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 2qj7_1_A DATA FIRST_RESID 3 DATA SEQUENCE HVAFGSEDIE NTLAKMDDGQ LDGLAFGAIQ LDGDGNILQY NAAEGDITGR DATA SEQUENCE DPKQVIGKNF FKDVAPCTDS PEFYGKFKEG VASGNLNTMF EYTFDYQMTP DATA SEQUENCE TKVKVHMKKA LSGDSYWVFV KRV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.326 175.328 -0.003 0.000 0.993 3 H CA 0.000 56.042 56.048 -0.010 0.000 1.023 3 H CB 0.000 29.761 29.762 -0.002 0.000 1.292 4 V N 1.277 121.282 119.914 0.152 0.000 2.777 4 V HA 0.771 4.890 4.120 -0.002 0.000 0.306 4 V C -1.024 175.200 176.094 0.216 0.000 1.112 4 V CA -0.295 62.078 62.300 0.120 0.000 0.917 4 V CB 1.629 33.486 31.823 0.057 0.000 1.018 4 V HN 0.985 nan 8.190 nan 0.000 0.426 5 A N 5.529 128.408 122.820 0.098 0.000 2.310 5 A HA 0.726 5.044 4.320 -0.002 0.000 0.299 5 A C -0.447 177.050 177.584 -0.144 0.000 1.147 5 A CA -0.509 51.574 52.037 0.077 0.000 0.818 5 A CB 0.507 19.518 19.000 0.019 0.000 1.096 5 A HN 1.313 nan 8.150 nan 0.000 0.495 6 F N 2.314 122.014 119.950 -0.417 0.000 2.623 6 F HA 0.337 4.862 4.527 -0.004 0.000 0.383 6 F C 1.447 176.972 175.800 -0.458 0.000 1.077 6 F CA 1.779 59.297 58.000 -0.803 0.000 1.268 6 F CB 0.336 39.017 39.000 -0.532 0.000 1.053 6 F HN 1.233 nan 8.300 nan 0.000 0.571 7 G N 3.026 111.252 108.800 -0.958 0.000 2.159 7 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.256 7 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.256 7 G C 0.298 174.981 174.900 -0.361 0.000 0.977 7 G CA 0.140 44.846 45.100 -0.656 0.000 0.652 7 G HN 0.846 nan 8.290 nan 0.000 0.531 8 S N 0.460 115.973 115.700 -0.311 0.000 2.558 8 S HA 0.450 4.919 4.470 -0.002 0.000 0.288 8 S C 1.663 176.185 174.600 -0.130 0.000 1.318 8 S CA 0.897 58.988 58.200 -0.183 0.000 1.056 8 S CB 1.192 64.296 63.200 -0.159 0.000 0.853 8 S HN 1.155 nan 8.310 nan 0.000 0.505 9 E N 1.764 121.913 120.200 -0.084 0.000 2.204 9 E HA -0.171 4.178 4.350 -0.002 0.000 0.195 9 E C 0.836 177.420 176.600 -0.026 0.000 0.990 9 E CA 1.447 57.819 56.400 -0.046 0.000 0.821 9 E CB -0.473 29.205 29.700 -0.036 0.000 0.750 9 E HN 0.841 nan 8.360 nan 0.000 0.477 10 D N -1.275 119.100 120.400 -0.042 0.000 2.593 10 D HA 0.159 4.797 4.640 -0.002 0.000 0.241 10 D C 1.205 177.471 176.300 -0.057 0.000 1.257 10 D CA -0.393 53.589 54.000 -0.030 0.000 0.828 10 D CB -0.525 40.262 40.800 -0.020 0.000 1.049 10 D HN 0.430 nan 8.370 nan 0.000 0.490 11 I N 1.345 121.851 120.570 -0.106 0.000 2.248 11 I HA -0.311 3.857 4.170 -0.002 0.000 0.248 11 I C 2.243 178.263 176.117 -0.162 0.000 1.107 11 I CA 1.711 62.890 61.300 -0.201 0.000 1.373 11 I CB 0.205 37.958 38.000 -0.413 0.000 1.055 11 I HN 0.043 nan 8.210 nan 0.000 0.418 12 E N 0.582 120.748 120.200 -0.057 0.000 2.204 12 E HA -0.249 4.099 4.350 -0.002 0.000 0.194 12 E C 1.458 178.087 176.600 0.048 0.000 0.989 12 E CA 1.284 57.703 56.400 0.031 0.000 0.824 12 E CB -0.708 29.082 29.700 0.150 0.000 0.756 12 E HN 0.526 nan 8.360 nan 0.000 0.477 13 N N 0.857 119.567 118.700 0.016 0.000 2.106 13 N HA -0.065 4.674 4.740 -0.002 0.000 0.188 13 N C 1.788 177.301 175.510 0.006 0.000 1.029 13 N CA 2.266 55.328 53.050 0.019 0.000 0.848 13 N CB -0.775 37.717 38.487 0.009 0.000 1.007 13 N HN 0.232 nan 8.380 nan 0.000 0.423 14 T N 1.152 115.691 114.554 -0.026 0.000 2.708 14 T HA -0.054 4.295 4.350 -0.002 0.000 0.266 14 T C 1.790 176.469 174.700 -0.036 0.000 1.037 14 T CA 0.772 62.852 62.100 -0.034 0.000 1.146 14 T CB -0.240 68.596 68.868 -0.053 0.000 0.865 14 T HN 0.021 nan 8.240 nan 0.000 0.435 15 L N 0.994 122.172 121.223 -0.074 0.000 2.291 15 L HA 0.229 4.567 4.340 -0.002 0.000 0.214 15 L C 2.683 179.600 176.870 0.079 0.000 1.120 15 L CA 0.791 55.584 54.840 -0.080 0.000 0.799 15 L CB -1.007 40.844 42.059 -0.347 0.000 0.925 15 L HN 0.219 nan 8.230 nan 0.000 0.446 16 A N -0.567 122.323 122.820 0.116 0.000 2.024 16 A HA -0.216 4.103 4.320 -0.002 0.000 0.220 16 A C 2.193 179.835 177.584 0.096 0.000 1.164 16 A CA 1.534 53.661 52.037 0.150 0.000 0.643 16 A CB -0.385 18.686 19.000 0.119 0.000 0.806 16 A HN 0.419 nan 8.150 nan 0.000 0.451 17 K N -1.193 119.242 120.400 0.058 0.000 2.444 17 K HA 0.243 4.562 4.320 -0.002 0.000 0.193 17 K C 0.023 176.643 176.600 0.034 0.000 1.024 17 K CA 0.022 56.331 56.287 0.038 0.000 1.077 17 K CB 0.125 32.636 32.500 0.019 0.000 0.833 17 K HN 0.481 nan 8.250 nan 0.000 0.517 18 M N 1.964 121.592 119.600 0.047 0.000 2.318 18 M HA 0.079 4.557 4.480 -0.002 0.000 0.347 18 M C -0.252 176.083 176.300 0.058 0.000 1.175 18 M CA -0.777 54.544 55.300 0.036 0.000 1.075 18 M CB 1.280 33.889 32.600 0.016 0.000 1.614 18 M HN 0.052 nan 8.290 nan 0.000 0.456 19 D N 0.738 121.161 120.400 0.039 0.000 2.511 19 D HA 0.168 4.807 4.640 -0.002 0.000 0.276 19 D C 0.197 176.525 176.300 0.046 0.000 1.220 19 D CA -0.394 53.633 54.000 0.044 0.000 1.077 19 D CB 0.468 41.284 40.800 0.028 0.000 1.126 19 D HN 0.418 nan 8.370 nan 0.000 0.583 20 D N -0.551 119.877 120.400 0.046 0.000 2.104 20 D HA -0.078 4.560 4.640 -0.002 0.000 0.194 20 D C 2.153 178.470 176.300 0.029 0.000 0.994 20 D CA 2.000 56.029 54.000 0.048 0.000 0.830 20 D CB -0.862 39.965 40.800 0.044 0.000 0.959 20 D HN 0.645 nan 8.370 nan 0.000 0.452 21 G N 0.402 109.211 108.800 0.015 0.000 2.440 21 G HA2 -0.309 3.650 3.960 -0.002 0.000 0.218 21 G HA3 -0.309 3.650 3.960 -0.002 0.000 0.218 21 G C 1.587 176.477 174.900 -0.017 0.000 1.154 21 G CA 0.749 45.849 45.100 0.000 0.000 0.767 21 G HN 0.305 nan 8.290 nan 0.000 0.552 22 Q N -0.733 119.055 119.800 -0.019 0.000 2.079 22 Q HA 0.014 4.353 4.340 -0.002 0.000 0.200 22 Q C 2.537 178.501 176.000 -0.060 0.000 0.974 22 Q CA 0.923 56.700 55.803 -0.043 0.000 0.840 22 Q CB -0.244 28.472 28.738 -0.036 0.000 0.898 22 Q HN 0.395 nan 8.270 nan 0.000 0.430 23 L N 1.161 122.368 121.223 -0.026 0.000 2.042 23 L HA -0.214 4.125 4.340 -0.002 0.000 0.210 23 L C 1.474 178.308 176.870 -0.059 0.000 1.076 23 L CA 1.754 56.574 54.840 -0.032 0.000 0.749 23 L CB -0.277 41.818 42.059 0.061 0.000 0.893 23 L HN 0.147 nan 8.230 nan 0.000 0.432 24 D N -0.777 119.608 120.400 -0.025 0.000 2.263 24 D HA -0.103 4.535 4.640 -0.002 0.000 0.208 24 D C 1.959 178.224 176.300 -0.058 0.000 0.971 24 D CA 1.268 55.254 54.000 -0.024 0.000 0.867 24 D CB -0.210 40.592 40.800 0.004 0.000 0.929 24 D HN 0.495 nan 8.370 nan 0.000 0.492 25 G N -0.203 108.549 108.800 -0.082 0.000 2.985 25 G HA2 0.094 4.053 3.960 -0.002 0.000 0.209 25 G HA3 0.094 4.053 3.960 -0.002 0.000 0.209 25 G C 0.759 175.570 174.900 -0.149 0.000 1.165 25 G CA -0.273 44.769 45.100 -0.096 0.000 0.776 25 G HN 0.171 nan 8.290 nan 0.000 0.541 26 L N 0.383 121.462 121.223 -0.241 0.000 2.483 26 L HA 0.205 4.543 4.340 -0.002 0.000 0.275 26 L C 1.968 178.621 176.870 -0.361 0.000 1.220 26 L CA -0.252 54.326 54.840 -0.438 0.000 0.833 26 L CB 0.855 42.413 42.059 -0.834 0.000 1.102 26 L HN 0.130 nan 8.230 nan 0.000 0.490 27 A N 2.798 125.435 122.820 -0.306 0.000 2.167 27 A HA 0.073 4.391 4.320 -0.002 0.000 0.214 27 A C 0.333 177.932 177.584 0.025 0.000 1.151 27 A CA 0.609 52.615 52.037 -0.053 0.000 0.735 27 A CB -0.489 18.578 19.000 0.111 0.000 0.802 27 A HN 0.574 nan 8.150 nan 0.000 0.467 28 F N -3.448 116.536 119.950 0.057 0.000 2.593 28 F HA 0.740 5.269 4.527 0.004 0.000 0.320 28 F C 0.430 176.304 175.800 0.123 0.000 1.060 28 F CA -1.580 56.480 58.000 0.101 0.000 0.940 28 F CB 0.450 39.586 39.000 0.228 0.000 1.268 28 F HN -0.016 nan 8.300 nan 0.000 0.475 29 G N 0.293 109.292 108.800 0.332 0.000 2.441 29 G HA2 0.482 4.441 3.960 -0.002 0.000 0.243 29 G HA3 0.482 4.441 3.960 -0.002 0.000 0.243 29 G C -1.126 174.025 174.900 0.418 0.000 1.281 29 G CA -0.071 45.171 45.100 0.236 0.000 0.854 29 G HN 1.171 nan 8.290 nan 0.000 0.560 30 A N 2.243 125.206 122.820 0.238 0.000 2.402 30 A HA 0.692 5.011 4.320 -0.002 0.000 0.291 30 A C -0.529 177.165 177.584 0.184 0.000 1.051 30 A CA -0.549 51.724 52.037 0.395 0.000 0.716 30 A CB 1.013 20.274 19.000 0.435 0.000 1.223 30 A HN 0.653 nan 8.150 nan 0.000 0.425 31 I N 1.432 122.082 120.570 0.133 0.000 2.509 31 I HA 0.434 4.603 4.170 -0.002 0.000 0.293 31 I C -0.053 176.047 176.117 -0.028 0.000 1.020 31 I CA -0.471 60.811 61.300 -0.030 0.000 1.088 31 I CB 2.214 40.069 38.000 -0.242 0.000 1.267 31 I HN 0.761 nan 8.210 nan 0.000 0.430 32 Q N 6.304 125.985 119.800 -0.198 0.000 2.322 32 Q HA 0.656 4.994 4.340 -0.002 0.000 0.265 32 Q C -1.759 174.059 176.000 -0.303 0.000 0.985 32 Q CA -0.647 54.824 55.803 -0.555 0.000 0.849 32 Q CB 1.842 30.027 28.738 -0.922 0.000 1.274 32 Q HN 0.606 nan 8.270 nan 0.000 0.449 33 L N 2.771 123.865 121.223 -0.215 0.000 2.342 33 L HA 0.454 4.793 4.340 -0.002 0.000 0.271 33 L C -0.108 176.830 176.870 0.114 0.000 1.008 33 L CA -1.155 53.661 54.840 -0.040 0.000 0.818 33 L CB 1.578 43.630 42.059 -0.013 0.000 1.296 33 L HN 0.782 nan 8.230 nan 0.000 0.427 34 D N 0.712 121.194 120.400 0.137 0.000 2.433 34 D HA 0.100 4.739 4.640 -0.002 0.000 0.255 34 D C 1.221 177.781 176.300 0.432 0.000 1.226 34 D CA -0.239 53.889 54.000 0.213 0.000 1.015 34 D CB 0.733 41.598 40.800 0.109 0.000 1.091 34 D HN 0.567 nan 8.370 nan 0.000 0.527 35 G N -1.086 107.955 108.800 0.401 0.000 2.470 35 G HA2 -0.203 3.755 3.960 -0.002 0.000 0.220 35 G HA3 -0.203 3.755 3.960 -0.002 0.000 0.220 35 G C 0.798 175.880 174.900 0.304 0.000 1.121 35 G CA 0.423 45.722 45.100 0.332 0.000 0.766 35 G HN 0.483 nan 8.290 nan 0.000 0.553 36 D N -0.097 120.466 120.400 0.271 0.000 2.339 36 D HA 0.191 4.829 4.640 -0.002 0.000 0.217 36 D C 1.962 178.431 176.300 0.282 0.000 1.050 36 D CA 0.787 54.932 54.000 0.242 0.000 0.856 36 D CB 0.079 40.970 40.800 0.150 0.000 0.922 36 D HN 0.347 nan 8.370 nan 0.000 0.518 37 G N 1.009 110.004 108.800 0.325 0.000 2.143 37 G HA2 -0.259 3.699 3.960 -0.002 0.000 0.249 37 G HA3 -0.259 3.699 3.960 -0.002 0.000 0.249 37 G C 0.180 175.104 174.900 0.040 0.000 0.981 37 G CA -0.391 44.819 45.100 0.183 0.000 0.665 37 G HN 0.202 nan 8.290 nan 0.000 0.528 38 N N 0.202 118.941 118.700 0.064 0.000 2.529 38 N HA 0.404 5.143 4.740 -0.002 0.000 0.278 38 N C 0.645 176.147 175.510 -0.013 0.000 1.146 38 N CA -0.149 52.912 53.050 0.018 0.000 0.980 38 N CB 0.914 39.418 38.487 0.027 0.000 1.124 38 N HN 0.299 nan 8.380 nan 0.000 0.458 39 I N 2.822 123.379 120.570 -0.022 0.000 2.436 39 I HA -0.000 4.168 4.170 -0.002 0.000 0.289 39 I C 1.476 177.581 176.117 -0.019 0.000 1.083 39 I CA -0.086 61.199 61.300 -0.026 0.000 1.372 39 I CB 0.584 38.596 38.000 0.020 0.000 1.408 39 I HN 0.363 nan 8.210 nan 0.000 0.516 40 L N 5.367 126.563 121.223 -0.045 0.000 2.221 40 L HA 0.178 4.517 4.340 -0.002 0.000 0.202 40 L C 0.621 177.481 176.870 -0.018 0.000 1.074 40 L CA 0.592 55.403 54.840 -0.048 0.000 0.795 40 L CB -0.146 41.850 42.059 -0.104 0.000 0.960 40 L HN 0.620 nan 8.230 nan 0.000 0.458 41 Q N -1.278 118.518 119.800 -0.006 0.000 2.416 41 Q HA 0.428 4.767 4.340 -0.002 0.000 0.281 41 Q C -1.865 174.241 176.000 0.178 0.000 1.067 41 Q CA -0.590 55.261 55.803 0.079 0.000 0.809 41 Q CB 3.186 31.974 28.738 0.083 0.000 1.418 41 Q HN 0.003 nan 8.270 nan 0.000 0.411 42 Y N 2.365 122.702 120.300 0.061 0.000 2.274 42 Y HA 0.165 4.712 4.550 -0.005 0.000 0.323 42 Y C -1.056 174.896 175.900 0.087 0.000 1.171 42 Y CA -0.845 57.299 58.100 0.073 0.000 1.163 42 Y CB 0.907 39.392 38.460 0.041 0.000 1.183 42 Y HN 0.817 nan 8.280 nan 0.000 0.424 43 N N 3.047 121.786 118.700 0.064 0.000 2.379 43 N HA 0.334 5.072 4.740 -0.002 0.000 0.260 43 N C 0.856 176.424 175.510 0.096 0.000 1.254 43 N CA 0.262 53.361 53.050 0.083 0.000 0.958 43 N CB 1.281 39.790 38.487 0.035 0.000 1.208 43 N HN 0.628 nan 8.380 nan 0.000 0.532 44 A N 0.402 123.266 122.820 0.073 0.000 1.933 44 A HA 0.019 4.337 4.320 -0.002 0.000 0.218 44 A C 2.191 179.813 177.584 0.064 0.000 1.175 44 A CA 2.174 54.257 52.037 0.078 0.000 0.628 44 A CB -1.404 17.623 19.000 0.045 0.000 0.814 44 A HN 0.901 nan 8.150 nan 0.000 0.444 45 A N -0.311 122.521 122.820 0.021 0.000 1.933 45 A HA -0.163 4.155 4.320 -0.002 0.000 0.218 45 A C 1.961 179.580 177.584 0.059 0.000 1.175 45 A CA 2.172 54.223 52.037 0.023 0.000 0.628 45 A CB -0.436 18.550 19.000 -0.023 0.000 0.814 45 A HN 0.541 nan 8.150 nan 0.000 0.444 46 E N 0.058 120.274 120.200 0.026 0.000 2.072 46 E HA -0.041 4.307 4.350 -0.002 0.000 0.191 46 E C 1.978 178.675 176.600 0.163 0.000 0.985 46 E CA 1.496 57.895 56.400 -0.000 0.000 0.801 46 E CB -0.794 28.661 29.700 -0.408 0.000 0.750 46 E HN 0.396 nan 8.360 nan 0.000 0.452 47 G N 0.172 109.124 108.800 0.254 0.000 2.432 47 G HA2 -0.231 3.727 3.960 -0.002 0.000 0.219 47 G HA3 -0.231 3.727 3.960 -0.002 0.000 0.219 47 G C 1.146 176.149 174.900 0.173 0.000 1.135 47 G CA 0.896 46.171 45.100 0.291 0.000 0.767 47 G HN 0.232 nan 8.290 nan 0.000 0.550 48 D N 0.415 120.892 120.400 0.129 0.000 2.219 48 D HA -0.025 4.614 4.640 -0.002 0.000 0.205 48 D C 2.425 178.791 176.300 0.109 0.000 0.970 48 D CA 0.373 54.432 54.000 0.097 0.000 0.851 48 D CB 0.034 40.877 40.800 0.070 0.000 0.943 48 D HN 0.406 nan 8.370 nan 0.000 0.488 49 I N 0.284 120.940 120.570 0.142 0.000 2.400 49 I HA -0.140 4.029 4.170 -0.002 0.000 0.248 49 I C 2.200 178.438 176.117 0.201 0.000 1.109 49 I CA 1.350 62.751 61.300 0.168 0.000 1.425 49 I CB -0.033 38.090 38.000 0.206 0.000 1.094 49 I HN 0.036 nan 8.210 nan 0.000 0.425 50 T N -3.113 111.575 114.554 0.224 0.000 3.001 50 T HA 0.308 4.657 4.350 -0.002 0.000 0.251 50 T C 1.574 176.358 174.700 0.140 0.000 1.040 50 T CA 0.478 62.711 62.100 0.220 0.000 0.985 50 T CB 0.796 69.826 68.868 0.269 0.000 1.011 50 T HN 0.445 nan 8.240 nan 0.000 0.509 51 G N 1.696 110.571 108.800 0.125 0.000 2.162 51 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.260 51 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.260 51 G C 0.053 174.984 174.900 0.053 0.000 0.976 51 G CA -0.051 45.094 45.100 0.075 0.000 0.655 51 G HN 0.664 nan 8.290 nan 0.000 0.533 52 R N 0.663 121.208 120.500 0.076 0.000 2.349 52 R HA 0.497 4.835 4.340 -0.002 0.000 0.299 52 R C -0.146 176.145 176.300 -0.016 0.000 1.027 52 R CA -0.695 55.398 56.100 -0.012 0.000 0.958 52 R CB 0.788 31.031 30.300 -0.095 0.000 1.047 52 R HN 0.226 nan 8.270 nan 0.000 0.468 53 D N 4.009 124.375 120.400 -0.056 0.000 2.346 53 D HA 0.075 4.714 4.640 -0.002 0.000 0.260 53 D C -1.646 174.604 176.300 -0.083 0.000 1.252 53 D CA -2.124 51.855 54.000 -0.035 0.000 0.895 53 D CB 1.207 41.986 40.800 -0.035 0.000 1.097 53 D HN 0.213 nan 8.370 nan 0.000 0.489 54 P HA -0.141 nan 4.420 nan 0.000 0.221 54 P C 1.014 178.309 177.300 -0.008 0.000 1.145 54 P CA 0.978 64.104 63.100 0.043 0.000 0.795 54 P CB 0.306 32.131 31.700 0.209 0.000 0.775 55 K N -0.524 119.869 120.400 -0.012 0.000 2.167 55 K HA -0.001 4.317 4.320 -0.002 0.000 0.203 55 K C 1.909 178.480 176.600 -0.049 0.000 1.052 55 K CA 1.047 57.324 56.287 -0.017 0.000 0.956 55 K CB -0.286 32.212 32.500 -0.004 0.000 0.735 55 K HN 0.353 nan 8.250 nan 0.000 0.451 56 Q N 0.671 120.426 119.800 -0.075 0.000 2.435 56 Q HA -0.034 4.305 4.340 -0.002 0.000 0.207 56 Q C 1.732 177.659 176.000 -0.121 0.000 0.956 56 Q CA 0.732 56.485 55.803 -0.084 0.000 0.917 56 Q CB 0.289 28.981 28.738 -0.077 0.000 0.997 56 Q HN 0.175 nan 8.270 nan 0.000 0.497 57 V N -3.115 116.688 119.914 -0.186 0.000 3.644 57 V HA 0.131 4.250 4.120 -0.002 0.000 0.267 57 V C 0.810 176.819 176.094 -0.141 0.000 1.277 57 V CA -0.294 61.870 62.300 -0.228 0.000 1.096 57 V CB 0.014 31.558 31.823 -0.465 0.000 0.828 57 V HN 0.026 nan 8.190 nan 0.000 0.446 58 I N 3.143 123.659 120.570 -0.091 0.000 2.741 58 I HA 0.394 4.562 4.170 -0.002 0.000 0.288 58 I C 1.619 177.715 176.117 -0.035 0.000 1.192 58 I CA 1.746 63.025 61.300 -0.036 0.000 1.426 58 I CB -0.490 37.503 38.000 -0.011 0.000 1.367 58 I HN 0.562 nan 8.210 nan 0.000 0.563 59 G N 5.846 114.631 108.800 -0.025 0.000 2.234 59 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.235 59 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.235 59 G C 0.531 175.415 174.900 -0.026 0.000 0.997 59 G CA -0.334 44.753 45.100 -0.021 0.000 0.623 59 G HN 0.537 nan 8.290 nan 0.000 0.514 60 K N 0.576 120.952 120.400 -0.040 0.000 2.126 60 K HA 0.333 4.652 4.320 -0.002 0.000 0.257 60 K C -0.061 176.515 176.600 -0.039 0.000 1.007 60 K CA -0.603 55.654 56.287 -0.049 0.000 0.928 60 K CB 0.473 32.927 32.500 -0.076 0.000 1.013 60 K HN 0.124 nan 8.250 nan 0.000 0.473 61 N N 2.602 121.270 118.700 -0.054 0.000 2.402 61 N HA -0.028 4.710 4.740 -0.002 0.000 0.252 61 N C 0.241 175.679 175.510 -0.120 0.000 1.118 61 N CA 0.018 53.035 53.050 -0.055 0.000 0.945 61 N CB 0.106 38.562 38.487 -0.051 0.000 1.147 61 N HN 0.518 nan 8.380 nan 0.000 0.495 62 F N 4.674 124.426 119.950 -0.330 0.000 2.051 62 F HA -0.095 4.431 4.527 -0.003 0.000 0.296 62 F C 1.184 176.608 175.800 -0.626 0.000 1.122 62 F CA 1.578 59.257 58.000 -0.535 0.000 1.201 62 F CB -0.273 38.251 39.000 -0.793 0.000 0.978 62 F HN 0.444 nan 8.300 nan 0.000 0.472 63 F N 0.729 120.434 119.950 -0.408 0.000 2.234 63 F HA -0.081 4.445 4.527 -0.001 0.000 0.299 63 F C 2.460 177.940 175.800 -0.534 0.000 1.087 63 F CA 1.615 59.220 58.000 -0.659 0.000 1.340 63 F CB -0.860 37.526 39.000 -1.022 0.000 1.031 63 F HN -0.012 nan 8.300 nan 0.000 0.500 64 K N -0.158 120.103 120.400 -0.233 0.000 2.067 64 K HA -0.089 4.230 4.320 -0.002 0.000 0.203 64 K C 1.179 177.634 176.600 -0.241 0.000 1.048 64 K CA 1.619 57.792 56.287 -0.191 0.000 0.954 64 K CB 0.065 32.499 32.500 -0.111 0.000 0.737 64 K HN 0.095 nan 8.250 nan 0.000 0.444 65 D N -0.558 119.689 120.400 -0.256 0.000 2.597 65 D HA -0.007 4.631 4.640 -0.002 0.000 0.261 65 D C 1.950 178.090 176.300 -0.267 0.000 1.023 65 D CA 0.477 54.343 54.000 -0.223 0.000 0.927 65 D CB 0.327 41.042 40.800 -0.141 0.000 1.168 65 D HN -0.002 nan 8.370 nan 0.000 0.491 66 V N 1.243 120.945 119.914 -0.353 0.000 2.302 66 V HA 0.077 4.196 4.120 -0.002 0.000 0.243 66 V C 1.221 177.029 176.094 -0.476 0.000 1.036 66 V CA 1.418 63.503 62.300 -0.359 0.000 1.020 66 V CB -0.209 31.406 31.823 -0.346 0.000 0.657 66 V HN 0.183 nan 8.190 nan 0.000 0.453 67 A N 0.484 122.788 122.820 -0.860 0.000 2.978 67 A HA 0.542 4.860 4.320 -0.002 0.000 0.341 67 A C -1.592 175.585 177.584 -0.678 0.000 1.105 67 A CA -0.997 50.520 52.037 -0.867 0.000 0.819 67 A CB 0.429 18.562 19.000 -1.444 0.000 1.080 67 A HN 0.309 nan 8.150 nan 0.000 0.476 68 P HA -0.121 nan 4.420 nan 0.000 0.220 68 P C 1.478 178.652 177.300 -0.210 0.000 1.148 68 P CA 1.393 64.249 63.100 -0.406 0.000 0.803 68 P CB -0.342 31.021 31.700 -0.561 0.000 0.782 69 C N -1.099 118.124 119.300 -0.128 0.000 2.419 69 C HA -0.035 4.424 4.460 -0.002 0.000 0.281 69 C C 2.640 177.761 174.990 0.219 0.000 1.336 69 C CA 1.255 60.329 59.018 0.094 0.000 1.770 69 C CB -2.562 25.308 27.740 0.216 0.000 1.929 69 C HN 0.332 nan 8.230 nan 0.000 0.509 70 T N -2.238 112.279 114.554 -0.062 0.000 3.148 70 T HA -0.024 4.325 4.350 -0.002 0.000 0.253 70 T C 0.290 175.001 174.700 0.017 0.000 1.134 70 T CA 0.796 62.746 62.100 -0.251 0.000 1.051 70 T CB -0.547 67.735 68.868 -0.977 0.000 0.959 70 T HN 0.453 nan 8.240 nan 0.000 0.525 71 D N 2.759 123.187 120.400 0.048 0.000 2.483 71 D HA 0.350 4.988 4.640 -0.002 0.000 0.220 71 D C -0.419 175.993 176.300 0.187 0.000 1.173 71 D CA -0.143 53.934 54.000 0.128 0.000 0.964 71 D CB -0.087 40.720 40.800 0.011 0.000 1.046 71 D HN 0.551 nan 8.370 nan 0.000 0.517 72 S N 1.885 117.729 115.700 0.240 0.000 2.567 72 S HA 0.467 4.935 4.470 -0.002 0.000 0.270 72 S C -2.488 172.197 174.600 0.143 0.000 1.152 72 S CA -1.098 57.218 58.200 0.194 0.000 0.835 72 S CB 1.820 65.187 63.200 0.278 0.000 1.115 72 S HN -0.049 nan 8.310 nan 0.000 0.459 73 P HA -0.022 nan 4.420 nan 0.000 0.218 73 P C 0.755 178.062 177.300 0.011 0.000 1.148 73 P CA 1.288 64.395 63.100 0.011 0.000 0.822 73 P CB 0.006 31.706 31.700 0.000 0.000 0.784 74 E N -2.678 117.563 120.200 0.069 0.000 2.347 74 E HA -0.019 4.330 4.350 -0.002 0.000 0.196 74 E C 1.408 177.878 176.600 -0.216 0.000 1.008 74 E CA 0.783 57.175 56.400 -0.013 0.000 0.852 74 E CB -0.385 29.417 29.700 0.171 0.000 0.783 74 E HN 0.349 nan 8.360 nan 0.000 0.505 75 F N -2.164 117.693 119.950 -0.154 0.000 2.043 75 F HA 0.014 4.539 4.527 -0.003 0.000 0.236 75 F C 1.620 177.485 175.800 0.109 0.000 1.117 75 F CA -0.500 57.426 58.000 -0.124 0.000 1.263 75 F CB -0.104 38.782 39.000 -0.190 0.000 1.642 75 F HN -0.106 nan 8.300 nan 0.000 0.518 76 Y N 1.902 122.361 120.300 0.265 0.000 2.151 76 Y HA -0.072 4.477 4.550 -0.002 0.000 0.284 76 Y C 2.134 177.963 175.900 -0.118 0.000 1.166 76 Y CA 1.696 59.633 58.100 -0.272 0.000 1.163 76 Y CB -1.154 36.966 38.460 -0.566 0.000 0.974 76 Y HN 0.225 nan 8.280 nan 0.000 0.511 77 G N 0.038 108.787 108.800 -0.084 0.000 2.440 77 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.218 77 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.218 77 G C 1.808 176.657 174.900 -0.086 0.000 1.154 77 G CA 1.029 46.029 45.100 -0.168 0.000 0.767 77 G HN 0.411 nan 8.290 nan 0.000 0.552 78 K N -0.686 119.708 120.400 -0.010 0.000 2.097 78 K HA 0.006 4.325 4.320 -0.002 0.000 0.205 78 K C 2.137 178.789 176.600 0.086 0.000 1.050 78 K CA 0.850 57.147 56.287 0.017 0.000 0.938 78 K CB -0.270 32.223 32.500 -0.013 0.000 0.718 78 K HN 0.336 nan 8.250 nan 0.000 0.442 79 F N 3.094 123.066 119.950 0.038 0.000 2.075 79 F HA -0.281 4.245 4.527 -0.003 0.000 0.297 79 F C 2.203 177.932 175.800 -0.119 0.000 1.113 79 F CA 2.016 60.039 58.000 0.038 0.000 1.218 79 F CB -0.118 39.011 39.000 0.215 0.000 0.984 79 F HN -0.093 nan 8.300 nan 0.000 0.472 80 K N 0.242 120.613 120.400 -0.048 0.000 2.097 80 K HA -0.160 4.158 4.320 -0.002 0.000 0.205 80 K C 1.680 178.147 176.600 -0.221 0.000 1.050 80 K CA 1.979 58.146 56.287 -0.199 0.000 0.938 80 K CB -0.860 31.487 32.500 -0.254 0.000 0.718 80 K HN 0.378 nan 8.250 nan 0.000 0.442 81 E N 0.412 120.514 120.200 -0.163 0.000 2.085 81 E HA -0.122 4.227 4.350 -0.002 0.000 0.194 81 E C 2.197 178.714 176.600 -0.138 0.000 0.994 81 E CA 1.310 57.635 56.400 -0.125 0.000 0.801 81 E CB -0.338 29.313 29.700 -0.081 0.000 0.743 81 E HN 0.631 nan 8.360 nan 0.000 0.453 82 G N 0.348 109.043 108.800 -0.175 0.000 2.430 82 G HA2 -0.164 3.795 3.960 -0.002 0.000 0.216 82 G HA3 -0.164 3.795 3.960 -0.002 0.000 0.216 82 G C 1.705 176.453 174.900 -0.252 0.000 1.146 82 G CA 0.356 45.357 45.100 -0.166 0.000 0.793 82 G HN 0.102 nan 8.290 nan 0.000 0.537 83 V N 1.577 121.176 119.914 -0.526 0.000 2.343 83 V HA -0.146 3.973 4.120 -0.002 0.000 0.247 83 V C 3.299 179.265 176.094 -0.214 0.000 1.051 83 V CA 2.073 64.016 62.300 -0.596 0.000 1.036 83 V CB -0.782 30.484 31.823 -0.929 0.000 0.654 83 V HN 0.458 nan 8.190 nan 0.000 0.451 84 A N 0.694 123.404 122.820 -0.184 0.000 1.855 84 A HA -0.200 4.119 4.320 -0.002 0.000 0.215 84 A C 2.540 180.090 177.584 -0.058 0.000 1.191 84 A CA 2.333 54.311 52.037 -0.098 0.000 0.613 84 A CB -0.834 18.109 19.000 -0.095 0.000 0.829 84 A HN 0.674 nan 8.150 nan 0.000 0.442 85 S N -1.767 113.897 115.700 -0.061 0.000 2.453 85 S HA 0.298 4.767 4.470 -0.002 0.000 0.231 85 S C 1.588 176.181 174.600 -0.012 0.000 1.005 85 S CA 1.323 59.504 58.200 -0.032 0.000 0.949 85 S CB -0.479 62.702 63.200 -0.031 0.000 0.774 85 S HN 2.039 nan 8.310 nan 0.000 0.510 86 G N 1.536 110.333 108.800 -0.005 0.000 2.159 86 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.256 86 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.256 86 G C 0.078 175.002 174.900 0.040 0.000 0.977 86 G CA 0.262 45.383 45.100 0.034 0.000 0.652 86 G HN 0.674 nan 8.290 nan 0.000 0.531 87 N N -0.337 118.378 118.700 0.025 0.000 2.679 87 N HA 0.376 5.115 4.740 -0.002 0.000 0.302 87 N C -0.050 175.484 175.510 0.040 0.000 1.941 87 N CA -0.709 52.362 53.050 0.035 0.000 0.875 87 N CB 0.146 38.648 38.487 0.025 0.000 1.278 87 N HN 0.223 nan 8.380 nan 0.000 0.490 88 L N 2.240 123.495 121.223 0.053 0.000 2.433 88 L HA 0.349 4.687 4.340 -0.002 0.000 0.275 88 L C -0.652 176.272 176.870 0.091 0.000 1.128 88 L CA 0.383 55.256 54.840 0.056 0.000 0.875 88 L CB 0.198 42.280 42.059 0.039 0.000 1.171 88 L HN 0.320 nan 8.230 nan 0.000 0.463 89 N N 2.679 121.445 118.700 0.109 0.000 3.112 89 N HA 0.229 4.967 4.740 -0.002 0.000 0.231 89 N C -1.589 174.036 175.510 0.191 0.000 1.385 89 N CA -0.163 52.983 53.050 0.159 0.000 0.790 89 N CB 0.849 39.422 38.487 0.144 0.000 1.563 89 N HN 0.586 nan 8.380 nan 0.000 0.613 90 T N 2.402 117.108 114.554 0.253 0.000 2.956 90 T HA 0.666 5.014 4.350 -0.002 0.000 0.312 90 T C -1.357 173.493 174.700 0.250 0.000 1.151 90 T CA -0.371 61.878 62.100 0.249 0.000 1.024 90 T CB 0.725 69.759 68.868 0.277 0.000 1.140 90 T HN 0.284 nan 8.240 nan 0.000 0.473 91 M N 5.083 124.783 119.600 0.167 0.000 2.259 91 M HA 0.691 5.170 4.480 -0.002 0.000 0.304 91 M C -1.311 175.069 176.300 0.133 0.000 1.019 91 M CA -0.767 54.545 55.300 0.020 0.000 0.922 91 M CB 1.741 34.303 32.600 -0.064 0.000 1.600 91 M HN 0.651 nan 8.290 nan 0.000 0.433 92 F N -1.244 118.758 119.950 0.086 0.000 2.668 92 F HA 0.674 5.200 4.527 -0.001 0.000 0.309 92 F C -0.804 175.069 175.800 0.122 0.000 1.117 92 F CA -1.154 56.901 58.000 0.092 0.000 0.951 92 F CB 1.064 40.119 39.000 0.091 0.000 1.323 92 F HN 0.427 nan 8.300 nan 0.000 0.451 93 E N 0.771 121.177 120.200 0.342 0.000 2.319 93 E HA 0.405 4.754 4.350 -0.002 0.000 0.268 93 E C -1.833 175.062 176.600 0.492 0.000 1.050 93 E CA -0.556 56.002 56.400 0.263 0.000 0.878 93 E CB 1.880 31.668 29.700 0.146 0.000 1.066 93 E HN 0.675 nan 8.360 nan 0.000 0.406 94 Y N -0.600 119.812 120.300 0.186 0.000 2.656 94 Y HA 0.197 4.746 4.550 -0.002 0.000 0.334 94 Y C -1.039 174.926 175.900 0.109 0.000 1.179 94 Y CA -0.511 57.752 58.100 0.272 0.000 1.050 94 Y CB 2.315 41.097 38.460 0.536 0.000 1.308 94 Y HN 0.331 nan 8.280 nan 0.000 0.456 95 T N 4.209 118.767 114.554 0.007 0.000 2.792 95 T HA 0.483 4.831 4.350 -0.002 0.000 0.280 95 T C -1.401 173.545 174.700 0.410 0.000 0.990 95 T CA -0.400 61.752 62.100 0.087 0.000 0.960 95 T CB 0.198 69.069 68.868 0.005 0.000 0.939 95 T HN 0.212 nan 8.240 nan 0.000 0.439 96 F N 3.885 123.983 119.950 0.247 0.000 2.404 96 F HA 0.402 4.926 4.527 -0.004 0.000 0.345 96 F C 1.041 176.931 175.800 0.151 0.000 1.110 96 F CA -1.722 56.420 58.000 0.237 0.000 1.130 96 F CB 1.138 40.276 39.000 0.229 0.000 1.129 96 F HN 0.629 nan 8.300 nan 0.000 0.500 97 D N 0.482 121.077 120.400 0.325 0.000 2.583 97 D HA -0.009 4.629 4.640 -0.002 0.000 0.282 97 D C -0.715 175.694 176.300 0.181 0.000 1.485 97 D CA -0.156 53.966 54.000 0.204 0.000 0.834 97 D CB -1.163 39.730 40.800 0.155 0.000 1.258 97 D HN 0.233 nan 8.370 nan 0.000 0.470 98 Y N 2.909 123.232 120.300 0.038 0.000 2.365 98 Y HA 0.319 4.868 4.550 -0.003 0.000 0.340 98 Y C 0.681 176.574 175.900 -0.011 0.000 1.016 98 Y CA 0.130 58.223 58.100 -0.012 0.000 1.196 98 Y CB 0.365 38.782 38.460 -0.071 0.000 1.167 98 Y HN 0.051 nan 8.280 nan 0.000 0.509 99 Q N 5.456 124.931 119.800 -0.543 0.000 2.451 99 Q HA -0.237 4.101 4.340 -0.002 0.000 0.305 99 Q C -0.826 175.048 176.000 -0.211 0.000 1.345 99 Q CA 1.218 56.723 55.803 -0.497 0.000 0.854 99 Q CB -1.340 26.927 28.738 -0.785 0.000 1.162 99 Q HN 0.813 nan 8.270 nan 0.000 0.440 100 M N -4.492 115.051 119.600 -0.094 0.000 3.069 100 M HA 0.407 4.885 4.480 -0.002 0.000 0.274 100 M C -1.115 175.198 176.300 0.022 0.000 1.146 100 M CA -0.993 54.299 55.300 -0.013 0.000 0.807 100 M CB 1.353 33.977 32.600 0.040 0.000 1.621 100 M HN -0.155 nan 8.290 nan 0.000 0.521 101 T N 2.438 117.016 114.554 0.040 0.000 2.851 101 T HA 0.396 4.744 4.350 -0.002 0.000 0.298 101 T C -2.583 172.162 174.700 0.076 0.000 0.977 101 T CA -0.509 61.618 62.100 0.046 0.000 1.126 101 T CB 0.147 69.038 68.868 0.039 0.000 0.916 101 T HN 0.386 nan 8.240 nan 0.000 0.529 102 P HA 0.119 nan 4.420 nan 0.000 0.261 102 P C -0.622 176.728 177.300 0.083 0.000 1.183 102 P CA 0.147 63.302 63.100 0.091 0.000 0.761 102 P CB 0.220 31.959 31.700 0.065 0.000 0.785 103 T N 4.177 118.796 114.554 0.108 0.000 2.881 103 T HA 0.262 4.610 4.350 -0.002 0.000 0.291 103 T C -0.238 174.463 174.700 0.001 0.000 0.990 103 T CA -0.904 61.234 62.100 0.064 0.000 0.976 103 T CB 0.950 69.877 68.868 0.098 0.000 0.970 103 T HN 0.157 nan 8.240 nan 0.000 0.438 104 K N 2.454 122.840 120.400 -0.023 0.000 2.322 104 K HA 0.566 4.884 4.320 -0.002 0.000 0.283 104 K C 0.153 176.684 176.600 -0.115 0.000 1.042 104 K CA -0.534 55.721 56.287 -0.053 0.000 0.958 104 K CB 0.796 33.280 32.500 -0.027 0.000 0.984 104 K HN 0.483 nan 8.250 nan 0.000 0.473 105 V N -0.771 119.043 119.914 -0.166 0.000 3.160 105 V HA 0.552 4.671 4.120 -0.002 0.000 0.310 105 V C -1.052 174.969 176.094 -0.121 0.000 1.181 105 V CA -1.168 61.004 62.300 -0.213 0.000 1.047 105 V CB 1.923 33.474 31.823 -0.454 0.000 1.068 105 V HN 0.719 nan 8.190 nan 0.000 0.441 106 K N 0.911 121.222 120.400 -0.148 0.000 2.221 106 K HA 0.812 5.131 4.320 -0.002 0.000 0.258 106 K C -1.697 174.896 176.600 -0.012 0.000 0.944 106 K CA -0.631 55.602 56.287 -0.091 0.000 0.823 106 K CB 2.142 34.557 32.500 -0.142 0.000 1.113 106 K HN 0.726 nan 8.250 nan 0.000 0.431 107 V N 3.881 123.737 119.914 -0.097 0.000 2.495 107 V HA 0.288 4.407 4.120 -0.002 0.000 0.298 107 V C -0.753 175.234 176.094 -0.178 0.000 1.031 107 V CA -0.785 61.404 62.300 -0.183 0.000 0.871 107 V CB 1.439 32.832 31.823 -0.716 0.000 0.988 107 V HN 0.836 nan 8.190 nan 0.000 0.432 108 H N 5.542 124.559 119.070 -0.087 0.000 2.708 108 H HA 0.568 5.123 4.556 -0.003 0.000 0.320 108 H C -1.079 174.209 175.328 -0.067 0.000 0.991 108 H CA -0.911 55.038 56.048 -0.165 0.000 1.243 108 H CB 1.215 30.748 29.762 -0.382 0.000 1.446 108 H HN 0.569 nan 8.280 nan 0.000 0.502 109 M N 4.995 124.556 119.600 -0.066 0.000 2.238 109 M HA 0.282 4.761 4.480 -0.002 0.000 0.350 109 M C -0.706 175.533 176.300 -0.102 0.000 1.138 109 M CA -0.224 55.045 55.300 -0.051 0.000 1.040 109 M CB 1.780 34.473 32.600 0.156 0.000 1.639 109 M HN 0.489 nan 8.290 nan 0.000 0.451 110 K N 2.466 122.800 120.400 -0.109 0.000 2.525 110 K HA 0.297 4.616 4.320 -0.002 0.000 0.254 110 K C -1.184 175.499 176.600 0.138 0.000 0.934 110 K CA -0.792 55.484 56.287 -0.018 0.000 0.802 110 K CB 2.428 34.842 32.500 -0.143 0.000 1.295 110 K HN 0.609 nan 8.250 nan 0.000 0.433 111 K N 2.463 122.953 120.400 0.150 0.000 2.436 111 K HA 0.173 4.492 4.320 -0.002 0.000 0.275 111 K C -0.285 176.374 176.600 0.099 0.000 0.999 111 K CA 0.050 56.400 56.287 0.104 0.000 0.980 111 K CB 0.721 33.273 32.500 0.086 0.000 0.919 111 K HN 0.670 nan 8.250 nan 0.000 0.484 112 A N 4.340 127.137 122.820 -0.039 0.000 2.386 112 A HA 0.027 4.346 4.320 -0.002 0.000 0.246 112 A C 1.487 179.112 177.584 0.069 0.000 1.089 112 A CA -0.353 51.752 52.037 0.113 0.000 0.790 112 A CB 0.213 19.131 19.000 -0.136 0.000 1.042 112 A HN 1.020 nan 8.150 nan 0.000 0.497 113 L N 0.164 121.470 121.223 0.138 0.000 2.030 113 L HA -0.246 4.093 4.340 -0.002 0.000 0.222 113 L C 1.630 178.511 176.870 0.018 0.000 1.082 113 L CA 2.228 57.114 54.840 0.077 0.000 0.785 113 L CB -0.457 41.655 42.059 0.088 0.000 0.895 113 L HN 0.893 nan 8.230 nan 0.000 0.439 114 S N -0.934 114.757 115.700 -0.015 0.000 2.532 114 S HA 0.476 4.945 4.470 -0.002 0.000 0.318 114 S C 1.000 175.525 174.600 -0.125 0.000 1.083 114 S CA -0.010 58.160 58.200 -0.050 0.000 1.131 114 S CB 0.672 63.849 63.200 -0.038 0.000 0.973 114 S HN 0.484 nan 8.310 nan 0.000 0.468 115 G N 2.304 111.028 108.800 -0.128 0.000 3.858 115 G HA2 -0.157 3.801 3.960 -0.002 0.000 0.401 115 G HA3 -0.157 3.801 3.960 -0.002 0.000 0.401 115 G C 1.351 176.023 174.900 -0.380 0.000 0.864 115 G CA 2.603 47.570 45.100 -0.221 0.000 0.718 115 G HN 1.965 nan 8.290 nan 0.000 1.399 116 D N -2.386 117.867 120.400 -0.244 0.000 2.984 116 D HA -0.104 4.534 4.640 -0.002 0.000 0.180 116 D C 1.434 177.527 176.300 -0.345 0.000 1.316 116 D CA 3.455 57.338 54.000 -0.196 0.000 0.991 116 D CB -1.667 39.058 40.800 -0.125 0.000 0.957 116 D HN 2.210 nan 8.370 nan 0.000 0.469 117 S N -2.795 112.461 115.700 -0.739 0.000 2.615 117 S HA 0.686 5.154 4.470 -0.002 0.000 0.269 117 S C -1.350 172.511 174.600 -1.231 0.000 1.161 117 S CA -0.533 57.188 58.200 -0.799 0.000 0.817 117 S CB 1.798 64.723 63.200 -0.459 0.000 1.131 117 S HN 0.985 nan 8.310 nan 0.000 0.467 118 Y N -0.914 119.243 120.300 -0.238 0.000 2.401 118 Y HA 0.544 5.093 4.550 -0.002 0.000 0.330 118 Y C -1.264 174.501 175.900 -0.225 0.000 1.071 118 Y CA -0.834 57.184 58.100 -0.136 0.000 1.049 118 Y CB 1.092 39.569 38.460 0.029 0.000 1.239 118 Y HN 0.793 nan 8.280 nan 0.000 0.437 119 W N 2.613 123.851 121.300 -0.104 0.000 2.376 119 W HA 0.681 5.338 4.660 -0.005 0.000 0.322 119 W C -0.855 175.360 176.519 -0.507 0.000 1.160 119 W CA -0.854 56.200 57.345 -0.485 0.000 1.218 119 W CB 1.368 30.194 29.460 -1.057 0.000 1.205 119 W HN 0.154 nan 8.180 nan 0.000 0.559 120 V N 5.044 124.818 119.914 -0.233 0.000 2.326 120 V HA 0.316 4.434 4.120 -0.002 0.000 0.281 120 V C -0.625 175.382 176.094 -0.145 0.000 1.015 120 V CA -0.919 61.290 62.300 -0.152 0.000 0.823 120 V CB -0.228 31.558 31.823 -0.063 0.000 1.009 120 V HN 0.237 nan 8.190 nan 0.000 0.436 121 F N 3.805 123.848 119.950 0.153 0.000 2.399 121 F HA 0.757 5.281 4.527 -0.004 0.000 0.334 121 F C 0.186 176.215 175.800 0.382 0.000 1.097 121 F CA -0.961 57.175 58.000 0.227 0.000 1.076 121 F CB 1.803 40.757 39.000 -0.075 0.000 1.162 121 F HN 0.153 nan 8.300 nan 0.000 0.495 122 V N 2.412 122.722 119.914 0.659 0.000 2.760 122 V HA 0.577 4.695 4.120 -0.002 0.000 0.309 122 V C -0.847 175.387 176.094 0.234 0.000 1.077 122 V CA -0.959 61.592 62.300 0.417 0.000 0.910 122 V CB 2.190 34.243 31.823 0.383 0.000 1.008 122 V HN 0.613 nan 8.190 nan 0.000 0.424 123 K N 2.752 123.081 120.400 -0.119 0.000 2.468 123 K HA 0.622 4.941 4.320 -0.002 0.000 0.252 123 K C -0.442 176.029 176.600 -0.216 0.000 0.932 123 K CA -0.640 55.473 56.287 -0.290 0.000 0.794 123 K CB 1.921 33.912 32.500 -0.850 0.000 1.241 123 K HN 0.645 nan 8.250 nan 0.000 0.428 124 R N 1.340 121.763 120.500 -0.128 0.000 2.643 124 R HA 0.293 4.632 4.340 -0.002 0.000 0.270 124 R C 0.157 176.380 176.300 -0.129 0.000 1.061 124 R CA -0.319 55.718 56.100 -0.104 0.000 1.107 124 R CB 0.364 30.634 30.300 -0.050 0.000 0.999 124 R HN 0.505 nan 8.270 nan 0.000 0.460 125 V N 0.000 119.852 119.914 -0.103 0.000 2.409 125 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 125 V CA 0.000 62.248 62.300 -0.087 0.000 1.235 125 V CB 0.000 31.772 31.823 -0.085 0.000 1.184 125 V HN 0.000 nan 8.190 nan 0.000 0.556