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 3jqd_1_B DATA FIRST_RESID 2 DATA SEQUENCE EAPAAVVTGA AKRIGRAIAV KLHQTGYRVV IHYHNSAEAA VSLADELNKE DATA SEQUENCE RSNTAVVCQA DLTNSNVLPA SCEEIINSCF RAFGRCDVLV NNASAFYPTP DATA SEQUENCE LVXXXXXXXX XGKTVETQVA ELIGTNAIAP FLLTMSFAQR QXXXXXXXXX DATA SEQUENCE XNLSIVNLCD AMVDQPXMAF SLYNMGKHAL VGLTQSAALE LAPYGIRVNG DATA SEQUENCE VAPGVSLLPV AMGEEEKDKW RRKVPLGRRE ASAEQIADAV IFLVSGSAQY DATA SEQUENCE ITGSIIKVDG GLSLVHA 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 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.542 176.600 -0.096 0.000 1.382 2 E CA 0.000 56.366 56.400 -0.057 0.000 0.976 2 E CB 0.000 29.678 29.700 -0.036 0.000 0.812 3 A N 3.450 126.197 122.820 -0.122 0.000 2.340 3 A HA 0.636 4.955 4.320 -0.001 0.000 0.268 3 A C -2.287 175.161 177.584 -0.226 0.000 1.100 3 A CA -1.022 50.897 52.037 -0.197 0.000 0.803 3 A CB 0.259 19.132 19.000 -0.212 0.000 1.043 3 A HN 0.352 nan 8.150 nan 0.000 0.488 4 P HA 0.440 nan 4.420 nan 0.000 0.274 4 P C -0.625 176.561 177.300 -0.190 0.000 1.256 4 P CA -0.074 62.860 63.100 -0.276 0.000 0.795 4 P CB 1.079 32.504 31.700 -0.457 0.000 1.038 5 A N 0.108 122.915 122.820 -0.023 0.000 2.386 5 A HA 0.734 5.053 4.320 -0.001 0.000 0.311 5 A C -0.963 176.710 177.584 0.149 0.000 1.068 5 A CA -0.651 51.373 52.037 -0.023 0.000 0.743 5 A CB 1.438 20.392 19.000 -0.077 0.000 1.258 5 A HN 0.599 nan 8.150 nan 0.000 0.429 6 A N 1.281 124.170 122.820 0.115 0.000 2.386 6 A HA 0.704 5.024 4.320 -0.001 0.000 0.311 6 A C -0.938 176.695 177.584 0.082 0.000 1.068 6 A CA -0.476 51.597 52.037 0.060 0.000 0.743 6 A CB 1.374 20.303 19.000 -0.118 0.000 1.258 6 A HN 1.158 nan 8.150 nan 0.000 0.429 7 V N 2.476 122.439 119.914 0.081 0.000 2.394 7 V HA 0.441 4.561 4.120 -0.001 0.000 0.282 7 V C -0.419 175.696 176.094 0.036 0.000 1.031 7 V CA -0.319 62.035 62.300 0.090 0.000 0.881 7 V CB 1.417 33.303 31.823 0.104 0.000 0.982 7 V HN 0.627 nan 8.190 nan 0.000 0.451 8 V N 4.421 124.372 119.914 0.061 0.000 2.378 8 V HA 0.391 4.511 4.120 -0.001 0.000 0.288 8 V C 0.399 176.557 176.094 0.106 0.000 1.016 8 V CA -0.615 61.713 62.300 0.046 0.000 0.840 8 V CB 1.945 33.790 31.823 0.036 0.000 0.994 8 V HN 0.994 nan 8.190 nan 0.000 0.431 9 T N 0.821 115.414 114.554 0.066 0.000 2.897 9 T HA 0.524 4.874 4.350 -0.001 0.000 0.294 9 T C 1.033 175.880 174.700 0.245 0.000 1.004 9 T CA 0.378 62.559 62.100 0.134 0.000 1.106 9 T CB 1.310 70.110 68.868 -0.113 0.000 0.949 9 T HN 1.940 nan 8.240 nan 0.000 0.520 10 G N 1.301 110.382 108.800 0.469 0.000 2.295 10 G HA2 -0.014 3.945 3.960 -0.001 0.000 0.287 10 G HA3 -0.014 3.945 3.960 -0.001 0.000 0.287 10 G C 0.601 175.594 174.900 0.155 0.000 1.055 10 G CA -0.047 45.205 45.100 0.254 0.000 0.922 10 G HN 1.563 nan 8.290 nan 0.000 0.503 11 A N -1.014 121.899 122.820 0.154 0.000 2.345 11 A HA 0.742 5.061 4.320 -0.001 0.000 0.225 11 A C 2.253 179.872 177.584 0.059 0.000 1.243 11 A CA 1.234 53.328 52.037 0.095 0.000 0.875 11 A CB -0.071 18.988 19.000 0.099 0.000 0.929 11 A HN 1.711 nan 8.150 nan 0.000 0.502 12 A N 0.181 123.035 122.820 0.058 0.000 1.968 12 A HA 0.146 4.466 4.320 -0.001 0.000 0.217 12 A C 1.108 178.690 177.584 -0.003 0.000 1.169 12 A CA 0.956 52.995 52.037 0.005 0.000 0.638 12 A CB 0.070 19.061 19.000 -0.015 0.000 0.812 12 A HN 0.461 nan 8.150 nan 0.000 0.446 13 K N -2.389 118.021 120.400 0.016 0.000 2.466 13 K HA 0.610 4.930 4.320 -0.001 0.000 0.260 13 K C -0.087 176.519 176.600 0.010 0.000 1.011 13 K CA -1.074 55.218 56.287 0.008 0.000 0.871 13 K CB 1.758 34.265 32.500 0.011 0.000 1.404 13 K HN 0.214 nan 8.250 nan 0.000 0.450 14 R N -0.309 120.192 120.500 0.001 0.000 3.835 14 R HA -0.312 4.027 4.340 -0.001 0.000 0.455 14 R C 1.593 177.888 176.300 -0.008 0.000 0.241 14 R CA 1.653 57.749 56.100 -0.006 0.000 1.439 14 R CB -1.573 28.723 30.300 -0.007 0.000 0.987 14 R HN 0.657 nan 8.270 nan 0.000 0.570 15 I N 0.363 120.924 120.570 -0.014 0.000 2.226 15 I HA -0.192 3.977 4.170 -0.001 0.000 0.245 15 I C 2.540 178.653 176.117 -0.006 0.000 1.100 15 I CA 1.874 63.163 61.300 -0.018 0.000 1.374 15 I CB -0.660 37.321 38.000 -0.031 0.000 1.057 15 I HN 0.762 nan 8.210 nan 0.000 0.413 16 G N 0.469 109.273 108.800 0.007 0.000 2.440 16 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.218 16 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.218 16 G C 1.786 176.696 174.900 0.018 0.000 1.154 16 G CA 0.690 45.802 45.100 0.020 0.000 0.767 16 G HN 0.279 nan 8.290 nan 0.000 0.552 17 R N 0.498 121.006 120.500 0.014 0.000 2.073 17 R HA 0.008 4.347 4.340 -0.001 0.000 0.234 17 R C 2.881 179.182 176.300 0.001 0.000 1.134 17 R CA 1.474 57.578 56.100 0.006 0.000 0.952 17 R CB -0.397 29.902 30.300 -0.001 0.000 0.850 17 R HN 0.290 nan 8.270 nan 0.000 0.433 18 A N 0.959 123.778 122.820 -0.002 0.000 1.933 18 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 18 A C 2.134 179.717 177.584 -0.002 0.000 1.175 18 A CA 1.280 53.315 52.037 -0.002 0.000 0.628 18 A CB -0.436 18.560 19.000 -0.006 0.000 0.814 18 A HN 0.359 nan 8.150 nan 0.000 0.444 19 I N -0.341 120.225 120.570 -0.007 0.000 2.179 19 I HA -0.270 3.900 4.170 -0.001 0.000 0.242 19 I C 3.000 179.106 176.117 -0.018 0.000 1.088 19 I CA 1.047 62.335 61.300 -0.019 0.000 1.357 19 I CB -0.403 37.580 38.000 -0.028 0.000 1.051 19 I HN 0.354 nan 8.210 nan 0.000 0.409 20 A N 0.487 123.306 122.820 -0.003 0.000 1.908 20 A HA -0.166 4.153 4.320 -0.001 0.000 0.218 20 A C 2.444 180.050 177.584 0.037 0.000 1.181 20 A CA 1.860 53.904 52.037 0.013 0.000 0.627 20 A CB -1.010 18.003 19.000 0.022 0.000 0.818 20 A HN 0.247 nan 8.150 nan 0.000 0.445 21 V N 0.158 120.087 119.914 0.026 0.000 2.295 21 V HA -0.273 3.846 4.120 -0.001 0.000 0.246 21 V C 2.500 178.642 176.094 0.079 0.000 1.049 21 V CA 2.363 64.690 62.300 0.045 0.000 1.024 21 V CB -0.615 31.219 31.823 0.019 0.000 0.648 21 V HN 0.529 nan 8.190 nan 0.000 0.447 22 K N -0.445 119.982 120.400 0.045 0.000 2.097 22 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 22 K C 2.146 178.777 176.600 0.051 0.000 1.050 22 K CA 1.166 57.478 56.287 0.043 0.000 0.938 22 K CB -0.287 32.225 32.500 0.020 0.000 0.718 22 K HN 0.357 nan 8.250 nan 0.000 0.442 23 L N 0.332 121.565 121.223 0.017 0.000 2.012 23 L HA -0.244 4.095 4.340 -0.001 0.000 0.210 23 L C 2.761 179.719 176.870 0.147 0.000 1.073 23 L CA 1.358 56.189 54.840 -0.016 0.000 0.748 23 L CB -0.632 41.312 42.059 -0.192 0.000 0.891 23 L HN 0.386 nan 8.230 nan 0.000 0.431 24 H N 0.348 119.445 119.070 0.045 0.000 2.321 24 H HA -0.193 4.363 4.556 -0.001 0.000 0.300 24 H C 2.196 177.552 175.328 0.048 0.000 1.087 24 H CA 1.981 58.059 56.048 0.050 0.000 1.319 24 H CB 0.179 29.954 29.762 0.022 0.000 1.379 24 H HN 0.440 nan 8.280 nan 0.000 0.501 25 Q N -0.507 119.365 119.800 0.120 0.000 2.170 25 Q HA -0.092 4.247 4.340 -0.001 0.000 0.203 25 Q C 2.086 178.093 176.000 0.011 0.000 0.976 25 Q CA 1.833 57.668 55.803 0.053 0.000 0.858 25 Q CB 0.124 28.906 28.738 0.074 0.000 0.907 25 Q HN 0.415 nan 8.270 nan 0.000 0.433 26 T N -1.348 113.238 114.554 0.054 0.000 3.035 26 T HA 0.036 4.386 4.350 -0.001 0.000 0.268 26 T C 1.195 175.901 174.700 0.009 0.000 1.109 26 T CA 1.067 63.210 62.100 0.072 0.000 1.119 26 T CB 0.182 69.155 68.868 0.175 0.000 0.900 26 T HN 0.603 nan 8.240 nan 0.000 0.503 27 G N -0.313 108.456 108.800 -0.051 0.000 2.227 27 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.168 27 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.168 27 G C -0.138 174.620 174.900 -0.237 0.000 1.006 27 G CA -0.802 44.191 45.100 -0.179 0.000 0.684 27 G HN 0.449 nan 8.290 nan 0.000 0.489 28 Y N 1.702 121.893 120.300 -0.182 0.000 2.336 28 Y HA 0.589 5.139 4.550 -0.001 0.000 0.331 28 Y C 1.487 177.243 175.900 -0.239 0.000 1.211 28 Y CA -0.097 57.895 58.100 -0.180 0.000 1.346 28 Y CB 0.561 38.955 38.460 -0.110 0.000 1.271 28 Y HN 0.088 nan 8.280 nan 0.000 0.538 29 R N 1.719 122.089 120.500 -0.217 0.000 2.459 29 R HA 0.573 4.913 4.340 -0.001 0.000 0.281 29 R C -1.066 175.012 176.300 -0.370 0.000 1.050 29 R CA -0.838 54.970 56.100 -0.486 0.000 1.055 29 R CB 0.906 30.483 30.300 -1.206 0.000 1.045 29 R HN 0.511 nan 8.270 nan 0.000 0.495 30 V N -0.954 118.867 119.914 -0.156 0.000 2.709 30 V HA 0.486 4.606 4.120 -0.001 0.000 0.308 30 V C -0.321 175.961 176.094 0.314 0.000 1.062 30 V CA -1.032 61.324 62.300 0.093 0.000 0.901 30 V CB 2.015 33.905 31.823 0.112 0.000 1.003 30 V HN 0.399 nan 8.190 nan 0.000 0.425 31 V N 5.854 125.955 119.914 0.311 0.000 2.385 31 V HA 0.384 4.503 4.120 -0.001 0.000 0.269 31 V C 0.164 176.379 176.094 0.202 0.000 1.043 31 V CA -0.345 62.121 62.300 0.278 0.000 0.906 31 V CB 1.153 33.121 31.823 0.240 0.000 0.995 31 V HN 0.725 nan 8.190 nan 0.000 0.467 32 I N 5.754 126.439 120.570 0.192 0.000 2.269 32 I HA 0.216 4.385 4.170 -0.001 0.000 0.293 32 I C 0.446 176.710 176.117 0.245 0.000 1.106 32 I CA 0.059 61.465 61.300 0.177 0.000 1.248 32 I CB 0.063 38.136 38.000 0.122 0.000 1.444 32 I HN 0.675 nan 8.210 nan 0.000 0.497 33 H N 8.647 127.810 119.070 0.155 0.000 2.525 33 H HA 0.360 4.915 4.556 -0.001 0.000 0.339 33 H C -1.471 173.993 175.328 0.226 0.000 1.109 33 H CA -0.031 56.104 56.048 0.144 0.000 1.352 33 H CB 1.320 31.121 29.762 0.065 0.000 1.461 33 H HN 0.543 nan 8.280 nan 0.000 0.533 34 Y N 1.879 121.687 120.300 -0.819 0.000 2.655 34 Y HA 0.274 4.823 4.550 -0.001 0.000 0.336 34 Y C 0.128 175.745 175.900 -0.473 0.000 1.154 34 Y CA -0.918 56.874 58.100 -0.513 0.000 1.055 34 Y CB 1.247 39.596 38.460 -0.185 0.000 1.295 34 Y HN 0.698 nan 8.280 nan 0.000 0.465 35 H N -0.073 118.887 119.070 -0.184 0.000 2.302 35 H HA 0.262 4.817 4.556 -0.001 0.000 0.252 35 H C 0.171 175.524 175.328 0.042 0.000 1.017 35 H CA 0.378 56.346 56.048 -0.133 0.000 1.404 35 H CB 0.619 30.384 29.762 0.005 0.000 1.394 35 H HN 0.724 nan 8.280 nan 0.000 0.560 36 N N 0.508 119.158 118.700 -0.083 0.000 2.415 36 N HA 0.009 4.749 4.740 -0.001 0.000 0.174 36 N C 0.276 175.829 175.510 0.073 0.000 1.048 36 N CA 0.318 53.306 53.050 -0.103 0.000 0.895 36 N CB 0.466 38.842 38.487 -0.185 0.000 1.036 36 N HN 0.050 nan 8.380 nan 0.000 0.449 37 S N 1.427 117.199 115.700 0.119 0.000 4.069 37 S HA 0.294 4.764 4.470 -0.001 0.000 0.192 37 S C 1.345 175.802 174.600 -0.238 0.000 1.441 37 S CA -0.322 57.869 58.200 -0.015 0.000 0.994 37 S CB 0.153 63.347 63.200 -0.010 0.000 1.456 37 S HN 0.314 nan 8.310 nan 0.000 0.458 38 A N 1.738 124.412 122.820 -0.244 0.000 1.898 38 A HA -0.127 4.193 4.320 -0.001 0.000 0.216 38 A C 2.061 179.401 177.584 -0.407 0.000 1.181 38 A CA 1.271 52.975 52.037 -0.555 0.000 0.620 38 A CB -0.366 18.564 19.000 -0.117 0.000 0.819 38 A HN 0.618 nan 8.150 nan 0.000 0.442 39 E N -0.226 119.847 120.200 -0.212 0.000 2.038 39 E HA -0.151 4.199 4.350 -0.001 0.000 0.195 39 E C 2.195 178.698 176.600 -0.161 0.000 1.000 39 E CA 1.162 57.472 56.400 -0.149 0.000 0.803 39 E CB -0.263 29.383 29.700 -0.090 0.000 0.750 39 E HN 0.546 nan 8.360 nan 0.000 0.448 40 A N 0.970 123.694 122.820 -0.160 0.000 1.902 40 A HA -0.142 4.177 4.320 -0.001 0.000 0.217 40 A C 2.347 179.830 177.584 -0.168 0.000 1.181 40 A CA 1.908 53.866 52.037 -0.132 0.000 0.623 40 A CB -0.778 18.165 19.000 -0.095 0.000 0.818 40 A HN 0.412 nan 8.150 nan 0.000 0.443 41 A N -0.610 122.032 122.820 -0.296 0.000 1.873 41 A HA 0.007 4.326 4.320 -0.001 0.000 0.215 41 A C 2.223 179.676 177.584 -0.217 0.000 1.186 41 A CA 1.763 53.616 52.037 -0.307 0.000 0.616 41 A CB -1.002 17.590 19.000 -0.681 0.000 0.823 41 A HN 0.407 nan 8.150 nan 0.000 0.442 42 V N 0.101 119.864 119.914 -0.251 0.000 2.407 42 V HA -0.218 3.901 4.120 -0.001 0.000 0.248 42 V C 2.759 178.798 176.094 -0.092 0.000 1.055 42 V CA 2.329 64.546 62.300 -0.139 0.000 1.049 42 V CB -0.757 30.990 31.823 -0.127 0.000 0.662 42 V HN 0.556 nan 8.190 nan 0.000 0.455 43 S N -0.072 115.569 115.700 -0.098 0.000 2.383 43 S HA -0.124 4.345 4.470 -0.001 0.000 0.227 43 S C 1.835 176.397 174.600 -0.064 0.000 1.026 43 S CA 1.421 59.579 58.200 -0.070 0.000 0.981 43 S CB -0.312 62.848 63.200 -0.066 0.000 0.818 43 S HN 0.453 nan 8.310 nan 0.000 0.472 44 L N 2.204 123.384 121.223 -0.073 0.000 2.027 44 L HA 0.057 4.397 4.340 -0.001 0.000 0.206 44 L C 2.372 179.199 176.870 -0.072 0.000 1.074 44 L CA 1.929 56.728 54.840 -0.067 0.000 0.745 44 L CB -1.186 40.838 42.059 -0.059 0.000 0.898 44 L HN 0.228 nan 8.230 nan 0.000 0.433 45 A N -0.683 122.104 122.820 -0.055 0.000 1.908 45 A HA -0.310 4.010 4.320 -0.001 0.000 0.218 45 A C 2.092 179.652 177.584 -0.039 0.000 1.181 45 A CA 2.015 54.031 52.037 -0.035 0.000 0.627 45 A CB -1.125 17.876 19.000 0.001 0.000 0.818 45 A HN 0.610 nan 8.150 nan 0.000 0.445 46 D N -0.550 119.828 120.400 -0.037 0.000 2.104 46 D HA -0.221 4.418 4.640 -0.001 0.000 0.194 46 D C 1.956 178.234 176.300 -0.036 0.000 0.994 46 D CA 1.736 55.719 54.000 -0.028 0.000 0.830 46 D CB -0.282 40.501 40.800 -0.029 0.000 0.959 46 D HN 0.628 nan 8.370 nan 0.000 0.452 47 E N -0.436 119.733 120.200 -0.052 0.000 2.058 47 E HA -0.170 4.179 4.350 -0.001 0.000 0.194 47 E C 2.380 178.928 176.600 -0.086 0.000 0.997 47 E CA 0.888 57.255 56.400 -0.056 0.000 0.801 47 E CB -0.150 29.515 29.700 -0.058 0.000 0.746 47 E HN 0.364 nan 8.360 nan 0.000 0.450 48 L N 0.782 121.903 121.223 -0.169 0.000 2.093 48 L HA -0.139 4.201 4.340 -0.001 0.000 0.208 48 L C 2.269 179.059 176.870 -0.132 0.000 1.085 48 L CA 0.699 55.319 54.840 -0.367 0.000 0.755 48 L CB -0.524 41.119 42.059 -0.693 0.000 0.904 48 L HN 0.152 nan 8.230 nan 0.000 0.435 49 N N 0.526 119.201 118.700 -0.041 0.000 2.309 49 N HA -0.130 4.610 4.740 -0.001 0.000 0.182 49 N C 1.736 177.271 175.510 0.043 0.000 1.018 49 N CA 1.008 54.082 53.050 0.040 0.000 0.876 49 N CB -0.025 38.486 38.487 0.041 0.000 0.972 49 N HN 0.351 nan 8.380 nan 0.000 0.434 50 K N 0.617 121.028 120.400 0.019 0.000 2.148 50 K HA -0.127 4.192 4.320 -0.001 0.000 0.204 50 K C 1.800 178.425 176.600 0.041 0.000 1.050 50 K CA 0.889 57.190 56.287 0.023 0.000 0.942 50 K CB 0.070 32.575 32.500 0.009 0.000 0.724 50 K HN 0.060 nan 8.250 nan 0.000 0.446 51 E N 0.838 121.074 120.200 0.061 0.000 2.028 51 E HA -0.049 4.300 4.350 -0.001 0.000 0.191 51 E C -0.145 176.520 176.600 0.108 0.000 0.988 51 E CA 1.225 57.684 56.400 0.098 0.000 0.799 51 E CB 0.383 30.183 29.700 0.168 0.000 0.755 51 E HN 0.024 nan 8.360 nan 0.000 0.447 52 R N 0.068 120.660 120.500 0.153 0.000 2.514 52 R HA 0.391 4.730 4.340 -0.001 0.000 0.296 52 R C -1.025 175.343 176.300 0.114 0.000 1.012 52 R CA -0.487 55.680 56.100 0.111 0.000 0.897 52 R CB 2.090 32.438 30.300 0.080 0.000 1.184 52 R HN -0.051 nan 8.270 nan 0.000 0.440 53 S N 3.009 118.755 115.700 0.077 0.000 2.546 53 S HA -0.032 4.438 4.470 -0.001 0.000 0.290 53 S C 0.650 175.311 174.600 0.101 0.000 1.290 53 S CA 0.001 58.246 58.200 0.075 0.000 1.069 53 S CB 0.033 63.265 63.200 0.054 0.000 0.846 53 S HN 0.666 nan 8.310 nan 0.000 0.495 54 N N 1.064 119.833 118.700 0.115 0.000 2.725 54 N HA -0.153 4.587 4.740 -0.001 0.000 0.251 54 N C 0.736 176.404 175.510 0.264 0.000 1.031 54 N CA 1.237 54.384 53.050 0.161 0.000 0.720 54 N CB -1.285 37.277 38.487 0.125 0.000 0.930 54 N HN 0.915 nan 8.380 nan 0.000 0.543 55 T N -4.170 110.531 114.554 0.245 0.000 3.054 55 T HA 0.576 4.926 4.350 -0.001 0.000 0.255 55 T C 0.471 175.333 174.700 0.270 0.000 1.035 55 T CA 0.419 62.651 62.100 0.221 0.000 0.941 55 T CB 0.770 69.760 68.868 0.203 0.000 1.026 55 T HN 0.450 nan 8.240 nan 0.000 0.533 56 A N 1.188 124.203 122.820 0.325 0.000 2.449 56 A HA 0.830 5.149 4.320 -0.001 0.000 0.302 56 A C -0.655 177.095 177.584 0.277 0.000 1.048 56 A CA -0.760 51.457 52.037 0.300 0.000 0.708 56 A CB 1.922 20.979 19.000 0.095 0.000 1.274 56 A HN 0.930 nan 8.150 nan 0.000 0.410 57 V N -0.341 119.732 119.914 0.266 0.000 3.078 57 V HA 0.921 5.041 4.120 -0.001 0.000 0.311 57 V C -0.112 176.065 176.094 0.138 0.000 1.138 57 V CA -0.567 61.811 62.300 0.130 0.000 1.007 57 V CB 1.075 32.901 31.823 0.006 0.000 1.045 57 V HN 1.720 nan 8.190 nan 0.000 0.432 58 V N -0.657 119.331 119.914 0.123 0.000 2.732 58 V HA 0.905 5.025 4.120 -0.001 0.000 0.310 58 V C -0.147 176.062 176.094 0.192 0.000 1.053 58 V CA -0.447 61.969 62.300 0.193 0.000 0.957 58 V CB 1.244 33.198 31.823 0.219 0.000 1.018 58 V HN 1.594 nan 8.190 nan 0.000 0.452 59 C N 4.331 123.757 119.300 0.210 0.000 2.705 59 C HA 0.477 4.936 4.460 -0.001 0.000 0.369 59 C C -0.699 174.198 174.990 -0.156 0.000 1.069 59 C CA -0.254 58.812 59.018 0.079 0.000 1.260 59 C CB 1.068 28.879 27.740 0.119 0.000 1.764 59 C HN 1.123 nan 8.230 nan 0.000 0.469 60 Q N 3.300 122.885 119.800 -0.358 0.000 2.241 60 Q HA 0.764 5.103 4.340 -0.001 0.000 0.254 60 Q C -0.674 175.187 176.000 -0.232 0.000 0.917 60 Q CA 0.126 55.492 55.803 -0.728 0.000 0.919 60 Q CB 1.869 30.138 28.738 -0.781 0.000 1.237 60 Q HN 1.088 nan 8.270 nan 0.000 0.434 61 A N 3.535 126.279 122.820 -0.126 0.000 2.565 61 A HA 0.270 4.590 4.320 -0.001 0.000 0.298 61 A C -1.494 176.152 177.584 0.102 0.000 1.062 61 A CA -0.780 51.301 52.037 0.074 0.000 0.723 61 A CB 1.251 20.331 19.000 0.134 0.000 1.282 61 A HN 0.686 nan 8.150 nan 0.000 0.400 62 D N 1.698 122.090 120.400 -0.015 0.000 2.348 62 D HA 0.369 5.009 4.640 -0.001 0.000 0.253 62 D C 0.415 176.630 176.300 -0.142 0.000 1.161 62 D CA 0.082 53.911 54.000 -0.284 0.000 0.876 62 D CB 0.750 41.455 40.800 -0.158 0.000 1.160 62 D HN 0.405 nan 8.370 nan 0.000 0.459 63 L N 2.927 124.053 121.223 -0.162 0.000 2.700 63 L HA 0.134 4.473 4.340 -0.001 0.000 0.234 63 L C 0.704 177.541 176.870 -0.054 0.000 1.156 63 L CA -0.183 54.609 54.840 -0.078 0.000 0.946 63 L CB 0.060 42.079 42.059 -0.066 0.000 1.216 63 L HN 0.269 nan 8.230 nan 0.000 0.493 64 T N 0.735 115.247 114.554 -0.069 0.000 2.940 64 T HA -0.079 4.270 4.350 -0.001 0.000 0.309 64 T C 0.532 175.231 174.700 -0.002 0.000 1.056 64 T CA 0.059 62.149 62.100 -0.017 0.000 1.137 64 T CB 0.456 69.321 68.868 -0.004 0.000 0.976 64 T HN 0.264 nan 8.240 nan 0.000 0.547 65 N N 1.687 120.395 118.700 0.013 0.000 2.454 65 N HA 0.168 4.908 4.740 -0.001 0.000 0.260 65 N C -0.208 175.312 175.510 0.017 0.000 1.218 65 N CA 0.052 53.112 53.050 0.017 0.000 0.904 65 N CB 0.323 38.820 38.487 0.018 0.000 1.065 65 N HN 0.798 nan 8.380 nan 0.000 0.462 66 S N 1.965 117.675 115.700 0.017 0.000 2.656 66 S HA 0.073 4.543 4.470 -0.001 0.000 0.265 66 S C 0.660 175.271 174.600 0.017 0.000 1.132 66 S CA -0.825 57.385 58.200 0.016 0.000 0.819 66 S CB 0.388 63.597 63.200 0.015 0.000 1.119 66 S HN 0.719 nan 8.310 nan 0.000 0.476 67 N N 0.834 119.544 118.700 0.015 0.000 2.289 67 N HA -0.130 4.609 4.740 -0.001 0.000 0.184 67 N C 1.634 177.152 175.510 0.014 0.000 1.016 67 N CA 1.992 55.050 53.050 0.015 0.000 0.872 67 N CB -0.981 37.514 38.487 0.012 0.000 0.973 67 N HN 1.206 nan 8.380 nan 0.000 0.433 68 V N -2.937 116.984 119.914 0.012 0.000 3.647 68 V HA 0.212 4.331 4.120 -0.001 0.000 0.279 68 V C 2.086 178.184 176.094 0.008 0.000 1.314 68 V CA -0.089 62.216 62.300 0.009 0.000 1.125 68 V CB -0.680 31.148 31.823 0.009 0.000 0.907 68 V HN 0.058 nan 8.190 nan 0.000 0.434 69 L N 1.428 122.657 121.223 0.011 0.000 2.056 69 L HA 0.139 4.478 4.340 -0.001 0.000 0.207 69 L C -0.011 176.862 176.870 0.006 0.000 1.078 69 L CA 2.320 57.164 54.840 0.007 0.000 0.749 69 L CB -1.454 40.613 42.059 0.014 0.000 0.901 69 L HN 0.258 nan 8.230 nan 0.000 0.433 70 P HA -0.213 nan 4.420 nan 0.000 0.215 70 P C 1.592 178.886 177.300 -0.009 0.000 1.157 70 P CA 2.223 65.325 63.100 0.003 0.000 0.874 70 P CB -0.233 31.475 31.700 0.014 0.000 0.790 71 A N -0.753 122.065 122.820 -0.005 0.000 1.908 71 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 71 A C 2.384 179.965 177.584 -0.006 0.000 1.181 71 A CA 2.379 54.412 52.037 -0.007 0.000 0.627 71 A CB -1.595 17.403 19.000 -0.003 0.000 0.818 71 A HN 0.146 nan 8.150 nan 0.000 0.445 72 S N -0.994 114.703 115.700 -0.004 0.000 2.368 72 S HA -0.185 4.285 4.470 -0.001 0.000 0.225 72 S C 1.948 176.543 174.600 -0.010 0.000 1.030 72 S CA 1.407 59.605 58.200 -0.003 0.000 0.999 72 S CB -0.667 62.530 63.200 -0.004 0.000 0.844 72 S HN 0.728 nan 8.310 nan 0.000 0.459 73 C N 1.431 120.718 119.300 -0.021 0.000 2.440 73 C HA -0.026 4.433 4.460 -0.001 0.000 0.278 73 C C 2.657 177.639 174.990 -0.014 0.000 1.295 73 C CA 0.477 59.476 59.018 -0.031 0.000 1.738 73 C CB -1.179 26.535 27.740 -0.043 0.000 1.987 73 C HN 0.671 nan 8.230 nan 0.000 0.492 74 E N 0.993 121.184 120.200 -0.016 0.000 2.085 74 E HA -0.279 4.071 4.350 -0.001 0.000 0.194 74 E C 2.035 178.639 176.600 0.008 0.000 0.994 74 E CA 1.546 57.938 56.400 -0.012 0.000 0.801 74 E CB -0.100 29.585 29.700 -0.026 0.000 0.743 74 E HN 0.576 nan 8.360 nan 0.000 0.453 75 E N 0.592 120.798 120.200 0.009 0.000 2.150 75 E HA -0.120 4.230 4.350 -0.001 0.000 0.193 75 E C 1.828 178.454 176.600 0.042 0.000 0.985 75 E CA 0.869 57.281 56.400 0.021 0.000 0.814 75 E CB -0.198 29.510 29.700 0.014 0.000 0.752 75 E HN 0.395 nan 8.360 nan 0.000 0.466 76 I N 0.277 120.872 120.570 0.041 0.000 2.179 76 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 76 I C 1.839 178.015 176.117 0.098 0.000 1.088 76 I CA 0.620 61.956 61.300 0.060 0.000 1.357 76 I CB -0.236 37.773 38.000 0.015 0.000 1.051 76 I HN 0.183 nan 8.210 nan 0.000 0.409 77 I N 0.756 121.394 120.570 0.113 0.000 2.202 77 I HA -0.235 3.935 4.170 -0.001 0.000 0.242 77 I C 2.148 178.431 176.117 0.276 0.000 1.091 77 I CA 1.483 62.905 61.300 0.202 0.000 1.368 77 I CB -1.723 36.396 38.000 0.199 0.000 1.058 77 I HN 0.271 nan 8.210 nan 0.000 0.410 78 N N 1.218 120.016 118.700 0.164 0.000 2.091 78 N HA -0.169 4.571 4.740 -0.001 0.000 0.193 78 N C 1.981 177.580 175.510 0.148 0.000 1.021 78 N CA 1.661 54.793 53.050 0.137 0.000 0.862 78 N CB -0.441 38.073 38.487 0.044 0.000 1.018 78 N HN 0.222 nan 8.380 nan 0.000 0.429 79 S N -0.746 115.014 115.700 0.101 0.000 2.423 79 S HA -0.095 4.374 4.470 -0.001 0.000 0.231 79 S C 2.165 176.774 174.600 0.015 0.000 1.014 79 S CA 0.559 58.788 58.200 0.048 0.000 0.965 79 S CB -0.417 62.810 63.200 0.046 0.000 0.785 79 S HN 0.539 nan 8.310 nan 0.000 0.495 80 C N 0.651 120.002 119.300 0.085 0.000 2.466 80 C HA 0.045 4.505 4.460 -0.001 0.000 0.278 80 C C 2.183 177.149 174.990 -0.041 0.000 1.288 80 C CA 0.336 59.386 59.018 0.053 0.000 1.722 80 C CB -1.527 26.257 27.740 0.074 0.000 2.017 80 C HN 0.585 nan 8.230 nan 0.000 0.488 81 F N 0.905 120.868 119.950 0.022 0.000 2.146 81 F HA 0.003 4.529 4.527 -0.001 0.000 0.298 81 F C 2.608 178.386 175.800 -0.037 0.000 1.096 81 F CA 1.772 59.776 58.000 0.007 0.000 1.275 81 F CB -0.610 38.383 39.000 -0.011 0.000 1.008 81 F HN 0.166 nan 8.300 nan 0.000 0.480 82 R N 0.646 121.211 120.500 0.108 0.000 2.094 82 R HA -0.219 4.121 4.340 -0.001 0.000 0.239 82 R C 2.274 178.504 176.300 -0.116 0.000 1.137 82 R CA 1.733 57.832 56.100 -0.002 0.000 0.943 82 R CB -0.572 29.715 30.300 -0.022 0.000 0.850 82 R HN 0.281 nan 8.270 nan 0.000 0.433 83 A N -0.587 122.050 122.820 -0.306 0.000 1.897 83 A HA -0.028 4.291 4.320 -0.001 0.000 0.215 83 A C 1.493 178.712 177.584 -0.610 0.000 1.181 83 A CA 1.068 52.709 52.037 -0.661 0.000 0.620 83 A CB -0.111 18.116 19.000 -1.288 0.000 0.821 83 A HN 0.465 nan 8.150 nan 0.000 0.443 84 F N -2.485 117.462 119.950 -0.006 0.000 2.798 84 F HA 0.385 4.911 4.527 -0.001 0.000 0.328 84 F C 1.659 177.428 175.800 -0.051 0.000 1.098 84 F CA 0.281 58.261 58.000 -0.032 0.000 1.172 84 F CB 0.770 39.738 39.000 -0.054 0.000 1.072 84 F HN 0.345 nan 8.300 nan 0.000 0.555 85 G N 2.177 111.033 108.800 0.095 0.000 2.168 85 G HA2 -0.301 3.659 3.960 -0.001 0.000 0.263 85 G HA3 -0.301 3.659 3.960 -0.001 0.000 0.263 85 G C 0.167 175.100 174.900 0.054 0.000 0.977 85 G CA 0.463 45.631 45.100 0.114 0.000 0.659 85 G HN 0.550 nan 8.290 nan 0.000 0.533 86 R N -2.418 117.924 120.500 -0.264 0.000 2.728 86 R HA 0.628 4.967 4.340 -0.001 0.000 0.274 86 R C -1.541 174.279 176.300 -0.799 0.000 1.032 86 R CA -0.447 55.341 56.100 -0.519 0.000 0.866 86 R CB 0.769 30.980 30.300 -0.147 0.000 1.263 86 R HN 0.730 nan 8.270 nan 0.000 0.475 87 C N 1.953 120.797 119.300 -0.760 0.000 2.571 87 C HA 0.410 4.869 4.460 -0.001 0.000 0.343 87 C C -0.332 174.623 174.990 -0.059 0.000 1.082 87 C CA -0.328 58.469 59.018 -0.368 0.000 1.339 87 C CB 0.385 27.873 27.740 -0.418 0.000 1.893 87 C HN 1.024 nan 8.230 nan 0.000 0.445 88 D N 2.092 122.562 120.400 0.116 0.000 2.338 88 D HA 0.200 4.840 4.640 -0.001 0.000 0.208 88 D C 0.071 176.604 176.300 0.388 0.000 0.997 88 D CA 0.761 54.897 54.000 0.227 0.000 0.880 88 D CB 0.536 41.443 40.800 0.178 0.000 0.980 88 D HN 0.380 nan 8.370 nan 0.000 0.509 89 V N 1.252 121.353 119.914 0.311 0.000 2.760 89 V HA 0.413 4.533 4.120 -0.001 0.000 0.309 89 V C -1.442 174.648 176.094 -0.006 0.000 1.077 89 V CA -0.993 61.359 62.300 0.088 0.000 0.910 89 V CB 2.587 34.374 31.823 -0.059 0.000 1.008 89 V HN -0.048 nan 8.190 nan 0.000 0.424 90 L N 6.014 127.078 121.223 -0.266 0.000 2.356 90 L HA 0.773 5.113 4.340 -0.001 0.000 0.277 90 L C -0.837 175.905 176.870 -0.212 0.000 0.996 90 L CA -0.132 54.557 54.840 -0.252 0.000 0.822 90 L CB 1.928 43.705 42.059 -0.469 0.000 1.256 90 L HN 0.429 nan 8.230 nan 0.000 0.413 91 V N 5.181 125.016 119.914 -0.131 0.000 2.334 91 V HA 0.441 4.560 4.120 -0.001 0.000 0.281 91 V C -0.202 175.844 176.094 -0.080 0.000 1.016 91 V CA -0.722 61.514 62.300 -0.107 0.000 0.832 91 V CB 1.114 32.885 31.823 -0.087 0.000 0.999 91 V HN 0.711 nan 8.190 nan 0.000 0.439 92 N N 4.061 122.709 118.700 -0.086 0.000 2.482 92 N HA 0.115 4.854 4.740 -0.001 0.000 0.242 92 N C 0.670 176.156 175.510 -0.040 0.000 1.100 92 N CA 0.140 53.151 53.050 -0.065 0.000 0.946 92 N CB 0.987 39.432 38.487 -0.069 0.000 1.227 92 N HN 0.805 nan 8.380 nan 0.000 0.508 93 N N 1.319 120.009 118.700 -0.017 0.000 2.445 93 N HA 0.072 4.812 4.740 -0.001 0.000 0.204 93 N C 0.127 175.658 175.510 0.035 0.000 1.098 93 N CA -0.221 52.832 53.050 0.004 0.000 0.859 93 N CB 0.342 38.835 38.487 0.010 0.000 1.249 93 N HN 0.383 nan 8.380 nan 0.000 0.462 94 A N 0.288 123.142 122.820 0.057 0.000 2.531 94 A HA 0.450 4.770 4.320 -0.001 0.000 0.236 94 A C -0.003 177.633 177.584 0.087 0.000 1.062 94 A CA 0.306 52.403 52.037 0.100 0.000 0.760 94 A CB 0.038 19.125 19.000 0.144 0.000 0.995 94 A HN 0.275 nan 8.150 nan 0.000 0.501 95 S N 0.496 116.268 115.700 0.119 0.000 2.563 95 S HA 0.593 5.063 4.470 -0.001 0.000 0.279 95 S C -0.561 174.156 174.600 0.195 0.000 1.155 95 S CA 0.057 58.345 58.200 0.147 0.000 0.928 95 S CB 0.995 64.287 63.200 0.153 0.000 1.107 95 S HN 1.974 nan 8.310 nan 0.000 0.462 96 A N 3.354 126.298 122.820 0.207 0.000 2.327 96 A HA 0.830 5.149 4.320 -0.001 0.000 0.283 96 A C -0.824 176.925 177.584 0.275 0.000 1.127 96 A CA -0.417 51.761 52.037 0.235 0.000 0.810 96 A CB 0.186 19.296 19.000 0.184 0.000 1.066 96 A HN 1.296 nan 8.150 nan 0.000 0.492 97 F N 3.683 123.664 119.950 0.050 0.000 3.051 97 F HA 0.552 5.078 4.527 -0.002 0.000 0.363 97 F C -1.485 174.382 175.800 0.112 0.000 1.257 97 F CA -0.529 57.426 58.000 -0.076 0.000 1.126 97 F CB 0.914 39.803 39.000 -0.185 0.000 1.476 97 F HN 0.729 nan 8.300 nan 0.000 0.576 98 Y N 3.868 123.967 120.300 -0.334 0.000 2.624 98 Y HA 0.751 5.300 4.550 -0.000 0.000 0.334 98 Y C -3.211 172.171 175.900 -0.862 0.000 1.155 98 Y CA -3.090 54.720 58.100 -0.483 0.000 1.046 98 Y CB 0.591 38.908 38.460 -0.238 0.000 1.316 98 Y HN 0.186 nan 8.280 nan 0.000 0.457 99 P HA 0.221 nan 4.420 nan 0.000 0.275 99 P C -0.455 176.600 177.300 -0.408 0.000 1.228 99 P CA -0.115 62.271 63.100 -1.190 0.000 0.786 99 P CB 1.297 32.461 31.700 -0.893 0.000 0.927 100 T N -1.200 113.155 114.554 -0.332 0.000 3.209 100 T HA 0.416 4.766 4.350 -0.001 0.000 0.366 100 T C -2.798 171.848 174.700 -0.091 0.000 1.293 100 T CA -2.171 59.855 62.100 -0.123 0.000 1.417 100 T CB -0.004 68.819 68.868 -0.074 0.000 1.013 100 T HN 0.098 nan 8.240 nan 0.000 0.572 101 P HA 0.243 nan 4.420 nan 0.000 0.267 101 P C 0.855 178.145 177.300 -0.018 0.000 1.200 101 P CA -0.524 62.552 63.100 -0.040 0.000 0.772 101 P CB 0.807 32.486 31.700 -0.034 0.000 0.855 102 L N 1.423 122.643 121.223 -0.004 0.000 2.313 102 L HA 0.016 4.355 4.340 -0.001 0.000 0.214 102 L C 1.172 178.042 176.870 0.001 0.000 1.119 102 L CA 0.662 55.503 54.840 0.002 0.000 0.809 102 L CB -0.252 41.812 42.059 0.009 0.000 0.933 102 L HN 0.280 nan 8.230 nan 0.000 0.449 114 K N 2.289 122.654 120.400 -0.059 0.000 2.448 114 K HA 0.378 4.697 4.320 -0.001 0.000 0.278 114 K C 0.973 177.566 176.600 -0.012 0.000 1.009 114 K CA 0.435 56.699 56.287 -0.038 0.000 0.995 114 K CB 0.735 33.200 32.500 -0.058 0.000 0.917 114 K HN 0.310 nan 8.250 nan 0.000 0.481 115 T N -1.197 113.358 114.554 0.002 0.000 2.868 115 T HA 0.017 4.367 4.350 -0.001 0.000 0.292 115 T C 1.268 175.982 174.700 0.023 0.000 1.028 115 T CA -0.904 61.202 62.100 0.009 0.000 1.059 115 T CB 1.345 70.218 68.868 0.010 0.000 0.991 115 T HN 0.300 nan 8.240 nan 0.000 0.531 116 V N 1.804 121.730 119.914 0.020 0.000 2.407 116 V HA -0.163 3.957 4.120 -0.001 0.000 0.248 116 V C 2.845 178.957 176.094 0.031 0.000 1.055 116 V CA 2.441 64.757 62.300 0.027 0.000 1.049 116 V CB -0.952 30.880 31.823 0.016 0.000 0.662 116 V HN 1.037 nan 8.190 nan 0.000 0.455 117 E N -0.886 119.328 120.200 0.024 0.000 2.110 117 E HA -0.228 4.121 4.350 -0.001 0.000 0.193 117 E C 1.990 178.611 176.600 0.036 0.000 0.988 117 E CA 2.027 58.442 56.400 0.024 0.000 0.804 117 E CB -1.052 28.658 29.700 0.017 0.000 0.745 117 E HN 0.589 nan 8.360 nan 0.000 0.458 118 T N 1.563 116.143 114.554 0.043 0.000 2.777 118 T HA -0.120 4.230 4.350 -0.001 0.000 0.266 118 T C 1.977 176.736 174.700 0.099 0.000 1.040 118 T CA 1.541 63.677 62.100 0.059 0.000 1.141 118 T CB -0.124 68.773 68.868 0.048 0.000 0.868 118 T HN 0.276 nan 8.240 nan 0.000 0.444 119 Q N 0.401 120.272 119.800 0.118 0.000 2.084 119 Q HA -0.076 4.263 4.340 -0.001 0.000 0.202 119 Q C 2.574 178.629 176.000 0.092 0.000 0.978 119 Q CA 1.172 57.086 55.803 0.185 0.000 0.844 119 Q CB -0.498 28.350 28.738 0.184 0.000 0.898 119 Q HN 0.333 nan 8.270 nan 0.000 0.426 120 V N 1.258 121.204 119.914 0.054 0.000 2.255 120 V HA -0.337 3.783 4.120 -0.001 0.000 0.247 120 V C 2.341 178.453 176.094 0.030 0.000 1.051 120 V CA 1.992 64.308 62.300 0.027 0.000 1.018 120 V CB -1.129 30.706 31.823 0.019 0.000 0.641 120 V HN 0.441 nan 8.190 nan 0.000 0.445 121 A N -0.588 122.256 122.820 0.041 0.000 1.908 121 A HA -0.274 4.045 4.320 -0.001 0.000 0.218 121 A C 2.194 179.805 177.584 0.046 0.000 1.181 121 A CA 2.162 54.222 52.037 0.038 0.000 0.627 121 A CB -0.482 18.542 19.000 0.040 0.000 0.818 121 A HN 0.660 nan 8.150 nan 0.000 0.445 122 E N -0.510 119.736 120.200 0.078 0.000 2.046 122 E HA -0.059 4.290 4.350 -0.001 0.000 0.190 122 E C 2.047 178.685 176.600 0.063 0.000 0.982 122 E CA 1.035 57.494 56.400 0.099 0.000 0.800 122 E CB -0.218 29.606 29.700 0.207 0.000 0.756 122 E HN 0.599 nan 8.360 nan 0.000 0.449 123 L N 0.747 121.982 121.223 0.020 0.000 2.072 123 L HA -0.126 4.214 4.340 -0.001 0.000 0.205 123 L C 2.301 179.176 176.870 0.008 0.000 1.079 123 L CA 0.505 55.333 54.840 -0.020 0.000 0.752 123 L CB -0.151 41.846 42.059 -0.103 0.000 0.906 123 L HN 0.190 nan 8.230 nan 0.000 0.436 124 I N -0.253 120.319 120.570 0.003 0.000 2.500 124 I HA -0.065 4.105 4.170 -0.001 0.000 0.252 124 I C 2.581 178.701 176.117 0.005 0.000 1.142 124 I CA 1.261 62.559 61.300 -0.003 0.000 1.451 124 I CB -1.854 36.141 38.000 -0.008 0.000 1.093 124 I HN 0.194 nan 8.210 nan 0.000 0.430 125 G N 1.550 110.359 108.800 0.015 0.000 2.453 125 G HA2 -0.282 3.678 3.960 -0.001 0.000 0.215 125 G HA3 -0.282 3.678 3.960 -0.001 0.000 0.215 125 G C 1.760 176.670 174.900 0.017 0.000 1.201 125 G CA 1.903 47.014 45.100 0.018 0.000 0.784 125 G HN 0.447 nan 8.290 nan 0.000 0.545 126 T N -0.630 113.939 114.554 0.024 0.000 2.708 126 T HA -0.109 4.240 4.350 -0.001 0.000 0.266 126 T C 2.041 176.755 174.700 0.025 0.000 1.037 126 T CA 1.487 63.604 62.100 0.028 0.000 1.146 126 T CB -0.333 68.573 68.868 0.062 0.000 0.865 126 T HN 0.215 nan 8.240 nan 0.000 0.435 127 N N 1.274 119.988 118.700 0.024 0.000 2.446 127 N HA 0.280 5.019 4.740 -0.001 0.000 0.179 127 N C 1.575 177.074 175.510 -0.018 0.000 1.054 127 N CA 1.038 54.088 53.050 -0.001 0.000 0.905 127 N CB 0.233 38.702 38.487 -0.030 0.000 0.973 127 N HN 0.681 nan 8.380 nan 0.000 0.448 128 A N -0.011 122.807 122.820 -0.003 0.000 1.786 128 A HA 0.293 4.612 4.320 -0.001 0.000 0.208 128 A C 1.838 179.450 177.584 0.047 0.000 1.787 128 A CA -0.227 51.813 52.037 0.005 0.000 1.125 128 A CB -0.133 18.856 19.000 -0.018 0.000 1.082 128 A HN -0.008 nan 8.150 nan 0.000 0.534 129 I N 0.897 121.492 120.570 0.043 0.000 2.202 129 I HA -0.186 3.983 4.170 -0.001 0.000 0.242 129 I C 2.919 179.120 176.117 0.139 0.000 1.091 129 I CA 1.257 62.614 61.300 0.095 0.000 1.368 129 I CB -0.344 37.689 38.000 0.055 0.000 1.058 129 I HN 0.367 nan 8.210 nan 0.000 0.410 130 A N 1.480 124.337 122.820 0.062 0.000 1.865 130 A HA -0.119 4.200 4.320 -0.001 0.000 0.217 130 A C 0.098 177.689 177.584 0.012 0.000 1.191 130 A CA 1.748 53.798 52.037 0.022 0.000 0.623 130 A CB -1.982 17.004 19.000 -0.023 0.000 0.826 130 A HN 0.251 nan 8.150 nan 0.000 0.444 131 P HA -0.207 nan 4.420 nan 0.000 0.216 131 P C 1.497 178.818 177.300 0.036 0.000 1.154 131 P CA 1.397 64.499 63.100 0.003 0.000 0.865 131 P CB -0.197 31.506 31.700 0.007 0.000 0.789 132 F N 0.205 120.133 119.950 -0.037 0.000 2.102 132 F HA -0.176 4.352 4.527 0.001 0.000 0.298 132 F C 1.931 177.721 175.800 -0.016 0.000 1.105 132 F CA 1.569 59.554 58.000 -0.025 0.000 1.239 132 F CB -1.018 37.971 39.000 -0.020 0.000 0.991 132 F HN -0.252 nan 8.300 nan 0.000 0.474 133 L N -0.162 120.957 121.223 -0.174 0.000 2.093 133 L HA -0.191 4.149 4.340 -0.001 0.000 0.208 133 L C 2.497 179.248 176.870 -0.199 0.000 1.085 133 L CA 0.987 55.664 54.840 -0.272 0.000 0.755 133 L CB -0.779 41.249 42.059 -0.053 0.000 0.904 133 L HN 0.236 nan 8.230 nan 0.000 0.435 134 L N -0.775 120.379 121.223 -0.114 0.000 2.083 134 L HA -0.185 4.155 4.340 -0.001 0.000 0.209 134 L C 2.622 179.462 176.870 -0.049 0.000 1.083 134 L CA 1.348 56.148 54.840 -0.066 0.000 0.752 134 L CB -0.795 41.225 42.059 -0.064 0.000 0.899 134 L HN 0.241 nan 8.230 nan 0.000 0.433 135 T N -0.456 114.030 114.554 -0.113 0.000 2.746 135 T HA -0.199 4.150 4.350 -0.001 0.000 0.267 135 T C 1.950 176.600 174.700 -0.084 0.000 1.039 135 T CA 1.390 63.433 62.100 -0.095 0.000 1.142 135 T CB -0.152 68.650 68.868 -0.112 0.000 0.866 135 T HN 0.213 nan 8.240 nan 0.000 0.444 136 M N 0.964 120.409 119.600 -0.259 0.000 2.065 136 M HA -0.121 4.359 4.480 -0.001 0.000 0.259 136 M C 2.711 178.936 176.300 -0.123 0.000 1.069 136 M CA 1.498 56.645 55.300 -0.255 0.000 1.110 136 M CB -0.505 31.848 32.600 -0.412 0.000 1.328 136 M HN 0.157 nan 8.290 nan 0.000 0.405 137 S N 0.188 115.834 115.700 -0.090 0.000 2.368 137 S HA -0.140 4.330 4.470 -0.001 0.000 0.225 137 S C 1.604 176.219 174.600 0.025 0.000 1.030 137 S CA 1.214 59.390 58.200 -0.040 0.000 0.999 137 S CB -0.493 62.695 63.200 -0.021 0.000 0.844 137 S HN 0.423 nan 8.310 nan 0.000 0.459 138 F N 2.502 122.421 119.950 -0.052 0.000 2.102 138 F HA -0.149 4.378 4.527 -0.000 0.000 0.298 138 F C 2.321 178.107 175.800 -0.024 0.000 1.105 138 F CA 1.292 59.296 58.000 0.007 0.000 1.239 138 F CB -0.620 38.375 39.000 -0.008 0.000 0.991 138 F HN 0.182 nan 8.300 nan 0.000 0.474 139 A N -0.332 122.561 122.820 0.121 0.000 1.898 139 A HA -0.230 4.090 4.320 -0.001 0.000 0.216 139 A C 2.065 179.518 177.584 -0.218 0.000 1.181 139 A CA 1.645 53.645 52.037 -0.062 0.000 0.620 139 A CB -0.995 17.968 19.000 -0.062 0.000 0.819 139 A HN 0.524 nan 8.150 nan 0.000 0.442 140 Q N -0.325 119.369 119.800 -0.177 0.000 2.170 140 Q HA -0.102 4.238 4.340 -0.001 0.000 0.203 140 Q C 1.862 177.737 176.000 -0.209 0.000 0.976 140 Q CA 1.381 57.071 55.803 -0.187 0.000 0.858 140 Q CB -0.132 28.518 28.738 -0.147 0.000 0.907 140 Q HN 0.452 nan 8.270 nan 0.000 0.433 141 R N 0.060 120.419 120.500 -0.236 0.000 2.313 141 R HA 0.089 4.429 4.340 -0.001 0.000 0.199 141 R C 0.255 176.401 176.300 -0.256 0.000 0.958 141 R CA 0.207 56.108 56.100 -0.331 0.000 1.047 141 R CB 0.089 30.117 30.300 -0.453 0.000 0.955 141 R HN 0.373 nan 8.270 nan 0.000 0.481 154 L N 1.489 122.784 121.223 0.120 0.000 2.292 154 L HA 0.709 5.048 4.340 -0.001 0.000 0.284 154 L C 0.458 177.424 176.870 0.159 0.000 1.065 154 L CA -0.352 54.610 54.840 0.204 0.000 0.806 154 L CB 1.341 43.548 42.059 0.247 0.000 1.175 154 L HN 0.582 nan 8.230 nan 0.000 0.431 155 S N 3.217 118.989 115.700 0.121 0.000 2.588 155 S HA 0.734 5.204 4.470 -0.001 0.000 0.269 155 S C -1.040 173.440 174.600 -0.199 0.000 1.157 155 S CA -0.900 57.285 58.200 -0.024 0.000 0.824 155 S CB 1.660 64.839 63.200 -0.036 0.000 1.126 155 S HN 0.401 nan 8.310 nan 0.000 0.464 156 I N 1.373 121.802 120.570 -0.234 0.000 2.509 156 I HA 0.618 4.788 4.170 -0.001 0.000 0.293 156 I C -1.177 174.834 176.117 -0.176 0.000 1.020 156 I CA -1.135 59.984 61.300 -0.301 0.000 1.088 156 I CB 2.210 40.000 38.000 -0.349 0.000 1.267 156 I HN 0.512 nan 8.210 nan 0.000 0.430 157 V N 5.085 124.903 119.914 -0.161 0.000 2.483 157 V HA 0.420 4.540 4.120 -0.001 0.000 0.297 157 V C -0.548 175.488 176.094 -0.097 0.000 1.027 157 V CA -0.777 61.458 62.300 -0.109 0.000 0.855 157 V CB 1.753 33.519 31.823 -0.094 0.000 0.995 157 V HN 0.625 nan 8.190 nan 0.000 0.424 158 N N 4.227 122.881 118.700 -0.077 0.000 2.408 158 N HA 0.443 5.182 4.740 -0.001 0.000 0.280 158 N C -0.859 174.617 175.510 -0.056 0.000 1.002 158 N CA -0.604 52.406 53.050 -0.066 0.000 0.907 158 N CB 2.245 40.696 38.487 -0.060 0.000 1.161 158 N HN 0.423 nan 8.380 nan 0.000 0.488 159 L N 2.605 123.798 121.223 -0.050 0.000 2.342 159 L HA 0.229 4.569 4.340 -0.001 0.000 0.285 159 L C 0.635 177.472 176.870 -0.055 0.000 1.095 159 L CA 0.006 54.818 54.840 -0.047 0.000 0.843 159 L CB -0.481 41.555 42.059 -0.037 0.000 1.201 159 L HN 0.538 nan 8.230 nan 0.000 0.445 160 C N 2.534 121.796 119.300 -0.064 0.000 2.446 160 C HA 0.520 4.980 4.460 -0.001 0.000 0.386 160 C C 0.461 175.399 174.990 -0.087 0.000 2.622 160 C CA -0.569 58.398 59.018 -0.086 0.000 1.823 160 C CB 1.700 29.388 27.740 -0.087 0.000 2.233 160 C HN 0.726 nan 8.230 nan 0.000 0.404 161 D N -1.100 119.237 120.400 -0.105 0.000 2.763 161 D HA 0.421 5.060 4.640 -0.001 0.000 0.235 161 D C 0.241 176.487 176.300 -0.089 0.000 1.334 161 D CA -0.178 53.769 54.000 -0.088 0.000 0.950 161 D CB 1.781 42.536 40.800 -0.074 0.000 1.433 161 D HN 0.544 nan 8.370 nan 0.000 0.580 162 A N 3.974 126.753 122.820 -0.070 0.000 2.019 162 A HA -0.103 4.217 4.320 -0.001 0.000 0.219 162 A C 1.580 179.142 177.584 -0.037 0.000 1.164 162 A CA 0.992 52.998 52.037 -0.052 0.000 0.644 162 A CB -0.152 18.823 19.000 -0.041 0.000 0.805 162 A HN 0.580 nan 8.150 nan 0.000 0.449 163 M N -0.405 119.176 119.600 -0.032 0.000 2.493 163 M HA 0.136 4.615 4.480 -0.001 0.000 0.244 163 M C 1.564 177.871 176.300 0.012 0.000 1.182 163 M CA 0.109 55.412 55.300 0.005 0.000 0.981 163 M CB -0.456 32.152 32.600 0.014 0.000 1.551 163 M HN 0.238 nan 8.290 nan 0.000 0.476 164 V N 1.389 121.272 119.914 -0.051 0.000 2.568 164 V HA -0.219 3.901 4.120 -0.001 0.000 0.253 164 V C 1.204 177.313 176.094 0.024 0.000 1.072 164 V CA 1.985 64.220 62.300 -0.109 0.000 1.084 164 V CB -0.140 31.455 31.823 -0.381 0.000 0.676 164 V HN 0.384 nan 8.190 nan 0.000 0.469 165 D N -0.754 119.675 120.400 0.049 0.000 2.349 165 D HA 0.114 4.753 4.640 -0.001 0.000 0.214 165 D C 0.639 177.001 176.300 0.104 0.000 1.063 165 D CA 0.227 54.298 54.000 0.118 0.000 0.847 165 D CB 0.428 41.282 40.800 0.091 0.000 0.933 165 D HN 0.539 nan 8.370 nan 0.000 0.513 166 Q N 1.217 121.075 119.800 0.096 0.000 3.075 166 Q HA 0.216 4.556 4.340 -0.001 0.000 0.318 166 Q C -2.302 173.773 176.000 0.124 0.000 0.907 166 Q CA -1.208 54.658 55.803 0.104 0.000 0.882 166 Q CB 2.071 30.868 28.738 0.098 0.000 1.386 166 Q HN 0.090 nan 8.270 nan 0.000 0.408 170 A N 3.204 126.156 122.820 0.220 0.000 2.945 170 A HA -0.168 4.152 4.320 -0.001 0.000 0.251 170 A C -0.472 177.112 177.584 -0.000 0.000 1.355 170 A CA 1.506 53.601 52.037 0.097 0.000 0.905 170 A CB -2.606 16.408 19.000 0.023 0.000 1.104 170 A HN 1.055 nan 8.150 nan 0.000 0.733 171 F N 0.385 120.363 119.950 0.047 0.000 2.923 171 F HA 0.315 4.840 4.527 -0.002 0.000 0.314 171 F C 1.700 177.565 175.800 0.109 0.000 1.196 171 F CA 0.627 58.661 58.000 0.056 0.000 1.320 171 F CB 0.328 39.380 39.000 0.087 0.000 0.953 171 F HN 0.181 nan 8.300 nan 0.000 0.505 172 S N 0.311 116.105 115.700 0.158 0.000 2.359 172 S HA -0.206 4.263 4.470 -0.001 0.000 0.223 172 S C 2.255 176.915 174.600 0.102 0.000 1.039 172 S CA 1.511 59.781 58.200 0.116 0.000 1.042 172 S CB -0.270 62.964 63.200 0.057 0.000 0.915 172 S HN 0.457 nan 8.310 nan 0.000 0.439 173 L N -0.333 120.927 121.223 0.061 0.000 2.056 173 L HA -0.130 4.210 4.340 -0.001 0.000 0.207 173 L C 2.340 179.252 176.870 0.071 0.000 1.078 173 L CA 1.520 56.381 54.840 0.034 0.000 0.749 173 L CB -0.537 41.514 42.059 -0.013 0.000 0.901 173 L HN 0.375 nan 8.230 nan 0.000 0.433 174 Y N 0.937 121.247 120.300 0.016 0.000 2.128 174 Y HA -0.340 4.209 4.550 -0.001 0.000 0.284 174 Y C 2.538 178.513 175.900 0.126 0.000 1.154 174 Y CA 2.118 60.274 58.100 0.094 0.000 1.149 174 Y CB -0.508 38.105 38.460 0.255 0.000 0.976 174 Y HN 0.220 nan 8.280 nan 0.000 0.505 175 N N -0.142 118.621 118.700 0.105 0.000 2.166 175 N HA -0.217 4.522 4.740 -0.001 0.000 0.186 175 N C 1.833 177.377 175.510 0.057 0.000 1.019 175 N CA 1.779 54.854 53.050 0.042 0.000 0.856 175 N CB -0.188 38.426 38.487 0.212 0.000 0.993 175 N HN 0.476 nan 8.380 nan 0.000 0.426 176 M N 0.115 119.743 119.600 0.046 0.000 2.086 176 M HA -0.068 4.411 4.480 -0.001 0.000 0.261 176 M C 2.383 178.682 176.300 -0.002 0.000 1.067 176 M CA 1.682 57.000 55.300 0.030 0.000 1.116 176 M CB -0.550 32.051 32.600 0.003 0.000 1.348 176 M HN 0.193 nan 8.290 nan 0.000 0.407 177 G N 0.563 109.326 108.800 -0.061 0.000 2.446 177 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.217 177 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.217 177 G C 1.677 176.497 174.900 -0.133 0.000 1.168 177 G CA 0.858 45.903 45.100 -0.091 0.000 0.771 177 G HN 0.235 nan 8.290 nan 0.000 0.551 178 K N 0.075 120.322 120.400 -0.256 0.000 2.148 178 K HA -0.015 4.305 4.320 -0.001 0.000 0.204 178 K C 2.087 178.580 176.600 -0.179 0.000 1.050 178 K CA 0.654 56.778 56.287 -0.272 0.000 0.942 178 K CB -0.567 31.667 32.500 -0.443 0.000 0.724 178 K HN 0.423 nan 8.250 nan 0.000 0.446 179 H N 0.553 119.548 119.070 -0.124 0.000 2.321 179 H HA -0.041 4.516 4.556 0.002 0.000 0.300 179 H C 1.941 177.230 175.328 -0.065 0.000 1.087 179 H CA 1.606 57.608 56.048 -0.076 0.000 1.319 179 H CB 0.071 29.799 29.762 -0.057 0.000 1.379 179 H HN 0.183 nan 8.280 nan 0.000 0.501 180 A N 1.053 123.907 122.820 0.057 0.000 1.948 180 A HA -0.174 4.146 4.320 -0.001 0.000 0.220 180 A C 2.486 180.062 177.584 -0.013 0.000 1.177 180 A CA 1.486 53.526 52.037 0.005 0.000 0.636 180 A CB -0.762 18.226 19.000 -0.021 0.000 0.815 180 A HN 0.305 nan 8.150 nan 0.000 0.449 181 L N -0.301 120.901 121.223 -0.034 0.000 2.141 181 L HA -0.062 4.277 4.340 -0.001 0.000 0.209 181 L C 2.352 179.200 176.870 -0.037 0.000 1.094 181 L CA 1.528 56.345 54.840 -0.038 0.000 0.763 181 L CB -0.380 41.641 42.059 -0.064 0.000 0.908 181 L HN 0.156 nan 8.230 nan 0.000 0.437 182 V N -0.142 119.743 119.914 -0.048 0.000 2.295 182 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 182 V C 2.615 178.703 176.094 -0.010 0.000 1.049 182 V CA 1.769 64.046 62.300 -0.039 0.000 1.024 182 V CB -1.612 30.178 31.823 -0.055 0.000 0.648 182 V HN 0.601 nan 8.190 nan 0.000 0.447 183 G N -0.002 108.801 108.800 0.004 0.000 2.446 183 G HA2 -0.293 3.666 3.960 -0.001 0.000 0.217 183 G HA3 -0.293 3.666 3.960 -0.001 0.000 0.217 183 G C 1.593 176.500 174.900 0.010 0.000 1.168 183 G CA 1.330 46.435 45.100 0.008 0.000 0.771 183 G HN 0.442 nan 8.290 nan 0.000 0.551 184 L N 0.958 122.189 121.223 0.014 0.000 2.017 184 L HA -0.017 4.322 4.340 -0.001 0.000 0.208 184 L C 2.932 179.819 176.870 0.028 0.000 1.073 184 L CA 2.712 57.577 54.840 0.042 0.000 0.745 184 L CB -1.083 41.014 42.059 0.063 0.000 0.894 184 L HN 0.209 nan 8.230 nan 0.000 0.432 185 T N -0.574 113.982 114.554 0.004 0.000 2.665 185 T HA -0.259 4.091 4.350 -0.001 0.000 0.268 185 T C 1.830 176.528 174.700 -0.003 0.000 1.035 185 T CA 2.054 64.148 62.100 -0.010 0.000 1.151 185 T CB -0.234 68.620 68.868 -0.024 0.000 0.862 185 T HN 0.506 nan 8.240 nan 0.000 0.438 186 Q N 0.348 120.148 119.800 0.001 0.000 2.049 186 Q HA -0.003 4.337 4.340 -0.001 0.000 0.198 186 Q C 2.825 178.832 176.000 0.013 0.000 0.971 186 Q CA 1.259 57.064 55.803 0.003 0.000 0.833 186 Q CB -0.129 28.611 28.738 0.003 0.000 0.896 186 Q HN 0.377 nan 8.270 nan 0.000 0.434 187 S N 0.822 116.536 115.700 0.023 0.000 2.368 187 S HA -0.149 4.320 4.470 -0.001 0.000 0.225 187 S C 2.045 176.675 174.600 0.049 0.000 1.030 187 S CA 1.093 59.315 58.200 0.037 0.000 0.999 187 S CB -0.249 62.978 63.200 0.045 0.000 0.844 187 S HN 0.485 nan 8.310 nan 0.000 0.459 188 A N 1.407 124.258 122.820 0.052 0.000 1.930 188 A HA 0.208 4.528 4.320 -0.001 0.000 0.217 188 A C 2.321 179.930 177.584 0.041 0.000 1.175 188 A CA 1.521 53.591 52.037 0.054 0.000 0.627 188 A CB -0.972 18.053 19.000 0.042 0.000 0.815 188 A HN 0.493 nan 8.150 nan 0.000 0.443 189 A N -0.226 122.606 122.820 0.020 0.000 1.883 189 A HA -0.055 4.265 4.320 -0.001 0.000 0.217 189 A C 2.043 179.636 177.584 0.014 0.000 1.186 189 A CA 1.759 53.800 52.037 0.007 0.000 0.624 189 A CB -0.601 18.392 19.000 -0.013 0.000 0.822 189 A HN 0.409 nan 8.150 nan 0.000 0.444 190 L N -0.564 120.669 121.223 0.017 0.000 2.017 190 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 190 L C 2.525 179.417 176.870 0.037 0.000 1.073 190 L CA 2.294 57.144 54.840 0.016 0.000 0.745 190 L CB -0.629 41.440 42.059 0.017 0.000 0.894 190 L HN 0.580 nan 8.230 nan 0.000 0.432 191 E N -0.350 119.888 120.200 0.064 0.000 2.107 191 E HA -0.125 4.225 4.350 -0.001 0.000 0.191 191 E C 2.083 178.786 176.600 0.172 0.000 0.982 191 E CA 0.678 57.139 56.400 0.101 0.000 0.809 191 E CB 0.067 29.831 29.700 0.107 0.000 0.756 191 E HN 0.437 nan 8.360 nan 0.000 0.459 192 L N -0.034 121.290 121.223 0.168 0.000 2.529 192 L HA 0.176 4.516 4.340 -0.001 0.000 0.223 192 L C 2.394 179.395 176.870 0.218 0.000 1.113 192 L CA 0.275 55.276 54.840 0.269 0.000 0.861 192 L CB -0.154 42.009 42.059 0.173 0.000 1.012 192 L HN 0.146 nan 8.230 nan 0.000 0.461 193 A N 1.679 124.556 122.820 0.096 0.000 1.884 193 A HA -0.180 4.139 4.320 -0.001 0.000 0.219 193 A C -0.029 177.554 177.584 -0.002 0.000 1.197 193 A CA 1.918 53.974 52.037 0.031 0.000 0.637 193 A CB -1.851 17.141 19.000 -0.014 0.000 0.827 193 A HN 0.281 nan 8.150 nan 0.000 0.450 194 P HA -0.145 nan 4.420 nan 0.000 0.220 194 P C 0.451 177.568 177.300 -0.306 0.000 1.144 194 P CA 1.115 64.076 63.100 -0.232 0.000 0.800 194 P CB -0.197 31.274 31.700 -0.382 0.000 0.772 195 Y N -2.069 118.242 120.300 0.018 0.000 2.466 195 Y HA 0.329 4.879 4.550 -0.001 0.000 0.272 195 Y C 1.872 177.790 175.900 0.030 0.000 1.169 195 Y CA 0.426 58.540 58.100 0.023 0.000 1.285 195 Y CB -0.390 38.088 38.460 0.030 0.000 1.078 195 Y HN -0.027 nan 8.280 nan 0.000 0.523 196 G N 1.022 109.900 108.800 0.130 0.000 2.136 196 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.242 196 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.242 196 G C -0.064 174.904 174.900 0.113 0.000 0.989 196 G CA -0.048 45.108 45.100 0.094 0.000 0.682 196 G HN 0.326 nan 8.290 nan 0.000 0.522 197 I N 1.248 121.909 120.570 0.152 0.000 2.304 197 I HA 0.373 4.543 4.170 -0.001 0.000 0.291 197 I C 0.958 177.124 176.117 0.083 0.000 1.018 197 I CA -0.712 60.681 61.300 0.156 0.000 1.260 197 I CB 0.851 38.991 38.000 0.234 0.000 1.390 197 I HN 0.022 nan 8.210 nan 0.000 0.475 198 R N 4.902 125.426 120.500 0.041 0.000 2.459 198 R HA 0.667 5.007 4.340 -0.001 0.000 0.281 198 R C -1.017 175.264 176.300 -0.033 0.000 1.050 198 R CA -0.661 55.434 56.100 -0.008 0.000 1.055 198 R CB 1.737 32.020 30.300 -0.029 0.000 1.045 198 R HN 0.344 nan 8.270 nan 0.000 0.495 199 V N 3.415 123.304 119.914 -0.041 0.000 2.488 199 V HA 0.336 4.456 4.120 -0.001 0.000 0.293 199 V C -0.640 175.424 176.094 -0.050 0.000 1.027 199 V CA -0.905 61.361 62.300 -0.057 0.000 0.862 199 V CB 1.460 33.257 31.823 -0.043 0.000 1.008 199 V HN 0.796 nan 8.190 nan 0.000 0.428 200 N N 2.160 120.825 118.700 -0.058 0.000 2.629 200 N HA 0.784 5.523 4.740 -0.001 0.000 0.279 200 N C -0.291 175.193 175.510 -0.043 0.000 1.344 200 N CA -0.383 52.642 53.050 -0.041 0.000 0.789 200 N CB 2.866 41.331 38.487 -0.035 0.000 1.508 200 N HN 0.787 nan 8.380 nan 0.000 0.516 201 G N -0.560 108.223 108.800 -0.029 0.000 2.563 201 G HA2 0.594 4.554 3.960 -0.001 0.000 0.302 201 G HA3 0.594 4.554 3.960 -0.001 0.000 0.302 201 G C -1.344 173.545 174.900 -0.019 0.000 1.301 201 G CA -0.321 44.759 45.100 -0.033 0.000 0.965 201 G HN 0.254 nan 8.290 nan 0.000 0.480 202 V N 0.386 120.285 119.914 -0.026 0.000 2.495 202 V HA 0.722 4.842 4.120 -0.001 0.000 0.298 202 V C 0.118 176.190 176.094 -0.036 0.000 1.031 202 V CA -0.672 61.616 62.300 -0.020 0.000 0.871 202 V CB 1.659 33.473 31.823 -0.015 0.000 0.988 202 V HN 1.162 nan 8.190 nan 0.000 0.432 203 A N 7.066 129.863 122.820 -0.037 0.000 2.536 203 A HA 0.809 5.128 4.320 -0.001 0.000 0.329 203 A C -2.783 174.768 177.584 -0.054 0.000 1.321 203 A CA -1.607 50.399 52.037 -0.051 0.000 0.804 203 A CB 0.589 19.558 19.000 -0.052 0.000 1.126 203 A HN 0.595 nan 8.150 nan 0.000 0.480 204 P HA 0.272 nan 4.420 nan 0.000 0.272 204 P C 1.016 178.262 177.300 -0.090 0.000 1.230 204 P CA 0.259 63.313 63.100 -0.077 0.000 0.788 204 P CB 1.241 32.884 31.700 -0.095 0.000 0.949 205 G N 0.778 109.526 108.800 -0.087 0.000 2.618 205 G HA2 0.269 4.228 3.960 -0.001 0.000 0.222 205 G HA3 0.269 4.228 3.960 -0.001 0.000 0.222 205 G C -0.248 174.550 174.900 -0.171 0.000 1.520 205 G CA 0.208 45.250 45.100 -0.096 0.000 0.930 205 G HN 0.535 nan 8.290 nan 0.000 0.547 206 V N -1.399 118.427 119.914 -0.147 0.000 2.448 206 V HA 0.777 4.896 4.120 -0.001 0.000 0.295 206 V C -0.064 175.954 176.094 -0.128 0.000 1.025 206 V CA -0.199 61.980 62.300 -0.200 0.000 0.859 206 V CB 1.106 32.811 31.823 -0.196 0.000 0.988 206 V HN 0.447 nan 8.190 nan 0.000 0.431 207 S N 4.157 119.770 115.700 -0.146 0.000 3.986 207 S HA 0.613 5.083 4.470 -0.001 0.000 0.228 207 S C 0.065 174.607 174.600 -0.096 0.000 1.044 207 S CA -0.866 57.274 58.200 -0.100 0.000 1.556 207 S CB 0.575 63.717 63.200 -0.096 0.000 1.056 207 S HN 0.813 nan 8.310 nan 0.000 0.715 208 L N 2.949 124.122 121.223 -0.082 0.000 2.615 208 L HA 0.130 4.469 4.340 -0.001 0.000 0.271 208 L C -0.347 176.467 176.870 -0.093 0.000 1.183 208 L CA -0.001 54.799 54.840 -0.067 0.000 0.933 208 L CB -0.538 41.491 42.059 -0.050 0.000 1.199 208 L HN 0.461 nan 8.230 nan 0.000 0.487 209 L N 5.567 126.745 121.223 -0.075 0.000 2.436 209 L HA 0.279 4.619 4.340 -0.001 0.000 0.265 209 L C -1.770 175.073 176.870 -0.046 0.000 1.168 209 L CA -1.832 52.955 54.840 -0.089 0.000 0.815 209 L CB 0.178 42.208 42.059 -0.049 0.000 1.109 209 L HN 0.398 nan 8.230 nan 0.000 0.462 210 P HA -0.054 nan 4.420 nan 0.000 0.269 210 P C 0.627 177.956 177.300 0.048 0.000 1.209 210 P CA -0.126 62.997 63.100 0.039 0.000 0.776 210 P CB 0.792 32.574 31.700 0.136 0.000 0.876 211 V N 2.892 122.835 119.914 0.049 0.000 2.407 211 V HA -0.263 3.856 4.120 -0.001 0.000 0.248 211 V C 1.960 178.083 176.094 0.049 0.000 1.055 211 V CA 2.657 64.981 62.300 0.041 0.000 1.049 211 V CB -1.193 30.651 31.823 0.035 0.000 0.662 211 V HN 0.680 nan 8.190 nan 0.000 0.455 212 A N -0.676 122.182 122.820 0.064 0.000 2.066 212 A HA 0.062 4.381 4.320 -0.001 0.000 0.218 212 A C 1.518 179.143 177.584 0.068 0.000 1.157 212 A CA 0.955 53.029 52.037 0.061 0.000 0.670 212 A CB -0.424 18.616 19.000 0.067 0.000 0.804 212 A HN 0.620 nan 8.150 nan 0.000 0.453 213 M N 0.884 120.532 119.600 0.081 0.000 2.239 213 M HA 0.355 4.835 4.480 -0.001 0.000 0.348 213 M C 0.635 176.980 176.300 0.075 0.000 1.239 213 M CA 0.043 55.398 55.300 0.092 0.000 1.114 213 M CB 0.514 33.177 32.600 0.105 0.000 1.641 213 M HN 0.272 nan 8.290 nan 0.000 0.453 214 G N 3.008 111.853 108.800 0.076 0.000 2.467 214 G HA2 0.116 4.075 3.960 -0.001 0.000 0.257 214 G HA3 0.116 4.075 3.960 -0.001 0.000 0.257 214 G C 0.434 175.372 174.900 0.064 0.000 1.227 214 G CA -0.529 44.607 45.100 0.060 0.000 0.835 214 G HN 0.872 nan 8.290 nan 0.000 0.556 215 E N 0.529 120.759 120.200 0.049 0.000 2.204 215 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 215 E C 1.971 178.601 176.600 0.050 0.000 0.990 215 E CA 0.869 57.297 56.400 0.047 0.000 0.821 215 E CB 0.029 29.749 29.700 0.034 0.000 0.750 215 E HN 0.855 nan 8.360 nan 0.000 0.477 216 E N 0.966 121.193 120.200 0.044 0.000 2.051 216 E HA -0.212 4.137 4.350 -0.001 0.000 0.192 216 E C 2.041 178.670 176.600 0.049 0.000 0.991 216 E CA 1.035 57.457 56.400 0.036 0.000 0.799 216 E CB 0.053 29.769 29.700 0.026 0.000 0.748 216 E HN 0.260 nan 8.360 nan 0.000 0.449 217 E N 0.384 120.628 120.200 0.074 0.000 2.110 217 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 217 E C 1.983 178.703 176.600 0.199 0.000 0.988 217 E CA 1.030 57.500 56.400 0.116 0.000 0.804 217 E CB 0.159 29.947 29.700 0.148 0.000 0.745 217 E HN 0.130 nan 8.360 nan 0.000 0.458 218 K N 0.401 120.904 120.400 0.171 0.000 2.026 218 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 218 K C 1.858 178.554 176.600 0.160 0.000 1.048 218 K CA 1.491 57.887 56.287 0.182 0.000 0.929 218 K CB -0.070 32.492 32.500 0.104 0.000 0.713 218 K HN 0.128 nan 8.250 nan 0.000 0.439 219 D N 0.901 121.358 120.400 0.094 0.000 2.149 219 D HA -0.129 4.510 4.640 -0.001 0.000 0.198 219 D C 1.689 178.016 176.300 0.044 0.000 0.990 219 D CA 1.221 55.257 54.000 0.061 0.000 0.839 219 D CB 0.028 40.849 40.800 0.034 0.000 0.948 219 D HN 0.177 nan 8.370 nan 0.000 0.460 220 K N -0.551 119.859 120.400 0.016 0.000 2.057 220 K HA -0.146 4.173 4.320 -0.001 0.000 0.207 220 K C 2.212 178.741 176.600 -0.118 0.000 1.049 220 K CA 0.973 57.207 56.287 -0.088 0.000 0.931 220 K CB -0.179 32.218 32.500 -0.172 0.000 0.714 220 K HN 0.226 nan 8.250 nan 0.000 0.440 221 W N 1.275 122.571 121.300 -0.007 0.000 2.355 221 W HA -0.101 4.558 4.660 -0.002 0.000 0.309 221 W C 2.364 178.872 176.519 -0.018 0.000 1.206 221 W CA 0.876 58.213 57.345 -0.014 0.000 1.284 221 W CB -0.101 29.349 29.460 -0.016 0.000 1.145 221 W HN -0.003 nan 8.180 nan 0.000 0.502 222 R N 0.091 120.722 120.500 0.218 0.000 2.103 222 R HA -0.160 4.179 4.340 -0.001 0.000 0.242 222 R C 2.071 178.411 176.300 0.067 0.000 1.142 222 R CA 1.591 57.761 56.100 0.117 0.000 0.960 222 R CB -0.531 29.817 30.300 0.079 0.000 0.858 222 R HN 0.173 nan 8.270 nan 0.000 0.439 223 R N 0.629 121.151 120.500 0.037 0.000 2.237 223 R HA -0.082 4.258 4.340 -0.001 0.000 0.219 223 R C 1.673 177.967 176.300 -0.010 0.000 1.080 223 R CA 0.993 57.094 56.100 0.002 0.000 0.995 223 R CB 0.038 30.325 30.300 -0.021 0.000 0.875 223 R HN 0.243 nan 8.270 nan 0.000 0.462 224 K N 0.101 120.501 120.400 0.001 0.000 2.365 224 K HA 0.064 4.384 4.320 -0.001 0.000 0.197 224 K C 0.293 176.905 176.600 0.019 0.000 1.042 224 K CA 0.297 56.577 56.287 -0.012 0.000 0.987 224 K CB 0.506 32.994 32.500 -0.019 0.000 0.779 224 K HN -0.085 nan 8.250 nan 0.000 0.484 225 V N 3.589 123.529 119.914 0.043 0.000 2.415 225 V HA 0.029 4.148 4.120 -0.001 0.000 0.267 225 V C -1.665 174.435 176.094 0.011 0.000 1.042 225 V CA -1.139 61.183 62.300 0.037 0.000 1.000 225 V CB 0.906 32.755 31.823 0.044 0.000 1.015 225 V HN 0.025 nan 8.190 nan 0.000 0.478 226 P HA -0.135 nan 4.420 nan 0.000 0.215 226 P C 0.626 177.923 177.300 -0.005 0.000 1.157 226 P CA 0.773 63.868 63.100 -0.008 0.000 0.874 226 P CB 0.178 31.871 31.700 -0.012 0.000 0.790 227 L N -0.487 120.735 121.223 -0.003 0.000 2.387 227 L HA 0.459 4.798 4.340 -0.001 0.000 0.267 227 L C 1.063 177.932 176.870 -0.002 0.000 1.197 227 L CA 0.457 55.295 54.840 -0.004 0.000 1.070 227 L CB -1.114 40.941 42.059 -0.007 0.000 1.349 227 L HN 0.300 nan 8.230 nan 0.000 0.422 228 G N 2.657 111.457 108.800 -0.001 0.000 2.176 228 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.232 228 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.232 228 G C 0.675 175.578 174.900 0.004 0.000 0.986 228 G CA -0.018 45.083 45.100 0.000 0.000 0.643 228 G HN 0.562 nan 8.290 nan 0.000 0.522 229 R N -1.152 119.352 120.500 0.007 0.000 3.525 229 R HA -0.189 4.151 4.340 -0.001 0.000 0.276 229 R C 0.746 177.058 176.300 0.020 0.000 1.116 229 R CA 2.128 58.235 56.100 0.012 0.000 0.745 229 R CB -1.782 28.522 30.300 0.006 0.000 1.185 229 R HN 1.270 nan 8.270 nan 0.000 0.454 230 R N -1.258 119.255 120.500 0.021 0.000 2.752 230 R HA 0.473 4.812 4.340 -0.001 0.000 0.271 230 R C -0.637 175.675 176.300 0.020 0.000 1.026 230 R CA -1.232 54.882 56.100 0.023 0.000 0.901 230 R CB 1.033 31.340 30.300 0.013 0.000 1.243 230 R HN 0.043 nan 8.270 nan 0.000 0.463 231 E N 1.493 121.702 120.200 0.016 0.000 2.371 231 E HA 0.362 4.712 4.350 -0.001 0.000 0.257 231 E C -0.566 176.026 176.600 -0.014 0.000 1.134 231 E CA -0.522 55.876 56.400 -0.002 0.000 0.919 231 E CB 1.009 30.701 29.700 -0.014 0.000 1.025 231 E HN 0.652 nan 8.360 nan 0.000 0.438 232 A N 1.861 124.665 122.820 -0.028 0.000 2.440 232 A HA 0.275 4.595 4.320 -0.001 0.000 0.251 232 A C 0.545 178.112 177.584 -0.029 0.000 1.089 232 A CA 0.019 52.039 52.037 -0.028 0.000 0.779 232 A CB -0.095 18.882 19.000 -0.037 0.000 1.022 232 A HN 0.717 nan 8.150 nan 0.000 0.492 233 S N 1.919 117.606 115.700 -0.021 0.000 2.584 233 S HA 0.372 4.842 4.470 -0.001 0.000 0.270 233 S C 1.286 175.872 174.600 -0.024 0.000 1.346 233 S CA -0.095 58.093 58.200 -0.020 0.000 1.018 233 S CB 1.006 64.198 63.200 -0.013 0.000 0.899 233 S HN 1.615 nan 8.310 nan 0.000 0.542 234 A N 1.373 124.179 122.820 -0.023 0.000 1.972 234 A HA -0.043 4.276 4.320 -0.001 0.000 0.219 234 A C 1.983 179.557 177.584 -0.017 0.000 1.169 234 A CA 1.654 53.677 52.037 -0.023 0.000 0.635 234 A CB -1.022 17.966 19.000 -0.020 0.000 0.810 234 A HN 0.905 nan 8.150 nan 0.000 0.446 235 E N -0.022 120.171 120.200 -0.012 0.000 2.106 235 E HA -0.181 4.169 4.350 -0.001 0.000 0.192 235 E C 2.167 178.763 176.600 -0.007 0.000 0.984 235 E CA 1.464 57.860 56.400 -0.006 0.000 0.806 235 E CB -0.281 29.417 29.700 -0.003 0.000 0.750 235 E HN 0.755 nan 8.360 nan 0.000 0.458 236 Q N -0.298 119.495 119.800 -0.012 0.000 2.124 236 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 236 Q C 1.933 177.924 176.000 -0.015 0.000 0.977 236 Q CA 1.002 56.796 55.803 -0.014 0.000 0.850 236 Q CB -0.092 28.634 28.738 -0.019 0.000 0.901 236 Q HN 0.251 nan 8.270 nan 0.000 0.429 237 I N 0.615 121.173 120.570 -0.020 0.000 2.202 237 I HA -0.239 3.930 4.170 -0.001 0.000 0.242 237 I C 2.276 178.386 176.117 -0.012 0.000 1.091 237 I CA 1.359 62.647 61.300 -0.021 0.000 1.368 237 I CB -0.739 37.242 38.000 -0.031 0.000 1.058 237 I HN 0.110 nan 8.210 nan 0.000 0.410 238 A N 0.059 122.872 122.820 -0.011 0.000 1.948 238 A HA -0.267 4.053 4.320 -0.001 0.000 0.220 238 A C 2.032 179.621 177.584 0.008 0.000 1.177 238 A CA 2.161 54.194 52.037 -0.007 0.000 0.636 238 A CB -0.817 18.180 19.000 -0.006 0.000 0.815 238 A HN 0.403 nan 8.150 nan 0.000 0.449 239 D N -0.036 120.371 120.400 0.012 0.000 2.149 239 D HA -0.102 4.538 4.640 -0.001 0.000 0.198 239 D C 2.184 178.519 176.300 0.059 0.000 0.990 239 D CA 1.555 55.572 54.000 0.028 0.000 0.839 239 D CB -0.335 40.472 40.800 0.011 0.000 0.948 239 D HN 0.470 nan 8.370 nan 0.000 0.460 240 A N 0.421 123.268 122.820 0.046 0.000 1.929 240 A HA -0.076 4.244 4.320 -0.001 0.000 0.216 240 A C 2.534 180.188 177.584 0.116 0.000 1.176 240 A CA 0.811 52.901 52.037 0.088 0.000 0.628 240 A CB -0.537 18.489 19.000 0.043 0.000 0.816 240 A HN 0.130 nan 8.150 nan 0.000 0.444 241 V N 0.717 120.658 119.914 0.046 0.000 2.295 241 V HA -0.258 3.861 4.120 -0.001 0.000 0.246 241 V C 2.434 178.530 176.094 0.002 0.000 1.049 241 V CA 1.770 64.073 62.300 0.006 0.000 1.024 241 V CB -0.691 31.112 31.823 -0.033 0.000 0.648 241 V HN 0.502 nan 8.190 nan 0.000 0.447 242 I N -0.319 120.265 120.570 0.024 0.000 2.208 242 I HA -0.256 3.914 4.170 -0.001 0.000 0.245 242 I C 2.376 178.540 176.117 0.079 0.000 1.097 242 I CA 1.914 63.234 61.300 0.033 0.000 1.363 242 I CB -1.210 36.822 38.000 0.054 0.000 1.051 242 I HN 0.395 nan 8.210 nan 0.000 0.413 243 F N 1.816 121.763 119.950 -0.005 0.000 2.095 243 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 243 F C 2.376 178.179 175.800 0.006 0.000 1.104 243 F CA 1.693 59.696 58.000 0.004 0.000 1.232 243 F CB -0.585 38.415 39.000 0.001 0.000 0.987 243 F HN -0.070 nan 8.300 nan 0.000 0.475 244 L N 0.131 121.264 121.223 -0.150 0.000 2.131 244 L HA -0.152 4.188 4.340 -0.001 0.000 0.210 244 L C 2.355 179.095 176.870 -0.217 0.000 1.092 244 L CA 1.236 55.922 54.840 -0.256 0.000 0.759 244 L CB -0.662 41.359 42.059 -0.063 0.000 0.903 244 L HN 0.320 nan 8.230 nan 0.000 0.435 245 V N -4.112 115.721 119.914 -0.135 0.000 3.406 245 V HA 0.094 4.213 4.120 -0.001 0.000 0.263 245 V C 1.371 177.447 176.094 -0.030 0.000 1.172 245 V CA 0.204 62.459 62.300 -0.075 0.000 1.140 245 V CB -0.441 31.333 31.823 -0.082 0.000 0.784 245 V HN 0.376 nan 8.190 nan 0.000 0.467 246 S N 0.818 116.468 115.700 -0.084 0.000 2.624 246 S HA 0.507 4.977 4.470 -0.001 0.000 0.263 246 S C 1.467 176.015 174.600 -0.086 0.000 1.287 246 S CA 0.234 58.405 58.200 -0.048 0.000 0.990 246 S CB 0.962 64.142 63.200 -0.034 0.000 0.950 246 S HN 0.636 nan 8.310 nan 0.000 0.561 247 G N 0.288 109.066 108.800 -0.036 0.000 2.509 247 G HA2 -0.057 3.903 3.960 -0.001 0.000 0.218 247 G HA3 -0.057 3.903 3.960 -0.001 0.000 0.218 247 G C 1.075 175.951 174.900 -0.039 0.000 1.124 247 G CA 0.466 45.548 45.100 -0.029 0.000 0.776 247 G HN 0.721 nan 8.290 nan 0.000 0.547 248 S N 0.151 115.816 115.700 -0.057 0.000 2.607 248 S HA 0.318 4.788 4.470 -0.001 0.000 0.224 248 S C 1.615 176.123 174.600 -0.153 0.000 0.969 248 S CA 0.512 58.703 58.200 -0.015 0.000 0.927 248 S CB 0.286 63.570 63.200 0.140 0.000 0.772 248 S HN 0.536 nan 8.310 nan 0.000 0.533 249 A N 0.338 122.971 122.820 -0.312 0.000 2.616 249 A HA 0.313 4.633 4.320 -0.001 0.000 0.294 249 A C 1.462 178.967 177.584 -0.132 0.000 1.091 249 A CA -0.390 51.427 52.037 -0.367 0.000 0.971 249 A CB 0.133 18.682 19.000 -0.752 0.000 1.222 249 A HN 0.158 nan 8.150 nan 0.000 0.521 250 Q N -1.195 118.580 119.800 -0.041 0.000 2.234 250 Q HA -0.167 4.173 4.340 -0.001 0.000 0.206 250 Q C 0.760 176.814 176.000 0.090 0.000 0.980 250 Q CA 1.446 57.261 55.803 0.022 0.000 0.869 250 Q CB -0.120 28.643 28.738 0.042 0.000 0.912 250 Q HN 0.852 nan 8.270 nan 0.000 0.436 251 Y N -0.184 120.099 120.300 -0.028 0.000 2.458 251 Y HA 0.249 4.799 4.550 -0.001 0.000 0.256 251 Y C 0.323 176.219 175.900 -0.006 0.000 1.159 251 Y CA -0.345 57.750 58.100 -0.009 0.000 1.261 251 Y CB 0.622 39.084 38.460 0.004 0.000 1.119 251 Y HN -0.116 nan 8.280 nan 0.000 0.524 252 I N 1.096 121.675 120.570 0.014 0.000 2.312 252 I HA 0.236 4.406 4.170 -0.001 0.000 0.291 252 I C 0.078 176.153 176.117 -0.069 0.000 1.031 252 I CA -0.036 61.252 61.300 -0.021 0.000 1.293 252 I CB 1.037 39.038 38.000 0.003 0.000 1.403 252 I HN -0.065 nan 8.210 nan 0.000 0.484 253 T N 3.593 118.095 114.554 -0.086 0.000 2.956 253 T HA 0.532 4.881 4.350 -0.001 0.000 0.312 253 T C 0.422 175.089 174.700 -0.055 0.000 1.151 253 T CA 0.322 62.378 62.100 -0.073 0.000 1.024 253 T CB 1.498 70.313 68.868 -0.088 0.000 1.140 253 T HN 0.936 nan 8.240 nan 0.000 0.473 254 G N 2.424 111.201 108.800 -0.037 0.000 2.155 254 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.257 254 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.257 254 G C 0.105 174.996 174.900 -0.015 0.000 0.983 254 G CA 0.455 45.540 45.100 -0.025 0.000 0.676 254 G HN 0.970 nan 8.290 nan 0.000 0.528 255 S N -0.283 115.411 115.700 -0.009 0.000 2.525 255 S HA 0.741 5.210 4.470 -0.001 0.000 0.290 255 S C 0.181 174.784 174.600 0.006 0.000 1.152 255 S CA -0.494 57.710 58.200 0.007 0.000 1.072 255 S CB 1.653 64.871 63.200 0.030 0.000 1.027 255 S HN 0.369 nan 8.310 nan 0.000 0.500 256 I N 3.226 123.798 120.570 0.004 0.000 2.382 256 I HA 0.374 4.543 4.170 -0.001 0.000 0.285 256 I C -0.778 175.342 176.117 0.005 0.000 1.007 256 I CA -0.409 60.889 61.300 -0.004 0.000 1.142 256 I CB 1.055 39.042 38.000 -0.022 0.000 1.289 256 I HN 0.451 nan 8.210 nan 0.000 0.453 257 I N 6.752 127.332 120.570 0.016 0.000 2.301 257 I HA 0.208 4.378 4.170 -0.001 0.000 0.292 257 I C 0.356 176.471 176.117 -0.004 0.000 1.046 257 I CA -0.568 60.742 61.300 0.017 0.000 1.282 257 I CB 0.441 38.468 38.000 0.044 0.000 1.409 257 I HN 0.448 nan 8.210 nan 0.000 0.484 258 K N 5.185 125.578 120.400 -0.012 0.000 2.401 258 K HA 0.302 4.621 4.320 -0.001 0.000 0.278 258 K C -0.549 176.038 176.600 -0.023 0.000 1.018 258 K CA -0.190 56.085 56.287 -0.021 0.000 0.981 258 K CB 1.258 33.746 32.500 -0.019 0.000 0.933 258 K HN 0.362 nan 8.250 nan 0.000 0.477 259 V N 4.160 124.057 119.914 -0.028 0.000 2.313 259 V HA 0.044 4.163 4.120 -0.001 0.000 0.262 259 V C -0.298 175.776 176.094 -0.033 0.000 1.011 259 V CA -0.453 61.829 62.300 -0.030 0.000 0.858 259 V CB 0.454 32.259 31.823 -0.030 0.000 1.104 259 V HN 0.909 nan 8.190 nan 0.000 0.456 260 D N 1.484 121.868 120.400 -0.027 0.000 2.539 260 D HA 0.148 4.788 4.640 -0.001 0.000 0.232 260 D C 1.354 177.647 176.300 -0.011 0.000 1.256 260 D CA 0.390 54.376 54.000 -0.023 0.000 0.810 260 D CB 0.672 41.459 40.800 -0.021 0.000 1.090 260 D HN 0.598 nan 8.370 nan 0.000 0.519 261 G N 0.602 109.394 108.800 -0.012 0.000 2.233 261 G HA2 -0.109 3.850 3.960 -0.001 0.000 0.270 261 G HA3 -0.109 3.850 3.960 -0.001 0.000 0.270 261 G C 1.282 176.180 174.900 -0.003 0.000 1.011 261 G CA 0.844 45.940 45.100 -0.007 0.000 0.762 261 G HN 1.457 nan 8.290 nan 0.000 0.511 262 G N -1.865 106.933 108.800 -0.003 0.000 2.176 262 G HA2 -0.178 3.782 3.960 -0.001 0.000 0.253 262 G HA3 -0.178 3.782 3.960 -0.001 0.000 0.253 262 G C 1.176 176.080 174.900 0.007 0.000 0.979 262 G CA 1.022 46.122 45.100 -0.000 0.000 0.641 262 G HN 1.540 nan 8.290 nan 0.000 0.530 263 L N 2.210 123.444 121.223 0.018 0.000 2.043 263 L HA -0.020 4.320 4.340 -0.001 0.000 0.212 263 L C 2.941 179.836 176.870 0.042 0.000 1.075 263 L CA 3.381 58.246 54.840 0.041 0.000 0.752 263 L CB -0.633 41.467 42.059 0.068 0.000 0.891 263 L HN 0.824 nan 8.230 nan 0.000 0.432 264 S N -1.492 114.227 115.700 0.031 0.000 2.507 264 S HA -0.118 4.352 4.470 -0.001 0.000 0.235 264 S C 1.787 176.405 174.600 0.030 0.000 0.988 264 S CA 1.090 59.309 58.200 0.033 0.000 0.944 264 S CB -0.812 62.399 63.200 0.019 0.000 0.762 264 S HN 0.537 nan 8.310 nan 0.000 0.526 265 L N 1.234 122.469 121.223 0.020 0.000 2.558 265 L HA 0.244 4.584 4.340 -0.001 0.000 0.225 265 L C -0.002 176.872 176.870 0.007 0.000 1.128 265 L CA -0.104 54.746 54.840 0.018 0.000 0.868 265 L CB -0.117 41.949 42.059 0.010 0.000 1.006 265 L HN 0.180 nan 8.230 nan 0.000 0.454 266 V N 0.771 120.677 119.914 -0.014 0.000 2.385 266 V HA 0.071 4.191 4.120 -0.001 0.000 0.269 266 V C 0.200 176.252 176.094 -0.069 0.000 1.043 266 V CA -0.854 61.390 62.300 -0.093 0.000 0.906 266 V CB 0.200 31.964 31.823 -0.099 0.000 0.995 266 V HN 0.381 nan 8.190 nan 0.000 0.467 267 H N 3.613 122.691 119.070 0.014 0.000 2.822 267 H HA 0.598 5.154 4.556 -0.001 0.000 0.373 267 H C 0.519 175.850 175.328 0.004 0.000 1.223 267 H CA 0.137 56.193 56.048 0.012 0.000 1.436 267 H CB 0.334 30.102 29.762 0.009 0.000 1.439 267 H HN 0.733 nan 8.280 nan 0.000 0.618 268 A N 0.000 122.953 122.820 0.222 0.000 2.254 268 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 268 A CA 0.000 52.115 52.037 0.130 0.000 0.836 268 A CB 0.000 19.054 19.000 0.091 0.000 0.831 268 A HN 0.000 nan 8.150 nan 0.000 0.486