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 1h48_1_B DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.897 176.870 0.045 0.000 1.165 -1 L CA 0.000 54.859 54.840 0.032 0.000 0.813 -1 L CB 0.000 42.071 42.059 0.021 0.000 0.961 0 E N 2.030 122.263 120.200 0.055 0.000 2.283 0 E HA 0.426 4.776 4.350 -0.000 0.000 0.278 0 E C -1.041 175.623 176.600 0.106 0.000 1.027 0 E CA -0.178 56.269 56.400 0.077 0.000 0.843 0 E CB 0.851 30.603 29.700 0.086 0.000 1.062 0 E HN 0.128 nan 8.360 nan 0.000 0.401 1 M N 3.886 123.541 119.600 0.092 0.000 2.393 1 M HA 0.468 4.948 4.480 -0.000 0.000 0.316 1 M C -0.471 175.875 176.300 0.076 0.000 1.087 1 M CA -0.597 54.756 55.300 0.089 0.000 0.937 1 M CB 2.197 34.837 32.600 0.065 0.000 1.668 1 M HN 0.358 nan 8.290 nan 0.000 0.438 2 R N 1.855 122.391 120.500 0.060 0.000 2.621 2 R HA 0.663 5.003 4.340 -0.000 0.000 0.284 2 R C -1.313 174.988 176.300 0.002 0.000 0.998 2 R CA -0.753 55.359 56.100 0.020 0.000 0.895 2 R CB 3.175 33.462 30.300 -0.023 0.000 1.195 2 R HN 0.709 nan 8.270 nan 0.000 0.450 3 I N 1.110 121.685 120.570 0.008 0.000 2.437 3 I HA 0.598 4.768 4.170 -0.000 0.000 0.298 3 I C -0.226 175.902 176.117 0.018 0.000 0.984 3 I CA -0.141 61.170 61.300 0.018 0.000 1.214 3 I CB 1.644 39.661 38.000 0.027 0.000 1.365 3 I HN 0.771 nan 8.210 nan 0.000 0.469 4 G N 4.962 113.783 108.800 0.036 0.000 2.619 4 G HA2 0.410 4.370 3.960 -0.000 0.000 0.296 4 G HA3 0.410 4.370 3.960 -0.000 0.000 0.296 4 G C -1.998 172.972 174.900 0.117 0.000 1.334 4 G CA -0.284 44.849 45.100 0.054 0.000 0.934 4 G HN 0.690 nan 8.290 nan 0.000 0.476 5 H N -0.402 118.682 119.070 0.024 0.000 2.865 5 H HA 0.678 5.234 4.556 -0.000 0.000 0.362 5 H C -0.849 174.518 175.328 0.064 0.000 1.114 5 H CA -0.303 55.771 56.048 0.042 0.000 1.208 5 H CB 2.126 31.911 29.762 0.037 0.000 1.727 5 H HN 0.913 nan 8.280 nan 0.000 0.534 6 G N 2.808 111.267 108.800 -0.569 0.000 2.612 6 G HA2 0.492 4.452 3.960 -0.000 0.000 0.298 6 G HA3 0.492 4.452 3.960 -0.000 0.000 0.298 6 G C -2.302 172.445 174.900 -0.255 0.000 1.336 6 G CA -0.616 44.322 45.100 -0.270 0.000 0.953 6 G HN 0.395 nan 8.290 nan 0.000 0.482 7 F N 1.075 120.920 119.950 -0.175 0.000 2.596 7 F HA 0.665 5.192 4.527 -0.000 0.000 0.311 7 F C -1.788 174.003 175.800 -0.015 0.000 1.116 7 F CA -0.706 57.248 58.000 -0.077 0.000 0.957 7 F CB 2.698 41.715 39.000 0.028 0.000 1.250 7 F HN 0.526 nan 8.300 nan 0.000 0.444 8 D N 3.376 123.380 120.400 -0.661 0.000 2.655 8 D HA 0.695 5.334 4.640 -0.000 0.000 0.229 8 D C -1.884 174.093 176.300 -0.539 0.000 1.229 8 D CA -0.187 53.577 54.000 -0.395 0.000 0.807 8 D CB 2.848 43.580 40.800 -0.113 0.000 1.514 8 D HN 0.376 nan 8.370 nan 0.000 0.444 9 V N 3.109 122.809 119.914 -0.356 0.000 2.760 9 V HA 0.484 4.604 4.120 -0.000 0.000 0.309 9 V C -0.853 175.005 176.094 -0.393 0.000 1.077 9 V CA -0.690 61.457 62.300 -0.255 0.000 0.910 9 V CB 2.175 33.929 31.823 -0.116 0.000 1.008 9 V HN 0.603 nan 8.190 nan 0.000 0.424 10 H N 1.884 120.884 119.070 -0.117 0.000 2.690 10 H HA 0.722 5.277 4.556 -0.000 0.000 0.368 10 H C -0.094 175.130 175.328 -0.174 0.000 1.150 10 H CA -0.331 55.645 56.048 -0.121 0.000 1.174 10 H CB 2.415 32.103 29.762 -0.123 0.000 1.684 10 H HN 0.801 nan 8.280 nan 0.000 0.538 11 A N 2.692 125.505 122.820 -0.011 0.000 2.327 11 A HA 0.415 4.735 4.320 -0.000 0.000 0.283 11 A C -0.484 177.091 177.584 -0.015 0.000 1.127 11 A CA -0.391 51.625 52.037 -0.035 0.000 0.810 11 A CB -0.006 19.002 19.000 0.014 0.000 1.066 11 A HN 0.415 nan 8.150 nan 0.000 0.492 12 F N 0.877 120.901 119.950 0.123 0.000 2.490 12 F HA 0.477 5.004 4.527 -0.000 0.000 0.336 12 F C 1.285 177.137 175.800 0.086 0.000 1.178 12 F CA 1.156 59.227 58.000 0.117 0.000 1.301 12 F CB 0.856 39.944 39.000 0.147 0.000 1.175 12 F HN 0.835 nan 8.300 nan 0.000 0.593 13 G N -0.041 108.942 108.800 0.304 0.000 2.402 13 G HA2 0.552 4.512 3.960 -0.000 0.000 0.301 13 G HA3 0.552 4.512 3.960 -0.000 0.000 0.301 13 G C -0.551 174.421 174.900 0.120 0.000 1.615 13 G CA 0.170 45.369 45.100 0.165 0.000 0.889 13 G HN 1.285 nan 8.290 nan 0.000 0.647 14 G N 0.336 109.180 108.800 0.073 0.000 2.569 14 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.259 14 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.259 14 G C -0.051 174.869 174.900 0.033 0.000 1.263 14 G CA 0.515 45.642 45.100 0.046 0.000 0.928 14 G HN 1.038 nan 8.290 nan 0.000 0.572 15 E N 0.084 120.298 120.200 0.023 0.000 2.212 15 E HA 0.532 4.882 4.350 -0.000 0.000 0.270 15 E C 1.021 177.637 176.600 0.027 0.000 0.956 15 E CA -0.288 56.115 56.400 0.005 0.000 0.825 15 E CB 1.289 30.985 29.700 -0.006 0.000 1.167 15 E HN 0.890 nan 8.360 nan 0.000 0.400 16 G N 2.043 110.854 108.800 0.018 0.000 2.744 16 G HA2 0.132 4.091 3.960 -0.000 0.000 0.257 16 G HA3 0.132 4.091 3.960 -0.000 0.000 0.257 16 G C -1.960 172.959 174.900 0.031 0.000 1.244 16 G CA -0.593 44.538 45.100 0.053 0.000 0.916 16 G HN 0.358 nan 8.290 nan 0.000 0.564 17 P HA 0.410 nan 4.420 nan 0.000 0.293 17 P C -0.195 177.142 177.300 0.062 0.000 1.304 17 P CA -0.480 62.653 63.100 0.055 0.000 0.767 17 P CB 0.940 32.654 31.700 0.023 0.000 1.247 18 I N -2.889 117.716 120.570 0.059 0.000 2.648 18 I HA 0.565 4.735 4.170 -0.000 0.000 0.304 18 I C -0.425 175.664 176.117 -0.046 0.000 1.009 18 I CA -1.402 59.911 61.300 0.022 0.000 1.114 18 I CB 1.420 39.456 38.000 0.059 0.000 1.293 18 I HN 0.055 nan 8.210 nan 0.000 0.449 19 I N 5.998 126.522 120.570 -0.076 0.000 2.330 19 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 19 I C -0.628 175.416 176.117 -0.122 0.000 1.001 19 I CA -0.402 60.841 61.300 -0.096 0.000 1.193 19 I CB 1.265 39.203 38.000 -0.103 0.000 1.345 19 I HN 0.375 nan 8.210 nan 0.000 0.461 20 I N 5.093 125.603 120.570 -0.100 0.000 2.466 20 I HA 0.329 4.498 4.170 -0.000 0.000 0.289 20 I C 0.966 177.059 176.117 -0.040 0.000 1.026 20 I CA -0.600 60.642 61.300 -0.096 0.000 1.078 20 I CB 1.186 39.130 38.000 -0.094 0.000 1.249 20 I HN 0.841 nan 8.210 nan 0.000 0.429 21 G N 4.559 113.335 108.800 -0.040 0.000 2.283 21 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.280 21 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.280 21 G C 1.083 176.052 174.900 0.115 0.000 1.029 21 G CA 0.886 46.000 45.100 0.023 0.000 0.840 21 G HN 1.715 nan 8.290 nan 0.000 0.505 22 G N -3.221 105.588 108.800 0.014 0.000 2.212 22 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.266 22 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.266 22 G C 0.479 175.435 174.900 0.092 0.000 0.978 22 G CA 0.665 45.728 45.100 -0.062 0.000 0.632 22 G HN 1.674 nan 8.290 nan 0.000 0.537 23 V N 1.462 121.489 119.914 0.188 0.000 2.439 23 V HA 0.461 4.581 4.120 -0.000 0.000 0.282 23 V C 1.081 177.180 176.094 0.009 0.000 1.039 23 V CA -0.751 61.663 62.300 0.188 0.000 0.913 23 V CB 1.604 33.500 31.823 0.122 0.000 0.983 23 V HN 0.416 nan 8.190 nan 0.000 0.460 24 R N 4.858 125.368 120.500 0.017 0.000 2.296 24 R HA 0.427 4.767 4.340 -0.000 0.000 0.323 24 R C -0.988 175.244 176.300 -0.112 0.000 1.067 24 R CA -0.071 56.008 56.100 -0.035 0.000 0.946 24 R CB 0.169 30.469 30.300 0.001 0.000 0.991 24 R HN 0.666 nan 8.270 nan 0.000 0.448 25 I N 7.640 128.112 120.570 -0.163 0.000 2.406 25 I HA 0.329 4.499 4.170 -0.000 0.000 0.290 25 I C -2.001 174.079 176.117 -0.062 0.000 0.999 25 I CA -2.699 58.437 61.300 -0.274 0.000 1.124 25 I CB 2.238 39.980 38.000 -0.430 0.000 1.289 25 I HN 0.486 nan 8.210 nan 0.000 0.441 26 P HA 0.110 nan 4.420 nan 0.000 0.271 26 P C -1.469 175.935 177.300 0.175 0.000 1.220 26 P CA 0.274 63.419 63.100 0.075 0.000 0.768 26 P CB 0.737 32.482 31.700 0.076 0.000 0.848 27 Y N 1.495 121.781 120.300 -0.023 0.000 2.624 27 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 27 Y C 1.142 177.011 175.900 -0.053 0.000 1.155 27 Y CA -0.962 57.114 58.100 -0.040 0.000 1.046 27 Y CB 1.608 40.047 38.460 -0.036 0.000 1.316 27 Y HN 0.296 nan 8.280 nan 0.000 0.457 28 E N 1.519 121.314 120.200 -0.675 0.000 2.347 28 E HA -0.002 4.348 4.350 -0.000 0.000 0.196 28 E C -0.566 175.802 176.600 -0.387 0.000 1.008 28 E CA 0.926 57.035 56.400 -0.485 0.000 0.852 28 E CB 0.275 29.674 29.700 -0.502 0.000 0.783 28 E HN 0.479 nan 8.360 nan 0.000 0.505 29 K N 0.260 120.399 120.400 -0.435 0.000 2.328 29 K HA 0.580 4.900 4.320 -0.000 0.000 0.246 29 K C 0.142 176.852 176.600 0.183 0.000 0.955 29 K CA -0.515 55.711 56.287 -0.101 0.000 0.817 29 K CB 2.285 34.675 32.500 -0.183 0.000 1.208 29 K HN 0.016 nan 8.250 nan 0.000 0.432 30 G N 0.940 109.854 108.800 0.190 0.000 2.568 30 G HA2 0.590 4.549 3.960 -0.000 0.000 0.293 30 G HA3 0.590 4.549 3.960 -0.000 0.000 0.293 30 G C -0.856 174.226 174.900 0.303 0.000 1.347 30 G CA -0.803 44.424 45.100 0.211 0.000 1.039 30 G HN 0.338 nan 8.290 nan 0.000 0.523 31 L N -0.125 121.190 121.223 0.153 0.000 2.329 31 L HA 0.413 4.753 4.340 -0.000 0.000 0.279 31 L C -0.283 176.609 176.870 0.036 0.000 1.014 31 L CA -0.647 54.236 54.840 0.073 0.000 0.814 31 L CB 2.019 44.035 42.059 -0.072 0.000 1.257 31 L HN 0.229 nan 8.230 nan 0.000 0.424 32 L N 3.466 124.735 121.223 0.076 0.000 2.360 32 L HA 0.633 4.972 4.340 -0.000 0.000 0.276 32 L C 0.182 177.128 176.870 0.127 0.000 1.121 32 L CA 0.103 54.997 54.840 0.090 0.000 0.845 32 L CB 0.880 43.002 42.059 0.105 0.000 1.143 32 L HN 0.775 nan 8.230 nan 0.000 0.452 33 A N 1.422 124.294 122.820 0.086 0.000 2.608 33 A HA 0.243 4.563 4.320 -0.000 0.000 0.292 33 A C 0.183 177.851 177.584 0.140 0.000 1.066 33 A CA -0.603 51.513 52.037 0.131 0.000 0.676 33 A CB 0.852 19.799 19.000 -0.087 0.000 1.277 33 A HN 0.803 nan 8.150 nan 0.000 0.413 34 H N 0.991 120.125 119.070 0.107 0.000 2.326 34 H HA -0.060 4.496 4.556 -0.000 0.000 0.301 34 H C 1.479 176.854 175.328 0.079 0.000 1.081 34 H CA 2.268 58.369 56.048 0.088 0.000 1.334 34 H CB 0.257 30.080 29.762 0.102 0.000 1.385 34 H HN 0.821 nan 8.280 nan 0.000 0.504 35 S N 0.677 116.413 115.700 0.060 0.000 2.546 35 S HA -0.072 4.398 4.470 -0.000 0.000 0.265 35 S C 1.278 175.853 174.600 -0.042 0.000 1.190 35 S CA -0.029 58.171 58.200 -0.000 0.000 1.014 35 S CB 0.386 63.653 63.200 0.113 0.000 1.087 35 S HN 0.497 nan 8.310 nan 0.000 0.525 36 D N -1.090 119.279 120.400 -0.053 0.000 2.378 36 D HA 0.127 4.766 4.640 -0.000 0.000 0.222 36 D C 1.331 177.527 176.300 -0.173 0.000 0.980 36 D CA 0.919 54.860 54.000 -0.098 0.000 0.907 36 D CB -1.096 39.645 40.800 -0.097 0.000 0.899 36 D HN 1.288 nan 8.370 nan 0.000 0.527 37 G N 0.337 108.987 108.800 -0.249 0.000 2.137 37 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.237 37 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.237 37 G C -0.201 174.310 174.900 -0.649 0.000 1.002 37 G CA 0.060 44.818 45.100 -0.571 0.000 0.702 37 G HN 0.491 nan 8.290 nan 0.000 0.515 38 D N 1.265 121.291 120.400 -0.623 0.000 2.489 38 D HA 0.321 4.960 4.640 -0.000 0.000 0.237 38 D C 2.100 177.979 176.300 -0.701 0.000 1.212 38 D CA 0.426 54.105 54.000 -0.536 0.000 1.058 38 D CB 0.395 40.985 40.800 -0.351 0.000 1.098 38 D HN 0.317 nan 8.370 nan 0.000 0.509 39 V N 2.888 122.555 119.914 -0.412 0.000 2.380 39 V HA -0.276 3.844 4.120 -0.000 0.000 0.251 39 V C 2.485 178.482 176.094 -0.160 0.000 1.063 39 V CA 1.830 64.025 62.300 -0.174 0.000 1.055 39 V CB -1.182 30.604 31.823 -0.063 0.000 0.657 39 V HN 0.491 nan 8.190 nan 0.000 0.455 40 A N 0.355 123.078 122.820 -0.162 0.000 1.898 40 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 40 A C 2.268 179.805 177.584 -0.078 0.000 1.181 40 A CA 1.863 53.837 52.037 -0.105 0.000 0.620 40 A CB -0.497 18.453 19.000 -0.084 0.000 0.819 40 A HN 0.528 nan 8.150 nan 0.000 0.442 41 L N -1.674 119.489 121.223 -0.100 0.000 2.131 41 L HA -0.112 4.228 4.340 -0.000 0.000 0.206 41 L C 2.482 179.398 176.870 0.078 0.000 1.087 41 L CA 1.152 55.973 54.840 -0.031 0.000 0.767 41 L CB -0.837 41.194 42.059 -0.046 0.000 0.917 41 L HN 0.551 nan 8.230 nan 0.000 0.441 42 H N -0.236 118.815 119.070 -0.032 0.000 2.319 42 H HA -0.154 4.402 4.556 -0.000 0.000 0.299 42 H C 2.350 177.662 175.328 -0.025 0.000 1.092 42 H CA 0.880 56.922 56.048 -0.010 0.000 1.302 42 H CB 0.130 29.912 29.762 0.033 0.000 1.373 42 H HN 0.391 nan 8.280 nan 0.000 0.497 43 A N 1.146 124.006 122.820 0.066 0.000 1.898 43 A HA -0.134 4.185 4.320 -0.000 0.000 0.216 43 A C 2.308 179.877 177.584 -0.026 0.000 1.181 43 A CA 1.117 53.142 52.037 -0.019 0.000 0.620 43 A CB -0.588 18.355 19.000 -0.095 0.000 0.819 43 A HN 0.294 nan 8.150 nan 0.000 0.442 44 L N -0.021 121.191 121.223 -0.017 0.000 2.012 44 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 44 L C 2.439 179.312 176.870 0.005 0.000 1.073 44 L CA 2.887 57.714 54.840 -0.021 0.000 0.748 44 L CB -1.191 40.851 42.059 -0.029 0.000 0.891 44 L HN 0.376 nan 8.230 nan 0.000 0.431 45 T N -0.580 113.996 114.554 0.038 0.000 2.684 45 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 45 T C 1.545 176.283 174.700 0.063 0.000 1.036 45 T CA 1.652 63.794 62.100 0.071 0.000 1.148 45 T CB -0.425 68.501 68.868 0.097 0.000 0.863 45 T HN 0.371 nan 8.240 nan 0.000 0.436 46 D N 0.967 121.393 120.400 0.044 0.000 2.123 46 D HA -0.016 4.624 4.640 -0.000 0.000 0.196 46 D C 2.281 178.592 176.300 0.017 0.000 0.992 46 D CA 1.209 55.226 54.000 0.030 0.000 0.833 46 D CB -0.447 40.367 40.800 0.023 0.000 0.954 46 D HN 0.389 nan 8.370 nan 0.000 0.455 47 A N 0.118 122.935 122.820 -0.005 0.000 1.902 47 A HA -0.127 4.193 4.320 -0.000 0.000 0.217 47 A C 2.344 179.938 177.584 0.017 0.000 1.181 47 A CA 0.994 53.027 52.037 -0.005 0.000 0.623 47 A CB -0.751 18.229 19.000 -0.033 0.000 0.818 47 A HN 0.237 nan 8.150 nan 0.000 0.443 48 L N -0.736 120.507 121.223 0.033 0.000 2.017 48 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 48 L C 2.578 179.482 176.870 0.056 0.000 1.073 48 L CA 1.174 56.056 54.840 0.070 0.000 0.745 48 L CB -0.599 41.543 42.059 0.138 0.000 0.894 48 L HN 0.352 nan 8.230 nan 0.000 0.432 49 L N -0.441 120.817 121.223 0.058 0.000 2.042 49 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 49 L C 2.670 179.539 176.870 -0.000 0.000 1.076 49 L CA 1.440 56.298 54.840 0.031 0.000 0.749 49 L CB -1.167 40.912 42.059 0.034 0.000 0.893 49 L HN 0.340 nan 8.230 nan 0.000 0.432 50 G N -0.590 108.215 108.800 0.008 0.000 2.422 50 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 50 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 50 G C 1.770 176.660 174.900 -0.017 0.000 1.146 50 G CA 0.768 45.873 45.100 0.008 0.000 0.769 50 G HN 0.467 nan 8.290 nan 0.000 0.547 51 A N 1.059 123.854 122.820 -0.041 0.000 1.902 51 A HA 0.337 4.657 4.320 -0.000 0.000 0.217 51 A C 2.605 180.057 177.584 -0.220 0.000 1.181 51 A CA 2.015 53.993 52.037 -0.099 0.000 0.623 51 A CB -0.557 18.385 19.000 -0.098 0.000 0.818 51 A HN 0.809 nan 8.150 nan 0.000 0.443 52 A N -1.499 121.166 122.820 -0.258 0.000 2.238 52 A HA 0.486 4.806 4.320 -0.000 0.000 0.208 52 A C 1.380 178.925 177.584 -0.065 0.000 1.177 52 A CA 1.075 52.907 52.037 -0.342 0.000 0.804 52 A CB -1.086 17.767 19.000 -0.244 0.000 0.823 52 A HN 2.013 nan 8.150 nan 0.000 0.482 53 A N -1.328 121.468 122.820 -0.040 0.000 2.745 53 A HA -0.167 4.153 4.320 -0.000 0.000 0.296 53 A C 0.642 178.233 177.584 0.012 0.000 1.500 53 A CA 1.227 53.265 52.037 0.003 0.000 0.766 53 A CB -2.230 16.785 19.000 0.024 0.000 1.030 53 A HN 0.666 nan 8.150 nan 0.000 0.489 54 L N -1.218 120.007 121.223 0.003 0.000 2.818 54 L HA 0.456 4.796 4.340 -0.000 0.000 0.243 54 L C 1.792 178.653 176.870 -0.016 0.000 1.185 54 L CA 0.519 55.358 54.840 -0.002 0.000 0.988 54 L CB -0.229 41.831 42.059 0.001 0.000 1.292 54 L HN 1.338 nan 8.230 nan 0.000 0.519 55 G N 1.555 110.350 108.800 -0.009 0.000 2.779 55 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.284 55 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.284 55 G C -0.416 174.479 174.900 -0.008 0.000 1.326 55 G CA 0.281 45.375 45.100 -0.011 0.000 0.983 55 G HN 0.509 nan 8.290 nan 0.000 0.555 56 D N -1.696 118.690 120.400 -0.024 0.000 2.713 56 D HA 0.474 5.114 4.640 -0.000 0.000 0.306 56 D C 1.001 177.275 176.300 -0.043 0.000 1.299 56 D CA -0.066 53.924 54.000 -0.016 0.000 0.823 56 D CB 0.231 41.029 40.800 -0.003 0.000 1.353 56 D HN 0.857 nan 8.370 nan 0.000 0.447 57 I N 0.267 120.830 120.570 -0.012 0.000 2.335 57 I HA -0.082 4.088 4.170 -0.000 0.000 0.251 57 I C 1.981 178.066 176.117 -0.052 0.000 1.129 57 I CA 1.964 63.272 61.300 0.014 0.000 1.402 57 I CB -0.301 37.723 38.000 0.040 0.000 1.069 57 I HN 0.623 nan 8.210 nan 0.000 0.424 58 G N 0.159 108.922 108.800 -0.062 0.000 2.418 58 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.217 58 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.217 58 G C 1.593 176.426 174.900 -0.112 0.000 1.158 58 G CA 0.504 45.560 45.100 -0.072 0.000 0.771 58 G HN 0.315 nan 8.290 nan 0.000 0.545 59 K N -0.585 119.744 120.400 -0.118 0.000 2.632 59 K HA 0.224 4.544 4.320 -0.000 0.000 0.196 59 K C 1.134 177.594 176.600 -0.233 0.000 1.023 59 K CA 0.127 56.335 56.287 -0.131 0.000 1.098 59 K CB -0.001 32.444 32.500 -0.093 0.000 0.862 59 K HN 0.281 nan 8.250 nan 0.000 0.504 60 L N -1.667 119.319 121.223 -0.395 0.000 2.885 60 L HA 0.237 4.576 4.340 -0.000 0.000 0.263 60 L C -0.762 175.478 176.870 -1.051 0.000 1.033 60 L CA 0.221 54.578 54.840 -0.805 0.000 1.051 60 L CB 0.809 42.163 42.059 -1.175 0.000 1.860 60 L HN -0.055 nan 8.230 nan 0.000 0.544 61 F N 0.657 120.434 119.950 -0.289 0.000 2.809 61 F HA 0.498 5.025 4.527 -0.000 0.000 0.369 61 F C -2.441 173.159 175.800 -0.333 0.000 1.225 61 F CA -2.316 55.280 58.000 -0.673 0.000 1.201 61 F CB -0.032 38.283 39.000 -1.141 0.000 1.527 61 F HN -0.190 nan 8.300 nan 0.000 0.565 62 P HA 0.123 nan 4.420 nan 0.000 0.274 62 P C 0.753 178.086 177.300 0.055 0.000 1.231 62 P CA -0.144 62.989 63.100 0.055 0.000 0.790 62 P CB 1.206 32.947 31.700 0.068 0.000 0.951 63 D N 0.667 121.031 120.400 -0.061 0.000 2.158 63 D HA -0.132 4.508 4.640 -0.000 0.000 0.197 63 D C 1.485 177.598 176.300 -0.313 0.000 0.995 63 D CA 1.635 55.496 54.000 -0.232 0.000 0.846 63 D CB -0.203 40.516 40.800 -0.136 0.000 0.941 63 D HN 0.379 nan 8.370 nan 0.000 0.456 64 T N 0.831 115.320 114.554 -0.107 0.000 2.622 64 T HA -0.153 4.197 4.350 -0.000 0.000 0.266 64 T C 0.772 175.459 174.700 -0.023 0.000 1.047 64 T CA 0.611 62.677 62.100 -0.056 0.000 1.159 64 T CB -0.364 68.500 68.868 -0.008 0.000 0.863 64 T HN 0.110 nan 8.240 nan 0.000 0.422 65 D N 2.111 122.548 120.400 0.063 0.000 2.581 65 D HA -0.021 4.619 4.640 -0.000 0.000 0.238 65 D C -1.881 174.486 176.300 0.113 0.000 1.145 65 D CA -0.944 53.102 54.000 0.077 0.000 0.866 65 D CB 1.281 42.164 40.800 0.138 0.000 1.151 65 D HN 0.160 nan 8.370 nan 0.000 0.500 66 P HA 0.073 nan 4.420 nan 0.000 0.249 66 P C 0.565 177.868 177.300 0.005 0.000 1.229 66 P CA 0.157 63.331 63.100 0.124 0.000 0.788 66 P CB 0.351 32.085 31.700 0.057 0.000 1.072 67 A N -0.984 121.732 122.820 -0.174 0.000 2.067 67 A HA -0.027 4.292 4.320 -0.000 0.000 0.217 67 A C 1.158 178.542 177.584 -0.333 0.000 1.156 67 A CA 0.891 52.723 52.037 -0.342 0.000 0.683 67 A CB -1.257 17.404 19.000 -0.565 0.000 0.808 67 A HN 0.099 nan 8.150 nan 0.000 0.455 68 F N 0.237 120.280 119.950 0.155 0.000 2.660 68 F HA 0.271 4.797 4.527 -0.000 0.000 0.302 68 F C 0.902 176.603 175.800 -0.165 0.000 1.103 68 F CA -0.457 57.607 58.000 0.106 0.000 1.340 68 F CB 0.088 39.228 39.000 0.233 0.000 1.048 68 F HN -0.083 nan 8.300 nan 0.000 0.551 69 K N 0.811 121.083 120.400 -0.213 0.000 2.383 69 K HA 0.261 4.581 4.320 -0.000 0.000 0.286 69 K C 1.165 177.624 176.600 -0.235 0.000 1.051 69 K CA 0.730 56.706 56.287 -0.519 0.000 0.974 69 K CB 0.377 32.713 32.500 -0.274 0.000 0.968 69 K HN 0.470 nan 8.250 nan 0.000 0.475 70 G N 2.522 111.189 108.800 -0.222 0.000 2.166 70 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 70 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 70 G C 0.265 175.120 174.900 -0.075 0.000 0.986 70 G CA 0.440 45.471 45.100 -0.115 0.000 0.683 70 G HN 0.849 nan 8.290 nan 0.000 0.527 71 A N -0.024 122.765 122.820 -0.052 0.000 2.498 71 A HA 0.435 4.754 4.320 -0.000 0.000 0.239 71 A C 0.621 178.182 177.584 -0.040 0.000 1.068 71 A CA 0.624 52.654 52.037 -0.012 0.000 0.766 71 A CB 0.315 19.357 19.000 0.071 0.000 1.003 71 A HN 0.486 nan 8.150 nan 0.000 0.497 72 D N 2.316 122.683 120.400 -0.056 0.000 2.363 72 D HA 0.131 4.771 4.640 -0.000 0.000 0.263 72 D C 1.142 177.387 176.300 -0.091 0.000 1.258 72 D CA 0.517 54.468 54.000 -0.082 0.000 0.907 72 D CB 0.517 41.261 40.800 -0.093 0.000 1.107 72 D HN 0.363 nan 8.370 nan 0.000 0.495 73 S N 3.711 119.367 115.700 -0.074 0.000 2.420 73 S HA -0.183 4.286 4.470 -0.000 0.000 0.237 73 S C 1.812 176.362 174.600 -0.082 0.000 1.023 73 S CA 0.835 59.008 58.200 -0.044 0.000 0.991 73 S CB 0.056 63.254 63.200 -0.003 0.000 0.792 73 S HN 0.552 nan 8.310 nan 0.000 0.488 74 R N 0.836 121.271 120.500 -0.109 0.000 2.096 74 R HA -0.066 4.274 4.340 -0.000 0.000 0.235 74 R C 2.266 178.515 176.300 -0.085 0.000 1.127 74 R CA 1.244 57.279 56.100 -0.108 0.000 0.968 74 R CB -0.193 30.008 30.300 -0.165 0.000 0.861 74 R HN 0.519 nan 8.270 nan 0.000 0.440 75 E N 0.612 120.753 120.200 -0.099 0.000 2.072 75 E HA -0.142 4.208 4.350 -0.000 0.000 0.191 75 E C 2.048 178.569 176.600 -0.130 0.000 0.985 75 E CA 0.935 57.286 56.400 -0.081 0.000 0.801 75 E CB -0.028 29.630 29.700 -0.069 0.000 0.750 75 E HN 0.260 nan 8.360 nan 0.000 0.452 76 L N 0.574 121.630 121.223 -0.277 0.000 2.042 76 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 76 L C 2.596 179.372 176.870 -0.157 0.000 1.076 76 L CA 0.568 55.084 54.840 -0.540 0.000 0.749 76 L CB -0.526 41.088 42.059 -0.743 0.000 0.893 76 L HN 0.220 nan 8.230 nan 0.000 0.432 77 L N 0.202 121.390 121.223 -0.059 0.000 1.989 77 L HA -0.212 4.128 4.340 -0.000 0.000 0.211 77 L C 2.767 179.710 176.870 0.122 0.000 1.071 77 L CA 1.782 56.646 54.840 0.040 0.000 0.749 77 L CB -0.569 41.491 42.059 0.002 0.000 0.890 77 L HN 0.076 nan 8.230 nan 0.000 0.431 78 R N -0.683 119.872 120.500 0.093 0.000 2.091 78 R HA -0.219 4.120 4.340 -0.000 0.000 0.238 78 R C 2.228 178.652 176.300 0.207 0.000 1.136 78 R CA 1.539 57.739 56.100 0.165 0.000 0.959 78 R CB -0.351 30.008 30.300 0.098 0.000 0.856 78 R HN 0.478 nan 8.270 nan 0.000 0.437 79 E N 0.839 121.138 120.200 0.165 0.000 2.072 79 E HA -0.113 4.236 4.350 -0.000 0.000 0.191 79 E C 1.766 178.524 176.600 0.262 0.000 0.985 79 E CA 1.539 58.067 56.400 0.213 0.000 0.801 79 E CB -0.130 29.724 29.700 0.257 0.000 0.750 79 E HN 0.301 nan 8.360 nan 0.000 0.452 80 A N 0.861 123.872 122.820 0.319 0.000 1.933 80 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 80 A C 2.229 179.971 177.584 0.264 0.000 1.175 80 A CA 1.291 53.494 52.037 0.277 0.000 0.628 80 A CB -1.365 17.809 19.000 0.290 0.000 0.814 80 A HN 0.698 nan 8.150 nan 0.000 0.444 81 W N 0.584 121.932 121.300 0.079 0.000 2.402 81 W HA -0.146 4.514 4.660 -0.000 0.000 0.286 81 W C 2.234 178.792 176.519 0.066 0.000 1.221 81 W CA 1.255 58.637 57.345 0.062 0.000 1.257 81 W CB -0.111 29.377 29.460 0.047 0.000 1.120 81 W HN 0.324 nan 8.180 nan 0.000 0.551 82 R N 0.081 120.589 120.500 0.013 0.000 2.073 82 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 82 R C 2.391 178.619 176.300 -0.120 0.000 1.134 82 R CA 1.757 57.802 56.100 -0.093 0.000 0.952 82 R CB -0.377 29.934 30.300 0.018 0.000 0.850 82 R HN 0.131 nan 8.270 nan 0.000 0.433 83 R N 0.052 120.530 120.500 -0.037 0.000 2.148 83 R HA -0.050 4.290 4.340 -0.000 0.000 0.227 83 R C 2.172 178.439 176.300 -0.055 0.000 1.103 83 R CA 1.055 57.136 56.100 -0.033 0.000 0.983 83 R CB -0.199 30.102 30.300 0.002 0.000 0.874 83 R HN 0.261 nan 8.270 nan 0.000 0.451 84 I N 0.764 121.278 120.570 -0.093 0.000 2.286 84 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 84 I C 2.409 178.421 176.117 -0.175 0.000 1.104 84 I CA 1.190 62.446 61.300 -0.073 0.000 1.397 84 I CB -0.199 37.769 38.000 -0.053 0.000 1.072 84 I HN 0.159 nan 8.210 nan 0.000 0.417 85 Q N 0.686 120.196 119.800 -0.484 0.000 2.124 85 Q HA -0.163 4.176 4.340 -0.000 0.000 0.202 85 Q C 2.460 178.325 176.000 -0.226 0.000 0.977 85 Q CA 1.573 57.113 55.803 -0.440 0.000 0.850 85 Q CB -0.270 28.108 28.738 -0.601 0.000 0.901 85 Q HN 0.564 nan 8.270 nan 0.000 0.429 86 A N 1.482 124.199 122.820 -0.171 0.000 2.024 86 A HA -0.176 4.143 4.320 -0.000 0.000 0.220 86 A C 1.755 179.278 177.584 -0.101 0.000 1.164 86 A CA 1.261 53.233 52.037 -0.109 0.000 0.643 86 A CB -0.179 18.776 19.000 -0.074 0.000 0.806 86 A HN 0.146 nan 8.150 nan 0.000 0.451 87 K N -1.663 118.679 120.400 -0.097 0.000 2.417 87 K HA 0.245 4.565 4.320 -0.000 0.000 0.196 87 K C 0.960 177.373 176.600 -0.311 0.000 1.023 87 K CA 0.461 56.672 56.287 -0.127 0.000 1.122 87 K CB 0.023 32.523 32.500 -0.000 0.000 0.850 87 K HN 0.632 nan 8.250 nan 0.000 0.521 88 G N 0.584 109.219 108.800 -0.276 0.000 2.176 88 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.232 88 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.232 88 G C -0.385 174.317 174.900 -0.330 0.000 0.986 88 G CA -0.362 44.544 45.100 -0.324 0.000 0.643 88 G HN 0.200 nan 8.290 nan 0.000 0.522 89 Y N 1.887 122.125 120.300 -0.103 0.000 2.310 89 Y HA 0.595 5.145 4.550 -0.000 0.000 0.326 89 Y C 1.163 177.025 175.900 -0.062 0.000 1.151 89 Y CA 0.164 58.230 58.100 -0.057 0.000 1.195 89 Y CB 1.575 40.016 38.460 -0.032 0.000 1.210 89 Y HN 0.292 nan 8.280 nan 0.000 0.483 90 T N 0.146 114.849 114.554 0.249 0.000 2.940 90 T HA 0.592 4.942 4.350 -0.000 0.000 0.288 90 T C -0.949 174.002 174.700 0.418 0.000 1.045 90 T CA -1.024 61.261 62.100 0.307 0.000 1.018 90 T CB 1.500 70.490 68.868 0.204 0.000 1.151 90 T HN 0.451 nan 8.240 nan 0.000 0.529 91 L N 1.617 123.116 121.223 0.460 0.000 2.349 91 L HA 0.600 4.940 4.340 -0.000 0.000 0.275 91 L C 1.109 178.075 176.870 0.160 0.000 1.115 91 L CA 0.511 55.514 54.840 0.272 0.000 0.820 91 L CB 0.651 42.746 42.059 0.059 0.000 1.135 91 L HN 0.985 nan 8.230 nan 0.000 0.445 92 G N 3.878 112.747 108.800 0.116 0.000 2.695 92 G HA2 0.069 4.029 3.960 -0.000 0.000 0.219 92 G HA3 0.069 4.029 3.960 -0.000 0.000 0.219 92 G C 0.031 174.962 174.900 0.051 0.000 1.295 92 G CA 0.530 45.679 45.100 0.083 0.000 0.882 92 G HN 0.754 nan 8.290 nan 0.000 0.570 93 N N -1.417 117.300 118.700 0.029 0.000 2.961 93 N HA 0.394 5.134 4.740 -0.000 0.000 0.245 93 N C -1.359 174.144 175.510 -0.011 0.000 1.404 93 N CA -0.115 52.938 53.050 0.005 0.000 0.880 93 N CB 2.097 40.593 38.487 0.014 0.000 1.461 93 N HN 0.746 nan 8.380 nan 0.000 0.510 94 V N -2.498 117.400 119.914 -0.027 0.000 2.962 94 V HA 0.790 4.909 4.120 -0.000 0.000 0.313 94 V C -1.383 174.700 176.094 -0.018 0.000 1.099 94 V CA -0.617 61.664 62.300 -0.031 0.000 0.971 94 V CB 1.733 33.516 31.823 -0.065 0.000 1.028 94 V HN 0.880 nan 8.190 nan 0.000 0.430 95 D N 1.297 121.692 120.400 -0.009 0.000 2.964 95 D HA 0.720 5.360 4.640 -0.000 0.000 0.234 95 D C -1.453 174.846 176.300 -0.002 0.000 1.223 95 D CA -0.147 53.852 54.000 -0.002 0.000 0.889 95 D CB 2.313 43.120 40.800 0.011 0.000 1.609 95 D HN 0.654 nan 8.370 nan 0.000 0.523 96 V N 2.444 122.354 119.914 -0.007 0.000 2.789 96 V HA 0.642 4.762 4.120 -0.000 0.000 0.311 96 V C -0.314 175.776 176.094 -0.006 0.000 1.073 96 V CA -0.620 61.672 62.300 -0.013 0.000 0.921 96 V CB 2.306 34.114 31.823 -0.026 0.000 1.009 96 V HN 0.680 nan 8.190 nan 0.000 0.426 97 T N 5.435 119.986 114.554 -0.004 0.000 2.864 97 T HA 0.601 4.951 4.350 -0.000 0.000 0.299 97 T C -0.391 174.299 174.700 -0.017 0.000 1.011 97 T CA -0.130 61.971 62.100 0.002 0.000 0.975 97 T CB 0.777 69.663 68.868 0.030 0.000 0.962 97 T HN 0.376 nan 8.240 nan 0.000 0.448 98 I N 3.972 124.526 120.570 -0.026 0.000 2.365 98 I HA 0.431 4.601 4.170 -0.000 0.000 0.291 98 I C -0.238 175.855 176.117 -0.041 0.000 1.004 98 I CA -0.624 60.648 61.300 -0.046 0.000 1.311 98 I CB 1.017 38.990 38.000 -0.044 0.000 1.401 98 I HN 0.491 nan 8.210 nan 0.000 0.491 99 I N 6.457 126.991 120.570 -0.059 0.000 2.382 99 I HA 0.718 4.887 4.170 -0.000 0.000 0.286 99 I C -0.177 175.892 176.117 -0.081 0.000 1.002 99 I CA -0.169 61.094 61.300 -0.060 0.000 1.135 99 I CB 1.450 39.419 38.000 -0.053 0.000 1.288 99 I HN 0.661 nan 8.210 nan 0.000 0.448 100 A N 4.363 127.148 122.820 -0.058 0.000 2.582 100 A HA 0.442 4.762 4.320 -0.000 0.000 0.297 100 A C -0.155 177.422 177.584 -0.011 0.000 1.059 100 A CA -0.500 51.516 52.037 -0.034 0.000 0.705 100 A CB 1.805 20.787 19.000 -0.029 0.000 1.279 100 A HN 0.548 nan 8.150 nan 0.000 0.404 101 Q N 0.543 120.357 119.800 0.023 0.000 2.245 101 Q HA 0.465 4.805 4.340 -0.000 0.000 0.201 101 Q C 0.453 176.464 176.000 0.019 0.000 0.955 101 Q CA 2.094 57.913 55.803 0.027 0.000 0.870 101 Q CB 0.190 28.961 28.738 0.054 0.000 0.945 101 Q HN 1.895 nan 8.270 nan 0.000 0.461 102 A N -0.617 122.201 122.820 -0.003 0.000 2.583 102 A HA 0.553 4.873 4.320 -0.000 0.000 0.292 102 A C -2.822 174.541 177.584 -0.369 0.000 1.045 102 A CA -1.154 50.828 52.037 -0.091 0.000 0.672 102 A CB 0.549 19.569 19.000 0.033 0.000 1.283 102 A HN 0.052 nan 8.150 nan 0.000 0.419 103 P HA 0.263 nan 4.420 nan 0.000 0.277 103 P C -0.747 176.512 177.300 -0.069 0.000 1.276 103 P CA -0.189 62.766 63.100 -0.242 0.000 0.788 103 P CB 0.435 32.013 31.700 -0.203 0.000 1.114 104 K N 0.593 121.003 120.400 0.017 0.000 2.412 104 K HA 0.111 4.430 4.320 -0.000 0.000 0.281 104 K C 1.331 177.989 176.600 0.097 0.000 1.027 104 K CA 0.062 56.372 56.287 0.038 0.000 0.989 104 K CB 0.233 32.754 32.500 0.034 0.000 0.935 104 K HN 0.360 nan 8.250 nan 0.000 0.475 105 M N 2.502 122.145 119.600 0.070 0.000 2.567 105 M HA -0.027 4.453 4.480 -0.000 0.000 0.261 105 M C 1.618 177.969 176.300 0.085 0.000 1.180 105 M CA 0.512 55.882 55.300 0.115 0.000 1.143 105 M CB -0.537 32.086 32.600 0.039 0.000 1.319 105 M HN 0.560 nan 8.290 nan 0.000 0.490 106 L N 2.267 123.498 121.223 0.013 0.000 2.081 106 L HA -0.096 4.244 4.340 -0.000 0.000 0.212 106 L C -0.814 176.003 176.870 -0.087 0.000 1.080 106 L CA 2.309 57.132 54.840 -0.028 0.000 0.754 106 L CB -1.677 40.364 42.059 -0.031 0.000 0.893 106 L HN 0.099 nan 8.230 nan 0.000 0.433 107 P HA -0.082 nan 4.420 nan 0.000 0.223 107 P C 0.693 177.770 177.300 -0.372 0.000 1.151 107 P CA 1.475 64.386 63.100 -0.316 0.000 0.787 107 P CB -0.091 31.334 31.700 -0.458 0.000 0.788 108 H N -2.095 116.956 119.070 -0.032 0.000 2.553 108 H HA 0.215 4.771 4.556 -0.000 0.000 0.265 108 H C 1.796 177.094 175.328 -0.051 0.000 0.964 108 H CA 0.009 56.035 56.048 -0.038 0.000 1.156 108 H CB -0.369 29.380 29.762 -0.022 0.000 1.411 108 H HN 0.065 nan 8.280 nan 0.000 0.558 109 I N 1.062 121.647 120.570 0.025 0.000 2.252 109 I HA -0.132 4.037 4.170 -0.000 0.000 0.245 109 I C -0.679 175.418 176.117 -0.033 0.000 1.102 109 I CA 0.721 62.022 61.300 0.001 0.000 1.385 109 I CB -0.730 37.265 38.000 -0.008 0.000 1.064 109 I HN 0.193 nan 8.210 nan 0.000 0.414 110 P HA -0.239 nan 4.420 nan 0.000 0.215 110 P C 1.513 178.738 177.300 -0.125 0.000 1.157 110 P CA 1.407 64.461 63.100 -0.077 0.000 0.874 110 P CB 0.021 31.674 31.700 -0.077 0.000 0.790 111 Q N -0.938 118.768 119.800 -0.156 0.000 2.119 111 Q HA -0.081 4.259 4.340 -0.000 0.000 0.201 111 Q C 2.089 177.862 176.000 -0.379 0.000 0.972 111 Q CA 1.665 57.271 55.803 -0.329 0.000 0.847 111 Q CB -0.926 27.626 28.738 -0.310 0.000 0.903 111 Q HN 0.179 nan 8.270 nan 0.000 0.433 112 M N -0.608 118.915 119.600 -0.128 0.000 2.117 112 M HA -0.186 4.294 4.480 -0.000 0.000 0.262 112 M C 2.109 178.406 176.300 -0.006 0.000 1.065 112 M CA 1.743 57.045 55.300 0.004 0.000 1.114 112 M CB -0.187 32.433 32.600 0.034 0.000 1.361 112 M HN 0.138 nan 8.290 nan 0.000 0.408 113 R N -0.427 120.044 120.500 -0.049 0.000 2.075 113 R HA -0.084 4.255 4.340 -0.000 0.000 0.232 113 R C 2.158 178.431 176.300 -0.044 0.000 1.126 113 R CA 1.228 57.305 56.100 -0.037 0.000 0.963 113 R CB -0.703 29.573 30.300 -0.040 0.000 0.858 113 R HN 0.223 nan 8.270 nan 0.000 0.435 114 V N 0.864 120.713 119.914 -0.108 0.000 2.287 114 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 114 V C 2.077 178.171 176.094 -0.000 0.000 1.053 114 V CA 1.792 64.026 62.300 -0.110 0.000 1.027 114 V CB -0.550 31.137 31.823 -0.227 0.000 0.646 114 V HN 0.136 nan 8.190 nan 0.000 0.447 115 F N -0.240 119.693 119.950 -0.028 0.000 2.102 115 F HA -0.106 4.421 4.527 -0.000 0.000 0.298 115 F C 2.185 177.954 175.800 -0.052 0.000 1.105 115 F CA 1.126 59.105 58.000 -0.035 0.000 1.239 115 F CB -0.916 38.064 39.000 -0.034 0.000 0.991 115 F HN 0.095 nan 8.300 nan 0.000 0.474 116 I N -0.413 120.239 120.570 0.136 0.000 2.252 116 I HA -0.243 3.926 4.170 -0.000 0.000 0.245 116 I C 2.576 178.667 176.117 -0.043 0.000 1.102 116 I CA 1.131 62.440 61.300 0.015 0.000 1.385 116 I CB -0.743 37.247 38.000 -0.017 0.000 1.064 116 I HN 0.046 nan 8.210 nan 0.000 0.414 117 A N 0.390 123.194 122.820 -0.027 0.000 1.940 117 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 117 A C 2.221 179.777 177.584 -0.046 0.000 1.176 117 A CA 1.803 53.810 52.037 -0.051 0.000 0.631 117 A CB -0.564 18.420 19.000 -0.026 0.000 0.814 117 A HN 0.449 nan 8.150 nan 0.000 0.446 118 E N -0.209 119.994 120.200 0.005 0.000 2.028 118 E HA -0.172 4.177 4.350 -0.000 0.000 0.191 118 E C 1.359 177.963 176.600 0.007 0.000 0.988 118 E CA 1.135 57.548 56.400 0.022 0.000 0.799 118 E CB -0.226 29.519 29.700 0.076 0.000 0.755 118 E HN 0.508 nan 8.360 nan 0.000 0.447 119 D N 0.254 120.652 120.400 -0.004 0.000 2.311 119 D HA -0.115 4.525 4.640 -0.000 0.000 0.212 119 D C 1.430 177.675 176.300 -0.092 0.000 0.972 119 D CA 0.904 54.892 54.000 -0.020 0.000 0.887 119 D CB 0.113 40.893 40.800 -0.033 0.000 0.915 119 D HN 0.199 nan 8.370 nan 0.000 0.497 120 L N -1.144 119.947 121.223 -0.220 0.000 2.766 120 L HA 0.258 4.597 4.340 -0.000 0.000 0.242 120 L C 1.246 177.988 176.870 -0.213 0.000 1.136 120 L CA -0.012 54.487 54.840 -0.569 0.000 0.933 120 L CB 0.352 41.962 42.059 -0.749 0.000 1.241 120 L HN -0.011 nan 8.230 nan 0.000 0.522 121 G N 1.524 110.301 108.800 -0.037 0.000 2.296 121 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.282 121 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.282 121 G C 0.350 175.224 174.900 -0.043 0.000 1.014 121 G CA 0.536 45.649 45.100 0.022 0.000 0.812 121 G HN 0.529 nan 8.290 nan 0.000 0.508 122 C N -1.718 117.519 119.300 -0.104 0.000 2.531 122 C HA 0.861 5.321 4.460 -0.000 0.000 0.369 122 C C 0.885 175.771 174.990 -0.172 0.000 1.258 122 C CA -1.871 57.061 59.018 -0.143 0.000 1.876 122 C CB 0.919 28.611 27.740 -0.081 0.000 2.256 122 C HN 0.464 nan 8.230 nan 0.000 0.510 123 H N 0.532 119.602 119.070 -0.000 0.000 2.790 123 H HA 0.065 4.621 4.556 -0.000 0.000 0.358 123 H C 0.941 176.258 175.328 -0.019 0.000 1.103 123 H CA 0.427 56.472 56.048 -0.005 0.000 1.426 123 H CB 0.592 30.355 29.762 0.001 0.000 1.424 123 H HN 0.766 nan 8.280 nan 0.000 0.599 124 M N 1.268 120.927 119.600 0.098 0.000 2.279 124 M HA -0.159 4.321 4.480 -0.000 0.000 0.264 124 M C 0.635 176.955 176.300 0.035 0.000 1.062 124 M CA 1.344 56.666 55.300 0.037 0.000 1.099 124 M CB 0.054 32.664 32.600 0.017 0.000 1.394 124 M HN 0.498 nan 8.290 nan 0.000 0.426 125 D N 0.311 120.745 120.400 0.057 0.000 2.378 125 D HA -0.101 4.539 4.640 -0.000 0.000 0.222 125 D C 0.705 177.020 176.300 0.025 0.000 0.980 125 D CA 0.857 54.871 54.000 0.024 0.000 0.907 125 D CB -0.260 40.538 40.800 -0.003 0.000 0.899 125 D HN 0.397 nan 8.370 nan 0.000 0.527 126 D N -0.217 120.210 120.400 0.044 0.000 2.349 126 D HA 0.051 4.691 4.640 -0.000 0.000 0.214 126 D C -0.012 176.285 176.300 -0.005 0.000 1.063 126 D CA 0.137 54.153 54.000 0.027 0.000 0.847 126 D CB 1.155 41.985 40.800 0.049 0.000 0.933 126 D HN -0.009 nan 8.370 nan 0.000 0.513 127 V N 1.068 120.976 119.914 -0.009 0.000 2.487 127 V HA 0.378 4.498 4.120 -0.000 0.000 0.298 127 V C -0.420 175.663 176.094 -0.018 0.000 1.028 127 V CA -0.957 61.328 62.300 -0.025 0.000 0.860 127 V CB 2.095 33.897 31.823 -0.036 0.000 0.991 127 V HN -0.094 nan 8.190 nan 0.000 0.427 128 N N 2.833 121.523 118.700 -0.017 0.000 2.225 128 N HA 0.787 5.527 4.740 -0.000 0.000 0.298 128 N C -1.609 173.893 175.510 -0.014 0.000 1.076 128 N CA -0.356 52.687 53.050 -0.013 0.000 0.792 128 N CB 2.267 40.749 38.487 -0.007 0.000 1.498 128 N HN 0.402 nan 8.380 nan 0.000 0.474 129 V N 2.462 122.368 119.914 -0.013 0.000 2.760 129 V HA 0.589 4.709 4.120 -0.000 0.000 0.309 129 V C -0.636 175.453 176.094 -0.009 0.000 1.077 129 V CA -0.750 61.543 62.300 -0.012 0.000 0.910 129 V CB 1.778 33.594 31.823 -0.011 0.000 1.008 129 V HN 0.830 nan 8.190 nan 0.000 0.424 130 K N 2.892 123.288 120.400 -0.007 0.000 2.495 130 K HA 0.990 5.309 4.320 -0.000 0.000 0.268 130 K C -1.171 175.425 176.600 -0.007 0.000 1.008 130 K CA -0.868 55.416 56.287 -0.006 0.000 0.882 130 K CB 2.802 35.300 32.500 -0.003 0.000 1.443 130 K HN 0.848 nan 8.250 nan 0.000 0.447 131 A N 0.375 123.191 122.820 -0.006 0.000 2.454 131 A HA 0.741 5.061 4.320 -0.000 0.000 0.302 131 A C -1.212 176.367 177.584 -0.008 0.000 1.079 131 A CA -0.640 51.392 52.037 -0.009 0.000 0.731 131 A CB 2.196 21.192 19.000 -0.007 0.000 1.299 131 A HN 0.711 nan 8.150 nan 0.000 0.413 132 T N -0.003 114.544 114.554 -0.011 0.000 2.889 132 T HA 0.672 5.022 4.350 -0.000 0.000 0.315 132 T C -0.123 174.566 174.700 -0.018 0.000 1.291 132 T CA 0.313 62.407 62.100 -0.010 0.000 1.028 132 T CB 1.371 70.236 68.868 -0.005 0.000 1.235 132 T HN 1.536 nan 8.240 nan 0.000 0.491 133 T N -0.225 114.320 114.554 -0.016 0.000 2.912 133 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 133 T C 1.048 175.732 174.700 -0.027 0.000 0.989 133 T CA 0.017 62.104 62.100 -0.021 0.000 0.995 133 T CB 0.984 69.846 68.868 -0.011 0.000 1.077 133 T HN 0.725 nan 8.240 nan 0.000 0.531 134 T N -1.477 113.053 114.554 -0.039 0.000 3.251 134 T HA 0.239 4.589 4.350 -0.000 0.000 0.259 134 T C 0.026 174.712 174.700 -0.023 0.000 0.998 134 T CA -0.600 61.476 62.100 -0.039 0.000 0.905 134 T CB -0.607 68.217 68.868 -0.073 0.000 1.067 134 T HN 0.745 nan 8.240 nan 0.000 0.569 135 E N 1.931 122.123 120.200 -0.013 0.000 2.269 135 E HA -0.217 4.133 4.350 -0.000 0.000 0.223 135 E C 0.247 176.847 176.600 -0.000 0.000 1.244 135 E CA 0.640 57.038 56.400 -0.004 0.000 0.713 135 E CB -1.328 28.370 29.700 -0.003 0.000 1.178 135 E HN 0.599 nan 8.360 nan 0.000 0.370 136 K N -3.156 117.245 120.400 0.001 0.000 3.553 136 K HA -0.195 4.125 4.320 -0.000 0.000 0.303 136 K C 0.545 177.150 176.600 0.009 0.000 1.327 136 K CA 1.083 57.377 56.287 0.011 0.000 0.983 136 K CB -1.807 30.702 32.500 0.016 0.000 1.275 136 K HN 0.407 nan 8.250 nan 0.000 0.453 137 L N 0.822 122.042 121.223 -0.005 0.000 2.357 137 L HA 0.552 4.892 4.340 -0.000 0.000 0.273 137 L C 1.376 178.232 176.870 -0.022 0.000 1.080 137 L CA 0.511 55.348 54.840 -0.004 0.000 0.803 137 L CB 1.291 43.347 42.059 -0.005 0.000 1.174 137 L HN 0.427 nan 8.230 nan 0.000 0.443 138 G N 1.783 110.588 108.800 0.009 0.000 2.796 138 G HA2 -0.341 3.618 3.960 -0.000 0.000 0.226 138 G HA3 -0.341 3.618 3.960 -0.000 0.000 0.226 138 G C 0.116 175.038 174.900 0.037 0.000 1.381 138 G CA 0.325 45.437 45.100 0.019 0.000 0.867 138 G HN 0.853 nan 8.290 nan 0.000 0.552 139 F N -0.518 119.465 119.950 0.056 0.000 2.216 139 F HA 0.006 4.532 4.527 -0.000 0.000 0.300 139 F C 2.644 178.489 175.800 0.076 0.000 1.085 139 F CA 2.323 60.360 58.000 0.062 0.000 1.326 139 F CB -1.174 37.857 39.000 0.052 0.000 1.027 139 F HN 0.771 nan 8.300 nan 0.000 0.497 140 T N -2.144 112.103 114.554 -0.511 0.000 2.851 140 T HA 0.106 4.456 4.350 -0.000 0.000 0.262 140 T C 2.246 176.913 174.700 -0.055 0.000 1.043 140 T CA 0.805 62.736 62.100 -0.282 0.000 1.140 140 T CB -1.339 67.284 68.868 -0.409 0.000 0.872 140 T HN 0.388 nan 8.240 nan 0.000 0.446 141 G N 1.319 110.077 108.800 -0.071 0.000 2.432 141 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 141 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 141 G C 1.771 176.699 174.900 0.046 0.000 1.135 141 G CA -0.014 45.083 45.100 -0.005 0.000 0.767 141 G HN 0.487 nan 8.290 nan 0.000 0.550 142 R N -0.020 120.526 120.500 0.076 0.000 2.310 142 R HA 0.211 4.551 4.340 -0.000 0.000 0.202 142 R C 1.565 177.952 176.300 0.144 0.000 0.933 142 R CA 0.407 56.568 56.100 0.102 0.000 1.054 142 R CB 0.117 30.487 30.300 0.116 0.000 0.985 142 R HN 0.345 nan 8.270 nan 0.000 0.489 143 G N 1.654 110.570 108.800 0.192 0.000 2.176 143 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.252 143 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.252 143 G C 0.365 175.549 174.900 0.473 0.000 1.024 143 G CA 0.421 45.697 45.100 0.294 0.000 0.755 143 G HN 0.468 nan 8.290 nan 0.000 0.507 144 E N -0.770 119.689 120.200 0.431 0.000 2.400 144 E HA 0.414 4.764 4.350 -0.000 0.000 0.195 144 E C 1.421 178.235 176.600 0.357 0.000 1.012 144 E CA 0.537 57.181 56.400 0.408 0.000 0.875 144 E CB 0.612 30.493 29.700 0.302 0.000 0.859 144 E HN 0.852 nan 8.360 nan 0.000 0.498 145 G N 0.365 109.309 108.800 0.239 0.000 2.495 145 G HA2 0.534 4.493 3.960 -0.000 0.000 0.294 145 G HA3 0.534 4.493 3.960 -0.000 0.000 0.294 145 G C -1.716 173.037 174.900 -0.245 0.000 1.397 145 G CA -0.874 44.131 45.100 -0.157 0.000 0.790 145 G HN -0.019 nan 8.290 nan 0.000 0.486 146 I N 0.357 120.761 120.570 -0.278 0.000 2.608 146 I HA 0.667 4.837 4.170 -0.000 0.000 0.295 146 I C 0.221 176.288 176.117 -0.084 0.000 1.049 146 I CA -0.984 60.205 61.300 -0.186 0.000 1.063 146 I CB 2.236 40.086 38.000 -0.249 0.000 1.248 146 I HN 0.775 nan 8.210 nan 0.000 0.424 147 A N 4.592 127.346 122.820 -0.111 0.000 2.356 147 A HA 0.869 5.189 4.320 -0.000 0.000 0.323 147 A C -1.215 176.229 177.584 -0.234 0.000 1.119 147 A CA -0.386 51.531 52.037 -0.200 0.000 0.790 147 A CB 1.508 20.435 19.000 -0.122 0.000 1.273 147 A HN 0.775 nan 8.150 nan 0.000 0.452 148 C N 0.428 119.510 119.300 -0.363 0.000 2.783 148 C HA 0.706 5.165 4.460 -0.000 0.000 0.312 148 C C -0.186 174.660 174.990 -0.241 0.000 1.182 148 C CA -0.550 58.333 59.018 -0.226 0.000 1.432 148 C CB 1.494 29.136 27.740 -0.163 0.000 1.933 148 C HN 0.962 nan 8.230 nan 0.000 0.473 149 E N 0.653 120.817 120.200 -0.059 0.000 2.299 149 E HA 0.802 5.152 4.350 -0.000 0.000 0.265 149 E C -0.864 175.714 176.600 -0.037 0.000 0.911 149 E CA -0.405 56.006 56.400 0.017 0.000 0.789 149 E CB 2.332 32.148 29.700 0.192 0.000 1.246 149 E HN 0.850 nan 8.360 nan 0.000 0.427 150 A N 1.092 123.850 122.820 -0.104 0.000 2.574 150 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 150 A C -1.104 176.448 177.584 -0.054 0.000 1.062 150 A CA -0.692 51.306 52.037 -0.065 0.000 0.686 150 A CB 1.228 20.186 19.000 -0.069 0.000 1.285 150 A HN 0.348 nan 8.150 nan 0.000 0.403 151 V N -1.456 118.470 119.914 0.021 0.000 2.864 151 V HA 1.024 5.144 4.120 -0.000 0.000 0.314 151 V C -0.022 176.087 176.094 0.024 0.000 1.073 151 V CA -0.355 61.980 62.300 0.058 0.000 0.956 151 V CB 1.327 33.211 31.823 0.101 0.000 1.023 151 V HN 2.264 nan 8.190 nan 0.000 0.435 152 A N 3.271 126.107 122.820 0.028 0.000 2.486 152 A HA 0.861 5.181 4.320 -0.000 0.000 0.300 152 A C -1.480 176.118 177.584 0.022 0.000 1.048 152 A CA -0.596 51.449 52.037 0.013 0.000 0.696 152 A CB 1.771 20.773 19.000 0.003 0.000 1.278 152 A HN 1.230 nan 8.150 nan 0.000 0.405 153 L N 2.392 123.630 121.223 0.025 0.000 2.287 153 L HA 0.654 4.993 4.340 -0.000 0.000 0.287 153 L C -0.879 176.023 176.870 0.054 0.000 1.022 153 L CA -0.182 54.679 54.840 0.035 0.000 0.814 153 L CB 1.064 43.147 42.059 0.039 0.000 1.217 153 L HN 0.674 nan 8.230 nan 0.000 0.420 154 L N 5.521 126.773 121.223 0.048 0.000 2.334 154 L HA 0.586 4.926 4.340 -0.000 0.000 0.272 154 L C -0.625 176.336 176.870 0.152 0.000 1.020 154 L CA -0.728 54.171 54.840 0.097 0.000 0.812 154 L CB 1.977 44.002 42.059 -0.056 0.000 1.264 154 L HN 0.503 nan 8.230 nan 0.000 0.439 155 I N 1.976 122.685 120.570 0.232 0.000 2.474 155 I HA 0.420 4.590 4.170 -0.000 0.000 0.294 155 I C -0.291 175.991 176.117 0.275 0.000 1.005 155 I CA -0.471 60.957 61.300 0.214 0.000 1.113 155 I CB 2.189 40.279 38.000 0.150 0.000 1.289 155 I HN 0.561 nan 8.210 nan 0.000 0.436 156 K N 0.000 120.519 120.400 0.198 0.000 2.780 156 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 156 K CA 0.000 56.312 56.287 0.042 0.000 0.838 156 K CB 0.000 32.444 32.500 -0.094 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543