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 3ort_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTTPSHLSDR YELGEILGFG GMSEVHLARD LRDHRDVAVK VLRADLARDP DATA SEQUENCE SFYLRFRREA QNAAALNHPA IVAVYDTGEA ETPAGPLPYI VMEYVDGVTL DATA SEQUENCE RDIVHTEGPM TPKRAIEVIA DACQALNFSH QNGIIHRDVK PANIMISATN DATA SEQUENCE AVKVMDFGIA RXXXXXXXXX XXXXXXXXXA QYLSPEQARG DSVDARSDVY DATA SEQUENCE SLGCVLYEVL TGEPPFTGDS PVSVAYQHVR EDPIPPSARH EGLSADLDAV DATA SEQUENCE VLKALAKNPE NRYQTAAEMR ADLVRVHNGE PPEAPKVLT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.284 176.300 -0.026 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.024 0.000 0.988 1 M CB 0.000 32.584 32.600 -0.027 0.000 1.302 2 T N -1.484 113.056 114.554 -0.022 0.000 2.944 2 T HA 0.735 5.081 4.350 -0.007 0.000 0.284 2 T C 0.087 174.769 174.700 -0.030 0.000 1.010 2 T CA -0.750 61.337 62.100 -0.023 0.000 1.025 2 T CB 1.743 70.597 68.868 -0.022 0.000 1.079 2 T HN 0.508 nan 8.240 nan 0.000 0.516 3 T N 3.394 117.921 114.554 -0.044 0.000 2.845 3 T HA 0.492 4.838 4.350 -0.007 0.000 0.288 3 T C -2.144 172.495 174.700 -0.101 0.000 0.980 3 T CA -0.690 61.359 62.100 -0.085 0.000 1.071 3 T CB 0.616 69.394 68.868 -0.151 0.000 0.941 3 T HN 0.537 nan 8.240 nan 0.000 0.487 4 P HA 0.095 nan 4.420 nan 0.000 0.270 4 P C 0.803 178.062 177.300 -0.068 0.000 1.227 4 P CA -0.298 62.774 63.100 -0.047 0.000 0.788 4 P CB 0.376 32.067 31.700 -0.014 0.000 0.926 5 S N -1.304 114.399 115.700 0.005 0.000 2.481 5 S HA -0.052 4.414 4.470 -0.007 0.000 0.231 5 S C 0.564 175.140 174.600 -0.040 0.000 0.996 5 S CA 0.775 58.987 58.200 0.021 0.000 0.942 5 S CB -0.635 62.658 63.200 0.155 0.000 0.768 5 S HN 0.501 nan 8.310 nan 0.000 0.520 6 H N -0.656 118.366 119.070 -0.079 0.000 2.980 6 H HA 0.583 5.135 4.556 -0.007 0.000 0.367 6 H C -1.502 173.782 175.328 -0.073 0.000 1.206 6 H CA -0.975 55.034 56.048 -0.065 0.000 1.126 6 H CB 1.732 31.467 29.762 -0.046 0.000 1.838 6 H HN 0.088 nan 8.280 nan 0.000 0.552 7 L N 1.954 123.200 121.223 0.037 0.000 2.457 7 L HA 0.231 4.567 4.340 -0.007 0.000 0.266 7 L C -0.096 176.831 176.870 0.096 0.000 0.979 7 L CA -0.365 54.450 54.840 -0.043 0.000 0.857 7 L CB 1.604 43.398 42.059 -0.443 0.000 1.213 7 L HN 0.796 nan 8.230 nan 0.000 0.418 8 S N 1.110 116.901 115.700 0.152 0.000 3.585 8 S HA -0.204 4.262 4.470 -0.007 0.000 0.638 8 S C 0.344 174.991 174.600 0.079 0.000 2.340 8 S CA 0.426 58.705 58.200 0.132 0.000 2.517 8 S CB -0.290 63.010 63.200 0.166 0.000 0.329 8 S HN 0.807 nan 8.310 nan 0.000 1.795 9 D N 0.471 120.886 120.400 0.025 0.000 2.340 9 D HA 0.071 4.707 4.640 -0.007 0.000 0.220 9 D C 1.758 178.045 176.300 -0.022 0.000 1.039 9 D CA 0.388 54.395 54.000 0.010 0.000 0.866 9 D CB -0.079 40.702 40.800 -0.031 0.000 0.913 9 D HN 0.406 nan 8.370 nan 0.000 0.523 10 R N -0.219 120.192 120.500 -0.148 0.000 2.066 10 R HA -0.037 4.299 4.340 -0.007 0.000 0.224 10 R C -0.027 175.962 176.300 -0.517 0.000 1.122 10 R CA 0.596 56.443 56.100 -0.422 0.000 0.974 10 R CB 0.251 30.117 30.300 -0.723 0.000 0.871 10 R HN -0.012 nan 8.270 nan 0.000 0.435 11 Y N 1.199 121.465 120.300 -0.056 0.000 2.385 11 Y HA 0.275 4.821 4.550 -0.007 0.000 0.341 11 Y C -0.731 175.016 175.900 -0.256 0.000 0.965 11 Y CA -0.928 57.086 58.100 -0.142 0.000 1.180 11 Y CB 1.244 39.588 38.460 -0.192 0.000 1.139 11 Y HN 0.052 nan 8.280 nan 0.000 0.502 12 E N 3.710 123.789 120.200 -0.202 0.000 2.081 12 E HA 0.354 4.700 4.350 -0.007 0.000 0.281 12 E C -1.302 175.123 176.600 -0.291 0.000 0.986 12 E CA -0.816 55.285 56.400 -0.497 0.000 0.796 12 E CB 0.592 30.045 29.700 -0.412 0.000 1.085 12 E HN 0.521 nan 8.360 nan 0.000 0.398 13 L N 4.212 125.247 121.223 -0.312 0.000 2.416 13 L HA 0.312 4.648 4.340 -0.007 0.000 0.272 13 L C 0.926 177.717 176.870 -0.133 0.000 1.161 13 L CA 0.751 55.474 54.840 -0.195 0.000 0.845 13 L CB 1.285 43.193 42.059 -0.252 0.000 1.119 13 L HN 0.733 nan 8.230 nan 0.000 0.464 14 G N 1.255 110.012 108.800 -0.071 0.000 3.271 14 G HA2 0.525 4.481 3.960 -0.007 0.000 0.174 14 G HA3 0.525 4.481 3.960 -0.007 0.000 0.174 14 G C -0.259 174.652 174.900 0.018 0.000 1.385 14 G CA 0.269 45.344 45.100 -0.042 0.000 0.979 14 G HN 0.674 nan 8.290 nan 0.000 0.610 15 E N -0.554 119.653 120.200 0.011 0.000 2.392 15 E HA 0.403 4.749 4.350 -0.007 0.000 0.264 15 E C 0.041 176.682 176.600 0.069 0.000 1.024 15 E CA -0.513 55.910 56.400 0.038 0.000 0.903 15 E CB 0.622 30.329 29.700 0.012 0.000 0.963 15 E HN 0.566 nan 8.360 nan 0.000 0.432 16 I N 2.133 122.734 120.570 0.052 0.000 2.556 16 I HA 0.125 4.291 4.170 -0.007 0.000 0.284 16 I C 0.804 176.879 176.117 -0.070 0.000 1.114 16 I CA 0.242 61.468 61.300 -0.123 0.000 1.418 16 I CB 0.528 38.433 38.000 -0.159 0.000 1.394 16 I HN 0.698 nan 8.210 nan 0.000 0.552 17 L N 6.881 128.048 121.223 -0.092 0.000 2.467 17 L HA 0.488 4.824 4.340 -0.007 0.000 0.213 17 L C 0.871 177.750 176.870 0.015 0.000 1.053 17 L CA 0.242 55.086 54.840 0.007 0.000 0.847 17 L CB 0.061 42.158 42.059 0.063 0.000 1.075 17 L HN 0.750 nan 8.230 nan 0.000 0.479 18 G N -0.437 108.363 108.800 -0.001 0.000 2.559 18 G HA2 0.478 4.434 3.960 -0.007 0.000 0.291 18 G HA3 0.478 4.434 3.960 -0.007 0.000 0.291 18 G C -1.991 172.990 174.900 0.135 0.000 1.424 18 G CA -0.393 44.734 45.100 0.045 0.000 0.786 18 G HN -0.041 nan 8.290 nan 0.000 0.485 19 F N -1.330 118.587 119.950 -0.055 0.000 2.686 19 F HA 0.929 5.452 4.527 -0.007 0.000 0.311 19 F C 0.150 175.937 175.800 -0.021 0.000 1.128 19 F CA -0.421 57.554 58.000 -0.041 0.000 0.946 19 F CB 1.512 40.481 39.000 -0.051 0.000 1.336 19 F HN 1.048 nan 8.300 nan 0.000 0.457 20 G N -0.009 108.795 108.800 0.007 0.000 3.166 20 G HA2 0.446 4.402 3.960 -0.007 0.000 0.267 20 G HA3 0.446 4.402 3.960 -0.007 0.000 0.267 20 G C 0.451 175.391 174.900 0.068 0.000 1.256 20 G CA -0.437 44.612 45.100 -0.084 0.000 0.859 20 G HN 1.174 nan 8.290 nan 0.000 0.590 21 G N 0.054 108.891 108.800 0.061 0.000 2.440 21 G HA2 -0.096 3.860 3.960 -0.007 0.000 0.218 21 G HA3 -0.096 3.860 3.960 -0.007 0.000 0.218 21 G C 1.511 176.473 174.900 0.102 0.000 1.154 21 G CA 1.991 47.157 45.100 0.112 0.000 0.767 21 G HN 0.768 nan 8.290 nan 0.000 0.552 22 M N -0.890 118.791 119.600 0.136 0.000 2.279 22 M HA 0.382 4.858 4.480 -0.007 0.000 0.299 22 M C 0.050 176.445 176.300 0.160 0.000 0.970 22 M CA -0.002 55.372 55.300 0.123 0.000 1.065 22 M CB 1.215 34.029 32.600 0.356 0.000 1.669 22 M HN 0.128 nan 8.290 nan 0.000 0.582 23 S N 0.821 116.639 115.700 0.197 0.000 2.627 23 S HA 0.672 5.138 4.470 -0.007 0.000 0.283 23 S C -1.094 173.622 174.600 0.193 0.000 1.127 23 S CA -0.924 57.410 58.200 0.224 0.000 0.863 23 S CB 1.914 65.355 63.200 0.402 0.000 1.121 23 S HN 0.439 nan 8.310 nan 0.000 0.479 24 E N 0.049 120.347 120.200 0.163 0.000 2.222 24 E HA 0.691 5.036 4.350 -0.007 0.000 0.267 24 E C -1.407 175.241 176.600 0.079 0.000 0.884 24 E CA -1.172 55.294 56.400 0.110 0.000 0.764 24 E CB 1.792 31.533 29.700 0.069 0.000 1.169 24 E HN 0.345 nan 8.360 nan 0.000 0.413 25 V N 3.050 122.940 119.914 -0.040 0.000 2.459 25 V HA 0.311 4.427 4.120 -0.007 0.000 0.295 25 V C -0.402 175.567 176.094 -0.209 0.000 1.029 25 V CA -0.717 61.577 62.300 -0.011 0.000 0.874 25 V CB 1.217 33.065 31.823 0.042 0.000 0.985 25 V HN 0.690 nan 8.190 nan 0.000 0.438 26 H N 3.521 122.607 119.070 0.028 0.000 2.572 26 H HA 0.433 4.985 4.556 -0.007 0.000 0.359 26 H C -0.742 174.563 175.328 -0.037 0.000 1.134 26 H CA -0.905 55.138 56.048 -0.008 0.000 1.187 26 H CB 2.672 32.411 29.762 -0.037 0.000 1.597 26 H HN 0.466 nan 8.280 nan 0.000 0.524 27 L N 2.317 123.554 121.223 0.023 0.000 2.410 27 L HA 0.390 4.726 4.340 -0.007 0.000 0.273 27 L C -0.229 176.590 176.870 -0.084 0.000 1.152 27 L CA 0.099 54.860 54.840 -0.132 0.000 0.855 27 L CB -0.166 41.735 42.059 -0.264 0.000 1.129 27 L HN 0.779 nan 8.230 nan 0.000 0.463 28 A N 4.868 127.629 122.820 -0.098 0.000 2.498 28 A HA 0.812 5.128 4.320 -0.007 0.000 0.298 28 A C -1.005 176.554 177.584 -0.041 0.000 1.075 28 A CA -0.877 51.123 52.037 -0.062 0.000 0.714 28 A CB 1.287 20.267 19.000 -0.034 0.000 1.299 28 A HN 0.628 nan 8.150 nan 0.000 0.407 29 R N 1.216 121.693 120.500 -0.039 0.000 2.229 29 R HA 0.384 4.720 4.340 -0.007 0.000 0.328 29 R C -1.032 175.276 176.300 0.013 0.000 1.009 29 R CA -0.357 55.727 56.100 -0.026 0.000 0.864 29 R CB 0.751 31.013 30.300 -0.064 0.000 1.085 29 R HN 0.681 nan 8.270 nan 0.000 0.453 30 D N 4.936 125.369 120.400 0.055 0.000 2.338 30 D HA 0.021 4.656 4.640 -0.007 0.000 0.255 30 D C 0.690 176.897 176.300 -0.155 0.000 1.237 30 D CA 0.053 54.047 54.000 -0.010 0.000 0.883 30 D CB 0.723 41.582 40.800 0.099 0.000 1.087 30 D HN 0.663 nan 8.370 nan 0.000 0.485 31 L N 3.485 124.571 121.223 -0.228 0.000 2.291 31 L HA 0.007 4.343 4.340 -0.007 0.000 0.214 31 L C 2.517 179.193 176.870 -0.323 0.000 1.120 31 L CA 0.327 54.999 54.840 -0.279 0.000 0.799 31 L CB -0.114 41.830 42.059 -0.192 0.000 0.925 31 L HN 0.381 nan 8.230 nan 0.000 0.446 32 R N 0.378 120.733 120.500 -0.243 0.000 2.057 32 R HA -0.111 4.225 4.340 -0.007 0.000 0.229 32 R C 1.016 177.262 176.300 -0.091 0.000 1.136 32 R CA 1.564 57.568 56.100 -0.160 0.000 0.952 32 R CB 0.130 30.345 30.300 -0.142 0.000 0.848 32 R HN 0.252 nan 8.270 nan 0.000 0.430 33 D N -0.384 119.973 120.400 -0.071 0.000 2.328 33 D HA 0.034 4.670 4.640 -0.007 0.000 0.221 33 D C -0.582 175.784 176.300 0.109 0.000 1.072 33 D CA 0.233 54.245 54.000 0.020 0.000 0.850 33 D CB -0.030 40.760 40.800 -0.017 0.000 0.922 33 D HN 0.289 nan 8.370 nan 0.000 0.516 34 H N 0.240 119.291 119.070 -0.031 0.000 2.591 34 H HA -0.211 4.341 4.556 -0.007 0.000 0.325 34 H C 0.255 175.576 175.328 -0.012 0.000 1.096 34 H CA 0.658 56.694 56.048 -0.020 0.000 1.108 34 H CB -1.032 28.720 29.762 -0.018 0.000 1.590 34 H HN 0.255 nan 8.280 nan 0.000 0.399 35 R N 1.173 121.708 120.500 0.058 0.000 2.621 35 R HA 0.212 4.548 4.340 -0.007 0.000 0.284 35 R C -1.252 175.082 176.300 0.056 0.000 0.998 35 R CA -0.790 55.344 56.100 0.056 0.000 0.895 35 R CB 1.532 31.845 30.300 0.022 0.000 1.195 35 R HN 0.010 nan 8.270 nan 0.000 0.450 36 D N 3.278 123.713 120.400 0.058 0.000 2.348 36 D HA 0.228 4.864 4.640 -0.007 0.000 0.253 36 D C -0.149 176.208 176.300 0.095 0.000 1.161 36 D CA 0.201 54.209 54.000 0.014 0.000 0.876 36 D CB 1.521 42.289 40.800 -0.053 0.000 1.160 36 D HN 0.332 nan 8.370 nan 0.000 0.459 37 V N -0.803 119.158 119.914 0.079 0.000 3.126 37 V HA 0.925 5.041 4.120 -0.007 0.000 0.314 37 V C -0.503 175.647 176.094 0.094 0.000 1.138 37 V CA -1.279 61.129 62.300 0.180 0.000 1.034 37 V CB 1.686 33.649 31.823 0.234 0.000 1.075 37 V HN 0.476 nan 8.190 nan 0.000 0.442 38 A N 1.125 124.037 122.820 0.154 0.000 2.292 38 A HA 0.824 5.140 4.320 -0.007 0.000 0.319 38 A C -0.569 177.044 177.584 0.048 0.000 1.206 38 A CA -0.610 51.495 52.037 0.114 0.000 0.835 38 A CB 1.130 20.233 19.000 0.173 0.000 1.164 38 A HN 1.301 nan 8.150 nan 0.000 0.505 39 V N 3.161 123.094 119.914 0.031 0.000 2.409 39 V HA 0.372 4.488 4.120 -0.007 0.000 0.291 39 V C 0.163 176.326 176.094 0.115 0.000 1.020 39 V CA -0.662 61.638 62.300 -0.001 0.000 0.848 39 V CB 1.445 33.178 31.823 -0.149 0.000 0.990 39 V HN 0.917 nan 8.190 nan 0.000 0.430 40 K N 4.099 124.598 120.400 0.165 0.000 2.211 40 K HA 0.758 5.074 4.320 -0.007 0.000 0.275 40 K C -1.412 175.404 176.600 0.360 0.000 1.024 40 K CA -0.337 56.101 56.287 0.251 0.000 0.887 40 K CB 1.630 34.271 32.500 0.236 0.000 1.084 40 K HN 0.511 nan 8.250 nan 0.000 0.463 41 V N 4.481 124.554 119.914 0.265 0.000 2.876 41 V HA 0.237 4.353 4.120 -0.007 0.000 0.312 41 V C -0.598 175.376 176.094 -0.200 0.000 1.085 41 V CA -1.231 61.084 62.300 0.024 0.000 0.945 41 V CB 1.661 33.502 31.823 0.030 0.000 1.017 41 V HN 0.762 nan 8.190 nan 0.000 0.428 42 L N 3.886 124.633 121.223 -0.794 0.000 2.578 42 L HA 0.161 4.497 4.340 -0.007 0.000 0.279 42 L C 0.828 177.595 176.870 -0.172 0.000 1.227 42 L CA 0.632 55.134 54.840 -0.563 0.000 0.900 42 L CB -0.160 41.548 42.059 -0.586 0.000 1.144 42 L HN 0.624 nan 8.230 nan 0.000 0.496 43 R N 3.851 124.305 120.500 -0.076 0.000 2.638 43 R HA 0.033 4.369 4.340 -0.007 0.000 0.268 43 R C 1.367 177.626 176.300 -0.069 0.000 1.006 43 R CA 0.477 56.544 56.100 -0.055 0.000 1.088 43 R CB 0.341 30.591 30.300 -0.083 0.000 0.950 43 R HN 0.930 nan 8.270 nan 0.000 0.419 44 A N 3.003 125.795 122.820 -0.048 0.000 2.019 44 A HA -0.196 4.120 4.320 -0.007 0.000 0.219 44 A C 1.465 179.020 177.584 -0.049 0.000 1.164 44 A CA 1.783 53.795 52.037 -0.041 0.000 0.644 44 A CB -0.258 18.724 19.000 -0.030 0.000 0.805 44 A HN 0.903 nan 8.150 nan 0.000 0.449 45 D N 0.074 120.430 120.400 -0.073 0.000 2.213 45 D HA -0.054 4.582 4.640 -0.007 0.000 0.205 45 D C 1.529 177.787 176.300 -0.069 0.000 0.961 45 D CA 0.656 54.614 54.000 -0.070 0.000 0.853 45 D CB -0.585 40.163 40.800 -0.086 0.000 0.967 45 D HN 0.470 nan 8.370 nan 0.000 0.496 46 L N 0.285 121.437 121.223 -0.118 0.000 2.591 46 L HA 0.287 4.623 4.340 -0.007 0.000 0.228 46 L C 2.321 179.197 176.870 0.009 0.000 1.133 46 L CA 0.223 54.986 54.840 -0.129 0.000 0.880 46 L CB -0.117 41.670 42.059 -0.454 0.000 1.033 46 L HN 0.008 nan 8.230 nan 0.000 0.450 47 A N 0.067 122.889 122.820 0.004 0.000 2.066 47 A HA -0.078 4.237 4.320 -0.007 0.000 0.218 47 A C 2.191 179.820 177.584 0.074 0.000 1.157 47 A CA 0.880 52.943 52.037 0.043 0.000 0.670 47 A CB -0.168 18.837 19.000 0.008 0.000 0.804 47 A HN 0.238 nan 8.150 nan 0.000 0.453 48 R N 0.286 120.820 120.500 0.056 0.000 2.297 48 R HA 0.038 4.374 4.340 -0.007 0.000 0.197 48 R C -0.388 175.957 176.300 0.075 0.000 0.943 48 R CA 0.098 56.225 56.100 0.045 0.000 1.038 48 R CB -0.331 29.984 30.300 0.026 0.000 0.957 48 R HN 0.435 nan 8.270 nan 0.000 0.484 49 D N 2.034 122.519 120.400 0.141 0.000 2.339 49 D HA 0.072 4.708 4.640 -0.007 0.000 0.241 49 D C -1.438 174.983 176.300 0.201 0.000 1.183 49 D CA -2.124 51.991 54.000 0.191 0.000 0.859 49 D CB 1.763 42.774 40.800 0.352 0.000 1.067 49 D HN -0.057 nan 8.370 nan 0.000 0.484 50 P HA -0.138 nan 4.420 nan 0.000 0.218 50 P C 1.305 178.702 177.300 0.161 0.000 1.148 50 P CA 1.078 64.253 63.100 0.125 0.000 0.822 50 P CB 0.199 31.930 31.700 0.053 0.000 0.784 51 S N -0.692 115.057 115.700 0.082 0.000 2.368 51 S HA -0.108 4.358 4.470 -0.007 0.000 0.224 51 S C 1.807 176.374 174.600 -0.055 0.000 1.029 51 S CA 1.117 59.298 58.200 -0.031 0.000 0.988 51 S CB -1.220 61.885 63.200 -0.159 0.000 0.838 51 S HN -0.074 nan 8.310 nan 0.000 0.462 52 F N -0.046 119.980 119.950 0.126 0.000 2.163 52 F HA 0.033 4.556 4.527 -0.006 0.000 0.297 52 F C 2.172 178.081 175.800 0.181 0.000 1.094 52 F CA 0.808 58.892 58.000 0.140 0.000 1.290 52 F CB -0.890 38.184 39.000 0.123 0.000 1.017 52 F HN 0.410 nan 8.300 nan 0.000 0.483 53 Y N 0.633 121.083 120.300 0.251 0.000 2.151 53 Y HA -0.280 4.266 4.550 -0.007 0.000 0.284 53 Y C 2.085 178.096 175.900 0.184 0.000 1.166 53 Y CA 1.709 59.916 58.100 0.178 0.000 1.163 53 Y CB -0.546 37.977 38.460 0.105 0.000 0.974 53 Y HN 0.011 nan 8.280 nan 0.000 0.511 54 L N -0.341 121.026 121.223 0.240 0.000 2.027 54 L HA -0.209 4.127 4.340 -0.007 0.000 0.206 54 L C 2.702 179.599 176.870 0.046 0.000 1.074 54 L CA 1.441 56.352 54.840 0.118 0.000 0.745 54 L CB -0.520 41.615 42.059 0.126 0.000 0.898 54 L HN 0.135 nan 8.230 nan 0.000 0.433 55 R N -0.729 119.816 120.500 0.074 0.000 2.091 55 R HA -0.220 4.116 4.340 -0.007 0.000 0.238 55 R C 2.308 178.649 176.300 0.069 0.000 1.136 55 R CA 1.926 58.060 56.100 0.058 0.000 0.959 55 R CB -0.590 29.753 30.300 0.071 0.000 0.856 55 R HN 0.224 nan 8.270 nan 0.000 0.437 56 F N 1.704 121.650 119.950 -0.006 0.000 2.102 56 F HA -0.186 4.336 4.527 -0.007 0.000 0.298 56 F C 2.423 178.158 175.800 -0.108 0.000 1.105 56 F CA 1.496 59.475 58.000 -0.035 0.000 1.239 56 F CB 0.038 39.016 39.000 -0.036 0.000 0.991 56 F HN -0.145 nan 8.300 nan 0.000 0.474 57 R N -0.057 120.448 120.500 0.008 0.000 2.075 57 R HA -0.096 4.240 4.340 -0.007 0.000 0.232 57 R C 2.307 178.540 176.300 -0.112 0.000 1.126 57 R CA 1.486 57.533 56.100 -0.088 0.000 0.963 57 R CB -0.434 29.764 30.300 -0.169 0.000 0.858 57 R HN 0.318 nan 8.270 nan 0.000 0.435 58 R N 0.156 120.606 120.500 -0.082 0.000 2.193 58 R HA -0.031 4.305 4.340 -0.007 0.000 0.213 58 R C 1.480 177.724 176.300 -0.093 0.000 1.055 58 R CA 0.951 57.010 56.100 -0.068 0.000 0.995 58 R CB 0.243 30.522 30.300 -0.035 0.000 0.893 58 R HN 0.378 nan 8.270 nan 0.000 0.459 59 E N -0.246 119.876 120.200 -0.131 0.000 2.357 59 E HA 0.150 4.496 4.350 -0.007 0.000 0.190 59 E C 1.882 178.345 176.600 -0.229 0.000 1.022 59 E CA 0.339 56.656 56.400 -0.139 0.000 1.068 59 E CB -0.196 29.449 29.700 -0.092 0.000 1.465 59 E HN 0.113 nan 8.360 nan 0.000 0.503 60 A N 1.584 124.179 122.820 -0.376 0.000 1.892 60 A HA -0.278 4.038 4.320 -0.007 0.000 0.218 60 A C 2.067 179.365 177.584 -0.477 0.000 1.188 60 A CA 1.770 53.502 52.037 -0.510 0.000 0.631 60 A CB -0.684 17.741 19.000 -0.958 0.000 0.822 60 A HN 0.209 nan 8.150 nan 0.000 0.447 61 Q N -0.802 118.666 119.800 -0.555 0.000 2.436 61 Q HA -0.048 4.288 4.340 -0.007 0.000 0.209 61 Q C 0.619 176.517 176.000 -0.170 0.000 0.965 61 Q CA 0.612 56.231 55.803 -0.306 0.000 0.910 61 Q CB -0.024 28.588 28.738 -0.209 0.000 0.980 61 Q HN 0.583 nan 8.270 nan 0.000 0.491 62 N N 0.093 118.695 118.700 -0.162 0.000 2.268 62 N HA 0.108 4.844 4.740 -0.007 0.000 0.204 62 N C -0.590 174.871 175.510 -0.081 0.000 1.124 62 N CA 0.021 53.011 53.050 -0.100 0.000 0.838 62 N CB 0.473 38.908 38.487 -0.085 0.000 0.994 62 N HN 0.082 nan 8.380 nan 0.000 0.489 63 A N 0.901 123.666 122.820 -0.092 0.000 2.548 63 A HA 0.405 4.721 4.320 -0.007 0.000 0.247 63 A C 0.748 178.315 177.584 -0.029 0.000 1.067 63 A CA -0.251 51.752 52.037 -0.058 0.000 0.757 63 A CB 0.014 18.981 19.000 -0.055 0.000 0.996 63 A HN 0.291 nan 8.150 nan 0.000 0.504 64 A N 2.318 125.136 122.820 -0.003 0.000 2.445 64 A HA 0.535 4.851 4.320 -0.007 0.000 0.242 64 A C 0.736 178.304 177.584 -0.027 0.000 1.075 64 A CA 0.326 52.357 52.037 -0.010 0.000 0.777 64 A CB 0.067 19.067 19.000 -0.000 0.000 1.013 64 A HN 2.178 nan 8.150 nan 0.000 0.493 65 A N 2.166 124.970 122.820 -0.027 0.000 2.249 65 A HA 0.652 4.968 4.320 -0.007 0.000 0.314 65 A C -0.474 177.099 177.584 -0.018 0.000 1.290 65 A CA -0.295 51.727 52.037 -0.026 0.000 0.893 65 A CB -0.007 18.995 19.000 0.003 0.000 1.165 65 A HN 0.793 nan 8.150 nan 0.000 0.530 66 L N 1.948 123.148 121.223 -0.038 0.000 2.409 66 L HA 0.450 4.786 4.340 -0.007 0.000 0.262 66 L C -0.476 176.399 176.870 0.009 0.000 0.992 66 L CA -0.894 53.964 54.840 0.029 0.000 0.817 66 L CB 2.526 44.546 42.059 -0.066 0.000 1.350 66 L HN 0.726 nan 8.230 nan 0.000 0.411 67 N N 1.332 120.070 118.700 0.063 0.000 2.621 67 N HA 0.366 5.102 4.740 -0.007 0.000 0.237 67 N C -1.341 173.930 175.510 -0.398 0.000 0.997 67 N CA -0.187 52.816 53.050 -0.077 0.000 0.918 67 N CB 0.339 38.838 38.487 0.019 0.000 1.122 67 N HN 0.623 nan 8.380 nan 0.000 0.510 68 H N 1.766 120.525 119.070 -0.520 0.000 3.046 68 H HA 0.399 4.951 4.556 -0.007 0.000 0.363 68 H C -2.160 172.971 175.328 -0.328 0.000 1.203 68 H CA -1.459 54.189 56.048 -0.667 0.000 1.169 68 H CB 2.055 31.216 29.762 -1.001 0.000 1.851 68 H HN 0.267 nan 8.280 nan 0.000 0.546 69 P HA 0.002 nan 4.420 nan 0.000 0.222 69 P C 0.275 177.501 177.300 -0.124 0.000 1.147 69 P CA 1.497 64.402 63.100 -0.326 0.000 0.790 69 P CB 0.308 31.790 31.700 -0.364 0.000 0.780 70 A N -1.402 121.455 122.820 0.062 0.000 2.423 70 A HA 0.269 4.585 4.320 -0.007 0.000 0.246 70 A C 0.617 178.275 177.584 0.124 0.000 1.278 70 A CA -0.048 52.067 52.037 0.130 0.000 0.903 70 A CB -0.448 18.668 19.000 0.194 0.000 0.997 70 A HN 0.102 nan 8.150 nan 0.000 0.510 71 I N 0.434 121.047 120.570 0.071 0.000 2.465 71 I HA 0.245 4.410 4.170 -0.007 0.000 0.291 71 I C -0.635 175.482 176.117 -0.001 0.000 1.014 71 I CA -1.044 60.281 61.300 0.041 0.000 1.093 71 I CB 2.297 40.224 38.000 -0.121 0.000 1.267 71 I HN -0.215 nan 8.210 nan 0.000 0.431 72 V N 5.885 125.821 119.914 0.036 0.000 2.421 72 V HA 0.167 4.283 4.120 -0.007 0.000 0.271 72 V C 0.894 176.932 176.094 -0.093 0.000 1.031 72 V CA -0.279 62.004 62.300 -0.027 0.000 1.032 72 V CB 0.674 32.494 31.823 -0.005 0.000 1.009 72 V HN 0.842 nan 8.190 nan 0.000 0.477 73 A N 5.804 128.522 122.820 -0.171 0.000 2.425 73 A HA 0.538 4.854 4.320 -0.007 0.000 0.242 73 A C -0.154 177.169 177.584 -0.434 0.000 1.077 73 A CA -0.214 51.675 52.037 -0.247 0.000 0.781 73 A CB 0.492 19.376 19.000 -0.194 0.000 1.020 73 A HN 0.649 nan 8.150 nan 0.000 0.494 74 V N 2.551 122.291 119.914 -0.290 0.000 2.398 74 V HA 0.266 4.382 4.120 -0.007 0.000 0.286 74 V C -0.117 175.894 176.094 -0.139 0.000 1.026 74 V CA -0.089 62.067 62.300 -0.240 0.000 0.868 74 V CB 0.919 32.689 31.823 -0.089 0.000 0.982 74 V HN 0.920 nan 8.190 nan 0.000 0.443 75 Y N 1.255 121.586 120.300 0.052 0.000 2.441 75 Y HA 0.373 4.919 4.550 -0.006 0.000 0.288 75 Y C 0.840 176.791 175.900 0.085 0.000 1.118 75 Y CA -0.272 57.870 58.100 0.070 0.000 1.215 75 Y CB 0.422 38.935 38.460 0.089 0.000 1.118 75 Y HN 0.631 nan 8.280 nan 0.000 0.547 76 D N -1.705 118.831 120.400 0.226 0.000 2.648 76 D HA 0.379 5.015 4.640 -0.007 0.000 0.244 76 D C -1.026 175.351 176.300 0.130 0.000 1.244 76 D CA -0.199 53.920 54.000 0.198 0.000 0.772 76 D CB 1.717 42.698 40.800 0.303 0.000 1.379 76 D HN 0.053 nan 8.370 nan 0.000 0.428 77 T N -1.121 113.472 114.554 0.064 0.000 2.883 77 T HA 0.961 5.307 4.350 -0.007 0.000 0.296 77 T C 0.131 174.676 174.700 -0.258 0.000 1.117 77 T CA -0.257 61.800 62.100 -0.072 0.000 1.006 77 T CB 1.942 70.770 68.868 -0.067 0.000 1.191 77 T HN 0.691 nan 8.240 nan 0.000 0.508 78 G N -0.342 108.061 108.800 -0.662 0.000 2.340 78 G HA2 0.520 4.476 3.960 -0.007 0.000 0.299 78 G HA3 0.520 4.476 3.960 -0.007 0.000 0.299 78 G C -2.110 172.320 174.900 -0.782 0.000 1.291 78 G CA -0.757 43.895 45.100 -0.748 0.000 0.841 78 G HN 0.916 nan 8.290 nan 0.000 0.500 79 E N -0.643 119.353 120.200 -0.341 0.000 2.294 79 E HA 0.586 4.931 4.350 -0.007 0.000 0.272 79 E C -0.227 176.471 176.600 0.164 0.000 0.896 79 E CA -0.692 55.686 56.400 -0.036 0.000 0.802 79 E CB 1.583 31.302 29.700 0.031 0.000 1.267 79 E HN 0.917 nan 8.360 nan 0.000 0.406 80 A N 3.967 126.966 122.820 0.298 0.000 2.327 80 A HA 0.394 4.710 4.320 -0.007 0.000 0.283 80 A C -0.181 177.489 177.584 0.142 0.000 1.127 80 A CA -0.513 51.672 52.037 0.248 0.000 0.810 80 A CB 0.760 19.901 19.000 0.235 0.000 1.066 80 A HN 0.566 nan 8.150 nan 0.000 0.492 81 E N 1.454 121.715 120.200 0.103 0.000 2.194 81 E HA 0.519 4.865 4.350 -0.007 0.000 0.284 81 E C 0.351 176.981 176.600 0.050 0.000 1.035 81 E CA 0.395 56.834 56.400 0.065 0.000 0.836 81 E CB 1.077 30.806 29.700 0.048 0.000 1.070 81 E HN 0.857 nan 8.360 nan 0.000 0.401 82 T N 2.378 116.954 114.554 0.038 0.000 2.885 82 T HA 0.420 4.766 4.350 -0.007 0.000 0.285 82 T C -1.594 173.112 174.700 0.011 0.000 1.019 82 T CA -2.077 60.037 62.100 0.023 0.000 1.010 82 T CB 1.068 69.949 68.868 0.022 0.000 1.022 82 T HN -0.066 nan 8.240 nan 0.000 0.466 83 P HA -0.195 nan 4.420 nan 0.000 0.218 83 P C 1.651 178.949 177.300 -0.003 0.000 1.152 83 P CA 1.782 64.882 63.100 -0.001 0.000 0.857 83 P CB 0.062 31.760 31.700 -0.003 0.000 0.787 84 A N -1.098 121.720 122.820 -0.003 0.000 1.929 84 A HA 0.370 4.686 4.320 -0.007 0.000 0.216 84 A C 1.294 178.872 177.584 -0.011 0.000 1.176 84 A CA 1.620 53.653 52.037 -0.006 0.000 0.628 84 A CB -0.783 18.214 19.000 -0.004 0.000 0.816 84 A HN 0.425 nan 8.150 nan 0.000 0.444 85 G N -2.326 106.471 108.800 -0.006 0.000 2.341 85 G HA2 0.378 4.334 3.960 -0.007 0.000 0.293 85 G HA3 0.378 4.334 3.960 -0.007 0.000 0.293 85 G C -3.471 171.435 174.900 0.010 0.000 1.298 85 G CA -0.337 44.753 45.100 -0.016 0.000 0.868 85 G HN 0.004 nan 8.290 nan 0.000 0.540 86 P HA 0.407 nan 4.420 nan 0.000 0.271 86 P C -0.777 176.614 177.300 0.152 0.000 1.220 86 P CA -0.011 63.136 63.100 0.078 0.000 0.768 86 P CB 1.553 33.298 31.700 0.077 0.000 0.848 87 L N 6.544 127.855 121.223 0.147 0.000 2.345 87 L HA 0.513 4.849 4.340 -0.007 0.000 0.274 87 L C -2.566 174.369 176.870 0.109 0.000 0.999 87 L CA -2.596 52.312 54.840 0.114 0.000 0.849 87 L CB 1.758 43.860 42.059 0.071 0.000 1.220 87 L HN 0.181 nan 8.230 nan 0.000 0.422 88 P HA 0.304 nan 4.420 nan 0.000 0.278 88 P C -1.790 175.508 177.300 -0.004 0.000 1.238 88 P CA 0.045 63.117 63.100 -0.047 0.000 0.794 88 P CB 0.968 32.616 31.700 -0.087 0.000 0.955 89 Y N 0.369 120.762 120.300 0.156 0.000 2.625 89 Y HA 0.770 5.316 4.550 -0.007 0.000 0.338 89 Y C -1.542 174.504 175.900 0.243 0.000 1.123 89 Y CA -1.674 56.556 58.100 0.217 0.000 1.046 89 Y CB 1.214 39.709 38.460 0.058 0.000 1.299 89 Y HN 0.338 nan 8.280 nan 0.000 0.464 90 I N 2.155 122.993 120.570 0.448 0.000 2.533 90 I HA 0.705 4.871 4.170 -0.007 0.000 0.290 90 I C -1.717 174.510 176.117 0.184 0.000 1.056 90 I CA -1.058 60.377 61.300 0.226 0.000 1.057 90 I CB 1.850 39.892 38.000 0.070 0.000 1.240 90 I HN 0.621 nan 8.210 nan 0.000 0.423 91 V N 8.127 128.114 119.914 0.122 0.000 2.427 91 V HA 0.565 4.681 4.120 -0.007 0.000 0.286 91 V C 0.242 176.344 176.094 0.014 0.000 1.034 91 V CA -0.444 61.869 62.300 0.020 0.000 0.893 91 V CB 1.244 33.020 31.823 -0.079 0.000 0.982 91 V HN 0.835 nan 8.190 nan 0.000 0.452 92 M N 1.570 121.152 119.600 -0.030 0.000 2.716 92 M HA 0.664 5.140 4.480 -0.007 0.000 0.278 92 M C -0.470 175.703 176.300 -0.212 0.000 1.281 92 M CA -0.836 54.308 55.300 -0.260 0.000 0.814 92 M CB 2.092 34.594 32.600 -0.162 0.000 1.719 92 M HN 0.563 nan 8.290 nan 0.000 0.457 93 E N 1.443 121.370 120.200 -0.456 0.000 2.465 93 E HA -0.028 4.318 4.350 -0.007 0.000 0.260 93 E C -1.709 174.952 176.600 0.101 0.000 0.980 93 E CA -0.117 56.245 56.400 -0.062 0.000 0.927 93 E CB 0.512 30.147 29.700 -0.109 0.000 0.934 93 E HN 0.540 nan 8.360 nan 0.000 0.459 94 Y N 4.764 125.112 120.300 0.079 0.000 2.359 94 Y HA 0.303 4.849 4.550 -0.007 0.000 0.334 94 Y C -1.086 174.835 175.900 0.035 0.000 1.058 94 Y CA -0.624 57.508 58.100 0.053 0.000 1.244 94 Y CB 0.773 39.276 38.460 0.071 0.000 1.187 94 Y HN 0.224 nan 8.280 nan 0.000 0.510 95 V N 6.917 126.544 119.914 -0.478 0.000 2.378 95 V HA 0.150 4.266 4.120 -0.007 0.000 0.288 95 V C -0.666 174.954 176.094 -0.790 0.000 1.016 95 V CA -0.975 61.006 62.300 -0.532 0.000 0.840 95 V CB 1.350 33.045 31.823 -0.213 0.000 0.994 95 V HN 0.717 nan 8.190 nan 0.000 0.431 96 D N 4.095 123.986 120.400 -0.849 0.000 2.422 96 D HA 0.584 5.220 4.640 -0.007 0.000 0.227 96 D C 0.344 176.526 176.300 -0.197 0.000 1.190 96 D CA 0.912 54.647 54.000 -0.441 0.000 0.905 96 D CB 0.619 41.268 40.800 -0.252 0.000 1.034 96 D HN 0.815 nan 8.370 nan 0.000 0.507 97 G N 0.807 109.534 108.800 -0.122 0.000 2.341 97 G HA2 0.426 4.382 3.960 -0.007 0.000 0.299 97 G HA3 0.426 4.382 3.960 -0.007 0.000 0.299 97 G C -1.725 173.148 174.900 -0.045 0.000 1.274 97 G CA -0.462 44.593 45.100 -0.075 0.000 0.853 97 G HN 0.283 nan 8.290 nan 0.000 0.493 98 V N 0.622 120.512 119.914 -0.040 0.000 2.789 98 V HA 0.676 4.791 4.120 -0.007 0.000 0.311 98 V C 0.699 176.769 176.094 -0.039 0.000 1.073 98 V CA -0.166 62.117 62.300 -0.029 0.000 0.921 98 V CB 1.718 33.531 31.823 -0.016 0.000 1.009 98 V HN 1.364 nan 8.190 nan 0.000 0.426 99 T N 1.380 115.907 114.554 -0.044 0.000 2.856 99 T HA 0.331 4.677 4.350 -0.007 0.000 0.306 99 T C 1.229 175.897 174.700 -0.053 0.000 1.062 99 T CA -0.301 61.764 62.100 -0.057 0.000 1.083 99 T CB 0.531 69.356 68.868 -0.073 0.000 0.984 99 T HN 0.432 nan 8.240 nan 0.000 0.542 100 L N 0.410 121.593 121.223 -0.067 0.000 2.131 100 L HA -0.061 4.275 4.340 -0.007 0.000 0.210 100 L C 3.162 180.002 176.870 -0.049 0.000 1.092 100 L CA 1.372 56.176 54.840 -0.061 0.000 0.759 100 L CB -0.600 41.410 42.059 -0.082 0.000 0.903 100 L HN 0.802 nan 8.230 nan 0.000 0.435 101 R N 0.467 120.928 120.500 -0.066 0.000 2.073 101 R HA -0.190 4.146 4.340 -0.007 0.000 0.234 101 R C 1.838 178.137 176.300 -0.003 0.000 1.134 101 R CA 2.023 58.096 56.100 -0.045 0.000 0.952 101 R CB -0.134 30.120 30.300 -0.077 0.000 0.850 101 R HN 0.287 nan 8.270 nan 0.000 0.433 102 D N 0.445 120.835 120.400 -0.018 0.000 2.144 102 D HA -0.151 4.485 4.640 -0.007 0.000 0.199 102 D C 1.937 178.276 176.300 0.066 0.000 0.984 102 D CA 1.241 55.258 54.000 0.028 0.000 0.834 102 D CB -0.132 40.666 40.800 -0.003 0.000 0.955 102 D HN 0.351 nan 8.370 nan 0.000 0.465 103 I N 0.260 120.843 120.570 0.022 0.000 2.252 103 I HA -0.213 3.952 4.170 -0.007 0.000 0.245 103 I C 2.368 178.495 176.117 0.017 0.000 1.102 103 I CA 0.553 61.861 61.300 0.013 0.000 1.385 103 I CB -0.075 37.919 38.000 -0.009 0.000 1.064 103 I HN -0.113 nan 8.210 nan 0.000 0.414 104 V N 0.409 120.336 119.914 0.022 0.000 2.343 104 V HA -0.324 3.792 4.120 -0.007 0.000 0.247 104 V C 2.485 178.604 176.094 0.042 0.000 1.051 104 V CA 2.340 64.650 62.300 0.018 0.000 1.036 104 V CB -0.939 30.897 31.823 0.021 0.000 0.654 104 V HN 0.511 nan 8.190 nan 0.000 0.451 105 H N 1.233 120.294 119.070 -0.016 0.000 2.326 105 H HA -0.147 4.405 4.556 -0.007 0.000 0.301 105 H C 2.392 177.715 175.328 -0.008 0.000 1.081 105 H CA 2.411 58.453 56.048 -0.009 0.000 1.334 105 H CB -0.176 29.580 29.762 -0.011 0.000 1.385 105 H HN 0.544 nan 8.280 nan 0.000 0.504 106 T N -2.519 112.007 114.554 -0.047 0.000 3.009 106 T HA 0.046 4.392 4.350 -0.007 0.000 0.258 106 T C 1.504 176.153 174.700 -0.084 0.000 1.063 106 T CA 1.040 63.075 62.100 -0.108 0.000 1.139 106 T CB 0.135 69.008 68.868 0.008 0.000 0.890 106 T HN 0.508 nan 8.240 nan 0.000 0.471 107 E N 0.466 120.637 120.200 -0.049 0.000 2.539 107 E HA 0.445 4.791 4.350 -0.007 0.000 0.215 107 E C 1.088 177.666 176.600 -0.036 0.000 0.965 107 E CA -0.046 56.332 56.400 -0.036 0.000 1.019 107 E CB 0.982 30.670 29.700 -0.020 0.000 1.059 107 E HN 0.637 nan 8.360 nan 0.000 0.496 108 G N 2.538 111.311 108.800 -0.045 0.000 2.681 108 G HA2 -0.206 3.750 3.960 -0.007 0.000 0.220 108 G HA3 -0.206 3.750 3.960 -0.007 0.000 0.220 108 G C -2.668 172.195 174.900 -0.062 0.000 1.353 108 G CA -0.947 44.123 45.100 -0.050 0.000 0.872 108 G HN -0.030 nan 8.290 nan 0.000 0.557 109 P HA 0.339 nan 4.420 nan 0.000 0.269 109 P C 0.409 177.670 177.300 -0.064 0.000 1.209 109 P CA 0.187 63.202 63.100 -0.142 0.000 0.776 109 P CB 0.307 31.802 31.700 -0.343 0.000 0.876 110 M N 1.127 120.696 119.600 -0.051 0.000 2.241 110 M HA 0.148 4.624 4.480 -0.007 0.000 0.335 110 M C 1.070 177.366 176.300 -0.006 0.000 1.122 110 M CA -0.215 55.071 55.300 -0.023 0.000 1.164 110 M CB 0.218 32.805 32.600 -0.021 0.000 1.459 110 M HN 0.379 nan 8.290 nan 0.000 0.461 111 T N -0.457 114.101 114.554 0.006 0.000 2.939 111 T HA 0.049 4.395 4.350 -0.007 0.000 0.319 111 T C -2.070 172.635 174.700 0.009 0.000 1.082 111 T CA -1.170 60.938 62.100 0.013 0.000 1.133 111 T CB -0.003 68.870 68.868 0.007 0.000 1.019 111 T HN 0.435 nan 8.240 nan 0.000 0.548 112 P HA -0.108 nan 4.420 nan 0.000 0.216 112 P C 1.605 178.915 177.300 0.016 0.000 1.153 112 P CA 1.062 64.164 63.100 0.005 0.000 0.858 112 P CB 0.089 31.788 31.700 -0.003 0.000 0.789 113 K N -0.581 119.824 120.400 0.009 0.000 2.057 113 K HA -0.082 4.234 4.320 -0.007 0.000 0.206 113 K C 2.193 178.859 176.600 0.111 0.000 1.050 113 K CA 1.082 57.396 56.287 0.045 0.000 0.935 113 K CB -0.769 31.699 32.500 -0.054 0.000 0.715 113 K HN 0.122 nan 8.250 nan 0.000 0.439 114 R N 0.701 121.236 120.500 0.058 0.000 2.081 114 R HA -0.095 4.241 4.340 -0.007 0.000 0.235 114 R C 2.165 178.481 176.300 0.026 0.000 1.131 114 R CA 1.428 57.554 56.100 0.043 0.000 0.960 114 R CB -0.196 30.115 30.300 0.019 0.000 0.856 114 R HN 0.174 nan 8.270 nan 0.000 0.436 115 A N 0.970 123.799 122.820 0.016 0.000 1.908 115 A HA -0.172 4.144 4.320 -0.007 0.000 0.218 115 A C 2.133 179.721 177.584 0.007 0.000 1.181 115 A CA 1.475 53.513 52.037 0.000 0.000 0.627 115 A CB -0.496 18.497 19.000 -0.011 0.000 0.818 115 A HN 0.344 nan 8.150 nan 0.000 0.445 116 I N -0.537 120.055 120.570 0.037 0.000 2.226 116 I HA -0.268 3.898 4.170 -0.007 0.000 0.245 116 I C 2.503 178.619 176.117 -0.001 0.000 1.100 116 I CA 1.674 62.999 61.300 0.041 0.000 1.374 116 I CB -0.418 37.654 38.000 0.121 0.000 1.057 116 I HN 0.415 nan 8.210 nan 0.000 0.413 117 E N 0.207 120.407 120.200 0.001 0.000 2.058 117 E HA -0.210 4.136 4.350 -0.007 0.000 0.194 117 E C 2.305 178.874 176.600 -0.052 0.000 0.997 117 E CA 1.672 58.030 56.400 -0.071 0.000 0.801 117 E CB -0.159 29.518 29.700 -0.039 0.000 0.746 117 E HN 0.268 nan 8.360 nan 0.000 0.450 118 V N 1.419 121.315 119.914 -0.030 0.000 2.295 118 V HA -0.247 3.869 4.120 -0.007 0.000 0.246 118 V C 2.183 178.253 176.094 -0.040 0.000 1.049 118 V CA 1.301 63.581 62.300 -0.034 0.000 1.024 118 V CB -0.350 31.455 31.823 -0.031 0.000 0.648 118 V HN 0.300 nan 8.190 nan 0.000 0.447 119 I N 0.476 121.023 120.570 -0.039 0.000 2.353 119 I HA -0.117 4.048 4.170 -0.007 0.000 0.248 119 I C 2.693 178.780 176.117 -0.050 0.000 1.119 119 I CA 1.633 62.907 61.300 -0.044 0.000 1.417 119 I CB -1.669 36.308 38.000 -0.038 0.000 1.078 119 I HN 0.294 nan 8.210 nan 0.000 0.421 120 A N 0.862 123.647 122.820 -0.057 0.000 1.908 120 A HA -0.224 4.092 4.320 -0.007 0.000 0.218 120 A C 1.979 179.533 177.584 -0.050 0.000 1.181 120 A CA 1.985 53.982 52.037 -0.067 0.000 0.627 120 A CB -0.568 18.377 19.000 -0.091 0.000 0.818 120 A HN 0.338 nan 8.150 nan 0.000 0.445 121 D N -0.021 120.354 120.400 -0.043 0.000 2.144 121 D HA -0.020 4.616 4.640 -0.007 0.000 0.200 121 D C 2.224 178.521 176.300 -0.005 0.000 0.978 121 D CA 1.401 55.390 54.000 -0.018 0.000 0.833 121 D CB -0.448 40.342 40.800 -0.018 0.000 0.961 121 D HN 0.425 nan 8.370 nan 0.000 0.470 122 A N 0.365 123.173 122.820 -0.020 0.000 1.940 122 A HA -0.203 4.113 4.320 -0.007 0.000 0.219 122 A C 2.505 180.076 177.584 -0.021 0.000 1.176 122 A CA 1.235 53.260 52.037 -0.020 0.000 0.631 122 A CB -0.953 18.017 19.000 -0.050 0.000 0.814 122 A HN 0.341 nan 8.150 nan 0.000 0.446 123 C N -0.734 118.548 119.300 -0.031 0.000 2.425 123 C HA -0.138 4.318 4.460 -0.007 0.000 0.277 123 C C 2.897 177.867 174.990 -0.033 0.000 1.280 123 C CA 1.201 60.201 59.018 -0.029 0.000 1.744 123 C CB -1.360 26.354 27.740 -0.043 0.000 1.989 123 C HN 0.675 nan 8.230 nan 0.000 0.491 124 Q N 0.716 120.499 119.800 -0.029 0.000 2.084 124 Q HA -0.134 4.202 4.340 -0.007 0.000 0.202 124 Q C 2.554 178.428 176.000 -0.210 0.000 0.978 124 Q CA 1.723 57.499 55.803 -0.045 0.000 0.844 124 Q CB -0.386 28.386 28.738 0.058 0.000 0.898 124 Q HN 0.745 nan 8.270 nan 0.000 0.426 125 A N 1.338 124.067 122.820 -0.152 0.000 1.883 125 A HA -0.176 4.140 4.320 -0.007 0.000 0.217 125 A C 2.138 179.676 177.584 -0.077 0.000 1.186 125 A CA 1.215 53.150 52.037 -0.170 0.000 0.624 125 A CB -0.787 18.268 19.000 0.091 0.000 0.822 125 A HN 0.270 nan 8.150 nan 0.000 0.444 126 L N -0.652 120.551 121.223 -0.033 0.000 2.017 126 L HA -0.230 4.106 4.340 -0.007 0.000 0.208 126 L C 2.562 179.155 176.870 -0.462 0.000 1.073 126 L CA 1.780 56.498 54.840 -0.205 0.000 0.745 126 L CB -0.757 41.210 42.059 -0.153 0.000 0.894 126 L HN 0.591 nan 8.230 nan 0.000 0.432 127 N N 0.407 119.000 118.700 -0.180 0.000 2.037 127 N HA -0.310 4.426 4.740 -0.007 0.000 0.196 127 N C 1.815 177.278 175.510 -0.078 0.000 1.034 127 N CA 1.770 54.786 53.050 -0.057 0.000 0.861 127 N CB -0.344 38.145 38.487 0.003 0.000 1.039 127 N HN 0.217 nan 8.380 nan 0.000 0.427 128 F N 0.630 120.417 119.950 -0.272 0.000 2.095 128 F HA -0.174 4.349 4.527 -0.007 0.000 0.298 128 F C 2.787 178.461 175.800 -0.211 0.000 1.104 128 F CA 1.885 59.731 58.000 -0.257 0.000 1.232 128 F CB -1.011 37.712 39.000 -0.461 0.000 0.987 128 F HN 0.128 nan 8.300 nan 0.000 0.475 129 S N -0.744 114.863 115.700 -0.155 0.000 2.359 129 S HA -0.278 4.188 4.470 -0.007 0.000 0.224 129 S C 1.961 176.494 174.600 -0.111 0.000 1.035 129 S CA 1.930 60.016 58.200 -0.189 0.000 1.018 129 S CB -0.786 62.359 63.200 -0.091 0.000 0.876 129 S HN 0.689 nan 8.310 nan 0.000 0.448 130 H N 0.416 119.474 119.070 -0.019 0.000 2.353 130 H HA -0.023 4.529 4.556 -0.007 0.000 0.300 130 H C 2.483 177.759 175.328 -0.087 0.000 1.090 130 H CA 1.425 57.459 56.048 -0.023 0.000 1.327 130 H CB -0.031 29.739 29.762 0.012 0.000 1.383 130 H HN 0.389 nan 8.280 nan 0.000 0.508 131 Q N 0.491 120.266 119.800 -0.041 0.000 2.291 131 Q HA -0.065 4.271 4.340 -0.007 0.000 0.206 131 Q C 0.755 176.634 176.000 -0.201 0.000 0.976 131 Q CA 0.782 56.512 55.803 -0.123 0.000 0.875 131 Q CB -0.043 28.589 28.738 -0.177 0.000 0.927 131 Q HN 0.592 nan 8.270 nan 0.000 0.450 132 N N -0.223 118.307 118.700 -0.283 0.000 2.320 132 N HA 0.117 4.853 4.740 -0.007 0.000 0.237 132 N C 0.272 175.707 175.510 -0.125 0.000 1.129 132 N CA 0.557 53.448 53.050 -0.265 0.000 0.854 132 N CB 1.048 39.270 38.487 -0.442 0.000 1.083 132 N HN 0.303 nan 8.380 nan 0.000 0.504 133 G N 1.359 110.123 108.800 -0.060 0.000 2.198 133 G HA2 -0.277 3.679 3.960 -0.007 0.000 0.260 133 G HA3 -0.277 3.679 3.960 -0.007 0.000 0.260 133 G C -0.060 174.853 174.900 0.022 0.000 1.025 133 G CA 0.113 45.206 45.100 -0.012 0.000 0.769 133 G HN 0.364 nan 8.290 nan 0.000 0.507 134 I N 0.389 120.993 120.570 0.056 0.000 2.418 134 I HA 0.455 4.621 4.170 -0.007 0.000 0.287 134 I C 0.515 176.781 176.117 0.248 0.000 1.008 134 I CA -1.064 60.300 61.300 0.106 0.000 1.104 134 I CB 1.600 39.640 38.000 0.066 0.000 1.264 134 I HN -0.007 nan 8.210 nan 0.000 0.438 135 I N 5.324 126.024 120.570 0.217 0.000 2.428 135 I HA 0.092 4.258 4.170 -0.007 0.000 0.289 135 I C 1.502 177.768 176.117 0.249 0.000 1.019 135 I CA -0.258 61.205 61.300 0.272 0.000 1.351 135 I CB 0.928 39.008 38.000 0.133 0.000 1.412 135 I HN 0.701 nan 8.210 nan 0.000 0.513 136 H N 7.095 126.278 119.070 0.189 0.000 2.326 136 H HA -0.060 4.492 4.556 -0.007 0.000 0.301 136 H C 1.177 176.478 175.328 -0.045 0.000 1.081 136 H CA 2.024 58.061 56.048 -0.018 0.000 1.334 136 H CB 0.395 29.963 29.762 -0.323 0.000 1.385 136 H HN 0.648 nan 8.280 nan 0.000 0.504 137 R N -1.054 119.574 120.500 0.213 0.000 3.749 137 R HA -0.185 4.150 4.340 -0.007 0.000 0.476 137 R C -0.335 176.055 176.300 0.150 0.000 0.814 137 R CA 1.370 57.546 56.100 0.127 0.000 1.494 137 R CB -1.524 28.805 30.300 0.048 0.000 2.164 137 R HN 0.329 nan 8.270 nan 0.000 0.473 138 D N 0.396 120.994 120.400 0.329 0.000 2.992 138 D HA 0.196 4.832 4.640 -0.007 0.000 0.372 138 D C -0.872 175.401 176.300 -0.045 0.000 1.374 138 D CA -0.161 53.934 54.000 0.158 0.000 0.769 138 D CB 0.856 41.737 40.800 0.134 0.000 1.215 138 D HN -0.007 nan 8.370 nan 0.000 0.473 139 V N 2.635 122.392 119.914 -0.262 0.000 2.529 139 V HA 0.243 4.359 4.120 -0.007 0.000 0.292 139 V C 0.479 176.410 176.094 -0.271 0.000 1.028 139 V CA 0.556 62.578 62.300 -0.463 0.000 1.074 139 V CB 0.418 32.011 31.823 -0.383 0.000 0.958 139 V HN 0.318 nan 8.190 nan 0.000 0.481 140 K N 4.049 124.225 120.400 -0.373 0.000 2.607 140 K HA 0.467 4.783 4.320 -0.007 0.000 0.287 140 K C -2.945 173.358 176.600 -0.496 0.000 0.996 140 K CA -1.636 54.297 56.287 -0.590 0.000 0.876 140 K CB 1.480 33.709 32.500 -0.453 0.000 1.496 140 K HN 0.076 nan 8.250 nan 0.000 0.415 141 P HA -0.188 nan 4.420 nan 0.000 0.218 141 P C 1.043 178.212 177.300 -0.217 0.000 1.148 141 P CA 1.978 64.884 63.100 -0.324 0.000 0.822 141 P CB 0.028 31.564 31.700 -0.273 0.000 0.784 142 A N -0.949 121.745 122.820 -0.210 0.000 2.121 142 A HA -0.108 4.208 4.320 -0.007 0.000 0.218 142 A C 1.798 179.312 177.584 -0.117 0.000 1.154 142 A CA 1.294 53.248 52.037 -0.137 0.000 0.679 142 A CB -0.897 18.038 19.000 -0.110 0.000 0.795 142 A HN 0.122 nan 8.150 nan 0.000 0.458 143 N N -0.453 118.160 118.700 -0.144 0.000 2.235 143 N HA 0.276 5.012 4.740 -0.007 0.000 0.209 143 N C -0.625 174.817 175.510 -0.114 0.000 1.122 143 N CA 0.263 53.246 53.050 -0.111 0.000 0.845 143 N CB 0.405 38.818 38.487 -0.123 0.000 1.004 143 N HN 0.432 nan 8.380 nan 0.000 0.499 144 I N 0.927 121.425 120.570 -0.120 0.000 2.466 144 I HA 0.346 4.512 4.170 -0.007 0.000 0.289 144 I C -0.361 175.713 176.117 -0.072 0.000 1.026 144 I CA -0.417 60.828 61.300 -0.092 0.000 1.078 144 I CB 1.730 39.663 38.000 -0.111 0.000 1.249 144 I HN -0.328 nan 8.210 nan 0.000 0.429 145 M N 6.197 125.765 119.600 -0.053 0.000 2.578 145 M HA 0.596 5.072 4.480 -0.007 0.000 0.321 145 M C -0.841 175.429 176.300 -0.050 0.000 1.182 145 M CA -0.658 54.611 55.300 -0.053 0.000 0.965 145 M CB 2.712 35.279 32.600 -0.055 0.000 1.694 145 M HN 0.370 nan 8.290 nan 0.000 0.461 146 I N 1.181 121.721 120.570 -0.049 0.000 2.378 146 I HA 0.266 4.432 4.170 -0.007 0.000 0.291 146 I C 0.410 176.495 176.117 -0.055 0.000 0.992 146 I CA -0.438 60.834 61.300 -0.046 0.000 1.154 146 I CB 1.895 39.873 38.000 -0.037 0.000 1.315 146 I HN 0.763 nan 8.210 nan 0.000 0.448 147 S N 4.609 120.272 115.700 -0.063 0.000 2.608 147 S HA 0.361 4.827 4.470 -0.007 0.000 0.261 147 S C 1.323 175.889 174.600 -0.057 0.000 1.314 147 S CA -0.104 58.048 58.200 -0.079 0.000 0.992 147 S CB 1.432 64.577 63.200 -0.091 0.000 0.935 147 S HN 0.729 nan 8.310 nan 0.000 0.564 148 A N 0.714 123.500 122.820 -0.057 0.000 2.125 148 A HA 0.030 4.346 4.320 -0.007 0.000 0.219 148 A C 2.026 179.594 177.584 -0.026 0.000 1.156 148 A CA 1.566 53.583 52.037 -0.033 0.000 0.671 148 A CB -1.409 17.577 19.000 -0.024 0.000 0.794 148 A HN 1.193 nan 8.150 nan 0.000 0.459 149 T N -4.316 110.219 114.554 -0.033 0.000 3.186 149 T HA 0.183 4.529 4.350 -0.007 0.000 0.257 149 T C 0.489 175.172 174.700 -0.027 0.000 1.029 149 T CA 0.227 62.311 62.100 -0.026 0.000 0.916 149 T CB -0.421 68.431 68.868 -0.026 0.000 1.041 149 T HN 0.443 nan 8.240 nan 0.000 0.562 150 N N 0.613 119.295 118.700 -0.030 0.000 2.782 150 N HA -0.129 4.607 4.740 -0.007 0.000 0.251 150 N C 0.048 175.539 175.510 -0.031 0.000 1.101 150 N CA 0.817 53.851 53.050 -0.027 0.000 0.764 150 N CB -1.496 36.979 38.487 -0.019 0.000 1.122 150 N HN 0.845 nan 8.380 nan 0.000 0.561 151 A N 0.128 122.925 122.820 -0.038 0.000 2.327 151 A HA 0.596 4.912 4.320 -0.007 0.000 0.283 151 A C 0.648 178.210 177.584 -0.038 0.000 1.127 151 A CA -0.319 51.694 52.037 -0.039 0.000 0.810 151 A CB 1.147 20.120 19.000 -0.045 0.000 1.066 151 A HN 0.030 nan 8.150 nan 0.000 0.492 152 V N 3.438 123.334 119.914 -0.030 0.000 2.546 152 V HA 0.329 4.445 4.120 -0.007 0.000 0.284 152 V C 0.024 176.110 176.094 -0.013 0.000 1.050 152 V CA -0.230 62.055 62.300 -0.025 0.000 0.981 152 V CB 1.174 32.985 31.823 -0.020 0.000 0.990 152 V HN 0.808 nan 8.190 nan 0.000 0.474 153 K N 3.818 124.209 120.400 -0.014 0.000 2.471 153 K HA 0.576 4.892 4.320 -0.007 0.000 0.252 153 K C -1.325 175.293 176.600 0.030 0.000 0.938 153 K CA -0.523 55.769 56.287 0.008 0.000 0.796 153 K CB 2.347 34.836 32.500 -0.018 0.000 1.161 153 K HN 0.404 nan 8.250 nan 0.000 0.425 154 V N 4.429 124.404 119.914 0.102 0.000 2.483 154 V HA 0.565 4.680 4.120 -0.007 0.000 0.295 154 V C 0.231 176.505 176.094 0.300 0.000 1.035 154 V CA -0.804 61.584 62.300 0.147 0.000 0.896 154 V CB 1.449 33.379 31.823 0.180 0.000 0.986 154 V HN 0.794 nan 8.190 nan 0.000 0.447 155 M N 1.001 120.718 119.600 0.195 0.000 2.667 155 M HA 0.736 5.212 4.480 -0.007 0.000 0.286 155 M C -1.185 175.218 176.300 0.170 0.000 1.270 155 M CA -0.664 54.768 55.300 0.221 0.000 0.826 155 M CB 2.398 35.051 32.600 0.089 0.000 1.743 155 M HN 0.497 nan 8.290 nan 0.000 0.460 156 D N 0.900 121.380 120.400 0.133 0.000 2.872 156 D HA -0.119 4.517 4.640 -0.007 0.000 0.248 156 D C -1.585 174.540 176.300 -0.291 0.000 1.104 156 D CA 0.948 54.936 54.000 -0.020 0.000 0.784 156 D CB -1.479 39.307 40.800 -0.025 0.000 1.036 156 D HN 0.565 nan 8.370 nan 0.000 0.426 157 F N 0.492 120.213 119.950 -0.381 0.000 2.396 157 F HA 0.470 4.993 4.527 -0.006 0.000 0.343 157 F C 1.831 177.417 175.800 -0.357 0.000 1.104 157 F CA 0.787 58.426 58.000 -0.600 0.000 1.161 157 F CB 1.750 40.592 39.000 -0.264 0.000 1.146 157 F HN 0.226 nan 8.300 nan 0.000 0.522 158 G N 3.433 112.120 108.800 -0.189 0.000 2.160 158 G HA2 -0.283 3.673 3.960 -0.007 0.000 0.244 158 G HA3 -0.283 3.673 3.960 -0.007 0.000 0.244 158 G C -0.384 174.478 174.900 -0.064 0.000 1.022 158 G CA -0.449 44.621 45.100 -0.051 0.000 0.741 158 G HN 0.534 nan 8.290 nan 0.000 0.508 159 I N 0.771 121.282 120.570 -0.100 0.000 2.392 159 I HA 0.590 4.756 4.170 -0.007 0.000 0.295 159 I C 0.841 176.930 176.117 -0.047 0.000 0.985 159 I CA -0.552 60.703 61.300 -0.074 0.000 1.221 159 I CB 1.906 39.851 38.000 -0.090 0.000 1.366 159 I HN 0.249 nan 8.210 nan 0.000 0.467 160 A N 5.643 128.441 122.820 -0.037 0.000 2.391 160 A HA 0.807 5.123 4.320 -0.007 0.000 0.316 160 A C 0.545 178.116 177.584 -0.022 0.000 1.381 160 A CA 0.418 52.441 52.037 -0.024 0.000 0.998 160 A CB -0.157 18.830 19.000 -0.022 0.000 1.147 160 A HN 1.077 nan 8.150 nan 0.000 0.545 181 Q N -0.899 118.841 119.800 -0.099 0.000 2.297 181 Q HA -0.151 4.185 4.340 -0.007 0.000 0.208 181 Q C 0.610 176.315 176.000 -0.491 0.000 0.981 181 Q CA 1.808 57.396 55.803 -0.359 0.000 0.876 181 Q CB -0.198 28.081 28.738 -0.766 0.000 0.921 181 Q HN 0.886 nan 8.270 nan 0.000 0.446 182 Y N -1.241 119.156 120.300 0.161 0.000 2.500 182 Y HA 0.224 4.771 4.550 -0.006 0.000 0.246 182 Y C 0.216 176.117 175.900 0.002 0.000 1.146 182 Y CA -0.548 57.607 58.100 0.092 0.000 1.230 182 Y CB 0.511 38.994 38.460 0.038 0.000 1.214 182 Y HN -0.059 nan 8.280 nan 0.000 0.526 183 L N 0.975 122.151 121.223 -0.079 0.000 2.439 183 L HA 0.198 4.534 4.340 -0.007 0.000 0.269 183 L C 0.874 177.524 176.870 -0.367 0.000 1.179 183 L CA -0.030 54.714 54.840 -0.159 0.000 0.828 183 L CB 0.627 42.597 42.059 -0.149 0.000 1.106 183 L HN 0.139 nan 8.230 nan 0.000 0.467 184 S N 1.843 117.376 115.700 -0.279 0.000 2.603 184 S HA 0.341 4.807 4.470 -0.007 0.000 0.268 184 S C -1.913 172.361 174.600 -0.544 0.000 1.317 184 S CA -1.085 56.751 58.200 -0.608 0.000 1.012 184 S CB 0.877 63.844 63.200 -0.389 0.000 0.926 184 S HN 0.450 nan 8.310 nan 0.000 0.539 185 P HA -0.206 nan 4.420 nan 0.000 0.216 185 P C 1.678 178.838 177.300 -0.233 0.000 1.153 185 P CA 1.547 64.442 63.100 -0.341 0.000 0.858 185 P CB -0.077 31.436 31.700 -0.313 0.000 0.789 186 E N 0.374 120.438 120.200 -0.227 0.000 2.110 186 E HA -0.232 4.114 4.350 -0.007 0.000 0.193 186 E C 1.898 178.427 176.600 -0.119 0.000 0.988 186 E CA 1.313 57.626 56.400 -0.145 0.000 0.804 186 E CB -1.098 28.531 29.700 -0.120 0.000 0.745 186 E HN 0.361 nan 8.360 nan 0.000 0.458 187 Q N 0.683 120.402 119.800 -0.134 0.000 2.084 187 Q HA -0.044 4.292 4.340 -0.007 0.000 0.202 187 Q C 2.338 178.284 176.000 -0.090 0.000 0.978 187 Q CA 1.714 57.458 55.803 -0.098 0.000 0.844 187 Q CB -0.248 28.433 28.738 -0.094 0.000 0.898 187 Q HN 0.459 nan 8.270 nan 0.000 0.426 188 A N 0.679 123.429 122.820 -0.117 0.000 1.940 188 A HA -0.189 4.127 4.320 -0.007 0.000 0.219 188 A C 2.147 179.691 177.584 -0.067 0.000 1.176 188 A CA 1.424 53.411 52.037 -0.084 0.000 0.631 188 A CB -0.316 18.629 19.000 -0.092 0.000 0.814 188 A HN 0.133 nan 8.150 nan 0.000 0.446 189 R N -1.654 118.799 120.500 -0.080 0.000 2.276 189 R HA 0.307 4.643 4.340 -0.007 0.000 0.196 189 R C 1.442 177.712 176.300 -0.049 0.000 0.961 189 R CA 0.547 56.610 56.100 -0.063 0.000 1.024 189 R CB -1.270 28.987 30.300 -0.073 0.000 0.940 189 R HN 1.610 nan 8.270 nan 0.000 0.480 190 G N 2.213 110.983 108.800 -0.050 0.000 2.314 190 G HA2 -0.242 3.714 3.960 -0.007 0.000 0.292 190 G HA3 -0.242 3.714 3.960 -0.007 0.000 0.292 190 G C -0.527 174.348 174.900 -0.040 0.000 1.059 190 G CA 0.464 45.540 45.100 -0.040 0.000 0.982 190 G HN 0.434 nan 8.290 nan 0.000 0.505 191 D N -0.159 120.211 120.400 -0.050 0.000 2.529 191 D HA 0.528 5.164 4.640 -0.007 0.000 0.273 191 D C 0.916 177.191 176.300 -0.043 0.000 1.197 191 D CA -0.282 53.690 54.000 -0.046 0.000 1.070 191 D CB 0.453 41.220 40.800 -0.055 0.000 1.134 191 D HN 0.142 nan 8.370 nan 0.000 0.590 192 S N -0.176 115.501 115.700 -0.039 0.000 2.546 192 S HA 0.205 4.671 4.470 -0.007 0.000 0.290 192 S C 0.089 174.665 174.600 -0.040 0.000 1.290 192 S CA -0.563 57.616 58.200 -0.035 0.000 1.069 192 S CB 0.439 63.620 63.200 -0.032 0.000 0.846 192 S HN 0.156 nan 8.310 nan 0.000 0.495 193 V N 4.236 124.131 119.914 -0.033 0.000 2.472 193 V HA 0.574 4.690 4.120 -0.007 0.000 0.290 193 V C -0.052 176.025 176.094 -0.027 0.000 1.037 193 V CA -0.687 61.595 62.300 -0.030 0.000 0.908 193 V CB 1.511 33.323 31.823 -0.019 0.000 0.985 193 V HN 1.026 nan 8.190 nan 0.000 0.454 194 D N 3.486 123.865 120.400 -0.036 0.000 2.812 194 D HA 0.524 5.159 4.640 -0.007 0.000 0.318 194 D C 0.827 177.061 176.300 -0.109 0.000 1.234 194 D CA -0.038 53.923 54.000 -0.064 0.000 0.989 194 D CB 1.332 42.093 40.800 -0.064 0.000 1.442 194 D HN 0.471 nan 8.370 nan 0.000 0.537 195 A N -0.320 122.354 122.820 -0.242 0.000 1.986 195 A HA -0.190 4.126 4.320 -0.007 0.000 0.220 195 A C 1.992 179.484 177.584 -0.154 0.000 1.171 195 A CA 1.773 53.526 52.037 -0.472 0.000 0.640 195 A CB -0.738 17.811 19.000 -0.751 0.000 0.811 195 A HN 0.466 nan 8.150 nan 0.000 0.451 196 R N 0.185 120.645 120.500 -0.066 0.000 2.148 196 R HA -0.028 4.308 4.340 -0.007 0.000 0.227 196 R C 2.368 178.709 176.300 0.070 0.000 1.103 196 R CA 1.391 57.505 56.100 0.025 0.000 0.983 196 R CB -0.363 29.950 30.300 0.022 0.000 0.874 196 R HN 0.558 nan 8.270 nan 0.000 0.451 197 S N 0.762 116.482 115.700 0.033 0.000 2.355 197 S HA -0.114 4.352 4.470 -0.007 0.000 0.222 197 S C 1.190 175.859 174.600 0.115 0.000 1.031 197 S CA 1.336 59.564 58.200 0.048 0.000 0.993 197 S CB -0.230 62.970 63.200 0.000 0.000 0.859 197 S HN 0.272 nan 8.310 nan 0.000 0.453 198 D N 1.367 121.833 120.400 0.110 0.000 2.123 198 D HA -0.066 4.570 4.640 -0.007 0.000 0.196 198 D C 2.040 178.428 176.300 0.146 0.000 0.992 198 D CA 0.681 54.768 54.000 0.145 0.000 0.833 198 D CB -0.588 40.375 40.800 0.271 0.000 0.954 198 D HN 0.164 nan 8.370 nan 0.000 0.455 199 V N 0.416 120.427 119.914 0.162 0.000 2.287 199 V HA -0.289 3.827 4.120 -0.007 0.000 0.248 199 V C 2.165 178.367 176.094 0.180 0.000 1.053 199 V CA 1.628 64.029 62.300 0.170 0.000 1.027 199 V CB -0.629 31.311 31.823 0.196 0.000 0.646 199 V HN 0.243 nan 8.190 nan 0.000 0.447 200 Y N 1.023 121.370 120.300 0.078 0.000 2.114 200 Y HA -0.252 4.294 4.550 -0.006 0.000 0.284 200 Y C 2.790 178.738 175.900 0.080 0.000 1.143 200 Y CA 2.119 60.266 58.100 0.079 0.000 1.135 200 Y CB -0.213 38.278 38.460 0.052 0.000 0.980 200 Y HN 0.216 nan 8.280 nan 0.000 0.499 201 S N 0.444 116.317 115.700 0.289 0.000 2.368 201 S HA -0.200 4.266 4.470 -0.007 0.000 0.225 201 S C 1.833 176.472 174.600 0.065 0.000 1.030 201 S CA 1.409 59.724 58.200 0.192 0.000 0.999 201 S CB -0.704 62.584 63.200 0.146 0.000 0.844 201 S HN 0.430 nan 8.310 nan 0.000 0.459 202 L N 2.119 123.358 121.223 0.027 0.000 2.083 202 L HA 0.015 4.351 4.340 -0.007 0.000 0.209 202 L C 2.293 179.161 176.870 -0.003 0.000 1.083 202 L CA 1.758 56.589 54.840 -0.015 0.000 0.752 202 L CB -1.320 40.730 42.059 -0.015 0.000 0.899 202 L HN 0.328 nan 8.230 nan 0.000 0.433 203 G N -1.447 107.351 108.800 -0.004 0.000 2.442 203 G HA2 -0.294 3.662 3.960 -0.007 0.000 0.219 203 G HA3 -0.294 3.662 3.960 -0.007 0.000 0.219 203 G C 1.617 176.506 174.900 -0.019 0.000 1.141 203 G CA 1.068 46.153 45.100 -0.024 0.000 0.763 203 G HN 0.530 nan 8.290 nan 0.000 0.554 204 C N -0.194 119.080 119.300 -0.043 0.000 2.425 204 C HA 0.010 4.466 4.460 -0.007 0.000 0.277 204 C C 3.062 178.155 174.990 0.171 0.000 1.280 204 C CA 0.698 59.749 59.018 0.056 0.000 1.744 204 C CB -0.886 26.981 27.740 0.211 0.000 1.989 204 C HN 0.304 nan 8.230 nan 0.000 0.491 205 V N 0.804 120.777 119.914 0.098 0.000 2.307 205 V HA -0.187 3.929 4.120 -0.007 0.000 0.245 205 V C 2.374 178.489 176.094 0.034 0.000 1.045 205 V CA 1.926 64.235 62.300 0.015 0.000 1.024 205 V CB -0.835 30.928 31.823 -0.100 0.000 0.651 205 V HN 0.496 nan 8.190 nan 0.000 0.449 206 L N -0.328 120.912 121.223 0.029 0.000 2.013 206 L HA -0.246 4.090 4.340 -0.007 0.000 0.212 206 L C 2.301 179.197 176.870 0.044 0.000 1.073 206 L CA 2.253 57.106 54.840 0.022 0.000 0.753 206 L CB -0.981 41.089 42.059 0.018 0.000 0.890 206 L HN 0.442 nan 8.230 nan 0.000 0.432 207 Y N 0.351 120.623 120.300 -0.047 0.000 2.114 207 Y HA -0.366 4.181 4.550 -0.006 0.000 0.282 207 Y C 2.739 178.606 175.900 -0.055 0.000 1.165 207 Y CA 2.415 60.477 58.100 -0.063 0.000 1.148 207 Y CB -0.093 38.306 38.460 -0.103 0.000 0.972 207 Y HN 0.475 nan 8.280 nan 0.000 0.504 208 E N -0.490 119.851 120.200 0.236 0.000 2.072 208 E HA -0.178 4.168 4.350 -0.007 0.000 0.191 208 E C 2.120 178.735 176.600 0.025 0.000 0.985 208 E CA 1.693 58.186 56.400 0.156 0.000 0.801 208 E CB -0.164 29.647 29.700 0.185 0.000 0.750 208 E HN 0.461 nan 8.360 nan 0.000 0.452 209 V N -0.809 119.105 119.914 -0.001 0.000 2.626 209 V HA -0.149 3.967 4.120 -0.007 0.000 0.252 209 V C 2.089 178.133 176.094 -0.083 0.000 1.067 209 V CA 1.193 63.469 62.300 -0.041 0.000 1.081 209 V CB -0.538 31.264 31.823 -0.035 0.000 0.686 209 V HN 0.206 nan 8.190 nan 0.000 0.468 210 L N 1.281 122.441 121.223 -0.105 0.000 2.162 210 L HA -0.002 4.334 4.340 -0.007 0.000 0.205 210 L C 2.786 179.505 176.870 -0.251 0.000 1.086 210 L CA 1.787 56.542 54.840 -0.141 0.000 0.778 210 L CB -0.609 41.364 42.059 -0.143 0.000 0.928 210 L HN 0.602 nan 8.230 nan 0.000 0.446 211 T N -4.889 109.491 114.554 -0.290 0.000 3.015 211 T HA 0.243 4.589 4.350 -0.007 0.000 0.250 211 T C 1.493 175.988 174.700 -0.342 0.000 1.057 211 T CA 0.561 62.447 62.100 -0.355 0.000 1.066 211 T CB 0.808 69.504 68.868 -0.285 0.000 0.959 211 T HN 0.380 nan 8.240 nan 0.000 0.488 212 G N 0.945 109.623 108.800 -0.203 0.000 2.176 212 G HA2 -0.167 3.789 3.960 -0.007 0.000 0.253 212 G HA3 -0.167 3.789 3.960 -0.007 0.000 0.253 212 G C -0.243 174.646 174.900 -0.017 0.000 0.979 212 G CA 0.184 45.215 45.100 -0.116 0.000 0.641 212 G HN 0.638 nan 8.290 nan 0.000 0.530 213 E N 0.339 120.559 120.200 0.034 0.000 2.314 213 E HA 0.422 4.768 4.350 -0.007 0.000 0.272 213 E C -2.760 173.938 176.600 0.164 0.000 0.884 213 E CA -1.651 54.801 56.400 0.088 0.000 0.753 213 E CB 3.120 32.873 29.700 0.088 0.000 1.213 213 E HN 0.159 nan 8.360 nan 0.000 0.432 214 P HA 0.168 nan 4.420 nan 0.000 0.274 214 P C -2.061 175.065 177.300 -0.291 0.000 1.246 214 P CA -1.194 61.902 63.100 -0.006 0.000 0.795 214 P CB 0.589 32.248 31.700 -0.068 0.000 1.006 215 P HA -0.053 nan 4.420 nan 0.000 0.216 215 P C -0.134 176.509 177.300 -1.096 0.000 1.150 215 P CA 1.647 63.847 63.100 -1.499 0.000 0.837 215 P CB -0.043 30.567 31.700 -1.817 0.000 0.786 216 F N -0.496 119.237 119.950 -0.362 0.000 2.547 216 F HA 0.418 4.943 4.527 -0.004 0.000 0.316 216 F C 0.485 176.165 175.800 -0.200 0.000 1.121 216 F CA -0.828 56.997 58.000 -0.291 0.000 0.911 216 F CB 1.391 40.119 39.000 -0.453 0.000 1.179 216 F HN -0.325 nan 8.300 nan 0.000 0.443 217 T N -0.554 114.033 114.554 0.055 0.000 2.893 217 T HA 0.954 5.300 4.350 -0.007 0.000 0.291 217 T C -0.361 174.358 174.700 0.032 0.000 1.028 217 T CA -0.934 61.180 62.100 0.023 0.000 0.995 217 T CB 2.038 70.916 68.868 0.016 0.000 1.051 217 T HN 0.955 nan 8.240 nan 0.000 0.470 218 G N -1.012 107.800 108.800 0.020 0.000 2.690 218 G HA2 0.575 4.530 3.960 -0.007 0.000 0.291 218 G HA3 0.575 4.530 3.960 -0.007 0.000 0.291 218 G C 0.171 175.078 174.900 0.012 0.000 1.403 218 G CA -0.158 44.951 45.100 0.016 0.000 0.864 218 G HN 0.816 nan 8.290 nan 0.000 0.480 219 D N -1.423 118.981 120.400 0.006 0.000 2.378 219 D HA 0.399 5.034 4.640 -0.007 0.000 0.227 219 D C 1.188 177.492 176.300 0.008 0.000 1.012 219 D CA 1.459 55.462 54.000 0.006 0.000 0.905 219 D CB -0.103 40.697 40.800 -0.001 0.000 0.895 219 D HN 1.251 nan 8.370 nan 0.000 0.532 220 S N -2.842 112.863 115.700 0.008 0.000 2.587 220 S HA 0.534 5.000 4.470 -0.007 0.000 0.269 220 S C -2.708 171.903 174.600 0.018 0.000 1.154 220 S CA -0.327 57.880 58.200 0.012 0.000 0.824 220 S CB 1.825 65.028 63.200 0.004 0.000 1.118 220 S HN -0.093 nan 8.310 nan 0.000 0.462 221 P HA 0.002 nan 4.420 nan 0.000 0.221 221 P C 1.791 179.112 177.300 0.035 0.000 1.150 221 P CA 1.430 64.549 63.100 0.031 0.000 0.800 221 P CB -0.443 31.275 31.700 0.030 0.000 0.787 222 V N -1.818 118.111 119.914 0.025 0.000 2.453 222 V HA -0.140 3.976 4.120 -0.007 0.000 0.247 222 V C 2.618 178.739 176.094 0.046 0.000 1.048 222 V CA 2.256 64.574 62.300 0.030 0.000 1.049 222 V CB -1.775 30.057 31.823 0.014 0.000 0.672 222 V HN 0.137 nan 8.190 nan 0.000 0.457 223 S N 0.252 115.966 115.700 0.023 0.000 2.368 223 S HA -0.142 4.324 4.470 -0.007 0.000 0.225 223 S C 1.919 176.548 174.600 0.048 0.000 1.030 223 S CA 1.978 60.189 58.200 0.019 0.000 0.999 223 S CB -0.439 62.753 63.200 -0.013 0.000 0.844 223 S HN 0.513 nan 8.310 nan 0.000 0.459 224 V N 2.299 122.233 119.914 0.032 0.000 2.307 224 V HA -0.076 4.040 4.120 -0.007 0.000 0.245 224 V C 3.007 179.122 176.094 0.035 0.000 1.045 224 V CA 1.682 63.989 62.300 0.012 0.000 1.024 224 V CB -1.502 30.349 31.823 0.046 0.000 0.651 224 V HN 0.632 nan 8.190 nan 0.000 0.449 225 A N -0.584 122.294 122.820 0.097 0.000 1.883 225 A HA -0.316 4.000 4.320 -0.007 0.000 0.217 225 A C 2.175 179.768 177.584 0.016 0.000 1.186 225 A CA 2.339 54.434 52.037 0.096 0.000 0.624 225 A CB -0.911 18.120 19.000 0.052 0.000 0.822 225 A HN 0.675 nan 8.150 nan 0.000 0.444 226 Y N 0.569 120.817 120.300 -0.087 0.000 2.114 226 Y HA -0.315 4.233 4.550 -0.004 0.000 0.282 226 Y C 2.507 178.275 175.900 -0.219 0.000 1.165 226 Y CA 2.527 60.554 58.100 -0.121 0.000 1.148 226 Y CB -0.452 37.948 38.460 -0.100 0.000 0.972 226 Y HN 0.453 nan 8.280 nan 0.000 0.504 227 Q N -1.135 118.505 119.800 -0.266 0.000 2.124 227 Q HA -0.223 4.113 4.340 -0.007 0.000 0.202 227 Q C 2.106 177.423 176.000 -1.139 0.000 0.977 227 Q CA 1.403 56.805 55.803 -0.669 0.000 0.850 227 Q CB -0.276 28.046 28.738 -0.692 0.000 0.901 227 Q HN 0.636 nan 8.270 nan 0.000 0.429 228 H N -0.472 118.113 119.070 -0.807 0.000 2.353 228 H HA -0.096 4.455 4.556 -0.008 0.000 0.300 228 H C 2.217 177.332 175.328 -0.356 0.000 1.090 228 H CA 1.490 57.236 56.048 -0.503 0.000 1.327 228 H CB 0.008 29.660 29.762 -0.184 0.000 1.383 228 H HN 0.095 nan 8.280 nan 0.000 0.508 229 V N 0.898 120.661 119.914 -0.251 0.000 2.358 229 V HA -0.176 3.940 4.120 -0.007 0.000 0.246 229 V C 2.305 178.210 176.094 -0.314 0.000 1.047 229 V CA 1.674 63.817 62.300 -0.263 0.000 1.035 229 V CB -0.077 31.589 31.823 -0.263 0.000 0.658 229 V HN 0.312 nan 8.190 nan 0.000 0.452 230 R N -0.776 119.424 120.500 -0.499 0.000 2.316 230 R HA 0.338 4.674 4.340 -0.007 0.000 0.201 230 R C 0.521 176.641 176.300 -0.299 0.000 0.888 230 R CA 0.088 55.911 56.100 -0.462 0.000 1.041 230 R CB 0.514 30.324 30.300 -0.816 0.000 1.115 230 R HN 0.495 nan 8.270 nan 0.000 0.559 231 E N 1.270 121.275 120.200 -0.325 0.000 2.187 231 E HA 0.169 4.514 4.350 -0.007 0.000 0.268 231 E C -1.179 175.447 176.600 0.044 0.000 0.896 231 E CA -0.616 55.704 56.400 -0.133 0.000 0.766 231 E CB 1.590 31.227 29.700 -0.105 0.000 1.142 231 E HN -0.109 nan 8.360 nan 0.000 0.408 232 D N 4.295 124.763 120.400 0.114 0.000 2.425 232 D HA 0.102 4.738 4.640 -0.007 0.000 0.247 232 D C -2.078 174.372 176.300 0.250 0.000 1.147 232 D CA -1.204 52.901 54.000 0.174 0.000 0.879 232 D CB 0.561 41.420 40.800 0.100 0.000 1.179 232 D HN 0.149 nan 8.370 nan 0.000 0.456 233 P HA 0.136 nan 4.420 nan 0.000 0.275 233 P C -0.149 177.179 177.300 0.046 0.000 1.228 233 P CA -0.607 62.469 63.100 -0.041 0.000 0.786 233 P CB 0.651 32.173 31.700 -0.297 0.000 0.927 234 I N 4.582 125.183 120.570 0.051 0.000 2.618 234 I HA 0.121 4.286 4.170 -0.007 0.000 0.284 234 I C -1.882 174.325 176.117 0.150 0.000 1.146 234 I CA -2.305 59.056 61.300 0.100 0.000 1.425 234 I CB -0.909 37.152 38.000 0.102 0.000 1.383 234 I HN 0.225 nan 8.210 nan 0.000 0.562 235 P HA 0.093 nan 4.420 nan 0.000 0.268 235 P C -2.000 175.288 177.300 -0.019 0.000 1.204 235 P CA -0.988 62.146 63.100 0.057 0.000 0.768 235 P CB 0.015 31.732 31.700 0.028 0.000 0.842 236 P HA -0.250 nan 4.420 nan 0.000 0.217 236 P C 1.410 178.625 177.300 -0.143 0.000 1.151 236 P CA 1.951 64.854 63.100 -0.328 0.000 0.849 236 P CB -0.354 31.119 31.700 -0.378 0.000 0.787 237 S N -1.378 114.275 115.700 -0.077 0.000 2.481 237 S HA 0.043 4.509 4.470 -0.007 0.000 0.231 237 S C 1.932 176.514 174.600 -0.029 0.000 0.996 237 S CA 0.819 58.992 58.200 -0.045 0.000 0.942 237 S CB -1.005 62.174 63.200 -0.035 0.000 0.768 237 S HN 0.125 nan 8.310 nan 0.000 0.520 238 A N 2.073 124.881 122.820 -0.019 0.000 1.975 238 A HA 0.200 4.516 4.320 -0.007 0.000 0.215 238 A C 2.322 179.912 177.584 0.010 0.000 1.170 238 A CA 0.348 52.384 52.037 -0.001 0.000 0.656 238 A CB -0.283 18.726 19.000 0.014 0.000 0.821 238 A HN 0.408 nan 8.150 nan 0.000 0.449 239 R N -1.111 119.394 120.500 0.008 0.000 2.240 239 R HA 0.090 4.426 4.340 -0.007 0.000 0.203 239 R C -0.115 176.245 176.300 0.100 0.000 1.011 239 R CA 0.511 56.633 56.100 0.037 0.000 1.007 239 R CB -0.055 30.253 30.300 0.013 0.000 0.911 239 R HN 0.695 nan 8.270 nan 0.000 0.468 240 H N -1.080 117.949 119.070 -0.068 0.000 3.121 240 H HA 0.172 4.723 4.556 -0.007 0.000 0.337 240 H C -1.243 174.050 175.328 -0.058 0.000 1.198 240 H CA -0.029 55.981 56.048 -0.063 0.000 1.274 240 H CB 1.630 31.342 29.762 -0.083 0.000 1.954 240 H HN 0.119 nan 8.280 nan 0.000 0.531 241 E N 0.318 120.180 120.200 -0.563 0.000 2.392 241 E HA 0.419 4.765 4.350 -0.007 0.000 0.259 241 E C 1.173 177.607 176.600 -0.277 0.000 1.108 241 E CA 0.024 56.212 56.400 -0.354 0.000 0.916 241 E CB 0.150 29.665 29.700 -0.309 0.000 0.989 241 E HN 1.127 nan 8.360 nan 0.000 0.432 242 G N -0.282 108.435 108.800 -0.138 0.000 2.143 242 G HA2 -0.195 3.761 3.960 -0.007 0.000 0.249 242 G HA3 -0.195 3.761 3.960 -0.007 0.000 0.249 242 G C 0.212 175.089 174.900 -0.039 0.000 0.981 242 G CA 0.352 45.406 45.100 -0.076 0.000 0.665 242 G HN 0.750 nan 8.290 nan 0.000 0.528 243 L N 1.844 123.045 121.223 -0.038 0.000 2.296 243 L HA 0.595 4.930 4.340 -0.007 0.000 0.286 243 L C 1.100 177.952 176.870 -0.030 0.000 1.023 243 L CA -0.369 54.456 54.840 -0.025 0.000 0.812 243 L CB 1.749 43.793 42.059 -0.024 0.000 1.223 243 L HN 0.367 nan 8.230 nan 0.000 0.421 244 S N 1.802 117.488 115.700 -0.024 0.000 2.645 244 S HA 0.425 4.891 4.470 -0.007 0.000 0.266 244 S C 1.071 175.662 174.600 -0.014 0.000 1.258 244 S CA -0.054 58.135 58.200 -0.019 0.000 0.990 244 S CB 1.724 64.915 63.200 -0.015 0.000 0.967 244 S HN 0.676 nan 8.310 nan 0.000 0.556 245 A N 0.492 123.307 122.820 -0.009 0.000 1.968 245 A HA -0.017 4.299 4.320 -0.007 0.000 0.217 245 A C 1.698 179.285 177.584 0.006 0.000 1.169 245 A CA 1.338 53.374 52.037 -0.002 0.000 0.638 245 A CB -1.007 17.993 19.000 -0.000 0.000 0.812 245 A HN 0.848 nan 8.150 nan 0.000 0.446 246 D N 0.146 120.551 120.400 0.007 0.000 2.123 246 D HA -0.136 4.499 4.640 -0.007 0.000 0.196 246 D C 1.886 178.201 176.300 0.025 0.000 0.992 246 D CA 0.950 54.961 54.000 0.018 0.000 0.833 246 D CB -0.290 40.520 40.800 0.016 0.000 0.954 246 D HN 0.433 nan 8.370 nan 0.000 0.455 247 L N 0.695 121.925 121.223 0.012 0.000 2.056 247 L HA -0.166 4.170 4.340 -0.007 0.000 0.207 247 L C 1.931 178.806 176.870 0.008 0.000 1.078 247 L CA 1.014 55.859 54.840 0.009 0.000 0.749 247 L CB -0.182 41.871 42.059 -0.010 0.000 0.901 247 L HN -0.071 nan 8.230 nan 0.000 0.433 248 D N 0.149 120.548 120.400 -0.002 0.000 2.133 248 D HA -0.211 4.425 4.640 -0.007 0.000 0.195 248 D C 2.162 178.479 176.300 0.028 0.000 0.997 248 D CA 1.566 55.568 54.000 0.003 0.000 0.840 248 D CB -0.052 40.748 40.800 -0.000 0.000 0.947 248 D HN 0.350 nan 8.370 nan 0.000 0.452 249 A N 0.454 123.293 122.820 0.032 0.000 1.902 249 A HA -0.152 4.164 4.320 -0.007 0.000 0.217 249 A C 2.561 180.188 177.584 0.071 0.000 1.181 249 A CA 1.460 53.522 52.037 0.040 0.000 0.623 249 A CB -0.738 18.285 19.000 0.038 0.000 0.818 249 A HN 0.166 nan 8.150 nan 0.000 0.443 250 V N -0.492 119.486 119.914 0.106 0.000 2.358 250 V HA -0.194 3.922 4.120 -0.007 0.000 0.246 250 V C 2.562 178.775 176.094 0.199 0.000 1.047 250 V CA 1.885 64.306 62.300 0.203 0.000 1.035 250 V CB -0.665 31.253 31.823 0.157 0.000 0.658 250 V HN 0.370 nan 8.190 nan 0.000 0.452 251 V N -0.147 119.833 119.914 0.111 0.000 2.358 251 V HA -0.201 3.914 4.120 -0.007 0.000 0.246 251 V C 2.263 178.409 176.094 0.087 0.000 1.047 251 V CA 1.749 64.108 62.300 0.097 0.000 1.035 251 V CB -0.526 31.334 31.823 0.062 0.000 0.658 251 V HN 0.435 nan 8.190 nan 0.000 0.452 252 L N -0.193 121.072 121.223 0.069 0.000 2.201 252 L HA -0.157 4.179 4.340 -0.007 0.000 0.212 252 L C 2.517 179.400 176.870 0.021 0.000 1.105 252 L CA 1.486 56.356 54.840 0.050 0.000 0.775 252 L CB -0.571 41.516 42.059 0.047 0.000 0.913 252 L HN 0.331 nan 8.230 nan 0.000 0.440 253 K N 0.758 121.152 120.400 -0.010 0.000 2.025 253 K HA -0.165 4.151 4.320 -0.007 0.000 0.207 253 K C 2.215 178.758 176.600 -0.096 0.000 1.049 253 K CA 1.342 57.548 56.287 -0.135 0.000 0.933 253 K CB -0.117 32.161 32.500 -0.370 0.000 0.714 253 K HN 0.223 nan 8.250 nan 0.000 0.438 254 A N 0.997 123.853 122.820 0.060 0.000 1.940 254 A HA -0.118 4.197 4.320 -0.007 0.000 0.219 254 A C 1.812 179.425 177.584 0.047 0.000 1.176 254 A CA 1.321 53.453 52.037 0.159 0.000 0.631 254 A CB -0.499 18.631 19.000 0.216 0.000 0.814 254 A HN 0.361 nan 8.150 nan 0.000 0.446 255 L N -0.186 121.017 121.223 -0.033 0.000 2.629 255 L HA 0.236 4.572 4.340 -0.007 0.000 0.230 255 L C 1.100 178.091 176.870 0.202 0.000 1.151 255 L CA -0.307 54.463 54.840 -0.117 0.000 0.924 255 L CB -0.509 41.441 42.059 -0.180 0.000 1.137 255 L HN 0.370 nan 8.230 nan 0.000 0.457 256 A N 0.257 123.181 122.820 0.173 0.000 2.498 256 A HA 0.097 4.413 4.320 -0.007 0.000 0.239 256 A C 1.233 178.942 177.584 0.208 0.000 1.068 256 A CA -0.152 51.973 52.037 0.147 0.000 0.766 256 A CB 0.438 19.472 19.000 0.056 0.000 1.003 256 A HN 0.119 nan 8.150 nan 0.000 0.497 257 K N 1.341 121.823 120.400 0.137 0.000 2.057 257 K HA -0.094 4.222 4.320 -0.007 0.000 0.207 257 K C 0.638 177.242 176.600 0.006 0.000 1.049 257 K CA 0.911 57.239 56.287 0.067 0.000 0.931 257 K CB -0.408 32.104 32.500 0.020 0.000 0.714 257 K HN 0.737 nan 8.250 nan 0.000 0.440 258 N N 1.677 120.384 118.700 0.011 0.000 2.430 258 N HA 0.055 4.791 4.740 -0.007 0.000 0.265 258 N C -2.151 173.360 175.510 0.002 0.000 1.100 258 N CA -1.921 51.124 53.050 -0.009 0.000 0.961 258 N CB 1.471 39.953 38.487 -0.010 0.000 1.075 258 N HN -0.209 nan 8.380 nan 0.000 0.478 259 P HA -0.118 nan 4.420 nan 0.000 0.218 259 P C 0.581 177.883 177.300 0.002 0.000 1.146 259 P CA 1.092 64.194 63.100 0.003 0.000 0.813 259 P CB 0.400 32.091 31.700 -0.015 0.000 0.778 260 E N -0.994 119.201 120.200 -0.008 0.000 2.338 260 E HA -0.079 4.267 4.350 -0.007 0.000 0.197 260 E C 1.003 177.592 176.600 -0.018 0.000 1.007 260 E CA 0.777 57.171 56.400 -0.011 0.000 0.849 260 E CB -0.671 29.022 29.700 -0.012 0.000 0.774 260 E HN 0.406 nan 8.360 nan 0.000 0.506 261 N N 0.610 119.298 118.700 -0.020 0.000 2.280 261 N HA 0.051 4.787 4.740 -0.007 0.000 0.192 261 N C 0.467 175.928 175.510 -0.081 0.000 1.109 261 N CA 0.076 53.101 53.050 -0.042 0.000 0.855 261 N CB 0.675 39.145 38.487 -0.027 0.000 0.974 261 N HN 0.099 nan 8.380 nan 0.000 0.482 262 R N -0.184 120.284 120.500 -0.053 0.000 2.531 262 R HA 0.254 4.590 4.340 -0.007 0.000 0.260 262 R C -0.316 175.903 176.300 -0.135 0.000 1.144 262 R CA -0.619 55.429 56.100 -0.086 0.000 1.171 262 R CB 0.287 30.620 30.300 0.055 0.000 1.199 262 R HN 0.006 nan 8.270 nan 0.000 0.594 263 Y N 1.649 121.977 120.300 0.047 0.000 2.717 263 Y HA -0.110 4.436 4.550 -0.007 0.000 0.330 263 Y C 1.553 177.474 175.900 0.034 0.000 1.217 263 Y CA 0.296 58.419 58.100 0.039 0.000 1.506 263 Y CB 0.323 38.808 38.460 0.042 0.000 1.268 263 Y HN 0.371 nan 8.280 nan 0.000 0.561 264 Q N 1.241 121.139 119.800 0.163 0.000 2.331 264 Q HA 0.003 4.339 4.340 -0.007 0.000 0.203 264 Q C 0.636 176.684 176.000 0.080 0.000 0.944 264 Q CA 0.951 56.807 55.803 0.088 0.000 0.892 264 Q CB 0.032 28.804 28.738 0.057 0.000 0.983 264 Q HN 0.812 nan 8.270 nan 0.000 0.482 265 T N -5.059 109.565 114.554 0.117 0.000 2.896 265 T HA 0.679 5.024 4.350 -0.007 0.000 0.297 265 T C 0.831 175.603 174.700 0.121 0.000 1.108 265 T CA -0.246 61.914 62.100 0.099 0.000 1.004 265 T CB 1.731 70.649 68.868 0.083 0.000 1.159 265 T HN -0.072 nan 8.240 nan 0.000 0.499 266 A N 1.089 124.005 122.820 0.160 0.000 1.940 266 A HA 0.209 4.525 4.320 -0.007 0.000 0.219 266 A C 2.511 180.109 177.584 0.023 0.000 1.176 266 A CA 2.080 54.183 52.037 0.110 0.000 0.631 266 A CB -1.447 17.640 19.000 0.145 0.000 0.814 266 A HN 1.373 nan 8.150 nan 0.000 0.446 267 A N -0.419 122.426 122.820 0.041 0.000 1.930 267 A HA -0.130 4.186 4.320 -0.007 0.000 0.217 267 A C 1.921 179.493 177.584 -0.020 0.000 1.175 267 A CA 1.504 53.547 52.037 0.009 0.000 0.627 267 A CB -0.442 18.576 19.000 0.030 0.000 0.815 267 A HN 0.635 nan 8.150 nan 0.000 0.443 268 E N -0.952 119.253 120.200 0.008 0.000 2.051 268 E HA -0.216 4.130 4.350 -0.007 0.000 0.192 268 E C 2.045 178.519 176.600 -0.210 0.000 0.991 268 E CA 1.396 57.808 56.400 0.021 0.000 0.799 268 E CB -0.253 29.549 29.700 0.169 0.000 0.748 268 E HN 0.714 nan 8.360 nan 0.000 0.449 269 M N 0.764 120.105 119.600 -0.431 0.000 2.080 269 M HA -0.238 4.238 4.480 -0.007 0.000 0.260 269 M C 2.452 178.465 176.300 -0.478 0.000 1.068 269 M CA 1.561 56.296 55.300 -0.942 0.000 1.109 269 M CB -0.003 32.266 32.600 -0.551 0.000 1.342 269 M HN -0.097 nan 8.290 nan 0.000 0.405 270 R N -0.007 120.351 120.500 -0.237 0.000 2.081 270 R HA -0.145 4.191 4.340 -0.007 0.000 0.235 270 R C 2.033 178.260 176.300 -0.121 0.000 1.131 270 R CA 1.647 57.661 56.100 -0.144 0.000 0.960 270 R CB -0.436 29.815 30.300 -0.082 0.000 0.856 270 R HN 0.515 nan 8.270 nan 0.000 0.436 271 A N 0.816 123.574 122.820 -0.104 0.000 1.940 271 A HA -0.204 4.112 4.320 -0.007 0.000 0.219 271 A C 1.707 179.264 177.584 -0.046 0.000 1.176 271 A CA 1.978 53.983 52.037 -0.053 0.000 0.631 271 A CB -0.519 18.470 19.000 -0.018 0.000 0.814 271 A HN 0.385 nan 8.150 nan 0.000 0.446 272 D N -0.397 119.949 120.400 -0.090 0.000 2.149 272 D HA -0.025 4.611 4.640 -0.007 0.000 0.201 272 D C 1.929 178.214 176.300 -0.025 0.000 0.972 272 D CA 0.635 54.618 54.000 -0.027 0.000 0.835 272 D CB -0.195 40.623 40.800 0.030 0.000 0.966 272 D HN 0.430 nan 8.370 nan 0.000 0.476 273 L N -0.156 121.021 121.223 -0.077 0.000 2.042 273 L HA -0.174 4.162 4.340 -0.007 0.000 0.210 273 L C 2.437 179.313 176.870 0.010 0.000 1.076 273 L CA 0.713 55.533 54.840 -0.034 0.000 0.749 273 L CB -0.322 41.696 42.059 -0.068 0.000 0.893 273 L HN -0.019 nan 8.230 nan 0.000 0.432 274 V N -0.490 119.417 119.914 -0.013 0.000 2.427 274 V HA -0.236 3.880 4.120 -0.007 0.000 0.248 274 V C 2.582 178.709 176.094 0.054 0.000 1.051 274 V CA 1.510 63.815 62.300 0.009 0.000 1.048 274 V CB -0.578 31.233 31.823 -0.022 0.000 0.666 274 V HN 0.390 nan 8.190 nan 0.000 0.456 275 R N -0.357 120.164 120.500 0.036 0.000 2.080 275 R HA -0.149 4.187 4.340 -0.007 0.000 0.236 275 R C 2.275 178.607 176.300 0.053 0.000 1.137 275 R CA 1.700 57.826 56.100 0.042 0.000 0.943 275 R CB -0.716 29.606 30.300 0.037 0.000 0.846 275 R HN 0.375 nan 8.270 nan 0.000 0.431 276 V N 0.565 120.512 119.914 0.054 0.000 2.343 276 V HA -0.289 3.827 4.120 -0.007 0.000 0.247 276 V C 2.375 178.504 176.094 0.059 0.000 1.051 276 V CA 1.823 64.151 62.300 0.047 0.000 1.036 276 V CB -0.801 31.048 31.823 0.042 0.000 0.654 276 V HN 0.458 nan 8.190 nan 0.000 0.451 277 H N 0.516 119.581 119.070 -0.009 0.000 2.387 277 H HA -0.137 4.415 4.556 -0.007 0.000 0.299 277 H C 1.762 177.086 175.328 -0.007 0.000 1.099 277 H CA 1.656 57.698 56.048 -0.010 0.000 1.315 277 H CB 0.139 29.893 29.762 -0.013 0.000 1.380 277 H HN 0.413 nan 8.280 nan 0.000 0.513 278 N N -0.246 118.515 118.700 0.100 0.000 2.322 278 N HA -0.001 4.735 4.740 -0.007 0.000 0.194 278 N C 0.911 176.425 175.510 0.006 0.000 1.126 278 N CA 0.767 53.846 53.050 0.048 0.000 0.845 278 N CB 0.605 39.134 38.487 0.069 0.000 0.976 278 N HN 0.516 nan 8.380 nan 0.000 0.475 279 G N 1.448 110.244 108.800 -0.007 0.000 2.179 279 G HA2 -0.284 3.671 3.960 -0.007 0.000 0.257 279 G HA3 -0.284 3.671 3.960 -0.007 0.000 0.257 279 G C -0.232 174.670 174.900 0.004 0.000 1.010 279 G CA 0.253 45.346 45.100 -0.011 0.000 0.736 279 G HN 0.442 nan 8.290 nan 0.000 0.513 280 E N 0.492 120.701 120.200 0.015 0.000 2.248 280 E HA 0.480 4.826 4.350 -0.007 0.000 0.272 280 E C -2.447 174.166 176.600 0.022 0.000 1.008 280 E CA -2.254 54.157 56.400 0.018 0.000 0.856 280 E CB 1.088 30.802 29.700 0.023 0.000 1.120 280 E HN 0.126 nan 8.360 nan 0.000 0.397 281 P HA 0.058 nan 4.420 nan 0.000 0.268 281 P C -2.411 174.911 177.300 0.036 0.000 1.204 281 P CA -0.938 62.177 63.100 0.025 0.000 0.768 281 P CB -0.140 31.572 31.700 0.021 0.000 0.842 282 P HA 0.157 nan 4.420 nan 0.000 0.274 282 P C 0.298 177.639 177.300 0.067 0.000 1.256 282 P CA -0.067 63.073 63.100 0.066 0.000 0.795 282 P CB 1.052 32.804 31.700 0.086 0.000 1.038 283 E N -0.274 119.979 120.200 0.089 0.000 2.371 283 E HA 0.098 4.444 4.350 -0.007 0.000 0.194 283 E C 0.715 177.352 176.600 0.062 0.000 1.012 283 E CA -0.076 56.369 56.400 0.075 0.000 0.860 283 E CB 0.020 29.771 29.700 0.086 0.000 0.811 283 E HN 0.513 nan 8.360 nan 0.000 0.502 284 A N 2.913 125.781 122.820 0.081 0.000 2.520 284 A HA 0.134 4.450 4.320 -0.007 0.000 0.235 284 A C -2.182 175.407 177.584 0.008 0.000 1.065 284 A CA -0.999 51.050 52.037 0.020 0.000 0.764 284 A CB -0.262 18.768 19.000 0.050 0.000 1.002 284 A HN -0.101 nan 8.150 nan 0.000 0.502 285 P HA 0.101 nan 4.420 nan 0.000 0.266 285 P C -0.392 176.910 177.300 0.003 0.000 1.195 285 P CA 0.137 63.233 63.100 -0.007 0.000 0.768 285 P CB 0.369 32.059 31.700 -0.017 0.000 0.838 286 K N 1.106 121.510 120.400 0.007 0.000 2.414 286 K HA 0.257 4.573 4.320 -0.007 0.000 0.272 286 K C -0.034 176.571 176.600 0.009 0.000 0.993 286 K CA -0.304 55.989 56.287 0.009 0.000 0.964 286 K CB 0.300 32.806 32.500 0.008 0.000 0.925 286 K HN 0.303 nan 8.250 nan 0.000 0.487 287 V N 1.260 121.180 119.914 0.011 0.000 2.487 287 V HA 0.491 4.607 4.120 -0.007 0.000 0.298 287 V C -0.593 175.507 176.094 0.010 0.000 1.028 287 V CA -1.031 61.276 62.300 0.012 0.000 0.860 287 V CB 1.091 32.923 31.823 0.016 0.000 0.991 287 V HN 0.529 nan 8.190 nan 0.000 0.427 288 L N 4.964 126.193 121.223 0.009 0.000 2.334 288 L HA 0.864 5.200 4.340 -0.007 0.000 0.275 288 L C 0.601 177.476 176.870 0.009 0.000 1.036 288 L CA -0.197 54.647 54.840 0.007 0.000 0.807 288 L CB 2.169 44.232 42.059 0.007 0.000 1.231 288 L HN 1.028 nan 8.230 nan 0.000 0.438 289 T N 0.000 114.558 114.554 0.006 0.000 3.816 289 T HA 0.000 4.346 4.350 -0.007 0.000 0.228 289 T CA 0.000 62.104 62.100 0.007 0.000 1.349 289 T CB 0.000 68.871 68.868 0.005 0.000 0.612 289 T HN 0.000 nan 8.240 nan 0.000 0.658