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 1n0t_1_D DATA FIRST_RESID 5 DATA SEQUENCE TVVVTTILES PYVMMKKNHE MLEGNERYEG YCVDLAAEIA KHCGFKYKLT DATA SEQUENCE IVGDGKYGAR DADTKIWNGM VGELVYGKAD IAIAPLTITL VREEVIDFSK DATA SEQUENCE PFMSLGISIM IKKGTPIESA EDLSKQTEIA YGTLDSGSTK EFFRRSKIAV DATA SEQUENCE FDKMWTYMRS AEPSVFVRTT AEGVARVRKS KGKYAYLLES TMNEYIEQRK DATA SEQUENCE PcDTMKVGGN LDSKGYGIAT PKGSSLGNAV NLAVLKLNEQ GLLDKLKNKW DATA SEQUENCE WYDKGEc 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.716 174.700 0.026 0.000 1.109 5 T CA 0.000 62.132 62.100 0.053 0.000 1.349 5 T CB 0.000 68.889 68.868 0.035 0.000 0.612 6 V N 3.405 123.340 119.914 0.035 0.000 2.572 6 V HA 0.213 4.333 4.120 0.000 0.000 0.291 6 V C 0.585 176.686 176.094 0.012 0.000 1.039 6 V CA -0.350 61.904 62.300 -0.076 0.000 1.055 6 V CB 1.195 32.801 31.823 -0.363 0.000 0.969 6 V HN 0.719 nan 8.190 nan 0.000 0.482 7 V N 6.682 126.577 119.914 -0.033 0.000 2.353 7 V HA 0.190 4.310 4.120 0.000 0.000 0.264 7 V C 0.145 176.228 176.094 -0.019 0.000 1.049 7 V CA -0.263 62.033 62.300 -0.007 0.000 0.896 7 V CB 1.238 33.047 31.823 -0.024 0.000 1.025 7 V HN 0.616 nan 8.190 nan 0.000 0.475 8 V N 4.544 124.477 119.914 0.032 0.000 2.383 8 V HA 0.308 4.428 4.120 0.000 0.000 0.275 8 V C 0.555 176.632 176.094 -0.027 0.000 1.036 8 V CA -0.113 62.191 62.300 0.007 0.000 0.889 8 V CB 1.651 33.521 31.823 0.078 0.000 0.985 8 V HN 0.878 nan 8.190 nan 0.000 0.459 9 T N 4.032 118.549 114.554 -0.061 0.000 2.837 9 T HA 0.600 4.951 4.350 0.000 0.000 0.285 9 T C -0.199 174.437 174.700 -0.106 0.000 0.984 9 T CA 0.082 62.133 62.100 -0.081 0.000 1.049 9 T CB 1.240 70.059 68.868 -0.082 0.000 0.947 9 T HN 0.928 nan 8.240 nan 0.000 0.472 10 T N 3.523 117.993 114.554 -0.141 0.000 2.671 10 T HA 0.691 5.041 4.350 0.000 0.000 0.300 10 T C -1.765 172.804 174.700 -0.219 0.000 1.238 10 T CA -0.662 61.334 62.100 -0.174 0.000 1.020 10 T CB 1.145 69.908 68.868 -0.175 0.000 1.503 10 T HN 0.678 nan 8.240 nan 0.000 0.497 11 I N 1.323 121.750 120.570 -0.239 0.000 2.769 11 I HA 0.526 4.696 4.170 0.000 0.000 0.298 11 I C -1.220 174.791 176.117 -0.177 0.000 1.128 11 I CA -1.306 59.845 61.300 -0.249 0.000 1.031 11 I CB 1.774 39.527 38.000 -0.410 0.000 1.235 11 I HN 0.582 nan 8.210 nan 0.000 0.423 12 L N 5.765 126.910 121.223 -0.130 0.000 2.407 12 L HA 0.325 4.665 4.340 0.000 0.000 0.282 12 L C -0.634 176.222 176.870 -0.023 0.000 1.110 12 L CA 0.353 55.154 54.840 -0.066 0.000 0.863 12 L CB 0.086 42.129 42.059 -0.027 0.000 1.207 12 L HN 0.504 nan 8.230 nan 0.000 0.454 13 E N 2.084 122.288 120.200 0.007 0.000 2.307 13 E HA 0.265 4.616 4.350 0.000 0.000 0.280 13 E C -1.245 175.384 176.600 0.048 0.000 0.900 13 E CA -0.343 56.100 56.400 0.073 0.000 0.790 13 E CB 1.587 31.372 29.700 0.141 0.000 1.261 13 E HN 0.392 nan 8.360 nan 0.000 0.405 14 S N 5.590 121.255 115.700 -0.059 0.000 2.548 14 S HA 0.308 4.778 4.470 0.000 0.000 0.277 14 S C -1.922 172.209 174.600 -0.781 0.000 1.315 14 S CA -0.844 57.165 58.200 -0.318 0.000 1.050 14 S CB 1.008 64.111 63.200 -0.163 0.000 0.918 14 S HN 0.488 nan 8.310 nan 0.000 0.497 15 P HA 0.228 nan 4.420 nan 0.000 0.262 15 P C -0.207 176.582 177.300 -0.851 0.000 1.651 15 P CA -0.142 62.358 63.100 -1.000 0.000 1.119 15 P CB -0.032 31.008 31.700 -1.100 0.000 1.552 16 Y N 0.063 120.121 120.300 -0.404 0.000 2.153 16 Y HA 0.021 4.571 4.550 0.000 0.000 0.289 16 Y C 1.401 177.139 175.900 -0.269 0.000 1.127 16 Y CA 1.017 58.983 58.100 -0.223 0.000 1.131 16 Y CB -0.132 38.277 38.460 -0.084 0.000 0.995 16 Y HN -0.237 nan 8.280 nan 0.000 0.505 17 V N 1.279 121.149 119.914 -0.074 0.000 2.612 17 V HA 0.367 4.487 4.120 0.000 0.000 0.301 17 V C -0.724 175.326 176.094 -0.073 0.000 1.059 17 V CA -0.909 61.322 62.300 -0.115 0.000 0.886 17 V CB 1.656 33.394 31.823 -0.140 0.000 1.007 17 V HN 0.094 nan 8.190 nan 0.000 0.426 18 M N 4.529 124.112 119.600 -0.028 0.000 2.484 18 M HA 0.624 5.104 4.480 0.000 0.000 0.289 18 M C -0.835 175.539 176.300 0.123 0.000 1.206 18 M CA -0.548 54.772 55.300 0.033 0.000 0.892 18 M CB 2.759 35.352 32.600 -0.012 0.000 1.712 18 M HN 0.393 nan 8.290 nan 0.000 0.462 19 M N 1.994 121.639 119.600 0.074 0.000 2.185 19 M HA 0.314 4.794 4.480 0.000 0.000 0.357 19 M C -0.187 176.142 176.300 0.049 0.000 1.260 19 M CA -0.211 55.054 55.300 -0.057 0.000 1.124 19 M CB 0.640 33.017 32.600 -0.372 0.000 1.600 19 M HN 0.544 nan 8.290 nan 0.000 0.467 20 K N 1.839 122.285 120.400 0.077 0.000 2.440 20 K HA -0.043 4.277 4.320 0.000 0.000 0.270 20 K C 0.984 177.697 176.600 0.188 0.000 0.980 20 K CA 0.103 56.468 56.287 0.132 0.000 0.953 20 K CB 0.657 33.219 32.500 0.104 0.000 0.925 20 K HN 0.551 nan 8.250 nan 0.000 0.497 21 K N 1.624 122.099 120.400 0.125 0.000 2.113 21 K HA -0.214 4.107 4.320 0.000 0.000 0.208 21 K C 0.261 176.873 176.600 0.020 0.000 1.047 21 K CA 1.532 57.873 56.287 0.090 0.000 0.928 21 K CB 0.123 32.658 32.500 0.058 0.000 0.716 21 K HN 0.452 nan 8.250 nan 0.000 0.446 22 N N 0.551 119.245 118.700 -0.010 0.000 2.535 22 N HA 0.017 4.757 4.740 0.000 0.000 0.294 22 N C 0.021 175.449 175.510 -0.137 0.000 1.408 22 N CA -0.003 52.983 53.050 -0.106 0.000 0.927 22 N CB 0.616 39.069 38.487 -0.057 0.000 1.276 22 N HN 0.426 nan 8.380 nan 0.000 0.505 23 H N -0.442 118.602 119.070 -0.043 0.000 2.518 23 H HA 0.063 4.619 4.556 0.000 0.000 0.289 23 H C 1.258 176.541 175.328 -0.075 0.000 1.051 23 H CA 1.033 57.032 56.048 -0.081 0.000 1.280 23 H CB 0.141 29.825 29.762 -0.131 0.000 1.380 23 H HN 0.201 nan 8.280 nan 0.000 0.566 24 E N 0.969 120.881 120.200 -0.479 0.000 2.209 24 E HA -0.125 4.225 4.350 0.000 0.000 0.196 24 E C 1.313 177.852 176.600 -0.102 0.000 0.993 24 E CA 1.377 57.630 56.400 -0.245 0.000 0.819 24 E CB -0.036 29.504 29.700 -0.266 0.000 0.745 24 E HN 0.783 nan 8.360 nan 0.000 0.477 25 M N -0.140 119.405 119.600 -0.091 0.000 2.738 25 M HA 0.338 4.818 4.480 0.000 0.000 0.295 25 M C -0.284 175.997 176.300 -0.031 0.000 1.266 25 M CA 0.223 55.493 55.300 -0.050 0.000 0.985 25 M CB -0.056 32.516 32.600 -0.046 0.000 1.365 25 M HN -0.162 nan 8.290 nan 0.000 0.492 26 L N 0.098 121.306 121.223 -0.025 0.000 2.303 26 L HA 0.689 5.029 4.340 0.000 0.000 0.256 26 L C -0.609 176.245 176.870 -0.025 0.000 1.034 26 L CA -0.624 54.204 54.840 -0.020 0.000 0.832 26 L CB 2.629 44.678 42.059 -0.018 0.000 1.403 26 L HN 0.248 nan 8.230 nan 0.000 0.419 27 E N -0.568 119.615 120.200 -0.029 0.000 2.393 27 E HA 0.571 4.921 4.350 0.000 0.000 0.273 27 E C 0.112 176.694 176.600 -0.031 0.000 0.918 27 E CA 0.075 56.458 56.400 -0.028 0.000 0.773 27 E CB 2.161 31.851 29.700 -0.018 0.000 1.275 27 E HN 0.737 nan 8.360 nan 0.000 0.451 28 G N 2.790 111.579 108.800 -0.019 0.000 2.602 28 G HA2 -0.404 3.556 3.960 0.000 0.000 0.306 28 G HA3 -0.404 3.556 3.960 0.000 0.000 0.306 28 G C 0.637 175.557 174.900 0.034 0.000 1.301 28 G CA 0.557 45.659 45.100 0.002 0.000 0.974 28 G HN 0.710 nan 8.290 nan 0.000 0.547 29 N N 1.420 120.143 118.700 0.039 0.000 2.272 29 N HA -0.068 4.673 4.740 0.000 0.000 0.185 29 N C 1.859 177.443 175.510 0.123 0.000 1.014 29 N CA 1.588 54.713 53.050 0.125 0.000 0.870 29 N CB -0.263 38.220 38.487 -0.006 0.000 0.975 29 N HN 0.608 nan 8.380 nan 0.000 0.433 30 E N 0.673 120.891 120.200 0.031 0.000 2.472 30 E HA -0.068 4.282 4.350 0.000 0.000 0.200 30 E C 1.565 178.148 176.600 -0.029 0.000 1.046 30 E CA 0.269 56.682 56.400 0.021 0.000 0.871 30 E CB -0.138 29.566 29.700 0.006 0.000 0.806 30 E HN 0.456 nan 8.360 nan 0.000 0.533 31 R N -0.396 120.009 120.500 -0.158 0.000 2.189 31 R HA -0.008 4.332 4.340 0.000 0.000 0.218 31 R C 0.255 176.308 176.300 -0.411 0.000 1.074 31 R CA 0.573 56.473 56.100 -0.333 0.000 0.991 31 R CB 0.065 30.000 30.300 -0.608 0.000 0.883 31 R HN 0.137 nan 8.270 nan 0.000 0.457 32 Y N 0.546 120.856 120.300 0.016 0.000 2.534 32 Y HA 0.301 4.851 4.550 0.000 0.000 0.329 32 Y C 0.203 176.112 175.900 0.015 0.000 1.154 32 Y CA -1.314 56.784 58.100 -0.004 0.000 1.192 32 Y CB 1.163 39.609 38.460 -0.023 0.000 1.275 32 Y HN -0.005 nan 8.280 nan 0.000 0.491 33 E N -0.111 120.181 120.200 0.154 0.000 2.392 33 E HA 0.792 5.143 4.350 0.000 0.000 0.279 33 E C -0.845 175.590 176.600 -0.276 0.000 0.964 33 E CA -1.162 55.276 56.400 0.063 0.000 0.777 33 E CB 2.487 32.313 29.700 0.209 0.000 1.249 33 E HN 0.924 nan 8.360 nan 0.000 0.449 34 G N 0.313 108.680 108.800 -0.722 0.000 2.359 34 G HA2 -0.098 3.862 3.960 0.000 0.000 0.314 34 G HA3 -0.098 3.862 3.960 0.000 0.000 0.314 34 G C -0.608 173.579 174.900 -1.189 0.000 1.364 34 G CA -0.332 43.850 45.100 -1.529 0.000 0.978 34 G HN 0.613 nan 8.290 nan 0.000 0.615 35 Y N -0.049 119.436 120.300 -1.358 0.000 2.114 35 Y HA -0.179 4.372 4.550 0.000 0.000 0.282 35 Y C 2.949 178.768 175.900 -0.135 0.000 1.165 35 Y CA 3.126 60.953 58.100 -0.456 0.000 1.148 35 Y CB -0.411 38.022 38.460 -0.045 0.000 0.972 35 Y HN 0.555 nan 8.280 nan 0.000 0.504 36 C N -1.077 118.316 119.300 0.154 0.000 2.448 36 C HA -0.058 4.403 4.460 0.000 0.000 0.280 36 C C 2.765 177.715 174.990 -0.067 0.000 1.398 36 C CA 0.781 59.847 59.018 0.080 0.000 1.774 36 C CB -1.158 26.663 27.740 0.135 0.000 1.888 36 C HN 0.507 nan 8.230 nan 0.000 0.519 37 V N 1.097 120.958 119.914 -0.088 0.000 2.323 37 V HA -0.160 3.960 4.120 0.000 0.000 0.244 37 V C 2.114 178.204 176.094 -0.007 0.000 1.041 37 V CA 2.104 64.390 62.300 -0.023 0.000 1.025 37 V CB -0.612 31.217 31.823 0.010 0.000 0.656 37 V HN 0.440 nan 8.190 nan 0.000 0.451 38 D N 0.027 120.414 120.400 -0.022 0.000 2.117 38 D HA -0.146 4.494 4.640 0.000 0.000 0.197 38 D C 1.970 178.213 176.300 -0.096 0.000 0.987 38 D CA 1.084 55.087 54.000 0.006 0.000 0.829 38 D CB -0.331 40.521 40.800 0.087 0.000 0.961 38 D HN 0.308 nan 8.370 nan 0.000 0.460 39 L N 1.107 122.205 121.223 -0.208 0.000 2.042 39 L HA -0.101 4.239 4.340 0.000 0.000 0.210 39 L C 2.143 178.885 176.870 -0.214 0.000 1.076 39 L CA 1.795 56.479 54.840 -0.259 0.000 0.749 39 L CB -0.898 40.944 42.059 -0.363 0.000 0.893 39 L HN -0.016 nan 8.230 nan 0.000 0.432 40 A N -0.545 122.155 122.820 -0.200 0.000 1.908 40 A HA -0.160 4.160 4.320 0.000 0.000 0.218 40 A C 2.459 179.822 177.584 -0.369 0.000 1.181 40 A CA 2.042 53.904 52.037 -0.291 0.000 0.627 40 A CB -1.193 17.655 19.000 -0.252 0.000 0.818 40 A HN 0.594 nan 8.150 nan 0.000 0.445 41 A N -0.564 122.166 122.820 -0.150 0.000 1.877 41 A HA -0.148 4.172 4.320 0.000 0.000 0.216 41 A C 1.984 179.515 177.584 -0.087 0.000 1.186 41 A CA 1.709 53.723 52.037 -0.038 0.000 0.620 41 A CB -0.449 18.594 19.000 0.071 0.000 0.822 41 A HN 0.457 nan 8.150 nan 0.000 0.443 42 E N 0.025 120.180 120.200 -0.075 0.000 2.051 42 E HA -0.163 4.187 4.350 0.000 0.000 0.192 42 E C 2.105 178.681 176.600 -0.041 0.000 0.991 42 E CA 1.016 57.406 56.400 -0.016 0.000 0.799 42 E CB -0.444 29.214 29.700 -0.070 0.000 0.748 42 E HN 0.539 nan 8.360 nan 0.000 0.449 43 I N 1.251 121.726 120.570 -0.159 0.000 2.099 43 I HA -0.272 3.899 4.170 0.000 0.000 0.239 43 I C 2.490 178.420 176.117 -0.311 0.000 1.066 43 I CA 1.343 62.545 61.300 -0.164 0.000 1.324 43 I CB -1.588 36.334 38.000 -0.130 0.000 1.037 43 I HN -0.026 nan 8.210 nan 0.000 0.401 44 A N 0.767 123.223 122.820 -0.607 0.000 1.873 44 A HA -0.299 4.021 4.320 0.000 0.000 0.218 44 A C 2.483 179.704 177.584 -0.604 0.000 1.193 44 A CA 2.387 53.723 52.037 -1.169 0.000 0.629 44 A CB -0.746 17.727 19.000 -0.879 0.000 0.826 44 A HN 0.445 nan 8.150 nan 0.000 0.447 45 K N -1.338 118.903 120.400 -0.265 0.000 1.978 45 K HA -0.273 4.047 4.320 0.000 0.000 0.214 45 K C 1.977 178.488 176.600 -0.147 0.000 1.049 45 K CA 2.091 58.286 56.287 -0.152 0.000 0.939 45 K CB -0.394 32.061 32.500 -0.075 0.000 0.721 45 K HN 0.603 nan 8.250 nan 0.000 0.441 46 H N -0.705 118.276 119.070 -0.147 0.000 2.422 46 H HA -0.099 4.457 4.556 0.000 0.000 0.298 46 H C 2.021 177.301 175.328 -0.080 0.000 1.098 46 H CA 1.750 57.743 56.048 -0.092 0.000 1.315 46 H CB -0.156 29.566 29.762 -0.067 0.000 1.382 46 H HN 0.272 nan 8.280 nan 0.000 0.523 47 C N -0.505 118.786 119.300 -0.016 0.000 2.594 47 C HA 0.320 4.780 4.460 0.000 0.000 0.265 47 C C 1.514 176.523 174.990 0.031 0.000 1.351 47 C CA 0.600 59.642 59.018 0.039 0.000 1.744 47 C CB -0.858 26.984 27.740 0.170 0.000 1.890 47 C HN 0.854 nan 8.230 nan 0.000 0.551 48 G N 1.837 110.576 108.800 -0.102 0.000 2.324 48 G HA2 -0.218 3.742 3.960 0.000 0.000 0.292 48 G HA3 -0.218 3.742 3.960 0.000 0.000 0.292 48 G C -0.394 174.550 174.900 0.074 0.000 1.079 48 G CA 0.574 45.651 45.100 -0.038 0.000 1.026 48 G HN 0.781 nan 8.290 nan 0.000 0.506 49 F N -2.125 117.860 119.950 0.058 0.000 2.643 49 F HA 0.881 5.408 4.527 0.000 0.000 0.314 49 F C -0.344 175.543 175.800 0.145 0.000 1.096 49 F CA -2.481 55.564 58.000 0.075 0.000 0.953 49 F CB 1.158 40.193 39.000 0.058 0.000 1.345 49 F HN 0.045 nan 8.300 nan 0.000 0.468 50 K N 1.176 121.870 120.400 0.491 0.000 2.118 50 K HA 0.577 4.897 4.320 0.000 0.000 0.254 50 K C -1.650 175.280 176.600 0.550 0.000 0.961 50 K CA -0.790 55.721 56.287 0.373 0.000 0.876 50 K CB 1.911 34.503 32.500 0.152 0.000 1.077 50 K HN 0.796 nan 8.250 nan 0.000 0.440 51 Y N -1.270 119.174 120.300 0.240 0.000 2.655 51 Y HA 0.654 5.204 4.550 0.000 0.000 0.336 51 Y C -1.382 174.582 175.900 0.107 0.000 1.154 51 Y CA -1.585 56.633 58.100 0.196 0.000 1.055 51 Y CB 1.161 39.816 38.460 0.326 0.000 1.295 51 Y HN 0.298 nan 8.280 nan 0.000 0.465 52 K N 1.750 122.217 120.400 0.111 0.000 2.507 52 K HA 0.537 4.857 4.320 0.000 0.000 0.252 52 K C -2.010 174.662 176.600 0.119 0.000 0.943 52 K CA -0.605 55.693 56.287 0.018 0.000 0.808 52 K CB 1.188 33.696 32.500 0.014 0.000 1.142 52 K HN 0.866 nan 8.250 nan 0.000 0.426 53 L N 4.258 125.550 121.223 0.116 0.000 2.361 53 L HA 0.363 4.704 4.340 0.000 0.000 0.278 53 L C 0.142 177.010 176.870 -0.003 0.000 1.113 53 L CA -0.284 54.597 54.840 0.068 0.000 0.849 53 L CB 0.912 42.983 42.059 0.021 0.000 1.155 53 L HN 0.824 nan 8.230 nan 0.000 0.452 54 T N 1.122 115.649 114.554 -0.044 0.000 2.863 54 T HA 0.571 4.921 4.350 0.000 0.000 0.285 54 T C -0.318 174.320 174.700 -0.104 0.000 1.009 54 T CA -0.895 61.179 62.100 -0.044 0.000 0.989 54 T CB 1.838 70.696 68.868 -0.017 0.000 1.004 54 T HN 0.143 nan 8.240 nan 0.000 0.455 55 I N 3.453 123.966 120.570 -0.095 0.000 2.352 55 I HA 0.213 4.383 4.170 0.000 0.000 0.290 55 I C 1.049 177.116 176.117 -0.084 0.000 1.036 55 I CA -1.130 60.099 61.300 -0.119 0.000 1.336 55 I CB 0.915 38.862 38.000 -0.088 0.000 1.407 55 I HN 0.659 nan 8.210 nan 0.000 0.497 56 V N 7.816 127.665 119.914 -0.107 0.000 2.625 56 V HA 0.005 4.125 4.120 0.000 0.000 0.305 56 V C 1.663 177.722 176.094 -0.059 0.000 1.055 56 V CA 1.022 63.271 62.300 -0.085 0.000 1.209 56 V CB 0.937 32.690 31.823 -0.118 0.000 0.877 56 V HN 1.039 nan 8.190 nan 0.000 0.489 57 G N 5.124 113.905 108.800 -0.032 0.000 2.491 57 G HA2 -0.277 3.683 3.960 0.000 0.000 0.218 57 G HA3 -0.277 3.683 3.960 0.000 0.000 0.218 57 G C 0.858 175.749 174.900 -0.015 0.000 1.180 57 G CA 1.006 46.096 45.100 -0.017 0.000 0.774 57 G HN 1.037 nan 8.290 nan 0.000 0.562 58 D N -0.563 119.830 120.400 -0.011 0.000 2.328 58 D HA 0.249 4.889 4.640 0.000 0.000 0.226 58 D C 1.652 177.944 176.300 -0.015 0.000 1.066 58 D CA 0.463 54.461 54.000 -0.003 0.000 0.861 58 D CB -0.698 40.111 40.800 0.015 0.000 0.912 58 D HN 0.538 nan 8.370 nan 0.000 0.521 59 G N -0.038 108.734 108.800 -0.046 0.000 2.225 59 G HA2 -0.340 3.620 3.960 0.000 0.000 0.267 59 G HA3 -0.340 3.620 3.960 0.000 0.000 0.267 59 G C 0.066 174.919 174.900 -0.079 0.000 1.024 59 G CA 0.551 45.608 45.100 -0.071 0.000 0.784 59 G HN 0.457 nan 8.290 nan 0.000 0.507 60 K N -2.094 118.259 120.400 -0.079 0.000 2.295 60 K HA 0.734 5.054 4.320 0.000 0.000 0.239 60 K C 0.715 177.244 176.600 -0.118 0.000 0.991 60 K CA -0.881 55.394 56.287 -0.020 0.000 0.845 60 K CB 0.868 33.404 32.500 0.060 0.000 1.197 60 K HN 0.015 nan 8.250 nan 0.000 0.441 61 Y N -0.164 120.156 120.300 0.033 0.000 2.230 61 Y HA 0.269 4.819 4.550 0.000 0.000 0.294 61 Y C 0.829 176.774 175.900 0.075 0.000 1.120 61 Y CA 0.847 58.963 58.100 0.028 0.000 1.129 61 Y CB 0.786 39.253 38.460 0.012 0.000 1.040 61 Y HN 0.644 nan 8.280 nan 0.000 0.519 62 G N -0.360 108.611 108.800 0.286 0.000 1.873 62 G HA2 0.481 4.441 3.960 0.000 0.000 0.199 62 G HA3 0.481 4.441 3.960 0.000 0.000 0.199 62 G C -1.733 173.419 174.900 0.419 0.000 1.821 62 G CA -0.307 44.989 45.100 0.326 0.000 0.955 62 G HN 0.383 nan 8.290 nan 0.000 0.616 63 A N 2.257 125.286 122.820 0.347 0.000 2.539 63 A HA 0.930 5.250 4.320 0.000 0.000 0.296 63 A C -0.251 177.219 177.584 -0.191 0.000 1.073 63 A CA -0.928 51.181 52.037 0.119 0.000 0.700 63 A CB 1.772 20.805 19.000 0.055 0.000 1.296 63 A HN 1.013 nan 8.150 nan 0.000 0.405 64 R N 1.837 121.925 120.500 -0.687 0.000 2.198 64 R HA 0.199 4.539 4.340 0.000 0.000 0.339 64 R C -0.714 175.330 176.300 -0.427 0.000 1.020 64 R CA -0.457 55.075 56.100 -0.947 0.000 0.864 64 R CB 0.481 29.866 30.300 -1.525 0.000 1.105 64 R HN 0.826 nan 8.270 nan 0.000 0.463 65 D N 3.945 124.187 120.400 -0.264 0.000 2.520 65 D HA -0.088 4.552 4.640 0.000 0.000 0.243 65 D C 0.851 177.062 176.300 -0.149 0.000 1.160 65 D CA 0.501 54.413 54.000 -0.148 0.000 0.877 65 D CB 1.259 42.006 40.800 -0.088 0.000 1.150 65 D HN 0.718 nan 8.370 nan 0.000 0.494 66 A N 5.018 127.769 122.820 -0.114 0.000 1.917 66 A HA -0.235 4.086 4.320 0.000 0.000 0.219 66 A C 1.738 179.280 177.584 -0.072 0.000 1.182 66 A CA 1.618 53.599 52.037 -0.093 0.000 0.633 66 A CB -0.072 18.889 19.000 -0.066 0.000 0.819 66 A HN 0.688 nan 8.150 nan 0.000 0.448 67 D N -1.048 119.317 120.400 -0.057 0.000 2.146 67 D HA -0.085 4.555 4.640 0.000 0.000 0.209 67 D C 2.356 178.631 176.300 -0.042 0.000 0.973 67 D CA 2.200 56.175 54.000 -0.042 0.000 0.860 67 D CB -0.800 39.981 40.800 -0.032 0.000 1.015 67 D HN 0.607 nan 8.370 nan 0.000 0.465 68 T N -1.205 113.322 114.554 -0.045 0.000 2.985 68 T HA -0.076 4.274 4.350 0.000 0.000 0.266 68 T C 1.317 175.991 174.700 -0.043 0.000 1.076 68 T CA 1.388 63.465 62.100 -0.038 0.000 1.135 68 T CB 0.207 69.054 68.868 -0.035 0.000 0.890 68 T HN 0.187 nan 8.240 nan 0.000 0.480 69 K N -0.205 120.147 120.400 -0.079 0.000 3.467 69 K HA -0.129 4.191 4.320 0.000 0.000 0.309 69 K C -0.632 175.905 176.600 -0.104 0.000 1.350 69 K CA 0.366 56.585 56.287 -0.113 0.000 0.934 69 K CB -2.001 30.468 32.500 -0.051 0.000 1.312 69 K HN 0.624 nan 8.250 nan 0.000 0.461 70 I N 1.241 121.780 120.570 -0.053 0.000 2.428 70 I HA 0.146 4.316 4.170 0.000 0.000 0.289 70 I C 0.378 176.537 176.117 0.070 0.000 1.019 70 I CA -0.512 60.837 61.300 0.083 0.000 1.351 70 I CB 0.430 38.456 38.000 0.044 0.000 1.412 70 I HN 0.059 nan 8.210 nan 0.000 0.513 71 W N 6.220 127.688 121.300 0.279 0.000 2.322 71 W HA 0.193 4.854 4.660 0.001 0.000 0.307 71 W C 0.492 177.132 176.519 0.202 0.000 1.220 71 W CA -0.230 57.219 57.345 0.174 0.000 1.210 71 W CB 0.506 29.989 29.460 0.037 0.000 1.223 71 W HN 0.519 nan 8.180 nan 0.000 0.511 72 N N 1.883 120.784 118.700 0.334 0.000 2.643 72 N HA 0.759 5.499 4.740 0.000 0.000 0.305 72 N C 0.742 176.376 175.510 0.208 0.000 1.283 72 N CA 0.118 53.303 53.050 0.226 0.000 0.946 72 N CB -0.331 38.235 38.487 0.132 0.000 1.149 72 N HN 0.657 nan 8.380 nan 0.000 0.600 73 G N -0.728 108.144 108.800 0.121 0.000 2.598 73 G HA2 -0.328 3.632 3.960 0.000 0.000 0.269 73 G HA3 -0.328 3.632 3.960 0.000 0.000 0.269 73 G C 0.697 175.615 174.900 0.029 0.000 1.289 73 G CA 0.670 45.806 45.100 0.060 0.000 0.926 73 G HN 0.681 nan 8.290 nan 0.000 0.567 74 M N -0.707 118.876 119.600 -0.028 0.000 2.159 74 M HA -0.103 4.377 4.480 0.000 0.000 0.263 74 M C 2.792 179.051 176.300 -0.068 0.000 1.063 74 M CA 1.951 57.214 55.300 -0.061 0.000 1.110 74 M CB -0.508 32.035 32.600 -0.094 0.000 1.374 74 M HN 0.376 nan 8.290 nan 0.000 0.411 75 V N 0.212 120.100 119.914 -0.043 0.000 2.295 75 V HA -0.215 3.905 4.120 0.000 0.000 0.246 75 V C 2.578 178.548 176.094 -0.206 0.000 1.049 75 V CA 2.222 64.418 62.300 -0.173 0.000 1.024 75 V CB -1.690 30.031 31.823 -0.170 0.000 0.648 75 V HN 0.631 nan 8.190 nan 0.000 0.447 76 G N -0.258 108.540 108.800 -0.004 0.000 2.446 76 G HA2 -0.253 3.707 3.960 0.000 0.000 0.217 76 G HA3 -0.253 3.707 3.960 0.000 0.000 0.217 76 G C 1.438 176.340 174.900 0.003 0.000 1.168 76 G CA 0.841 45.980 45.100 0.064 0.000 0.771 76 G HN 0.496 nan 8.290 nan 0.000 0.551 77 E N 0.432 120.640 120.200 0.013 0.000 2.130 77 E HA -0.100 4.250 4.350 0.000 0.000 0.196 77 E C 2.662 179.219 176.600 -0.072 0.000 0.998 77 E CA 0.692 57.093 56.400 0.001 0.000 0.806 77 E CB -0.315 29.370 29.700 -0.026 0.000 0.738 77 E HN 0.484 nan 8.360 nan 0.000 0.459 78 L N 0.084 121.212 121.223 -0.158 0.000 2.068 78 L HA -0.102 4.239 4.340 0.000 0.000 0.204 78 L C 2.578 179.286 176.870 -0.270 0.000 1.076 78 L CA 0.499 55.215 54.840 -0.207 0.000 0.753 78 L CB -0.456 41.448 42.059 -0.257 0.000 0.910 78 L HN -0.043 nan 8.230 nan 0.000 0.439 79 V N -0.857 118.801 119.914 -0.428 0.000 2.332 79 V HA -0.299 3.822 4.120 0.000 0.000 0.248 79 V C 1.849 177.631 176.094 -0.520 0.000 1.055 79 V CA 1.784 63.725 62.300 -0.598 0.000 1.038 79 V CB -0.669 30.575 31.823 -0.966 0.000 0.651 79 V HN 0.369 nan 8.190 nan 0.000 0.450 80 Y N 0.247 120.520 120.300 -0.046 0.000 2.461 80 Y HA 0.467 5.017 4.550 0.000 0.000 0.277 80 Y C 1.842 177.724 175.900 -0.030 0.000 1.182 80 Y CA -0.020 58.068 58.100 -0.020 0.000 1.276 80 Y CB -0.301 38.163 38.460 0.006 0.000 1.087 80 Y HN 0.311 nan 8.280 nan 0.000 0.519 81 G N 0.096 108.912 108.800 0.026 0.000 2.141 81 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 81 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 81 G C 1.229 176.132 174.900 0.005 0.000 0.982 81 G CA 0.392 45.494 45.100 0.004 0.000 0.662 81 G HN 0.434 nan 8.290 nan 0.000 0.527 82 K N -0.180 120.230 120.400 0.016 0.000 2.400 82 K HA 0.517 4.837 4.320 0.000 0.000 0.194 82 K C 1.083 177.671 176.600 -0.020 0.000 1.033 82 K CA 0.973 57.264 56.287 0.008 0.000 1.021 82 K CB 0.482 33.000 32.500 0.029 0.000 0.808 82 K HN 0.738 nan 8.250 nan 0.000 0.505 83 A N 0.542 123.336 122.820 -0.043 0.000 2.556 83 A HA 0.313 4.633 4.320 0.000 0.000 0.294 83 A C -0.669 176.862 177.584 -0.088 0.000 1.091 83 A CA -0.764 51.236 52.037 -0.061 0.000 0.704 83 A CB 1.308 20.268 19.000 -0.067 0.000 1.300 83 A HN -0.068 nan 8.150 nan 0.000 0.406 84 D N -0.046 120.295 120.400 -0.099 0.000 2.277 84 D HA 0.187 4.827 4.640 0.000 0.000 0.209 84 D C 0.189 176.397 176.300 -0.153 0.000 0.970 84 D CA 1.251 55.172 54.000 -0.131 0.000 0.874 84 D CB 0.715 41.422 40.800 -0.155 0.000 0.982 84 D HN 0.486 nan 8.370 nan 0.000 0.504 85 I N -0.415 120.072 120.570 -0.139 0.000 2.842 85 I HA 0.444 4.614 4.170 0.000 0.000 0.297 85 I C -2.061 173.991 176.117 -0.107 0.000 1.380 85 I CA -0.839 60.379 61.300 -0.135 0.000 1.018 85 I CB 2.197 40.109 38.000 -0.146 0.000 1.311 85 I HN -0.191 nan 8.210 nan 0.000 0.439 86 A N 7.747 130.506 122.820 -0.102 0.000 2.318 86 A HA 0.789 5.109 4.320 0.000 0.000 0.317 86 A C -1.096 176.463 177.584 -0.041 0.000 1.159 86 A CA -0.444 51.546 52.037 -0.079 0.000 0.799 86 A CB 0.787 19.735 19.000 -0.087 0.000 1.194 86 A HN 0.567 nan 8.150 nan 0.000 0.479 87 I N 2.550 123.090 120.570 -0.051 0.000 2.464 87 I HA 0.602 4.772 4.170 0.000 0.000 0.277 87 I C 0.222 176.316 176.117 -0.038 0.000 1.040 87 I CA 0.077 61.343 61.300 -0.056 0.000 1.153 87 I CB 1.172 39.107 38.000 -0.107 0.000 1.274 87 I HN 0.820 nan 8.210 nan 0.000 0.469 88 A N 7.695 130.538 122.820 0.038 0.000 2.511 88 A HA 0.694 5.014 4.320 0.000 0.000 0.293 88 A C -2.806 174.797 177.584 0.031 0.000 1.098 88 A CA -0.870 51.168 52.037 0.003 0.000 0.643 88 A CB 1.285 20.246 19.000 -0.065 0.000 1.302 88 A HN 0.345 nan 8.150 nan 0.000 0.446 89 P HA 0.289 nan 4.420 nan 0.000 0.230 89 P C -0.848 175.916 177.300 -0.893 0.000 1.791 89 P CA 0.175 62.573 63.100 -1.169 0.000 1.020 89 P CB -0.369 30.206 31.700 -1.876 0.000 1.977 90 L N 2.223 123.304 121.223 -0.237 0.000 2.260 90 L HA 0.307 4.647 4.340 0.000 0.000 0.289 90 L C 0.162 177.075 176.870 0.071 0.000 1.057 90 L CA 0.119 54.990 54.840 0.051 0.000 0.811 90 L CB 0.731 42.957 42.059 0.278 0.000 1.184 90 L HN -0.018 nan 8.230 nan 0.000 0.429 91 T N 6.262 120.838 114.554 0.036 0.000 2.888 91 T HA 0.278 4.628 4.350 0.000 0.000 0.301 91 T C 0.520 175.044 174.700 -0.293 0.000 1.001 91 T CA 0.107 62.196 62.100 -0.017 0.000 1.147 91 T CB 0.009 68.862 68.868 -0.025 0.000 0.931 91 T HN 0.395 nan 8.240 nan 0.000 0.541 92 I N 4.432 124.670 120.570 -0.553 0.000 2.436 92 I HA 0.225 4.396 4.170 0.000 0.000 0.289 92 I C 1.063 176.909 176.117 -0.452 0.000 1.083 92 I CA -0.072 60.630 61.300 -0.997 0.000 1.372 92 I CB 0.149 37.646 38.000 -0.840 0.000 1.408 92 I HN 0.725 nan 8.210 nan 0.000 0.516 93 T N 2.671 117.053 114.554 -0.286 0.000 2.896 93 T HA 0.329 4.680 4.350 0.000 0.000 0.297 93 T C 0.498 175.208 174.700 0.017 0.000 1.108 93 T CA -0.891 61.162 62.100 -0.079 0.000 1.004 93 T CB 1.858 70.728 68.868 0.004 0.000 1.159 93 T HN 0.353 nan 8.240 nan 0.000 0.499 94 L N 2.550 123.789 121.223 0.027 0.000 1.971 94 L HA -0.072 4.269 4.340 0.000 0.000 0.215 94 L C 2.750 179.685 176.870 0.109 0.000 1.072 94 L CA 2.772 57.646 54.840 0.056 0.000 0.758 94 L CB -1.051 41.031 42.059 0.038 0.000 0.889 94 L HN 0.809 nan 8.230 nan 0.000 0.433 95 V N -2.243 117.760 119.914 0.148 0.000 2.392 95 V HA -0.262 3.859 4.120 0.000 0.000 0.249 95 V C 2.579 178.854 176.094 0.302 0.000 1.059 95 V CA 2.049 64.497 62.300 0.247 0.000 1.051 95 V CB -1.058 30.937 31.823 0.287 0.000 0.658 95 V HN 0.510 nan 8.190 nan 0.000 0.455 96 R N 0.255 120.903 120.500 0.246 0.000 2.073 96 R HA -0.070 4.271 4.340 0.000 0.000 0.229 96 R C 2.435 178.780 176.300 0.076 0.000 1.120 96 R CA 1.530 57.689 56.100 0.100 0.000 0.967 96 R CB -0.337 30.140 30.300 0.295 0.000 0.862 96 R HN 0.619 nan 8.270 nan 0.000 0.436 97 E N 1.245 121.575 120.200 0.216 0.000 2.204 97 E HA -0.177 4.173 4.350 0.000 0.000 0.195 97 E C 1.280 177.907 176.600 0.045 0.000 0.990 97 E CA 1.224 57.734 56.400 0.185 0.000 0.821 97 E CB 0.138 29.949 29.700 0.185 0.000 0.750 97 E HN 0.321 nan 8.360 nan 0.000 0.477 98 E N -0.701 119.525 120.200 0.044 0.000 2.204 98 E HA -0.123 4.227 4.350 0.000 0.000 0.194 98 E C 1.794 178.373 176.600 -0.035 0.000 0.989 98 E CA 1.325 57.742 56.400 0.028 0.000 0.824 98 E CB 0.252 30.001 29.700 0.081 0.000 0.756 98 E HN 0.390 nan 8.360 nan 0.000 0.477 99 V N -1.580 118.252 119.914 -0.138 0.000 3.635 99 V HA 0.274 4.394 4.120 0.000 0.000 0.266 99 V C 0.729 176.621 176.094 -0.337 0.000 1.316 99 V CA -0.284 61.858 62.300 -0.262 0.000 1.060 99 V CB -0.324 31.217 31.823 -0.470 0.000 0.820 99 V HN 0.134 nan 8.190 nan 0.000 0.447 100 I N -2.973 117.396 120.570 -0.335 0.000 3.191 100 I HA 0.746 4.916 4.170 0.000 0.000 0.313 100 I C -1.633 174.291 176.117 -0.322 0.000 1.193 100 I CA -0.839 60.233 61.300 -0.379 0.000 0.968 100 I CB 2.218 39.892 38.000 -0.544 0.000 1.262 100 I HN -0.198 nan 8.210 nan 0.000 0.456 101 D N 1.825 122.029 120.400 -0.327 0.000 2.181 101 D HA 0.575 5.216 4.640 0.000 0.000 0.248 101 D C -1.346 174.759 176.300 -0.326 0.000 1.020 101 D CA 0.244 54.118 54.000 -0.210 0.000 0.891 101 D CB 2.005 42.733 40.800 -0.121 0.000 1.187 101 D HN 0.349 nan 8.370 nan 0.000 0.443 102 F N 0.310 120.243 119.950 -0.029 0.000 2.532 102 F HA 0.247 4.774 4.527 0.000 0.000 0.321 102 F C 1.041 176.851 175.800 0.017 0.000 1.089 102 F CA -0.810 57.189 58.000 -0.001 0.000 0.926 102 F CB 1.663 40.663 39.000 0.000 0.000 1.168 102 F HN 0.170 nan 8.300 nan 0.000 0.459 103 S N 2.108 117.972 115.700 0.274 0.000 2.655 103 S HA 0.419 4.889 4.470 0.000 0.000 0.265 103 S C -0.179 174.527 174.600 0.176 0.000 1.240 103 S CA -1.058 57.251 58.200 0.181 0.000 0.986 103 S CB 0.710 64.017 63.200 0.178 0.000 0.985 103 S HN 0.377 nan 8.310 nan 0.000 0.562 104 K N 1.931 122.402 120.400 0.118 0.000 2.380 104 K HA 0.270 4.591 4.320 0.000 0.000 0.267 104 K C -2.298 174.358 176.600 0.093 0.000 0.990 104 K CA -1.868 54.463 56.287 0.075 0.000 0.946 104 K CB -0.447 32.085 32.500 0.052 0.000 0.937 104 K HN 0.550 nan 8.250 nan 0.000 0.491 105 P HA -0.056 nan 4.420 nan 0.000 0.265 105 P C 0.090 177.414 177.300 0.040 0.000 1.193 105 P CA 0.249 63.314 63.100 -0.058 0.000 0.765 105 P CB 0.123 31.723 31.700 -0.167 0.000 0.823 106 F N 0.998 120.993 119.950 0.076 0.000 2.731 106 F HA 0.514 5.041 4.527 0.000 0.000 0.298 106 F C 0.576 176.440 175.800 0.108 0.000 1.106 106 F CA -0.459 57.609 58.000 0.114 0.000 1.329 106 F CB 0.256 39.366 39.000 0.184 0.000 1.100 106 F HN 0.117 nan 8.300 nan 0.000 0.592 107 M N 0.814 120.208 119.600 -0.345 0.000 2.322 107 M HA 0.465 4.945 4.480 0.000 0.000 0.285 107 M C -1.517 174.483 176.300 -0.499 0.000 1.119 107 M CA -0.292 54.812 55.300 -0.325 0.000 0.953 107 M CB 2.051 34.474 32.600 -0.295 0.000 1.701 107 M HN -0.069 nan 8.290 nan 0.000 0.479 108 S N 4.686 120.157 115.700 -0.382 0.000 2.617 108 S HA 0.927 5.397 4.470 0.000 0.000 0.283 108 S C -0.820 173.516 174.600 -0.440 0.000 1.189 108 S CA -0.790 57.180 58.200 -0.384 0.000 1.036 108 S CB 1.415 64.468 63.200 -0.244 0.000 1.014 108 S HN 0.656 nan 8.310 nan 0.000 0.522 109 L N -1.208 119.757 121.223 -0.430 0.000 2.933 109 L HA 1.059 5.399 4.340 0.000 0.000 0.271 109 L C -0.499 176.191 176.870 -0.301 0.000 1.071 109 L CA -0.992 53.621 54.840 -0.378 0.000 0.938 109 L CB 1.304 43.055 42.059 -0.512 0.000 1.534 109 L HN 0.791 nan 8.230 nan 0.000 0.396 110 G N -0.151 108.498 108.800 -0.253 0.000 2.523 110 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 110 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 110 G C -1.473 173.279 174.900 -0.247 0.000 1.450 110 G CA -0.965 43.977 45.100 -0.263 0.000 0.790 110 G HN 0.724 nan 8.290 nan 0.000 0.496 111 I N 1.631 122.000 120.570 -0.335 0.000 2.648 111 I HA 0.333 4.503 4.170 0.000 0.000 0.284 111 I C 0.885 176.875 176.117 -0.212 0.000 1.153 111 I CA 0.391 61.509 61.300 -0.302 0.000 1.426 111 I CB 0.951 38.660 38.000 -0.484 0.000 1.381 111 I HN 0.617 nan 8.210 nan 0.000 0.571 112 S N 6.289 121.907 115.700 -0.136 0.000 2.651 112 S HA 0.710 5.180 4.470 0.000 0.000 0.279 112 S C -0.801 173.760 174.600 -0.066 0.000 1.148 112 S CA -0.995 57.154 58.200 -0.084 0.000 0.837 112 S CB 1.846 65.014 63.200 -0.054 0.000 1.138 112 S HN 0.407 nan 8.310 nan 0.000 0.478 113 I N 1.622 122.169 120.570 -0.038 0.000 2.377 113 I HA 0.428 4.599 4.170 0.000 0.000 0.293 113 I C -0.282 175.833 176.117 -0.003 0.000 0.987 113 I CA -0.520 60.758 61.300 -0.036 0.000 1.185 113 I CB 1.705 39.681 38.000 -0.040 0.000 1.341 113 I HN 0.628 nan 8.210 nan 0.000 0.455 114 M N 8.416 128.028 119.600 0.019 0.000 2.294 114 M HA 0.649 5.129 4.480 0.000 0.000 0.335 114 M C -1.232 175.112 176.300 0.073 0.000 1.079 114 M CA -0.547 54.798 55.300 0.077 0.000 0.982 114 M CB 1.634 34.330 32.600 0.160 0.000 1.651 114 M HN 0.641 nan 8.290 nan 0.000 0.437 115 I N 0.746 121.355 120.570 0.064 0.000 3.042 115 I HA 0.589 4.760 4.170 0.000 0.000 0.310 115 I C -1.177 174.982 176.117 0.071 0.000 1.117 115 I CA -1.117 60.217 61.300 0.056 0.000 1.003 115 I CB 2.051 40.068 38.000 0.028 0.000 1.228 115 I HN 0.698 nan 8.210 nan 0.000 0.443 116 K N 2.905 123.349 120.400 0.073 0.000 2.249 116 K HA 0.297 4.618 4.320 0.000 0.000 0.280 116 K C -0.431 176.199 176.600 0.050 0.000 1.033 116 K CA -0.497 55.830 56.287 0.068 0.000 0.946 116 K CB 0.847 33.390 32.500 0.072 0.000 1.005 116 K HN 0.597 nan 8.250 nan 0.000 0.469 117 K N 1.662 122.088 120.400 0.044 0.000 2.511 117 K HA -0.031 4.290 4.320 0.000 0.000 0.280 117 K C 0.768 177.386 176.600 0.030 0.000 1.008 117 K CA 1.156 57.464 56.287 0.034 0.000 1.050 117 K CB 0.406 32.925 32.500 0.031 0.000 0.889 117 K HN 0.975 nan 8.250 nan 0.000 0.484 118 G N 2.041 110.857 108.800 0.025 0.000 2.307 118 G HA2 -0.228 3.732 3.960 0.000 0.000 0.210 118 G HA3 -0.228 3.732 3.960 0.000 0.000 0.210 118 G C 0.180 175.092 174.900 0.021 0.000 1.005 118 G CA -0.300 44.813 45.100 0.022 0.000 0.634 118 G HN 0.570 nan 8.290 nan 0.000 0.496 119 T N 4.655 119.224 114.554 0.025 0.000 2.867 119 T HA 0.424 4.774 4.350 0.000 0.000 0.297 119 T C -1.479 173.227 174.700 0.011 0.000 0.989 119 T CA 0.473 62.586 62.100 0.022 0.000 1.159 119 T CB 1.497 70.380 68.868 0.026 0.000 0.928 119 T HN 0.273 nan 8.240 nan 0.000 0.538 120 P HA 0.215 nan 4.420 nan 0.000 0.238 120 P C -0.805 176.490 177.300 -0.010 0.000 1.714 120 P CA -0.024 63.076 63.100 0.000 0.000 0.908 120 P CB -0.243 31.458 31.700 0.002 0.000 1.893 121 I N 0.879 121.441 120.570 -0.013 0.000 2.533 121 I HA 0.253 4.423 4.170 0.000 0.000 0.290 121 I C 0.925 177.028 176.117 -0.023 0.000 1.056 121 I CA -0.648 60.635 61.300 -0.030 0.000 1.057 121 I CB 2.248 40.220 38.000 -0.047 0.000 1.240 121 I HN 0.029 nan 8.210 nan 0.000 0.423 122 E N 2.785 122.970 120.200 -0.025 0.000 2.606 122 E HA 0.143 4.493 4.350 0.000 0.000 0.224 122 E C -0.050 176.541 176.600 -0.015 0.000 0.930 122 E CA 0.031 56.421 56.400 -0.015 0.000 1.125 122 E CB 1.144 30.838 29.700 -0.010 0.000 1.123 122 E HN 0.730 nan 8.360 nan 0.000 0.522 123 S N -1.473 114.212 115.700 -0.025 0.000 2.661 123 S HA 0.568 5.038 4.470 0.000 0.000 0.268 123 S C 0.604 175.190 174.600 -0.024 0.000 1.162 123 S CA -0.322 57.871 58.200 -0.011 0.000 0.817 123 S CB 1.030 64.232 63.200 0.002 0.000 1.141 123 S HN -0.045 nan 8.310 nan 0.000 0.477 124 A N 0.524 123.362 122.820 0.030 0.000 1.930 124 A HA 0.046 4.366 4.320 0.000 0.000 0.217 124 A C 1.916 179.511 177.584 0.018 0.000 1.175 124 A CA 1.790 53.861 52.037 0.056 0.000 0.627 124 A CB -1.224 17.941 19.000 0.275 0.000 0.815 124 A HN 0.954 nan 8.150 nan 0.000 0.443 125 E N -0.080 120.136 120.200 0.027 0.000 2.118 125 E HA -0.250 4.100 4.350 0.000 0.000 0.195 125 E C 1.200 177.776 176.600 -0.039 0.000 0.992 125 E CA 1.458 57.855 56.400 -0.004 0.000 0.804 125 E CB -0.094 29.599 29.700 -0.011 0.000 0.741 125 E HN 0.542 nan 8.360 nan 0.000 0.458 126 D N 0.283 120.651 120.400 -0.054 0.000 2.097 126 D HA -0.154 4.486 4.640 0.000 0.000 0.195 126 D C 2.034 178.262 176.300 -0.121 0.000 0.989 126 D CA 0.870 54.827 54.000 -0.070 0.000 0.827 126 D CB -0.229 40.534 40.800 -0.062 0.000 0.966 126 D HN 0.242 nan 8.370 nan 0.000 0.456 127 L N 0.912 122.004 121.223 -0.218 0.000 2.046 127 L HA -0.171 4.169 4.340 0.000 0.000 0.208 127 L C 2.519 179.185 176.870 -0.340 0.000 1.077 127 L CA 1.418 55.999 54.840 -0.430 0.000 0.747 127 L CB -0.612 40.903 42.059 -0.907 0.000 0.896 127 L HN 0.090 nan 8.230 nan 0.000 0.432 128 S N 0.639 116.214 115.700 -0.208 0.000 2.440 128 S HA -0.215 4.255 4.470 0.000 0.000 0.238 128 S C 1.524 176.117 174.600 -0.011 0.000 1.010 128 S CA 1.242 59.424 58.200 -0.030 0.000 0.972 128 S CB -0.454 62.774 63.200 0.047 0.000 0.774 128 S HN 0.609 nan 8.310 nan 0.000 0.501 129 K N 0.777 121.154 120.400 -0.038 0.000 2.493 129 K HA 0.302 4.622 4.320 0.000 0.000 0.207 129 K C 0.027 176.610 176.600 -0.027 0.000 1.033 129 K CA -0.599 55.675 56.287 -0.021 0.000 1.161 129 K CB -0.032 32.457 32.500 -0.018 0.000 0.873 129 K HN 0.579 nan 8.250 nan 0.000 0.491 130 Q N -0.981 118.793 119.800 -0.044 0.000 2.685 130 Q HA 0.308 4.648 4.340 0.000 0.000 0.301 130 Q C -0.028 175.930 176.000 -0.070 0.000 0.924 130 Q CA -0.766 55.015 55.803 -0.038 0.000 0.755 130 Q CB 1.121 29.842 28.738 -0.029 0.000 1.470 130 Q HN 0.051 nan 8.270 nan 0.000 0.434 131 T N -4.665 109.865 114.554 -0.041 0.000 3.080 131 T HA 0.258 4.608 4.350 0.000 0.000 0.280 131 T C 0.489 175.203 174.700 0.024 0.000 0.926 131 T CA 0.235 62.309 62.100 -0.043 0.000 0.883 131 T CB -0.050 68.832 68.868 0.022 0.000 1.194 131 T HN 0.539 nan 8.240 nan 0.000 0.541 132 E N 1.238 121.452 120.200 0.024 0.000 2.110 132 E HA 0.075 4.425 4.350 0.000 0.000 0.193 132 E C 0.118 176.753 176.600 0.059 0.000 0.988 132 E CA 0.803 57.226 56.400 0.038 0.000 0.804 132 E CB -0.016 29.700 29.700 0.027 0.000 0.745 132 E HN 0.598 nan 8.360 nan 0.000 0.458 133 I N 1.551 122.159 120.570 0.063 0.000 2.306 133 I HA 0.192 4.362 4.170 0.000 0.000 0.288 133 I C 0.104 176.314 176.117 0.154 0.000 1.036 133 I CA -0.734 60.623 61.300 0.095 0.000 1.221 133 I CB 1.241 39.280 38.000 0.065 0.000 1.385 133 I HN -0.053 nan 8.210 nan 0.000 0.472 134 A N 7.068 130.001 122.820 0.188 0.000 2.346 134 A HA 0.574 4.894 4.320 0.000 0.000 0.252 134 A C -0.786 176.918 177.584 0.200 0.000 1.089 134 A CA 0.228 52.403 52.037 0.229 0.000 0.797 134 A CB 0.297 19.465 19.000 0.280 0.000 1.047 134 A HN 0.730 nan 8.150 nan 0.000 0.494 135 Y N -2.538 117.808 120.300 0.077 0.000 2.558 135 Y HA 0.711 5.261 4.550 0.000 0.000 0.333 135 Y C -0.067 175.812 175.900 -0.036 0.000 1.125 135 Y CA -0.456 57.510 58.100 -0.223 0.000 1.039 135 Y CB 0.633 38.979 38.460 -0.191 0.000 1.331 135 Y HN 1.211 nan 8.280 nan 0.000 0.456 136 G N 0.205 109.031 108.800 0.044 0.000 2.634 136 G HA2 0.654 4.614 3.960 0.000 0.000 0.309 136 G HA3 0.654 4.614 3.960 0.000 0.000 0.309 136 G C -1.184 173.896 174.900 0.300 0.000 1.299 136 G CA -0.313 44.855 45.100 0.113 0.000 0.798 136 G HN 1.305 nan 8.290 nan 0.000 0.490 137 T N -2.612 112.214 114.554 0.454 0.000 2.654 137 T HA 0.700 5.050 4.350 0.000 0.000 0.289 137 T C -0.313 174.765 174.700 0.630 0.000 1.062 137 T CA -0.753 61.639 62.100 0.488 0.000 1.041 137 T CB 0.886 69.981 68.868 0.378 0.000 1.417 137 T HN 0.507 nan 8.240 nan 0.000 0.510 138 L N 1.949 123.454 121.223 0.469 0.000 2.439 138 L HA 0.241 4.582 4.340 0.000 0.000 0.269 138 L C 1.228 178.245 176.870 0.245 0.000 1.179 138 L CA -0.369 54.683 54.840 0.354 0.000 0.828 138 L CB 0.477 42.686 42.059 0.251 0.000 1.106 138 L HN 0.923 nan 8.230 nan 0.000 0.467 139 D N -0.772 119.715 120.400 0.145 0.000 2.392 139 D HA -0.049 4.591 4.640 0.000 0.000 0.228 139 D C 0.177 176.419 176.300 -0.098 0.000 1.003 139 D CA 0.384 54.332 54.000 -0.086 0.000 0.917 139 D CB -0.056 40.724 40.800 -0.034 0.000 0.890 139 D HN 0.404 nan 8.370 nan 0.000 0.532 140 S N -2.790 112.911 115.700 0.001 0.000 2.567 140 S HA 0.701 5.171 4.470 0.000 0.000 0.270 140 S C -0.099 174.524 174.600 0.037 0.000 1.152 140 S CA -0.432 57.769 58.200 0.001 0.000 0.835 140 S CB 1.869 65.070 63.200 0.002 0.000 1.115 140 S HN 0.916 nan 8.310 nan 0.000 0.459 141 G N 1.021 109.835 108.800 0.024 0.000 2.353 141 G HA2 0.250 4.211 3.960 0.000 0.000 0.615 141 G HA3 0.250 4.211 3.960 0.000 0.000 0.615 141 G C 0.525 175.439 174.900 0.023 0.000 1.280 141 G CA 0.460 45.578 45.100 0.031 0.000 1.000 141 G HN 2.007 nan 8.290 nan 0.000 0.516 142 S N -1.432 114.277 115.700 0.014 0.000 2.402 142 S HA -0.077 4.393 4.470 0.000 0.000 0.229 142 S C 2.176 176.793 174.600 0.028 0.000 1.021 142 S CA 2.629 60.832 58.200 0.003 0.000 0.974 142 S CB -0.523 62.660 63.200 -0.029 0.000 0.800 142 S HN 1.065 nan 8.310 nan 0.000 0.484 143 T N 2.203 116.785 114.554 0.047 0.000 2.737 143 T HA -0.021 4.329 4.350 0.000 0.000 0.265 143 T C 1.776 176.647 174.700 0.286 0.000 1.038 143 T CA 1.574 63.747 62.100 0.122 0.000 1.144 143 T CB -0.314 68.623 68.868 0.115 0.000 0.866 143 T HN 0.565 nan 8.240 nan 0.000 0.434 144 K N 0.769 121.294 120.400 0.209 0.000 2.057 144 K HA -0.145 4.175 4.320 0.000 0.000 0.207 144 K C 2.239 178.819 176.600 -0.033 0.000 1.049 144 K CA 1.220 57.617 56.287 0.184 0.000 0.931 144 K CB 0.042 32.598 32.500 0.093 0.000 0.714 144 K HN 0.136 nan 8.250 nan 0.000 0.440 145 E N 0.192 120.363 120.200 -0.049 0.000 2.106 145 E HA -0.190 4.160 4.350 0.000 0.000 0.192 145 E C 1.753 178.253 176.600 -0.166 0.000 0.984 145 E CA 0.840 57.155 56.400 -0.142 0.000 0.806 145 E CB -0.355 29.301 29.700 -0.073 0.000 0.750 145 E HN 0.358 nan 8.360 nan 0.000 0.458 146 F N 0.783 120.600 119.950 -0.221 0.000 2.095 146 F HA -0.242 4.285 4.527 0.000 0.000 0.298 146 F C 2.000 177.553 175.800 -0.412 0.000 1.104 146 F CA 1.405 59.209 58.000 -0.328 0.000 1.232 146 F CB -0.399 38.342 39.000 -0.431 0.000 0.987 146 F HN -0.099 nan 8.300 nan 0.000 0.475 147 F N 0.364 120.144 119.950 -0.283 0.000 2.163 147 F HA -0.033 4.495 4.527 0.001 0.000 0.297 147 F C 2.731 178.053 175.800 -0.797 0.000 1.094 147 F CA 1.589 59.375 58.000 -0.357 0.000 1.290 147 F CB -0.826 38.215 39.000 0.068 0.000 1.017 147 F HN -0.135 nan 8.300 nan 0.000 0.483 148 R N 0.790 120.612 120.500 -1.130 0.000 2.091 148 R HA -0.132 4.208 4.340 0.000 0.000 0.238 148 R C 1.838 177.743 176.300 -0.659 0.000 1.136 148 R CA 1.596 56.758 56.100 -1.564 0.000 0.959 148 R CB -0.124 29.535 30.300 -1.069 0.000 0.856 148 R HN 0.225 nan 8.270 nan 0.000 0.437 149 R N -0.183 120.043 120.500 -0.456 0.000 2.312 149 R HA 0.125 4.465 4.340 0.000 0.000 0.205 149 R C 0.660 176.796 176.300 -0.274 0.000 0.904 149 R CA -0.108 55.824 56.100 -0.281 0.000 1.052 149 R CB 0.450 30.622 30.300 -0.214 0.000 1.014 149 R HN -0.005 nan 8.270 nan 0.000 0.503 150 S N 1.145 116.610 115.700 -0.391 0.000 2.558 150 S HA -0.001 4.469 4.470 0.000 0.000 0.288 150 S C 0.813 175.335 174.600 -0.131 0.000 1.318 150 S CA 0.192 58.183 58.200 -0.349 0.000 1.056 150 S CB 0.631 63.565 63.200 -0.444 0.000 0.853 150 S HN 0.199 nan 8.310 nan 0.000 0.505 151 K N 2.972 123.315 120.400 -0.095 0.000 2.358 151 K HA 0.242 4.562 4.320 0.000 0.000 0.200 151 K C -0.201 176.377 176.600 -0.036 0.000 1.030 151 K CA -0.226 56.035 56.287 -0.043 0.000 1.097 151 K CB 0.267 32.743 32.500 -0.041 0.000 0.862 151 K HN 0.521 nan 8.250 nan 0.000 0.534 152 I N 1.287 121.829 120.570 -0.047 0.000 2.529 152 I HA 0.038 4.208 4.170 0.000 0.000 0.284 152 I C 1.660 177.719 176.117 -0.096 0.000 1.082 152 I CA 0.146 61.376 61.300 -0.116 0.000 1.406 152 I CB 0.842 38.684 38.000 -0.263 0.000 1.405 152 I HN 0.064 nan 8.210 nan 0.000 0.548 153 A N 6.522 129.278 122.820 -0.107 0.000 1.865 153 A HA -0.123 4.197 4.320 0.000 0.000 0.217 153 A C 2.189 179.754 177.584 -0.031 0.000 1.191 153 A CA 1.803 53.811 52.037 -0.048 0.000 0.623 153 A CB -0.750 18.220 19.000 -0.050 0.000 0.826 153 A HN 0.600 nan 8.150 nan 0.000 0.444 154 V N -0.822 119.004 119.914 -0.147 0.000 2.392 154 V HA -0.254 3.866 4.120 0.000 0.000 0.249 154 V C 2.361 178.556 176.094 0.169 0.000 1.059 154 V CA 2.114 64.368 62.300 -0.078 0.000 1.051 154 V CB -1.035 30.651 31.823 -0.228 0.000 0.658 154 V HN 0.544 nan 8.190 nan 0.000 0.455 155 F N 0.447 120.500 119.950 0.172 0.000 2.234 155 F HA -0.004 4.523 4.527 0.000 0.000 0.296 155 F C 2.213 178.232 175.800 0.365 0.000 1.089 155 F CA 1.046 59.225 58.000 0.297 0.000 1.343 155 F CB -1.090 37.922 39.000 0.020 0.000 1.040 155 F HN 0.271 nan 8.300 nan 0.000 0.498 156 D N 0.326 120.955 120.400 0.382 0.000 2.144 156 D HA -0.174 4.466 4.640 0.000 0.000 0.200 156 D C 2.246 178.776 176.300 0.382 0.000 0.978 156 D CA 1.218 55.435 54.000 0.361 0.000 0.833 156 D CB -0.027 40.899 40.800 0.209 0.000 0.961 156 D HN 0.150 nan 8.370 nan 0.000 0.470 157 K N -0.317 120.259 120.400 0.294 0.000 1.991 157 K HA -0.182 4.138 4.320 0.000 0.000 0.212 157 K C 2.207 179.006 176.600 0.331 0.000 1.049 157 K CA 1.404 57.839 56.287 0.247 0.000 0.932 157 K CB -0.166 32.441 32.500 0.179 0.000 0.717 157 K HN 0.176 nan 8.250 nan 0.000 0.441 158 M N -0.160 119.694 119.600 0.424 0.000 2.144 158 M HA -0.249 4.231 4.480 0.000 0.000 0.260 158 M C 2.105 178.691 176.300 0.476 0.000 1.067 158 M CA 1.863 57.468 55.300 0.508 0.000 1.095 158 M CB -0.513 32.405 32.600 0.529 0.000 1.365 158 M HN 0.477 nan 8.290 nan 0.000 0.406 159 W N 1.543 123.028 121.300 0.308 0.000 2.355 159 W HA -0.225 4.435 4.660 0.001 0.000 0.309 159 W C 2.261 178.879 176.519 0.165 0.000 1.206 159 W CA 1.970 59.459 57.345 0.240 0.000 1.284 159 W CB -0.356 29.279 29.460 0.292 0.000 1.145 159 W HN 0.370 nan 8.180 nan 0.000 0.502 160 T N -1.801 112.744 114.554 -0.016 0.000 2.867 160 T HA -0.327 4.024 4.350 0.000 0.000 0.268 160 T C 1.583 176.170 174.700 -0.188 0.000 1.057 160 T CA 1.521 63.502 62.100 -0.198 0.000 1.136 160 T CB -1.269 67.597 68.868 -0.003 0.000 0.874 160 T HN 0.399 nan 8.240 nan 0.000 0.466 161 Y N 2.075 122.291 120.300 -0.141 0.000 2.133 161 Y HA 0.053 4.603 4.550 0.000 0.000 0.287 161 Y C 2.425 178.134 175.900 -0.318 0.000 1.134 161 Y CA 1.173 59.163 58.100 -0.183 0.000 1.133 161 Y CB -0.483 37.902 38.460 -0.125 0.000 0.987 161 Y HN 0.085 nan 8.280 nan 0.000 0.502 162 M N 0.027 119.214 119.600 -0.689 0.000 2.117 162 M HA -0.203 4.277 4.480 0.000 0.000 0.262 162 M C 2.474 178.347 176.300 -0.713 0.000 1.065 162 M CA 2.015 56.797 55.300 -0.863 0.000 1.114 162 M CB -0.434 31.914 32.600 -0.419 0.000 1.361 162 M HN 0.228 nan 8.290 nan 0.000 0.408 163 R N 0.343 120.468 120.500 -0.626 0.000 2.115 163 R HA -0.114 4.226 4.340 0.000 0.000 0.230 163 R C 2.061 178.158 176.300 -0.338 0.000 1.111 163 R CA 1.814 57.607 56.100 -0.511 0.000 0.976 163 R CB 0.016 29.741 30.300 -0.958 0.000 0.870 163 R HN 0.443 nan 8.270 nan 0.000 0.445 164 S N -1.065 114.404 115.700 -0.386 0.000 2.524 164 S HA 0.310 4.780 4.470 0.000 0.000 0.215 164 S C 0.549 174.963 174.600 -0.310 0.000 0.986 164 S CA -0.142 57.893 58.200 -0.276 0.000 0.911 164 S CB 0.620 63.695 63.200 -0.208 0.000 0.805 164 S HN 0.314 nan 8.310 nan 0.000 0.501 165 A N 1.686 124.203 122.820 -0.506 0.000 2.498 165 A HA 0.488 4.808 4.320 0.000 0.000 0.239 165 A C 0.149 177.548 177.584 -0.310 0.000 1.068 165 A CA -0.040 51.688 52.037 -0.514 0.000 0.766 165 A CB 0.115 18.564 19.000 -0.918 0.000 1.003 165 A HN 0.593 nan 8.150 nan 0.000 0.497 166 E N 1.821 121.897 120.200 -0.207 0.000 2.290 166 E HA 0.424 4.775 4.350 0.000 0.000 0.274 166 E C -2.558 173.984 176.600 -0.096 0.000 0.889 166 E CA -1.558 54.762 56.400 -0.132 0.000 0.760 166 E CB 0.996 30.639 29.700 -0.094 0.000 1.206 166 E HN 0.629 nan 8.360 nan 0.000 0.419 167 P HA 0.011 nan 4.420 nan 0.000 0.271 167 P C -0.348 176.880 177.300 -0.120 0.000 1.244 167 P CA -0.432 62.618 63.100 -0.082 0.000 0.793 167 P CB 0.485 32.145 31.700 -0.067 0.000 0.984 168 S N -0.181 115.462 115.700 -0.095 0.000 2.552 168 S HA 0.038 4.508 4.470 0.000 0.000 0.289 168 S C 1.008 175.504 174.600 -0.174 0.000 1.304 168 S CA -0.312 57.821 58.200 -0.112 0.000 1.063 168 S CB -0.120 63.095 63.200 0.026 0.000 0.848 168 S HN 0.326 nan 8.310 nan 0.000 0.499 169 V N 3.406 123.099 119.914 -0.368 0.000 3.647 169 V HA 0.434 4.554 4.120 0.000 0.000 0.279 169 V C 0.121 176.112 176.094 -0.171 0.000 1.314 169 V CA -0.191 61.956 62.300 -0.254 0.000 1.125 169 V CB -1.159 30.454 31.823 -0.351 0.000 0.907 169 V HN 0.606 nan 8.190 nan 0.000 0.434 170 F N 1.605 121.602 119.950 0.078 0.000 2.371 170 F HA 0.709 5.236 4.527 0.000 0.000 0.329 170 F C 0.367 176.218 175.800 0.086 0.000 1.107 170 F CA -0.822 57.253 58.000 0.125 0.000 1.137 170 F CB 1.507 40.562 39.000 0.093 0.000 1.214 170 F HN 0.039 nan 8.300 nan 0.000 0.536 171 V N 0.086 120.197 119.914 0.328 0.000 3.074 171 V HA 0.652 4.772 4.120 0.000 0.000 0.314 171 V C 0.367 176.553 176.094 0.154 0.000 1.117 171 V CA -1.038 61.355 62.300 0.155 0.000 1.014 171 V CB 1.921 33.773 31.823 0.049 0.000 1.057 171 V HN 0.692 nan 8.190 nan 0.000 0.438 172 R N 1.430 121.983 120.500 0.088 0.000 2.100 172 R HA 0.216 4.556 4.340 0.000 0.000 0.220 172 R C 0.947 177.300 176.300 0.089 0.000 1.091 172 R CA 1.731 57.879 56.100 0.080 0.000 0.986 172 R CB -0.271 30.059 30.300 0.051 0.000 0.888 172 R HN 1.123 nan 8.270 nan 0.000 0.444 173 T N -5.192 109.408 114.554 0.077 0.000 2.883 173 T HA 0.290 4.640 4.350 0.000 0.000 0.296 173 T C 0.674 175.430 174.700 0.094 0.000 1.117 173 T CA -0.439 61.716 62.100 0.091 0.000 1.006 173 T CB 1.562 70.471 68.868 0.068 0.000 1.191 173 T HN -0.042 nan 8.240 nan 0.000 0.508 174 T N 1.104 115.741 114.554 0.139 0.000 2.788 174 T HA -0.008 4.342 4.350 0.000 0.000 0.268 174 T C 2.352 177.099 174.700 0.078 0.000 1.044 174 T CA 1.601 63.810 62.100 0.183 0.000 1.139 174 T CB -0.790 68.206 68.868 0.212 0.000 0.867 174 T HN 0.831 nan 8.240 nan 0.000 0.454 175 A N 1.482 124.340 122.820 0.064 0.000 1.902 175 A HA -0.152 4.168 4.320 0.000 0.000 0.217 175 A C 2.216 179.785 177.584 -0.025 0.000 1.181 175 A CA 1.960 54.019 52.037 0.036 0.000 0.623 175 A CB -0.623 18.404 19.000 0.045 0.000 0.818 175 A HN 0.656 nan 8.150 nan 0.000 0.443 176 E N -0.347 119.826 120.200 -0.046 0.000 2.077 176 E HA -0.102 4.248 4.350 0.000 0.000 0.193 176 E C 2.031 178.507 176.600 -0.206 0.000 0.989 176 E CA 1.195 57.539 56.400 -0.093 0.000 0.800 176 E CB -0.515 29.147 29.700 -0.063 0.000 0.746 176 E HN 0.463 nan 8.360 nan 0.000 0.452 177 G N 0.785 109.357 108.800 -0.380 0.000 2.433 177 G HA2 -0.252 3.708 3.960 0.000 0.000 0.216 177 G HA3 -0.252 3.708 3.960 0.000 0.000 0.216 177 G C 1.679 176.278 174.900 -0.503 0.000 1.186 177 G CA 1.113 45.669 45.100 -0.908 0.000 0.779 177 G HN 0.247 nan 8.290 nan 0.000 0.543 178 V N 1.664 121.429 119.914 -0.249 0.000 2.343 178 V HA -0.149 3.971 4.120 0.000 0.000 0.247 178 V C 3.344 179.442 176.094 0.007 0.000 1.051 178 V CA 2.078 64.381 62.300 0.005 0.000 1.036 178 V CB -0.938 30.935 31.823 0.082 0.000 0.654 178 V HN 0.491 nan 8.190 nan 0.000 0.451 179 A N -0.094 122.706 122.820 -0.033 0.000 1.902 179 A HA -0.264 4.056 4.320 0.000 0.000 0.217 179 A C 2.408 179.971 177.584 -0.036 0.000 1.181 179 A CA 2.082 54.105 52.037 -0.023 0.000 0.623 179 A CB -0.573 18.406 19.000 -0.034 0.000 0.818 179 A HN 0.492 nan 8.150 nan 0.000 0.443 180 R N -0.512 119.934 120.500 -0.090 0.000 2.096 180 R HA -0.080 4.261 4.340 0.000 0.000 0.235 180 R C 1.905 178.229 176.300 0.039 0.000 1.127 180 R CA 1.586 57.599 56.100 -0.144 0.000 0.968 180 R CB -0.343 29.701 30.300 -0.427 0.000 0.861 180 R HN 0.317 nan 8.270 nan 0.000 0.440 181 V N 1.172 121.197 119.914 0.185 0.000 2.295 181 V HA -0.230 3.890 4.120 0.000 0.000 0.246 181 V C 2.329 178.507 176.094 0.140 0.000 1.049 181 V CA 1.895 64.353 62.300 0.262 0.000 1.024 181 V CB -0.468 31.496 31.823 0.236 0.000 0.648 181 V HN 0.389 nan 8.190 nan 0.000 0.447 182 R N 0.225 120.779 120.500 0.089 0.000 2.148 182 R HA -0.093 4.247 4.340 0.000 0.000 0.227 182 R C 1.998 178.324 176.300 0.044 0.000 1.103 182 R CA 0.989 57.126 56.100 0.061 0.000 0.983 182 R CB -0.232 30.095 30.300 0.046 0.000 0.874 182 R HN 0.506 nan 8.270 nan 0.000 0.451 183 K N -0.217 120.201 120.400 0.031 0.000 2.367 183 K HA 0.149 4.469 4.320 0.000 0.000 0.194 183 K C 1.085 177.696 176.600 0.018 0.000 1.027 183 K CA 0.102 56.398 56.287 0.014 0.000 1.075 183 K CB 0.723 33.217 32.500 -0.009 0.000 0.845 183 K HN -0.091 nan 8.250 nan 0.000 0.529 184 S N 1.391 117.116 115.700 0.042 0.000 2.671 184 S HA 0.068 4.538 4.470 0.000 0.000 0.220 184 S C -0.305 174.334 174.600 0.065 0.000 0.951 184 S CA 0.044 58.277 58.200 0.055 0.000 0.932 184 S CB -0.195 63.067 63.200 0.103 0.000 0.777 184 S HN 0.223 nan 8.310 nan 0.000 0.508 185 K N 0.944 121.376 120.400 0.053 0.000 3.311 185 K HA -0.227 4.093 4.320 0.000 0.000 0.270 185 K C 0.871 177.505 176.600 0.056 0.000 0.927 185 K CA 0.279 56.595 56.287 0.047 0.000 0.706 185 K CB -2.193 30.327 32.500 0.034 0.000 1.418 185 K HN 0.580 nan 8.250 nan 0.000 0.459 186 G N -0.134 108.708 108.800 0.071 0.000 2.148 186 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 186 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 186 G C 0.524 175.474 174.900 0.083 0.000 0.981 186 G CA 0.605 45.747 45.100 0.070 0.000 0.670 186 G HN 0.305 nan 8.290 nan 0.000 0.528 187 K N -0.973 119.493 120.400 0.110 0.000 2.373 187 K HA 0.326 4.646 4.320 0.000 0.000 0.202 187 K C -0.233 176.498 176.600 0.217 0.000 1.025 187 K CA -0.286 56.078 56.287 0.127 0.000 1.115 187 K CB 0.598 33.159 32.500 0.101 0.000 0.858 187 K HN 0.560 nan 8.250 nan 0.000 0.525 188 Y N 0.322 120.664 120.300 0.071 0.000 2.433 188 Y HA 0.507 5.057 4.550 0.000 0.000 0.337 188 Y C -1.550 174.427 175.900 0.129 0.000 1.026 188 Y CA -1.352 56.807 58.100 0.099 0.000 1.037 188 Y CB 1.618 40.120 38.460 0.070 0.000 1.245 188 Y HN -0.003 nan 8.280 nan 0.000 0.443 189 A N 4.985 127.533 122.820 -0.452 0.000 2.337 189 A HA 0.668 4.988 4.320 0.000 0.000 0.329 189 A C -2.409 174.884 177.584 -0.484 0.000 1.146 189 A CA -0.554 51.312 52.037 -0.286 0.000 0.800 189 A CB 0.830 19.751 19.000 -0.132 0.000 1.220 189 A HN 0.697 nan 8.150 nan 0.000 0.472 190 Y N 2.896 123.032 120.300 -0.274 0.000 2.350 190 Y HA 0.537 5.088 4.550 0.000 0.000 0.338 190 Y C -1.151 174.750 175.900 0.002 0.000 0.961 190 Y CA -1.521 56.509 58.100 -0.118 0.000 1.100 190 Y CB 1.390 39.910 38.460 0.100 0.000 1.179 190 Y HN 0.482 nan 8.280 nan 0.000 0.454 191 L N 8.410 129.395 121.223 -0.397 0.000 2.260 191 L HA 0.497 4.837 4.340 0.000 0.000 0.289 191 L C -0.313 176.197 176.870 -0.599 0.000 1.057 191 L CA -0.417 54.230 54.840 -0.322 0.000 0.811 191 L CB 0.239 42.266 42.059 -0.053 0.000 1.184 191 L HN 0.795 nan 8.230 nan 0.000 0.429 192 L N 0.323 121.299 121.223 -0.412 0.000 2.630 192 L HA 0.615 4.955 4.340 0.000 0.000 0.258 192 L C -0.334 176.462 176.870 -0.124 0.000 1.072 192 L CA -1.094 53.559 54.840 -0.310 0.000 0.885 192 L CB 1.992 43.869 42.059 -0.304 0.000 1.502 192 L HN 0.362 nan 8.230 nan 0.000 0.406 193 E N 0.913 121.081 120.200 -0.053 0.000 2.465 193 E HA 0.010 4.361 4.350 0.000 0.000 0.260 193 E C 0.907 177.514 176.600 0.012 0.000 0.980 193 E CA 0.550 56.931 56.400 -0.031 0.000 0.927 193 E CB 1.141 30.859 29.700 0.030 0.000 0.934 193 E HN 0.758 nan 8.360 nan 0.000 0.459 194 S N 2.164 117.844 115.700 -0.034 0.000 2.387 194 S HA -0.268 4.202 4.470 0.000 0.000 0.230 194 S C 2.016 176.671 174.600 0.091 0.000 1.035 194 S CA 1.892 60.093 58.200 0.001 0.000 1.014 194 S CB -0.832 62.331 63.200 -0.062 0.000 0.836 194 S HN 0.734 nan 8.310 nan 0.000 0.466 195 T N -0.191 114.428 114.554 0.108 0.000 2.720 195 T HA -0.141 4.210 4.350 0.000 0.000 0.268 195 T C 1.706 176.711 174.700 0.508 0.000 1.037 195 T CA 1.621 63.887 62.100 0.275 0.000 1.144 195 T CB -0.596 68.488 68.868 0.360 0.000 0.864 195 T HN 0.370 nan 8.240 nan 0.000 0.444 196 M N 2.066 121.892 119.600 0.376 0.000 2.156 196 M HA 0.129 4.610 4.480 0.000 0.000 0.264 196 M C 2.006 178.499 176.300 0.322 0.000 1.067 196 M CA 1.400 56.915 55.300 0.360 0.000 1.131 196 M CB -1.131 31.635 32.600 0.277 0.000 1.368 196 M HN 0.413 nan 8.290 nan 0.000 0.416 197 N N -0.482 118.362 118.700 0.241 0.000 2.069 197 N HA -0.219 4.521 4.740 0.000 0.000 0.191 197 N C 1.561 177.202 175.510 0.218 0.000 1.031 197 N CA 1.671 54.837 53.050 0.193 0.000 0.852 197 N CB -0.026 38.534 38.487 0.121 0.000 1.018 197 N HN 0.521 nan 8.380 nan 0.000 0.423 198 E N -0.754 119.611 120.200 0.274 0.000 2.106 198 E HA -0.215 4.136 4.350 0.000 0.000 0.192 198 E C 1.576 178.407 176.600 0.385 0.000 0.984 198 E CA 0.911 57.508 56.400 0.328 0.000 0.806 198 E CB -0.114 29.790 29.700 0.340 0.000 0.750 198 E HN 0.456 nan 8.360 nan 0.000 0.458 199 Y N 1.140 121.613 120.300 0.289 0.000 2.133 199 Y HA -0.178 4.372 4.550 0.000 0.000 0.287 199 Y C 1.902 177.793 175.900 -0.014 0.000 1.134 199 Y CA 1.440 59.519 58.100 -0.036 0.000 1.133 199 Y CB -0.227 38.073 38.460 -0.267 0.000 0.987 199 Y HN -0.053 nan 8.280 nan 0.000 0.502 200 I N 0.387 120.979 120.570 0.036 0.000 2.264 200 I HA -0.313 3.857 4.170 0.000 0.000 0.248 200 I C 2.403 178.490 176.117 -0.049 0.000 1.111 200 I CA 1.935 63.210 61.300 -0.043 0.000 1.382 200 I CB -0.501 37.560 38.000 0.102 0.000 1.060 200 I HN 0.350 nan 8.210 nan 0.000 0.418 201 E N 0.675 120.892 120.200 0.029 0.000 2.265 201 E HA -0.226 4.125 4.350 0.000 0.000 0.196 201 E C 1.571 178.180 176.600 0.015 0.000 0.996 201 E CA 0.874 57.303 56.400 0.048 0.000 0.832 201 E CB 0.234 29.997 29.700 0.106 0.000 0.756 201 E HN 0.447 nan 8.360 nan 0.000 0.491 202 Q N 0.263 120.031 119.800 -0.054 0.000 2.247 202 Q HA 0.119 4.459 4.340 0.000 0.000 0.204 202 Q C -0.321 175.576 176.000 -0.171 0.000 0.872 202 Q CA 0.154 55.914 55.803 -0.072 0.000 0.951 202 Q CB 0.754 29.456 28.738 -0.059 0.000 1.099 202 Q HN 0.064 nan 8.270 nan 0.000 0.501 203 R N 0.562 120.938 120.500 -0.206 0.000 2.778 203 R HA 0.451 4.791 4.340 0.000 0.000 0.277 203 R C 0.088 176.334 176.300 -0.090 0.000 0.977 203 R CA -0.667 55.314 56.100 -0.199 0.000 0.950 203 R CB 1.257 31.378 30.300 -0.300 0.000 1.165 203 R HN -0.078 nan 8.270 nan 0.000 0.474 204 K N 2.319 122.682 120.400 -0.061 0.000 2.319 204 K HA 0.124 4.445 4.320 0.000 0.000 0.265 204 K C -1.341 175.248 176.600 -0.017 0.000 1.000 204 K CA -1.169 55.102 56.287 -0.027 0.000 0.943 204 K CB 0.469 32.960 32.500 -0.015 0.000 0.950 204 K HN 0.347 nan 8.250 nan 0.000 0.485 205 P HA 0.045 nan 4.420 nan 0.000 0.258 205 P C -0.704 176.599 177.300 0.005 0.000 1.403 205 P CA 0.017 63.119 63.100 0.003 0.000 0.826 205 P CB -0.530 31.175 31.700 0.009 0.000 1.414 206 c N 1.259 119.858 118.600 -0.001 0.000 3.899 206 c HA -0.124 4.446 4.570 0.000 0.000 0.297 206 c C 1.071 175.172 174.090 0.018 0.000 1.371 206 c CA 0.953 57.285 56.329 0.006 0.000 2.088 206 c CB -3.060 39.454 42.510 0.006 0.000 1.346 206 c HN 0.530 nan 8.230 nan 0.000 0.658 207 D N -0.714 119.700 120.400 0.024 0.000 2.433 207 D HA 0.177 4.818 4.640 0.000 0.000 0.211 207 D C 0.612 176.938 176.300 0.043 0.000 1.114 207 D CA 0.731 54.750 54.000 0.031 0.000 0.837 207 D CB 0.023 40.842 40.800 0.031 0.000 0.984 207 D HN 0.697 nan 8.370 nan 0.000 0.505 208 T N -2.571 112.012 114.554 0.047 0.000 2.942 208 T HA 0.700 5.051 4.350 0.000 0.000 0.289 208 T C -0.308 174.428 174.700 0.060 0.000 1.044 208 T CA -0.992 61.145 62.100 0.062 0.000 1.023 208 T CB 2.410 71.327 68.868 0.081 0.000 1.123 208 T HN 0.100 nan 8.240 nan 0.000 0.512 209 M N 1.435 121.073 119.600 0.064 0.000 2.421 209 M HA 0.474 4.955 4.480 0.000 0.000 0.287 209 M C -1.510 174.826 176.300 0.060 0.000 1.183 209 M CA -0.737 54.598 55.300 0.059 0.000 0.916 209 M CB 2.298 34.925 32.600 0.045 0.000 1.701 209 M HN 0.878 nan 8.290 nan 0.000 0.470 210 K N 4.127 124.565 120.400 0.064 0.000 2.234 210 K HA 0.630 4.950 4.320 0.000 0.000 0.282 210 K C -1.362 175.258 176.600 0.034 0.000 1.039 210 K CA -0.576 55.744 56.287 0.055 0.000 0.928 210 K CB 0.981 33.522 32.500 0.069 0.000 1.039 210 K HN 0.578 nan 8.250 nan 0.000 0.470 211 V N 0.484 120.409 119.914 0.019 0.000 2.823 211 V HA 0.870 4.991 4.120 0.000 0.000 0.312 211 V C 0.126 176.221 176.094 0.002 0.000 1.072 211 V CA 0.064 62.369 62.300 0.009 0.000 0.937 211 V CB 0.754 32.579 31.823 0.003 0.000 1.013 211 V HN 1.119 nan 8.190 nan 0.000 0.430 212 G N 1.948 110.749 108.800 0.002 0.000 2.855 212 G HA2 0.336 4.296 3.960 0.000 0.000 0.352 212 G HA3 0.336 4.296 3.960 0.000 0.000 0.352 212 G C 0.221 175.120 174.900 -0.001 0.000 1.415 212 G CA -0.014 45.088 45.100 0.003 0.000 0.871 212 G HN 2.120 nan 8.290 nan 0.000 0.543 213 G N -0.468 108.333 108.800 0.000 0.000 2.557 213 G HA2 0.544 4.504 3.960 0.000 0.000 0.292 213 G HA3 0.544 4.504 3.960 0.000 0.000 0.292 213 G C 0.159 175.041 174.900 -0.029 0.000 1.237 213 G CA -0.187 44.905 45.100 -0.013 0.000 0.978 213 G HN 0.857 nan 8.290 nan 0.000 0.498 214 N N -0.588 118.076 118.700 -0.060 0.000 2.482 214 N HA 0.111 4.851 4.740 0.000 0.000 0.260 214 N C 1.355 176.792 175.510 -0.122 0.000 1.236 214 N CA -0.346 52.637 53.050 -0.112 0.000 0.938 214 N CB 1.542 39.943 38.487 -0.143 0.000 1.128 214 N HN 0.296 nan 8.380 nan 0.000 0.448 215 L N -0.411 120.668 121.223 -0.240 0.000 2.446 215 L HA 0.083 4.424 4.340 0.000 0.000 0.219 215 L C 0.408 177.042 176.870 -0.393 0.000 1.116 215 L CA 0.559 55.216 54.840 -0.306 0.000 0.844 215 L CB -0.254 41.421 42.059 -0.641 0.000 0.970 215 L HN 0.622 nan 8.230 nan 0.000 0.457 216 D N -2.203 117.921 120.400 -0.460 0.000 2.759 216 D HA 0.314 4.954 4.640 0.000 0.000 0.321 216 D C -0.991 175.142 176.300 -0.278 0.000 1.267 216 D CA -0.479 53.292 54.000 -0.381 0.000 0.933 216 D CB 1.668 42.074 40.800 -0.658 0.000 1.431 216 D HN -0.283 nan 8.370 nan 0.000 0.504 217 S N -1.025 114.544 115.700 -0.217 0.000 2.547 217 S HA 0.743 5.213 4.470 0.000 0.000 0.281 217 S C -0.723 173.754 174.600 -0.205 0.000 1.118 217 S CA -0.907 57.173 58.200 -0.200 0.000 0.947 217 S CB 1.842 64.953 63.200 -0.149 0.000 1.053 217 S HN 0.712 nan 8.310 nan 0.000 0.482 218 K N 0.322 120.578 120.400 -0.241 0.000 2.614 218 K HA 0.815 5.135 4.320 0.000 0.000 0.293 218 K C -0.739 175.663 176.600 -0.330 0.000 1.045 218 K CA -1.224 54.911 56.287 -0.252 0.000 0.880 218 K CB 1.026 33.381 32.500 -0.241 0.000 1.552 218 K HN 0.714 nan 8.250 nan 0.000 0.404 219 G N -0.240 108.348 108.800 -0.352 0.000 2.695 219 G HA2 0.575 4.535 3.960 0.000 0.000 0.290 219 G HA3 0.575 4.535 3.960 0.000 0.000 0.290 219 G C -2.008 172.638 174.900 -0.425 0.000 1.410 219 G CA -0.645 44.179 45.100 -0.460 0.000 0.844 219 G HN 0.296 nan 8.290 nan 0.000 0.478 220 Y N -0.349 119.623 120.300 -0.548 0.000 2.334 220 Y HA 0.705 5.255 4.550 0.000 0.000 0.328 220 Y C 0.870 176.393 175.900 -0.628 0.000 1.130 220 Y CA -1.069 56.649 58.100 -0.637 0.000 1.163 220 Y CB 2.000 39.905 38.460 -0.924 0.000 1.207 220 Y HN 0.718 nan 8.280 nan 0.000 0.471 221 G N 2.464 111.289 108.800 0.042 0.000 2.574 221 G HA2 0.590 4.550 3.960 0.000 0.000 0.299 221 G HA3 0.590 4.550 3.960 0.000 0.000 0.299 221 G C -1.328 173.982 174.900 0.685 0.000 1.298 221 G CA -0.861 44.464 45.100 0.373 0.000 0.952 221 G HN 0.382 nan 8.290 nan 0.000 0.477 222 I N 1.210 122.115 120.570 0.559 0.000 2.496 222 I HA 0.435 4.605 4.170 0.000 0.000 0.285 222 I C 0.790 177.012 176.117 0.175 0.000 1.080 222 I CA -0.425 61.056 61.300 0.301 0.000 1.404 222 I CB 0.864 38.952 38.000 0.148 0.000 1.403 222 I HN 0.524 nan 8.210 nan 0.000 0.539 223 A N 5.589 128.403 122.820 -0.011 0.000 2.340 223 A HA 0.890 5.210 4.320 0.000 0.000 0.331 223 A C -0.016 177.426 177.584 -0.237 0.000 1.140 223 A CA -0.357 51.498 52.037 -0.304 0.000 0.801 223 A CB 1.403 20.058 19.000 -0.576 0.000 1.234 223 A HN 0.790 nan 8.150 nan 0.000 0.469 224 T N -0.883 113.505 114.554 -0.276 0.000 2.864 224 T HA 0.738 5.088 4.350 0.000 0.000 0.299 224 T C -3.233 171.325 174.700 -0.237 0.000 1.166 224 T CA -1.973 60.000 62.100 -0.211 0.000 1.007 224 T CB 1.362 70.139 68.868 -0.151 0.000 1.219 224 T HN 0.300 nan 8.240 nan 0.000 0.506 225 P HA 0.217 nan 4.420 nan 0.000 0.269 225 P C -0.399 176.798 177.300 -0.172 0.000 1.209 225 P CA -0.458 62.525 63.100 -0.196 0.000 0.776 225 P CB 0.371 31.979 31.700 -0.153 0.000 0.876 226 K N 1.960 122.254 120.400 -0.177 0.000 2.484 226 K HA 0.181 4.501 4.320 0.000 0.000 0.280 226 K C 1.256 177.797 176.600 -0.098 0.000 1.013 226 K CA 1.214 57.419 56.287 -0.136 0.000 1.029 226 K CB -0.676 31.746 32.500 -0.130 0.000 0.902 226 K HN 0.774 nan 8.250 nan 0.000 0.481 227 G N 2.029 110.782 108.800 -0.078 0.000 2.184 227 G HA2 -0.318 3.642 3.960 0.000 0.000 0.264 227 G HA3 -0.318 3.642 3.960 0.000 0.000 0.264 227 G C 0.178 175.043 174.900 -0.059 0.000 0.975 227 G CA 0.503 45.568 45.100 -0.058 0.000 0.642 227 G HN 0.721 nan 8.290 nan 0.000 0.536 228 S N 0.294 115.949 115.700 -0.076 0.000 2.566 228 S HA 0.426 4.896 4.470 0.000 0.000 0.280 228 S C 2.053 176.617 174.600 -0.060 0.000 1.343 228 S CA 0.985 59.139 58.200 -0.076 0.000 1.036 228 S CB 0.830 63.970 63.200 -0.100 0.000 0.866 228 S HN 1.507 nan 8.310 nan 0.000 0.526 229 S N 4.554 120.221 115.700 -0.056 0.000 2.406 229 S HA -0.029 4.441 4.470 0.000 0.000 0.228 229 S C 1.876 176.453 174.600 -0.038 0.000 1.020 229 S CA 0.727 58.903 58.200 -0.040 0.000 0.965 229 S CB -0.654 62.525 63.200 -0.035 0.000 0.798 229 S HN 0.718 nan 8.310 nan 0.000 0.488 230 L N 1.666 122.851 121.223 -0.063 0.000 2.265 230 L HA 0.004 4.344 4.340 0.000 0.000 0.215 230 L C 2.866 179.717 176.870 -0.031 0.000 1.117 230 L CA 0.802 55.606 54.840 -0.061 0.000 0.782 230 L CB -1.322 40.655 42.059 -0.136 0.000 0.914 230 L HN 0.535 nan 8.230 nan 0.000 0.441 231 G N 0.608 109.384 108.800 -0.041 0.000 2.631 231 G HA2 -0.425 3.536 3.960 0.000 0.000 0.219 231 G HA3 -0.425 3.536 3.960 0.000 0.000 0.219 231 G C 1.377 176.278 174.900 0.003 0.000 1.214 231 G CA 1.260 46.344 45.100 -0.026 0.000 0.785 231 G HN 0.469 nan 8.290 nan 0.000 0.596 232 N N 1.379 120.081 118.700 0.005 0.000 2.036 232 N HA -0.156 4.584 4.740 0.000 0.000 0.195 232 N C 2.542 178.069 175.510 0.029 0.000 1.037 232 N CA 1.887 54.947 53.050 0.017 0.000 0.855 232 N CB -0.317 38.177 38.487 0.013 0.000 1.033 232 N HN 0.284 nan 8.380 nan 0.000 0.423 233 A N 1.029 123.870 122.820 0.036 0.000 1.883 233 A HA -0.079 4.241 4.320 0.000 0.000 0.217 233 A C 2.585 180.208 177.584 0.064 0.000 1.186 233 A CA 1.670 53.740 52.037 0.056 0.000 0.624 233 A CB -0.942 18.104 19.000 0.078 0.000 0.822 233 A HN 0.226 nan 8.150 nan 0.000 0.444 234 V N 0.872 120.825 119.914 0.065 0.000 2.332 234 V HA -0.289 3.831 4.120 0.000 0.000 0.248 234 V C 2.443 178.567 176.094 0.051 0.000 1.055 234 V CA 2.411 64.751 62.300 0.066 0.000 1.038 234 V CB -1.191 30.664 31.823 0.053 0.000 0.651 234 V HN 0.785 nan 8.190 nan 0.000 0.450 235 N N 0.300 119.030 118.700 0.050 0.000 2.120 235 N HA -0.149 4.592 4.740 0.000 0.000 0.188 235 N C 1.665 177.201 175.510 0.042 0.000 1.024 235 N CA 1.608 54.691 53.050 0.055 0.000 0.852 235 N CB -0.292 38.225 38.487 0.050 0.000 1.003 235 N HN 0.456 nan 8.380 nan 0.000 0.424 236 L N -0.429 120.816 121.223 0.036 0.000 2.141 236 L HA -0.048 4.292 4.340 0.000 0.000 0.209 236 L C 2.410 179.289 176.870 0.015 0.000 1.094 236 L CA 1.076 55.934 54.840 0.029 0.000 0.763 236 L CB -0.601 41.478 42.059 0.033 0.000 0.908 236 L HN 0.259 nan 8.230 nan 0.000 0.437 237 A N -0.255 122.571 122.820 0.009 0.000 1.898 237 A HA -0.112 4.208 4.320 0.000 0.000 0.216 237 A C 2.341 179.878 177.584 -0.078 0.000 1.181 237 A CA 1.418 53.426 52.037 -0.048 0.000 0.620 237 A CB -0.683 18.297 19.000 -0.035 0.000 0.819 237 A HN 0.167 nan 8.150 nan 0.000 0.442 238 V N 0.346 120.250 119.914 -0.016 0.000 2.295 238 V HA -0.276 3.845 4.120 0.000 0.000 0.246 238 V C 2.579 178.684 176.094 0.019 0.000 1.049 238 V CA 2.017 64.328 62.300 0.017 0.000 1.024 238 V CB -0.815 31.065 31.823 0.094 0.000 0.648 238 V HN 0.574 nan 8.190 nan 0.000 0.447 239 L N -0.257 120.979 121.223 0.021 0.000 2.046 239 L HA -0.229 4.111 4.340 0.000 0.000 0.208 239 L C 2.607 179.476 176.870 -0.001 0.000 1.077 239 L CA 2.017 56.868 54.840 0.018 0.000 0.747 239 L CB -0.662 41.409 42.059 0.020 0.000 0.896 239 L HN 0.325 nan 8.230 nan 0.000 0.432 240 K N 0.658 121.044 120.400 -0.023 0.000 2.057 240 K HA -0.159 4.161 4.320 0.000 0.000 0.207 240 K C 2.158 178.718 176.600 -0.066 0.000 1.049 240 K CA 1.175 57.441 56.287 -0.035 0.000 0.931 240 K CB -0.032 32.445 32.500 -0.038 0.000 0.714 240 K HN 0.239 nan 8.250 nan 0.000 0.440 241 L N 0.931 122.082 121.223 -0.121 0.000 2.093 241 L HA -0.184 4.156 4.340 0.000 0.000 0.208 241 L C 2.316 179.169 176.870 -0.028 0.000 1.085 241 L CA 1.083 55.852 54.840 -0.117 0.000 0.755 241 L CB -0.536 41.430 42.059 -0.155 0.000 0.904 241 L HN 0.315 nan 8.230 nan 0.000 0.435 242 N N 0.488 119.190 118.700 0.003 0.000 2.106 242 N HA -0.192 4.548 4.740 0.000 0.000 0.188 242 N C 1.730 177.252 175.510 0.020 0.000 1.029 242 N CA 1.382 54.451 53.050 0.032 0.000 0.848 242 N CB 0.052 38.567 38.487 0.046 0.000 1.007 242 N HN 0.240 nan 8.380 nan 0.000 0.423 243 E N -0.287 119.920 120.200 0.012 0.000 2.204 243 E HA -0.156 4.194 4.350 0.000 0.000 0.195 243 E C 1.520 178.129 176.600 0.014 0.000 0.990 243 E CA 0.780 57.187 56.400 0.012 0.000 0.821 243 E CB -0.034 29.673 29.700 0.011 0.000 0.750 243 E HN 0.551 nan 8.360 nan 0.000 0.477 244 Q N -0.967 118.840 119.800 0.011 0.000 2.444 244 Q HA 0.043 4.383 4.340 0.000 0.000 0.206 244 Q C 1.033 177.046 176.000 0.022 0.000 0.948 244 Q CA 0.428 56.242 55.803 0.018 0.000 0.946 244 Q CB 0.749 29.499 28.738 0.020 0.000 1.027 244 Q HN 0.410 nan 8.270 nan 0.000 0.513 245 G N 0.904 109.718 108.800 0.023 0.000 2.159 245 G HA2 -0.282 3.679 3.960 0.000 0.000 0.256 245 G HA3 -0.282 3.679 3.960 0.000 0.000 0.256 245 G C 0.593 175.518 174.900 0.041 0.000 0.977 245 G CA 0.327 45.447 45.100 0.033 0.000 0.652 245 G HN 0.398 nan 8.290 nan 0.000 0.531 246 L N 0.381 121.621 121.223 0.029 0.000 2.093 246 L HA 0.117 4.457 4.340 0.000 0.000 0.208 246 L C 2.730 179.627 176.870 0.045 0.000 1.085 246 L CA 2.410 57.265 54.840 0.024 0.000 0.755 246 L CB -0.779 41.274 42.059 -0.011 0.000 0.904 246 L HN 0.490 nan 8.230 nan 0.000 0.435 247 L N -0.380 120.886 121.223 0.071 0.000 2.017 247 L HA -0.227 4.113 4.340 0.000 0.000 0.208 247 L C 2.319 179.319 176.870 0.217 0.000 1.073 247 L CA 1.424 56.360 54.840 0.160 0.000 0.745 247 L CB -0.780 41.401 42.059 0.203 0.000 0.894 247 L HN 0.241 nan 8.230 nan 0.000 0.432 248 D N 0.058 120.545 120.400 0.145 0.000 2.178 248 D HA -0.176 4.464 4.640 0.000 0.000 0.202 248 D C 2.089 178.483 176.300 0.157 0.000 0.974 248 D CA 0.984 55.066 54.000 0.136 0.000 0.841 248 D CB 0.019 40.869 40.800 0.083 0.000 0.953 248 D HN 0.268 nan 8.370 nan 0.000 0.478 249 K N 0.777 121.253 120.400 0.126 0.000 2.026 249 K HA -0.089 4.231 4.320 0.000 0.000 0.208 249 K C 2.255 178.955 176.600 0.167 0.000 1.048 249 K CA 0.711 57.067 56.287 0.116 0.000 0.929 249 K CB -0.095 32.448 32.500 0.073 0.000 0.713 249 K HN 0.088 nan 8.250 nan 0.000 0.439 250 L N 0.746 122.085 121.223 0.193 0.000 2.093 250 L HA -0.167 4.173 4.340 0.000 0.000 0.208 250 L C 2.571 179.816 176.870 0.625 0.000 1.085 250 L CA 1.060 56.082 54.840 0.303 0.000 0.755 250 L CB -0.414 41.626 42.059 -0.033 0.000 0.904 250 L HN 0.173 nan 8.230 nan 0.000 0.435 251 K N 0.762 121.511 120.400 0.582 0.000 2.002 251 K HA -0.155 4.165 4.320 0.000 0.000 0.209 251 K C 1.902 178.771 176.600 0.447 0.000 1.048 251 K CA 1.556 58.111 56.287 0.447 0.000 0.930 251 K CB -0.199 32.371 32.500 0.116 0.000 0.714 251 K HN 0.170 nan 8.250 nan 0.000 0.438 252 N N 0.816 119.733 118.700 0.362 0.000 2.166 252 N HA -0.180 4.560 4.740 0.000 0.000 0.186 252 N C 1.598 177.292 175.510 0.306 0.000 1.019 252 N CA 1.151 54.444 53.050 0.405 0.000 0.856 252 N CB -0.172 38.477 38.487 0.270 0.000 0.993 252 N HN 0.333 nan 8.380 nan 0.000 0.426 253 K N 0.203 120.726 120.400 0.205 0.000 1.991 253 K HA -0.153 4.168 4.320 0.000 0.000 0.212 253 K C 1.711 178.256 176.600 -0.091 0.000 1.049 253 K CA 1.434 57.707 56.287 -0.025 0.000 0.932 253 K CB -0.208 32.184 32.500 -0.180 0.000 0.717 253 K HN 0.151 nan 8.250 nan 0.000 0.441 254 W N -0.781 120.687 121.300 0.279 0.000 2.678 254 W HA -0.007 4.653 4.660 0.000 0.000 0.256 254 W C 1.951 178.516 176.519 0.077 0.000 1.280 254 W CA -0.315 57.135 57.345 0.174 0.000 1.345 254 W CB 0.040 29.591 29.460 0.152 0.000 1.118 254 W HN 0.270 nan 8.180 nan 0.000 0.629 255 W N -2.320 119.018 121.300 0.064 0.000 2.644 255 W HA -0.023 4.638 4.660 0.000 0.000 0.279 255 W C 1.390 177.626 176.519 -0.471 0.000 1.164 255 W CA 0.817 58.011 57.345 -0.251 0.000 1.457 255 W CB -0.555 28.497 29.460 -0.681 0.000 1.087 255 W HN -0.075 nan 8.180 nan 0.000 0.573 256 Y N 0.158 120.661 120.300 0.338 0.000 2.506 256 Y HA 0.015 4.565 4.550 0.000 0.000 0.287 256 Y C 2.120 178.074 175.900 0.090 0.000 1.147 256 Y CA 0.370 58.577 58.100 0.178 0.000 1.241 256 Y CB -1.073 37.480 38.460 0.155 0.000 1.279 256 Y HN -0.262 nan 8.280 nan 0.000 0.527 257 D N 0.881 121.399 120.400 0.197 0.000 2.144 257 D HA -0.124 4.516 4.640 0.000 0.000 0.199 257 D C 0.880 177.191 176.300 0.018 0.000 0.984 257 D CA 1.360 55.406 54.000 0.078 0.000 0.834 257 D CB -0.227 40.583 40.800 0.015 0.000 0.955 257 D HN 0.319 nan 8.370 nan 0.000 0.465 258 K N 0.873 121.268 120.400 -0.008 0.000 2.596 258 K HA 0.248 4.568 4.320 0.000 0.000 0.211 258 K C 0.907 177.510 176.600 0.005 0.000 1.046 258 K CA -0.372 55.898 56.287 -0.030 0.000 1.202 258 K CB 0.827 33.279 32.500 -0.081 0.000 0.925 258 K HN -0.016 nan 8.250 nan 0.000 0.486 259 G N 0.841 109.656 108.800 0.024 0.000 2.653 259 G HA2 0.019 3.980 3.960 0.000 0.000 0.265 259 G HA3 0.019 3.980 3.960 0.000 0.000 0.265 259 G C 0.155 175.050 174.900 -0.009 0.000 1.237 259 G CA -0.279 44.822 45.100 0.001 0.000 0.946 259 G HN 0.275 nan 8.290 nan 0.000 0.522 260 E N -1.666 118.518 120.200 -0.026 0.000 2.639 260 E HA 0.134 4.484 4.350 0.000 0.000 0.225 260 E C 0.035 176.631 176.600 -0.006 0.000 0.921 260 E CA -0.282 56.106 56.400 -0.019 0.000 1.184 260 E CB 0.810 30.488 29.700 -0.037 0.000 1.160 260 E HN 0.344 nan 8.360 nan 0.000 0.547 261 c N 0.000 118.602 118.600 0.003 0.000 2.653 261 c HA 0.000 4.570 4.570 0.000 0.000 0.325 261 c CA 0.000 56.337 56.329 0.014 0.000 1.963 261 c CB 0.000 42.519 42.510 0.015 0.000 2.134 261 c HN 0.000 nan 8.230 nan 0.000 0.568