 0.130 0.443 97 A N -1.862 120.751 122.820 -0.345 0.000 1.970 97 A HA -0.223 nan 4.320 nan 0.000 0.216 97 A C 1.650 179.236 177.584 0.004 0.000 1.170 97 A CA 2.723 54.703 52.037 -0.095 0.000 0.645 97 A CB -0.452 18.537 19.000 -0.020 0.000 0.816 97 A HN 0.107 8.060 8.150 -0.327 0.000 0.447 98 D N -0.392 119.971 120.400 -0.061 0.000 2.106 98 D HA -0.307 nan 4.640 nan 0.000 0.191 98 D C 2.307 178.586 176.300 -0.035 0.000 0.997 98 D CA 3.589 57.556 54.000 -0.055 0.000 0.834 98 D CB -0.060 40.693 40.800 -0.079 0.000 0.956 98 D HN 0.444 8.642 8.370 -0.107 0.108 0.448 99 M N -2.654 116.930 119.600 -0.027 0.000 2.633 99 M HA -0.100 nan 4.480 nan 0.000 0.226 99 M C 0.613 176.935 176.300 0.036 0.000 1.137 99 M CA 1.002 56.292 55.300 -0.016 0.000 1.020 99 M CB -0.238 32.355 32.600 -0.012 0.000 1.675 99 M HN -0.781 7.476 8.290 -0.054 0.000 0.500 100 F N 1.105 120.991 119.950 -0.106 0.000 2.711 100 F HA 0.078 nan 4.527 nan 0.000 0.296 100 F C 0.318 176.039 175.800 -0.132 0.000 1.096 100 F CA 1.086 59.021 58.000 -0.108 0.000 1.280 100 F CB 1.880 40.889 39.000 0.015 0.000 1.060 100 F HN -0.090 8.050 8.300 0.128 0.237 0.608 101 S N 1.169 116.859 115.700 -0.018 0.000 2.365 101 S HA -0.368 nan 4.470 nan 0.000 0.225 101 S C 0.983 175.472 174.600 -0.185 0.000 1.039 101 S CA 3.407 61.561 58.200 -0.077 0.000 1.033 101 S CB -0.308 62.865 63.200 -0.045 0.000 0.887 101 S HN -0.049 8.288 8.310 0.046 0.000 0.447 102 D N -0.781 119.495 120.400 -0.206 0.000 2.234 102 D HA -0.010 nan 4.640 nan 0.000 0.205 102 D C 0.476 176.560 176.300 -0.360 0.000 0.962 102 D CA 0.137 54.003 54.000 -0.225 0.000 0.855 102 D CB 0.129 40.828 40.800 -0.169 0.000 0.951 102 D HN 0.062 8.329 8.370 -0.173 0.000 0.500 103 G N -0.445 108.015 108.800 -0.566 0.000 2.176 103 G HA2 -0.353 nan 3.960 nan 0.000 0.252 103 G HA3 -0.353 nan 3.960 nan 0.000 0.252 103 G C -0.960 173.343 174.900 -0.996 0.000 1.024 103 G CA 0.193 44.748 45.100 -0.907 0.000 0.755 103 G HN -0.595 7.227 8.290 -0.532 0.148 0.507 104 N N -0.171 118.136 118.700 -0.655 0.000 2.399 104 N HA -0.110 nan 4.740 nan 0.000 0.259 104 N C -0.152 175.032 175.510 -0.543 0.000 1.160 104 N CA -0.679 52.103 53.050 -0.446 0.000 0.946 104 N CB -0.121 38.260 38.487 -0.177 0.000 1.156 104 N HN -0.244 7.800 8.380 -0.508 0.031 0.489 105 F N 6.325 126.093 119.950 -0.304 0.000 2.733 105 F HA 0.023 nan 4.527 nan 0.000 0.344 105 F C -0.538 175.230 175.800 -0.054 0.000 1.179 105 F CA -1.380 56.321 58.000 -0.498 0.000 1.316 105 F CB -1.919 36.689 39.000 -0.654 0.000 1.577 105 F HN 0.109 8.228 8.300 -0.302 0.000 0.591 106 N N -1.752 117.045 118.700 0.161 0.000 2.461 106 N HA -0.128 nan 4.740 nan 0.000 0.188 106 N C 0.072 175.826 175.510 0.406 0.000 1.134 106 N CA -0.763 52.479 53.050 0.320 0.000 0.878 106 N CB 0.148 38.866 38.487 0.386 0.000 0.972 106 N HN -0.334 7.979 8.380 0.034 0.087 0.456 107 W N -3.035 118.412 121.300 0.246 0.000 0.884 107 W HA -0.467 nan 4.660 nan 0.000 0.220 107 W C 1.644 178.225 176.519 0.104 0.000 0.927 107 W CA 1.441 58.853 57.345 0.111 0.000 0.352 107 W CB -1.153 27.914 29.460 -0.655 0.000 1.923 107 W HN 0.024 8.311 8.180 0.306 0.078 1.344 108 G N -1.768 107.351 108.800 0.532 0.000 2.462 108 G HA2 -0.436 nan 3.960 nan 0.000 0.220 108 G HA3 -0.436 nan 3.960 nan 0.000 0.220 108 G C -0.265 174.884 174.900 0.416 0.000 1.121 108 G CA 1.583 47.059 45.100 0.626 0.000 0.758 108 G HN 0.177 8.693 8.290 0.542 0.099 0.559 109 R N -0.129 120.561 120.500 0.316 0.000 2.241 109 R HA -0.217 nan 4.340 nan 0.000 0.224 109 R C 2.059 178.523 176.300 0.273 0.000 1.101 109 R CA 2.592 58.813 56.100 0.201 0.000 0.995 109 R CB -0.637 29.728 30.300 0.107 0.000 0.870 109 R HN -0.263 8.441 8.270 0.331 -0.236 0.463 110 V N -0.660 119.488 119.914 0.391 0.000 2.426 110 V HA -0.104 nan 4.120 nan 0.000 0.242 110 V C 1.292 177.753 176.094 0.611 0.000 1.036 110 V CA 3.798 66.395 62.300 0.496 0.000 1.044 110 V CB -0.131 32.020 31.823 0.547 0.000 0.688 110 V HN -0.186 8.085 8.190 0.439 0.182 0.462 111 V N 0.054 120.304 119.914 0.560 0.000 2.490 111 V HA -0.405 nan 4.120 nan 0.000 0.250 111 V C 1.193 177.558 176.094 0.451 0.000 1.061 111 V CA 3.557 66.130 62.300 0.456 0.000 1.064 111 V CB -0.885 31.152 31.823 0.357 0.000 0.670 111 V HN -0.600 7.941 8.190 0.584 0.000 0.461 112 A N -0.874 122.176 122.820 0.384 0.000 1.930 112 A HA -0.194 nan 4.320 nan 0.000 0.217 112 A C 1.640 179.455 177.584 0.385 0.000 1.175 112 A CA 3.283 55.517 52.037 0.327 0.000 0.627 112 A CB -0.742 18.371 19.000 0.188 0.000 0.815 112 A HN 0.081 8.440 8.150 0.372 0.014 0.443 113 L N -1.658 119.779 121.223 0.357 0.000 2.093 113 L HA -0.278 nan 4.340 nan 0.000 0.208 113 L C 1.625 178.733 176.870 0.397 0.000 1.085 113 L CA 2.570 57.599 54.840 0.315 0.000 0.755 113 L CB -0.265 41.925 42.059 0.217 0.000 0.904 113 L HN -0.616 7.727 8.230 0.357 0.102 0.435 114 F N -1.099 119.058 119.950 0.346 0.000 2.134 114 F HA -0.452 nan 4.527 nan 0.000 0.299 114 F C 1.898 177.944 175.800 0.410 0.000 1.097 114 F CA 5.167 63.367 58.000 0.333 0.000 1.264 114 F CB -0.128 38.990 39.000 0.197 0.000 1.001 114 F HN -0.354 8.246 8.300 0.676 0.106 0.479 115 Y N 0.448 121.038 120.300 0.483 0.000 2.242 115 Y HA -0.470 nan 4.550 nan 0.000 0.291 115 Y C 1.220 177.332 175.900 0.353 0.000 1.137 115 Y CA 3.411 61.752 58.100 0.402 0.000 1.181 115 Y CB -0.011 38.644 38.460 0.325 0.000 0.989 115 Y HN -0.404 8.287 8.280 0.685 0.000 0.527 116 F N 0.258 120.328 119.950 0.200 0.000 2.146 116 F HA -0.462 nan 4.527 nan 0.000 0.298 116 F C 1.238 177.082 175.800 0.073 0.000 1.096 116 F CA 2.891 60.936 58.000 0.076 0.000 1.275 116 F CB -0.003 39.074 39.000 0.127 0.000 1.008 116 F HN -0.432 8.155 8.300 0.606 0.077 0.480 117 A N -1.737 121.210 122.820 0.212 0.000 1.877 117 A HA -0.393 nan 4.320 nan 0.000 0.216 117 A C 1.960 179.545 177.584 0.002 0.000 1.186 117 A CA 3.397 55.515 52.037 0.135 0.000 0.620 117 A CB -0.717 18.416 19.000 0.221 0.000 0.822 117 A HN 0.459 8.725 8.150 0.370 0.105 0.443 118 S N -1.467 114.279 115.700 0.077 0.000 2.382 118 S HA -0.352 nan 4.470 nan 0.000 0.228 118 S C 2.250 176.756 174.600 -0.157 0.000 1.027 118 S CA 3.627 61.827 58.200 -0.000 0.000 0.991 118 S CB -0.456 62.818 63.200 0.123 0.000 0.823 118 S HN 0.034 8.466 8.310 0.204 0.000 0.469 119 K N 2.839 123.083 120.400 -0.260 0.000 2.057 119 K HA -0.208 nan 4.320 nan 0.000 0.207 119 K C 2.456 178.894 176.600 -0.271 0.000 1.049 119 K CA 2.481 58.578 56.287 -0.318 0.000 0.931 119 K CB -0.363 31.878 32.500 -0.432 0.000 0.714 119 K HN -0.647 7.430 8.250 -0.266 0.013 0.440 120 L N -1.392 119.645 121.223 -0.309 0.000 2.056 120 L HA -0.323 nan 4.340 nan 0.000 0.207 120 L C 1.855 178.626 176.870 -0.166 0.000 1.078 120 L CA 3.187 57.874 54.840 -0.254 0.000 0.749 120 L CB -0.192 41.708 42.059 -0.264 0.000 0.901 120 L HN -0.483 7.452 8.230 -0.349 0.086 0.433 121 V N 0.321 120.146 119.914 -0.148 0.000 2.295 121 V HA -0.440 nan 4.120 nan 0.000 0.246 121 V C 2.328 178.347 176.094 -0.125 0.000 1.049 121 V CA 4.436 66.659 62.300 -0.128 0.000 1.024 121 V CB -0.932 30.825 31.823 -0.111 0.000 0.648 121 V HN 0.040 8.070 8.190 -0.149 0.071 0.447 122 L N -1.465 119.675 121.223 -0.137 0.000 2.046 122 L HA -0.393 nan 4.340 nan 0.000 0.208 122 L C 2.033 178.840 176.870 -0.105 0.000 1.077 122 L CA 3.674 58.440 54.840 -0.123 0.000 0.747 122 L CB -0.657 41.323 42.059 -0.131 0.000 0.896 122 L HN 0.288 8.319 8.230 -0.152 0.107 0.432 123 K N -0.135 120.196 120.400 -0.115 0.000 2.026 123 K HA -0.430 nan 4.320 nan 0.000 0.208 123 K C 2.002 178.552 176.600 -0.083 0.000 1.048 123 K CA 3.484 59.713 56.287 -0.098 0.000 0.929 123 K CB -0.045 32.387 32.500 -0.113 0.000 0.713 123 K HN -0.225 7.869 8.250 -0.138 0.073 0.439 124 A N -1.487 121.279 122.820 -0.090 0.000 1.933 124 A HA -0.206 nan 4.320 nan 0.000 0.218 124 A C 2.316 179.855 177.584 -0.075 0.000 1.175 124 A CA 2.800 54.789 52.037 -0.080 0.000 0.628 124 A CB -0.701 18.245 19.000 -0.091 0.000 0.814 124 A HN -0.053 8.034 8.150 -0.105 0.000 0.444 125 L N -2.276 118.899 121.223 -0.081 0.000 2.131 125 L HA -0.210 nan 4.340 nan 0.000 0.210 125 L C 2.072 178.906 176.870 -0.060 0.000 1.092 125 L CA 2.690 57.487 54.840 -0.073 0.000 0.759 125 L CB -0.211 41.800 42.059 -0.079 0.000 0.903 125 L HN 0.047 8.126 8.230 -0.091 0.097 0.435 126 C N -2.372 116.892 119.300 -0.059 0.000 2.472 126 C HA -0.211 nan 4.460 nan 0.000 0.278 126 C C 0.490 175.455 174.990 -0.042 0.000 1.447 126 C CA 2.919 61.908 59.018 -0.048 0.000 1.773 126 C CB -0.375 27.336 27.740 -0.048 0.000 1.793 126 C HN -0.076 7.998 8.230 -0.067 0.116 0.544 127 T N 0.396 114.923 114.554 -0.045 0.000 3.086 127 T HA 0.003 nan 4.350 nan 0.000 0.250 127 T C -0.791 173.886 174.700 -0.037 0.000 1.074 127 T CA -0.146 61.931 62.100 -0.039 0.000 0.988 127 T CB 0.022 68.867 68.868 -0.040 0.000 0.988 127 T HN -0.497 7.502 8.240 -0.052 0.209 0.530 128 K N -1.500 118.875 120.400 -0.041 0.000 3.239 128 K HA -0.399 nan 4.320 nan 0.000 0.270 128 K C -1.072 175.503 176.600 -0.041 0.000 1.049 128 K CA 0.878 57.142 56.287 -0.039 0.000 0.769 128 K CB -1.789 30.692 32.500 -0.032 0.000 1.305 128 K HN -0.297 7.730 8.250 -0.045 0.196 0.469 129 V N 0.337 120.221 119.914 -0.050 0.000 2.380 129 V HA 0.530 nan 4.120 nan 0.000 0.268 129 V C -2.242 173.811 176.094 -0.068 0.000 1.008 129 V CA -3.247 59.021 62.300 -0.054 0.000 0.823 129 V CB 1.379 33.171 31.823 -0.051 0.000 1.053 129 V HN -0.581 7.576 8.190 -0.055 0.000 0.446 130 P HA -0.108 nan 4.420 nan 0.000 0.218 130 P C 0.563 177.809 177.300 -0.090 0.000 1.149 130 P CA 1.974 65.030 63.100 -0.073 0.000 0.817 130 P CB 0.215 31.879 31.700 -0.059 0.000 0.785 131 E N -1.910 118.240 120.200 -0.085 0.000 2.023 131 E HA -0.335 nan 4.350 nan 0.000 0.196 131 E C 2.066 178.578 176.600 -0.146 0.000 1.003 131 E CA 3.008 59.349 56.400 -0.099 0.000 0.809 131 E CB -0.835 28.819 29.700 -0.076 0.000 0.755 131 E HN 0.160 8.452 8.360 -0.070 0.026 0.449 132 L N -0.851 120.286 121.223 -0.143 0.000 2.131 132 L HA -0.242 nan 4.340 nan 0.000 0.210 132 L C 1.943 178.661 176.870 -0.253 0.000 1.092 132 L CA 2.648 57.369 54.840 -0.199 0.000 0.759 132 L CB -0.291 41.688 42.059 -0.133 0.000 0.903 132 L HN -0.587 7.578 8.230 -0.109 0.000 0.435 133 I N -2.204 118.255 120.570 -0.186 0.000 2.264 133 I HA -0.451 nan 4.170 nan 0.000 0.248 133 I C 2.183 178.173 176.117 -0.212 0.000 1.111 133 I CA 2.970 64.163 61.300 -0.178 0.000 1.382 133 I CB -1.612 36.313 38.000 -0.125 0.000 1.060 133 I HN -0.617 7.393 8.210 -0.147 0.111 0.418 134 R N -1.822 118.552 120.500 -0.209 0.000 2.119 134 R HA -0.106 nan 4.340 nan 0.000 0.222 134 R C 2.631 178.733 176.300 -0.330 0.000 1.088 134 R CA 2.242 58.216 56.100 -0.210 0.000 0.984 134 R CB -1.209 28.998 30.300 -0.154 0.000 0.884 134 R HN -0.414 7.630 8.270 -0.186 0.113 0.447 135 T N 3.713 117.989 114.554 -0.463 0.000 2.737 135 T HA -0.164 nan 4.350 nan 0.000 0.265 135 T C 2.127 176.078 174.700 -1.248 0.000 1.038 135 T CA 4.439 66.048 62.100 -0.819 0.000 1.144 135 T CB -0.557 67.790 68.868 -0.867 0.000 0.866 135 T HN -0.505 7.374 8.240 -0.389 0.128 0.434 136 I N 1.977 121.982 120.570 -0.941 0.000 2.208 136 I HA -0.552 nan 4.170 nan 0.000 0.245 136 I C 1.446 177.300 176.117 -0.438 0.000 1.097 136 I CA 4.251 65.147 61.300 -0.673 0.000 1.363 136 I CB -0.391 37.403 38.000 -0.344 0.000 1.051 136 I HN 0.180 7.970 8.210 -0.699 0.000 0.413 137 M N 0.124 119.528 119.600 -0.327 0.000 2.117 137 M HA -0.363 nan 4.480 nan 0.000 0.262 137 M C 2.035 178.245 176.300 -0.150 0.000 1.065 137 M CA 4.038 59.230 55.300 -0.179 0.000 1.114 137 M CB -0.186 32.339 32.600 -0.125 0.000 1.361 137 M HN -0.581 7.504 8.290 -0.342 0.000 0.408 138 G N -1.779 106.878 108.800 -0.238 0.000 2.422 138 G HA2 -0.313 nan 3.960 nan 0.000 0.218 138 G HA3 -0.313 nan 3.960 nan 0.000 0.218 138 G C 1.051 175.955 174.900 0.007 0.000 1.146 138 G CA 2.078 47.098 45.100 -0.135 0.000 0.769 138 G HN -0.250 7.731 8.290 -0.357 0.095 0.547 139 W N 1.353 122.555 121.300 -0.163 0.000 2.388 139 W HA -0.064 nan 4.660 nan 0.000 0.294 139 W C 2.316 178.769 176.519 -0.111 0.000 1.212 139 W CA 1.215 58.432 57.345 -0.213 0.000 1.271 139 W CB -0.973 28.158 29.460 -0.548 0.000 1.126 139 W HN -0.163 7.689 8.180 -0.377 0.101 0.535 140 T N 2.779 117.358 114.554 0.042 0.000 2.746 140 T HA -0.319 nan 4.350 nan 0.000 0.267 140 T C 2.345 177.182 174.700 0.228 0.000 1.039 140 T CA 5.082 67.306 62.100 0.208 0.000 1.142 140 T CB -0.460 68.436 68.868 0.048 0.000 0.866 140 T HN -0.069 8.033 8.240 -0.095 0.081 0.444 141 L N -0.478 120.834 121.223 0.148 0.000 2.156 141 L HA -0.306 nan 4.340 nan 0.000 0.208 141 L C 1.289 178.255 176.870 0.160 0.000 1.095 141 L CA 2.649 57.576 54.840 0.146 0.000 0.770 141 L CB -0.563 41.558 42.059 0.104 0.000 0.914 141 L HN -0.237 8.048 8.230 0.092 0.000 0.439 142 D N 0.891 121.405 120.400 0.190 0.000 2.106 142 D HA -0.360 nan 4.640 nan 0.000 0.191 142 D C 1.962 178.388 176.300 0.211 0.000 0.997 142 D CA 3.564 57.682 54.000 0.197 0.000 0.834 142 D CB -0.099 40.849 40.800 0.246 0.000 0.956 142 D HN -0.126 8.152 8.370 0.193 0.208 0.448 143 F N -0.189 119.798 119.950 0.061 0.000 2.293 143 F HA -0.191 nan 4.527 nan 0.000 0.300 143 F C 1.318 177.120 175.800 0.003 0.000 1.086 143 F CA 2.249 60.230 58.000 -0.031 0.000 1.375 143 F CB 0.111 39.075 39.000 -0.060 0.000 1.045 143 F HN -0.593 7.951 8.300 0.407 0.000 0.516 144 L N -0.270 120.978 121.223 0.042 0.000 2.027 144 L HA -0.489 nan 4.340 nan 0.000 0.206 144 L C 1.418 178.264 176.870 -0.039 0.000 1.074 144 L CA 3.462 58.291 54.840 -0.017 0.000 0.745 144 L CB -0.236 41.900 42.059 0.128 0.000 0.898 144 L HN -0.672 7.541 8.230 0.184 0.127 0.433 145 R N -1.820 118.692 120.500 0.020 0.000 2.115 145 R HA -0.302 nan 4.340 nan 0.000 0.226 145 R C 2.061 178.355 176.300 -0.010 0.000 1.100 145 R CA 2.212 58.322 56.100 0.017 0.000 0.980 145 R CB -0.850 29.480 30.300 0.050 0.000 0.875 145 R HN 0.141 8.450 8.270 0.064 0.000 0.445 146 E N -2.007 118.180 120.200 -0.021 0.000 2.012 146 E HA -0.239 nan 4.350 nan 0.000 0.197 146 E C 2.129 178.675 176.600 -0.090 0.000 1.007 146 E CA 2.608 58.992 56.400 -0.027 0.000 0.816 146 E CB 0.258 29.973 29.700 0.026 0.000 0.762 146 E HN -0.281 7.985 8.360 0.002 0.096 0.451 147 R N -6.137 114.222 120.500 -0.235 0.000 2.551 147 R HA 0.179 nan 4.340 nan 0.000 0.202 147 R C 2.192 178.409 176.300 -0.140 0.000 0.861 147 R CA -0.097 55.898 56.100 -0.174 0.000 1.018 147 R CB 1.572 31.745 30.300 -0.211 0.000 1.435 147 R HN -0.440 7.597 8.270 -0.389 0.000 0.659 148 L N 1.854 122.910 121.223 -0.278 0.000 2.043 148 L HA -0.297 nan 4.340 nan 0.000 0.212 148 L C 2.013 178.858 176.870 -0.041 0.000 1.075 148 L CA 3.058 57.826 54.840 -0.120 0.000 0.752 148 L CB -1.004 40.965 42.059 -0.151 0.000 0.891 148 L HN -0.648 7.279 8.230 -0.506 0.000 0.432 149 L N -1.415 119.769 121.223 -0.065 0.000 2.081 149 L HA -0.347 nan 4.340 nan 0.000 0.212 149 L C 2.014 178.842 176.870 -0.071 0.000 1.080 149 L CA 3.234 58.029 54.840 -0.075 0.000 0.754 149 L CB -0.611 41.422 42.059 -0.044 0.000 0.893 149 L HN 0.599 8.683 8.230 -0.079 0.099 0.433 150 G N -3.238 105.548 108.800 -0.022 0.000 2.422 150 G HA2 -0.300 nan 3.960 nan 0.000 0.218 150 G HA3 -0.300 nan 3.960 nan 0.000 0.218 150 G C 0.607 175.522 174.900 0.024 0.000 1.140 150 G CA 1.838 46.936 45.100 -0.002 0.000 0.775 150 G HN -0.247 7.916 8.290 -0.017 0.117 0.545 151 W N 2.110 123.294 121.300 -0.193 0.000 2.523 151 W HA 0.020 nan 4.660 nan 0.000 0.278 151 W C 1.171 177.526 176.519 -0.273 0.000 1.236 151 W CA 1.755 58.936 57.345 -0.273 0.000 1.306 151 W CB 0.615 29.894 29.460 -0.301 0.000 1.101 151 W HN -0.547 7.588 8.180 0.139 0.129 0.577 152 I N -0.576 119.803 120.570 -0.318 0.000 2.353 152 I HA -0.497 nan 4.170 nan 0.000 0.248 152 I C 2.071 177.938 176.117 -0.416 0.000 1.119 152 I CA 2.171 63.153 61.300 -0.529 0.000 1.417 152 I CB -1.173 36.428 38.000 -0.666 0.000 1.078 152 I HN -0.075 8.037 8.210 -0.164 0.000 0.421 153 Q N -0.331 119.304 119.800 -0.276 0.000 2.079 153 Q HA -0.338 nan 4.340 nan 0.000 0.200 153 Q C 2.711 178.608 176.000 -0.172 0.000 0.974 153 Q CA 3.764 59.448 55.803 -0.199 0.000 0.840 153 Q CB -0.424 28.238 28.738 -0.128 0.000 0.898 153 Q HN -0.039 8.096 8.270 -0.225 0.000 0.430 154 D N 0.760 121.061 120.400 -0.165 0.000 2.123 154 D HA -0.248 nan 4.640 nan 0.000 0.196 154 D C 1.491 177.697 176.300 -0.158 0.000 0.992 154 D CA 2.592 56.514 54.000 -0.131 0.000 0.833 154 D CB 0.113 40.858 40.800 -0.091 0.000 0.954 154 D HN -0.671 7.601 8.370 -0.164 0.000 0.455 155 Q N -3.127 116.520 119.800 -0.254 0.000 2.466 155 Q HA -0.021 nan 4.340 nan 0.000 0.210 155 Q C 0.897 176.806 176.000 -0.152 0.000 0.961 155 Q CA -0.269 55.403 55.803 -0.217 0.000 0.953 155 Q CB -0.035 28.510 28.738 -0.323 0.000 1.011 155 Q HN -0.685 7.375 8.270 -0.351 0.000 0.516 156 G N -0.631 108.079 108.800 -0.150 0.000 2.248 156 G HA2 -0.394 nan 3.960 nan 0.000 0.263 156 G HA3 -0.394 nan 3.960 nan 0.000 0.263 156 G C -0.275 174.549 174.900 -0.128 0.000 1.082 156 G CA -0.401 44.632 45.100 -0.111 0.000 0.863 156 G HN -0.400 7.580 8.290 -0.166 0.210 0.495 157 G N -0.888 107.778 108.800 -0.223 0.000 2.499 157 G HA2 -0.361 nan 3.960 nan 0.000 0.232 157 G HA3 -0.361 nan 3.960 nan 0.000 0.232 157 G C -0.267 174.429 174.900 -0.340 0.000 1.251 157 G CA -0.286 44.625 45.100 -0.316 0.000 0.917 157 G HN -0.139 7.996 8.290 -0.258 0.000 0.580 158 W N 2.259 123.559 121.300 -0.000 0.000 3.434 158 W HA 0.098 nan 4.660 nan 0.000 0.297 158 W C -0.047 176.448 176.519 -0.040 0.000 1.295 158 W CA -0.578 56.771 57.345 0.007 0.000 1.731 158 W CB -0.439 29.017 29.460 -0.006 0.000 1.070 158 W HN 0.277 8.471 8.180 0.023 0.000 0.726 159 D N 1.185 121.640 120.400 0.092 0.000 2.144 159 D HA -0.293 nan 4.640 nan 0.000 0.199 159 D C 2.013 178.324 176.300 0.017 0.000 0.984 159 D CA 4.235 58.260 54.000 0.042 0.000 0.834 159 D CB -0.222 40.583 40.800 0.008 0.000 0.955 159 D HN -0.558 7.710 8.370 0.027 0.118 0.465 160 G N -0.370 108.442 108.800 0.019 0.000 2.418 160 G HA2 -0.331 nan 3.960 nan 0.000 0.217 160 G HA3 -0.331 nan 3.960 nan 0.000 0.217 160 G C 1.220 175.978 174.900 -0.237 0.000 1.158 160 G CA 2.250 47.355 45.100 0.008 0.000 0.771 160 G HN -0.612 7.678 8.290 0.022 0.013 0.545 161 L N 1.237 122.265 121.223 -0.324 0.000 2.056 161 L HA -0.198 nan 4.340 nan 0.000 0.207 161 L C 1.523 178.249 176.870 -0.240 0.000 1.078 161 L CA 2.186 56.642 54.840 -0.639 0.000 0.749 161 L CB -0.146 41.676 42.059 -0.395 0.000 0.901 161 L HN -0.504 7.631 8.230 -0.019 0.084 0.433 162 L N -4.638 116.531 121.223 -0.090 0.000 2.275 162 L HA -0.342 nan 4.340 nan 0.000 0.215 162 L C 1.336 178.219 176.870 0.021 0.000 1.119 162 L CA 2.607 57.429 54.840 -0.029 0.000 0.790 162 L CB -0.324 41.732 42.059 -0.006 0.000 0.919 162 L HN -0.135 8.070 8.230 -0.040 0.000 0.443 163 S N -2.941 112.759 115.700 0.000 0.000 2.503 163 S HA -0.021 nan 4.470 nan 0.000 0.217 163 S C 0.261 174.883 174.600 0.036 0.000 0.999 163 S CA 2.122 60.336 58.200 0.023 0.000 0.914 163 S CB 0.456 63.670 63.200 0.024 0.000 0.782 163 S HN -0.473 7.662 8.310 -0.037 0.153 0.520 164 Y N 1.708 121.915 120.300 -0.156 0.000 2.457 164 Y HA -0.181 nan 4.550 nan 0.000 0.292 164 Y C -0.615 175.256 175.900 -0.050 0.000 1.125 164 Y CA 1.183 59.186 58.100 -0.162 0.000 1.254 164 Y CB 0.738 38.952 38.460 -0.411 0.000 1.012 164 Y HN -0.649 7.466 8.280 -0.010 0.159 0.555 165 F N 1.403 121.273 119.950 -0.133 0.000 2.516 165 F HA -0.073 nan 4.527 nan 0.000 0.351 165 F C 0.071 175.784 175.800 -0.145 0.000 1.208 165 F CA -0.063 57.851 58.000 -0.142 0.000 1.073 165 F CB -0.594 38.341 39.000 -0.109 0.000 1.203 165 F HN -0.796 7.568 8.300 0.163 0.034 0.602 166 G N 4.803 113.274 108.800 -0.548 0.000 2.736 166 G HA2 0.117 nan 3.960 nan 0.000 0.229 166 G HA3 0.117 nan 3.960 nan 0.000 0.229 166 G C -1.689 172.842 174.900 -0.614 0.000 1.380 166 G CA -0.167 44.639 45.100 -0.489 0.000 1.040 166 G HN -0.098 7.913 8.290 -0.466 0.000 0.568 167 T N -1.730 112.612 114.554 -0.353 0.000 3.719 167 T HA 0.096 nan 4.350 nan 0.000 0.285 167 T C -2.508 172.142 174.700 -0.083 0.000 0.963 167 T CA 0.808 62.724 62.100 -0.306 0.000 1.154 167 T CB -0.524 68.140 68.868 -0.340 0.000 1.123 167 T HN -0.235 7.854 8.240 -0.252 0.000 0.448 168 P HA 0.042 nan 4.420 nan 0.000 0.267 168 P C -0.918 176.451 177.300 0.115 0.000 1.205 168 P CA 1.366 64.497 63.100 0.052 0.000 0.765 168 P CB -0.339 31.356 31.700 -0.007 0.000 0.828 169 T N -0.023 114.656 114.554 0.208 0.000 4.252 169 T HA -0.263 nan 4.350 nan 0.000 0.331 169 T C 0.970 175.709 174.700 0.065 0.000 0.771 169 T CA 1.068 63.219 62.100 0.085 0.000 1.939 169 T CB -2.244 66.624 68.868 0.000 0.000 1.907 169 T HN 0.310 8.723 8.240 0.288 0.000 0.892 170 W N -0.111 121.137 121.300 -0.087 0.000 2.421 170 W HA -0.425 nan 4.660 nan 0.000 0.270 170 W C 0.149 176.646 176.519 -0.037 0.000 1.233 170 W CA 2.696 59.990 57.345 -0.085 0.000 1.226 170 W CB -0.650 28.750 29.460 -0.100 0.000 1.121 170 W HN -0.558 8.105 8.180 0.844 0.023 0.579 171 Q N 0.045 119.251 119.800 -0.990 0.000 2.084 171 Q HA -0.433 nan 4.340 nan 0.000 0.202 171 Q C 1.854 177.637 176.000 -0.362 0.000 0.978 171 Q CA 3.733 59.005 55.803 -0.885 0.000 0.844 171 Q CB -0.521 27.701 28.738 -0.861 0.000 0.898 171 Q HN 0.260 7.898 8.270 -0.977 0.046 0.426 172 T N 2.440 116.855 114.554 -0.231 0.000 2.788 172 T HA -0.243 nan 4.350 nan 0.000 0.268 172 T C 2.003 176.699 174.700 -0.007 0.000 1.044 172 T CA 4.116 66.159 62.100 -0.094 0.000 1.139 172 T CB -0.569 68.255 68.868 -0.073 0.000 0.867 172 T HN -0.555 7.534 8.240 -0.252 0.000 0.454 173 V N 1.019 120.922 119.914 -0.019 0.000 2.407 173 V HA -0.403 nan 4.120 nan 0.000 0.248 173 V C 1.641 177.828 176.094 0.154 0.000 1.055 173 V CA 4.603 66.953 62.300 0.082 0.000 1.049 173 V CB -1.277 30.572 31.823 0.044 0.000 0.662 173 V HN -0.348 7.694 8.190 -0.072 0.105 0.455 174 T N 2.899 117.475 114.554 0.037 0.000 2.746 174 T HA -0.323 nan 4.350 nan 0.000 0.267 174 T C 1.788 176.511 174.700 0.038 0.000 1.039 174 T CA 4.829 66.947 62.100 0.029 0.000 1.142 174 T CB -0.606 68.226 68.868 -0.060 0.000 0.866 174 T HN -0.220 7.875 8.240 -0.060 0.109 0.444 175 I N 1.557 122.141 120.570 0.023 0.000 2.315 175 I HA -0.466 nan 4.170 nan 0.000 0.248 175 I C 1.205 177.380 176.117 0.096 0.000 1.117 175 I CA 3.797 65.118 61.300 0.035 0.000 1.404 175 I CB -0.416 37.592 38.000 0.014 0.000 1.071 175 I HN -0.360 7.765 8.210 -0.016 0.075 0.419 176 F N 1.452 121.407 119.950 0.008 0.000 2.075 176 F HA -0.422 nan 4.527 nan 0.000 0.297 176 F C 1.394 177.232 175.800 0.063 0.000 1.113 176 F CA 4.453 62.478 58.000 0.043 0.000 1.218 176 F CB -0.124 38.917 39.000 0.068 0.000 0.984 176 F HN -0.124 8.235 8.300 0.268 0.101 0.472 177 V N -1.349 118.616 119.914 0.086 0.000 2.343 177 V HA -0.564 nan 4.120 nan 0.000 0.247 177 V C 1.863 177.923 176.094 -0.056 0.000 1.051 177 V CA 4.225 66.525 62.300 0.000 0.000 1.036 177 V CB -1.455 30.439 31.823 0.118 0.000 0.654 177 V HN -0.082 8.269 8.190 0.268 0.000 0.451 178 A N -1.637 121.166 122.820 -0.028 0.000 1.902 178 A HA -0.280 nan 4.320 nan 0.000 0.217 178 A C 2.243 179.802 177.584 -0.042 0.000 1.181 178 A CA 3.426 55.449 52.037 -0.024 0.000 0.623 178 A CB -0.826 18.167 19.000 -0.012 0.000 0.818 178 A HN 0.032 8.184 8.150 0.004 0.000 0.443 179 G N -1.242 107.516 108.800 -0.071 0.000 2.421 179 G HA2 -0.366 nan 3.960 nan 0.000 0.216 179 G HA3 -0.366 nan 3.960 nan 0.000 0.216 179 G C 1.112 175.935 174.900 -0.128 0.000 1.171 179 G CA 2.076 47.126 45.100 -0.084 0.000 0.775 179 G HN 0.146 8.291 8.290 -0.061 0.108 0.543 180 V N 3.571 123.347 119.914 -0.231 0.000 2.287 180 V HA -0.427 nan 4.120 nan 0.000 0.248 180 V C 2.041 178.063 176.094 -0.121 0.000 1.053 180 V CA 3.731 65.896 62.300 -0.224 0.000 1.027 180 V CB -0.687 30.940 31.823 -0.327 0.000 0.646 180 V HN -0.209 7.792 8.190 -0.316 0.000 0.447 181 L N -2.818 118.359 121.223 -0.077 0.000 2.046 181 L HA -0.474 nan 4.340 nan 0.000 0.208 181 L C 2.227 179.078 176.870 -0.032 0.000 1.077 181 L CA 3.525 58.343 54.840 -0.038 0.000 0.747 181 L CB -0.646 41.450 42.059 0.061 0.000 0.896 181 L HN -0.259 7.924 8.230 -0.078 0.000 0.432 182 T N 1.060 115.604 114.554 -0.016 0.000 2.746 182 T HA -0.345 nan 4.350 nan 0.000 0.267 182 T C 1.981 176.675 174.700 -0.010 0.000 1.039 182 T CA 4.750 66.850 62.100 -0.000 0.000 1.142 182 T CB -0.661 68.207 68.868 0.001 0.000 0.866 182 T HN 0.070 8.225 8.240 -0.025 0.070 0.444 183 A N 2.178 124.977 122.820 -0.035 0.000 1.851 183 A HA -0.356 nan 4.320 nan 0.000 0.216 183 A C 1.936 179.505 177.584 -0.025 0.000 1.195 183 A CA 3.474 55.490 52.037 -0.035 0.000 0.622 183 A CB -0.831 18.135 19.000 -0.057 0.000 0.831 183 A HN 0.306 8.424 8.150 -0.052 0.000 0.444 184 S N -1.011 114.663 115.700 -0.043 0.000 2.383 184 S HA -0.300 nan 4.470 nan 0.000 0.229 184 S C 2.190 176.823 174.600 0.055 0.000 1.030 184 S CA 3.482 61.666 58.200 -0.026 0.000 1.002 184 S CB -0.215 62.931 63.200 -0.091 0.000 0.829 184 S HN -0.654 7.616 8.310 -0.067 0.000 0.467 185 L N 1.209 122.452 121.223 0.034 0.000 2.141 185 L HA -0.229 nan 4.340 nan 0.000 0.209 185 L C 1.401 178.344 176.870 0.123 0.000 1.094 185 L CA 3.011 57.907 54.840 0.094 0.000 0.763 185 L CB -0.241 41.851 42.059 0.054 0.000 0.908 185 L HN -0.259 7.953 8.230 -0.013 0.010 0.437 186 T N 1.015 115.609 114.554 0.068 0.000 2.867 186 T HA -0.312 nan 4.350 nan 0.000 0.268 186 T C 1.374 176.105 174.700 0.053 0.000 1.057 186 T CA 4.437 66.569 62.100 0.053 0.000 1.136 186 T CB -0.408 68.474 68.868 0.022 0.000 0.874 186 T HN -0.069 8.077 8.240 0.040 0.118 0.466 187 I N -3.450 117.144 120.570 0.041 0.000 2.876 187 I HA -0.112 nan 4.170 nan 0.000 0.264 187 I C 1.381 177.492 176.117 -0.009 0.000 1.204 187 I CA 2.033 63.326 61.300 -0.011 0.000 1.485 187 I CB 0.098 38.061 38.000 -0.061 0.000 1.103 187 I HN -0.666 7.455 8.210 0.043 0.115 0.446 188 W N 1.125 122.406 121.300 -0.032 0.000 2.452 188 W HA -0.259 nan 4.660 nan 0.000 0.313 188 W C 0.160 176.677 176.519 -0.003 0.000 1.176 188 W CA 2.546 59.880 57.345 -0.018 0.000 1.350 188 W CB 1.317 30.767 29.460 -0.015 0.000 1.148 188 W HN -0.612 7.567 8.180 0.244 0.148 0.498 189 K N -0.660 119.945 120.400 0.342 0.000 2.480 189 K HA 0.016 nan 4.320 nan 0.000 0.241 189 K C -0.539 176.138 176.600 0.128 0.000 1.261 189 K CA -1.316 55.102 56.287 0.219 0.000 1.193 189 K CB -1.704 30.884 32.500 0.147 0.000 1.598 189 K HN -0.077 8.356 8.250 0.305 0.000 0.278 190 K N 0.758 121.220 120.400 0.104 0.000 2.480 190 K HA -0.015 nan 4.320 nan 0.000 0.241 190 K C -0.053 176.573 176.600 0.044 0.000 1.261 190 K CA -0.582 55.733 56.287 0.046 0.000 1.193 190 K CB -2.089 30.413 32.500 0.003 0.000 1.598 190 K HN 0.036 8.299 8.250 0.131 0.066 0.278 191 M N -2.162 117.467 119.600 0.050 0.000 2.925 191 M HA -0.482 nan 4.480 nan 0.000 0.187 191 M C -1.025 175.306 176.300 0.051 0.000 0.634 191 M CA 1.611 56.936 55.300 0.041 0.000 0.714 191 M CB -0.333 32.283 32.600 0.026 0.000 2.568 191 M HN 0.477 8.745 8.290 0.055 0.056 0.281 192 G N 0.000 108.842 108.800 0.070 0.000 5.446 192 G HA2 0.000 nan 3.960 nan 0.000 0.244 192 G HA3 0.000 nan 3.960 nan 0.000 0.244 192 G CA 0.000 45.149 45.100 0.082 0.000 0.502 192 G HN 0.000 8.194 8.290 0.077 0.142 0.925