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 3bf8_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKLNIRAQTA QNQHNNSPIV LVHGLFGSLD NLGVLARDLV NDHNIIQVDV DATA SEQUENCE RNHGLSPREP VMNYPAMAQD LVDTLDAQQI DKATFIGHSM GGKAVMALTA DATA SEQUENCE LAPDRIDKLV AIDIAPVDYH VRRHDEIFAA INAVSESDAQ TRQQAAAIMR DATA SEQUENCE QHLNEEGVIQ FLLKSFVDGE WRFNVPVLWD QYPHIVGWEK IPAWDHPALF DATA SEQUENCE IPGGNSPYVS EQYRDDLLAQ FPQARAHVIA GAGHWVHAEK PDAVLRAIRR DATA SEQUENCE YLNDH 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 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.313 55.300 0.022 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 1.385 121.805 120.400 0.033 0.000 2.350 2 K HA 0.650 4.969 4.320 -0.001 0.000 0.279 2 K C -0.612 176.017 176.600 0.048 0.000 1.027 2 K CA -0.140 56.171 56.287 0.039 0.000 0.969 2 K CB 0.462 32.982 32.500 0.035 0.000 0.954 2 K HN 0.494 nan 8.250 nan 0.000 0.474 3 L N 1.815 123.071 121.223 0.055 0.000 2.358 3 L HA 0.261 4.600 4.340 -0.001 0.000 0.268 3 L C 0.640 177.551 176.870 0.068 0.000 1.032 3 L CA -0.922 53.959 54.840 0.068 0.000 0.805 3 L CB 0.964 43.069 42.059 0.076 0.000 1.253 3 L HN 0.691 nan 8.230 nan 0.000 0.452 4 N N 2.465 121.213 118.700 0.081 0.000 2.497 4 N HA 0.253 4.992 4.740 -0.001 0.000 0.268 4 N C -1.060 174.498 175.510 0.079 0.000 1.171 4 N CA -0.334 52.761 53.050 0.075 0.000 0.948 4 N CB 0.819 39.356 38.487 0.083 0.000 1.069 4 N HN 0.464 nan 8.380 nan 0.000 0.460 5 I N -0.135 120.472 120.570 0.062 0.000 3.174 5 I HA 0.603 4.772 4.170 -0.001 0.000 0.313 5 I C -1.312 174.833 176.117 0.048 0.000 1.155 5 I CA -1.248 60.087 61.300 0.059 0.000 0.977 5 I CB 1.796 39.825 38.000 0.047 0.000 1.248 5 I HN 0.534 nan 8.210 nan 0.000 0.453 6 R N 2.718 123.245 120.500 0.045 0.000 2.435 6 R HA 0.833 5.172 4.340 -0.001 0.000 0.308 6 R C -1.418 174.898 176.300 0.026 0.000 0.975 6 R CA -0.176 55.945 56.100 0.036 0.000 0.867 6 R CB 1.181 31.506 30.300 0.041 0.000 1.171 6 R HN 1.025 nan 8.270 nan 0.000 0.470 7 A N 3.422 126.254 122.820 0.020 0.000 2.340 7 A HA 0.706 5.025 4.320 -0.001 0.000 0.331 7 A C -1.148 176.444 177.584 0.014 0.000 1.140 7 A CA -0.559 51.486 52.037 0.014 0.000 0.801 7 A CB 1.444 20.450 19.000 0.011 0.000 1.234 7 A HN 0.680 nan 8.150 nan 0.000 0.469 8 Q N 0.458 120.266 119.800 0.013 0.000 2.289 8 Q HA 0.435 4.775 4.340 -0.001 0.000 0.270 8 Q C -1.161 174.849 176.000 0.017 0.000 1.038 8 Q CA -0.432 55.380 55.803 0.016 0.000 0.812 8 Q CB 2.005 30.755 28.738 0.019 0.000 1.300 8 Q HN 0.735 nan 8.270 nan 0.000 0.427 9 T N 1.839 116.402 114.554 0.015 0.000 2.907 9 T HA 0.412 4.761 4.350 -0.001 0.000 0.298 9 T C 0.052 174.765 174.700 0.022 0.000 1.017 9 T CA -0.070 62.039 62.100 0.015 0.000 1.118 9 T CB 0.961 69.833 68.868 0.007 0.000 0.948 9 T HN 0.672 nan 8.240 nan 0.000 0.531 10 A N 2.830 125.667 122.820 0.027 0.000 2.540 10 A HA 0.048 4.368 4.320 -0.001 0.000 0.239 10 A C 1.308 178.909 177.584 0.027 0.000 1.061 10 A CA -0.061 52.000 52.037 0.040 0.000 0.758 10 A CB 0.048 19.070 19.000 0.037 0.000 0.991 10 A HN 0.970 nan 8.150 nan 0.000 0.502 11 Q N 0.613 120.438 119.800 0.040 0.000 2.369 11 Q HA -0.026 4.313 4.340 -0.001 0.000 0.206 11 Q C -0.389 175.623 176.000 0.021 0.000 0.963 11 Q CA 0.758 56.579 55.803 0.030 0.000 0.894 11 Q CB 0.073 28.834 28.738 0.039 0.000 0.965 11 Q HN 0.734 nan 8.270 nan 0.000 0.475 12 N N 0.478 119.198 118.700 0.032 0.000 2.336 12 N HA 0.102 4.842 4.740 -0.001 0.000 0.290 12 N C -1.435 173.979 175.510 -0.160 0.000 1.058 12 N CA -0.398 52.624 53.050 -0.047 0.000 0.865 12 N CB 1.667 40.214 38.487 0.100 0.000 1.581 12 N HN -0.052 nan 8.380 nan 0.000 0.480 13 Q N 1.450 121.080 119.800 -0.284 0.000 2.293 13 Q HA 0.112 4.452 4.340 -0.001 0.000 0.263 13 Q C -0.313 175.394 176.000 -0.488 0.000 1.002 13 Q CA 0.475 56.123 55.803 -0.258 0.000 0.910 13 Q CB 0.214 28.852 28.738 -0.165 0.000 1.185 13 Q HN 0.602 nan 8.270 nan 0.000 0.401 14 H N 3.215 122.228 119.070 -0.094 0.000 3.052 14 H HA 0.087 4.643 4.556 -0.001 0.000 0.257 14 H C 0.074 175.345 175.328 -0.095 0.000 1.193 14 H CA -0.263 55.724 56.048 -0.101 0.000 1.072 14 H CB 0.786 30.460 29.762 -0.147 0.000 1.685 14 H HN 0.698 nan 8.280 nan 0.000 0.630 15 N N 2.156 120.850 118.700 -0.011 0.000 2.758 15 N HA -0.164 4.575 4.740 -0.001 0.000 0.248 15 N C -1.024 174.477 175.510 -0.015 0.000 1.076 15 N CA 0.215 53.257 53.050 -0.013 0.000 0.696 15 N CB -0.892 37.591 38.487 -0.006 0.000 0.979 15 N HN 0.376 nan 8.380 nan 0.000 0.550 16 N N -0.191 118.485 118.700 -0.040 0.000 2.430 16 N HA 0.279 5.019 4.740 -0.001 0.000 0.298 16 N C -0.369 175.156 175.510 0.025 0.000 1.130 16 N CA -0.284 52.744 53.050 -0.037 0.000 0.894 16 N CB 1.309 39.668 38.487 -0.213 0.000 1.209 16 N HN 0.050 nan 8.380 nan 0.000 0.503 17 S N 1.925 117.662 115.700 0.062 0.000 2.572 17 S HA 0.231 4.700 4.470 -0.001 0.000 0.279 17 S C -2.005 172.639 174.600 0.073 0.000 1.341 17 S CA -0.693 57.535 58.200 0.047 0.000 1.043 17 S CB 0.445 63.664 63.200 0.031 0.000 0.887 17 S HN 0.450 nan 8.310 nan 0.000 0.516 18 P HA 0.249 nan 4.420 nan 0.000 0.272 18 P C -0.886 176.357 177.300 -0.096 0.000 1.230 18 P CA -0.148 62.946 63.100 -0.010 0.000 0.788 18 P CB 0.475 32.148 31.700 -0.044 0.000 0.949 19 I N 0.828 121.324 120.570 -0.123 0.000 2.406 19 I HA 0.251 4.421 4.170 -0.001 0.000 0.290 19 I C -0.171 175.794 176.117 -0.253 0.000 0.999 19 I CA -1.134 60.032 61.300 -0.223 0.000 1.124 19 I CB 2.123 39.986 38.000 -0.228 0.000 1.289 19 I HN -0.018 nan 8.210 nan 0.000 0.441 20 V N 7.382 127.048 119.914 -0.413 0.000 2.370 20 V HA 0.409 4.528 4.120 -0.001 0.000 0.283 20 V C 0.011 176.002 176.094 -0.172 0.000 1.023 20 V CA -0.521 61.576 62.300 -0.338 0.000 0.857 20 V CB 1.609 33.074 31.823 -0.597 0.000 0.985 20 V HN 0.466 nan 8.190 nan 0.000 0.443 21 L N 5.613 126.790 121.223 -0.077 0.000 2.295 21 L HA 0.663 5.003 4.340 -0.001 0.000 0.285 21 L C -0.674 176.200 176.870 0.007 0.000 1.035 21 L CA -0.673 54.145 54.840 -0.037 0.000 0.806 21 L CB 1.832 43.871 42.059 -0.034 0.000 1.214 21 L HN 0.362 nan 8.230 nan 0.000 0.426 22 V N 1.822 121.731 119.914 -0.007 0.000 2.443 22 V HA 0.253 4.373 4.120 -0.001 0.000 0.293 22 V C -0.187 175.860 176.094 -0.077 0.000 1.021 22 V CA -0.898 61.370 62.300 -0.053 0.000 0.848 22 V CB 1.078 32.873 31.823 -0.046 0.000 0.998 22 V HN 0.842 nan 8.190 nan 0.000 0.424 23 H N 2.682 121.770 119.070 0.030 0.000 2.639 23 H HA 0.753 5.309 4.556 -0.001 0.000 0.373 23 H C 0.541 175.898 175.328 0.048 0.000 1.372 23 H CA 0.265 56.362 56.048 0.081 0.000 1.448 23 H CB 0.652 30.510 29.762 0.161 0.000 1.544 23 H HN 0.682 nan 8.280 nan 0.000 0.615 24 G N -0.522 108.497 108.800 0.365 0.000 2.642 24 G HA2 0.376 4.336 3.960 -0.001 0.000 0.291 24 G HA3 0.376 4.336 3.960 -0.001 0.000 0.291 24 G C -0.809 174.268 174.900 0.294 0.000 1.345 24 G CA -0.993 44.212 45.100 0.174 0.000 1.043 24 G HN 0.753 nan 8.290 nan 0.000 0.528 25 L N -0.623 120.687 121.223 0.145 0.000 2.578 25 L HA 0.206 4.546 4.340 -0.001 0.000 0.279 25 L C 0.321 177.412 176.870 0.368 0.000 1.227 25 L CA 0.630 55.509 54.840 0.065 0.000 0.900 25 L CB -0.772 41.159 42.059 -0.214 0.000 1.144 25 L HN 0.654 nan 8.230 nan 0.000 0.496 26 F N 1.406 121.634 119.950 0.463 0.000 2.871 26 F HA -0.199 4.328 4.527 -0.001 0.000 0.326 26 F C 1.208 177.201 175.800 0.322 0.000 0.675 26 F CA 0.973 59.022 58.000 0.081 0.000 1.188 26 F CB -2.313 36.556 39.000 -0.219 0.000 1.567 26 F HN 0.690 nan 8.300 nan 0.000 0.325 27 G N -0.530 108.647 108.800 0.629 0.000 2.531 27 G HA2 0.690 4.650 3.960 -0.001 0.000 0.281 27 G HA3 0.690 4.650 3.960 -0.001 0.000 0.281 27 G C -0.075 174.641 174.900 -0.308 0.000 1.382 27 G CA 0.242 45.549 45.100 0.346 0.000 1.045 27 G HN 0.836 nan 8.290 nan 0.000 0.533 28 S N -1.970 113.379 115.700 -0.585 0.000 2.656 28 S HA 0.327 4.796 4.470 -0.001 0.000 0.273 28 S C 0.766 175.241 174.600 -0.208 0.000 1.168 28 S CA -0.034 57.854 58.200 -0.520 0.000 0.817 28 S CB 1.038 64.194 63.200 -0.073 0.000 1.146 28 S HN 1.278 nan 8.310 nan 0.000 0.475 29 L N -1.116 120.151 121.223 0.075 0.000 2.349 29 L HA 0.169 4.508 4.340 -0.001 0.000 0.220 29 L C 1.474 178.420 176.870 0.127 0.000 1.130 29 L CA 2.084 57.035 54.840 0.184 0.000 0.791 29 L CB -1.288 40.864 42.059 0.155 0.000 0.918 29 L HN 0.799 nan 8.230 nan 0.000 0.444 30 D N -0.128 120.329 120.400 0.095 0.000 2.277 30 D HA -0.161 4.479 4.640 -0.001 0.000 0.208 30 D C 2.003 178.383 176.300 0.134 0.000 0.962 30 D CA 0.624 54.682 54.000 0.096 0.000 0.865 30 D CB -0.061 40.784 40.800 0.076 0.000 0.939 30 D HN 0.457 nan 8.370 nan 0.000 0.510 31 N N -0.636 118.176 118.700 0.186 0.000 2.149 31 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 31 N C 0.788 176.447 175.510 0.248 0.000 1.019 31 N CA 0.881 54.097 53.050 0.278 0.000 0.857 31 N CB -0.012 38.736 38.487 0.434 0.000 0.997 31 N HN 0.117 nan 8.380 nan 0.000 0.426 32 L N -0.282 121.032 121.223 0.152 0.000 2.685 32 L HA 0.353 4.692 4.340 -0.001 0.000 0.233 32 L C 1.878 178.784 176.870 0.060 0.000 1.173 32 L CA 0.038 54.911 54.840 0.054 0.000 0.961 32 L CB -0.099 41.931 42.059 -0.048 0.000 1.217 32 L HN 0.119 nan 8.230 nan 0.000 0.478 33 G N -0.749 108.103 108.800 0.086 0.000 2.450 33 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.220 33 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.220 33 G C 1.670 176.600 174.900 0.049 0.000 1.130 33 G CA 1.061 46.198 45.100 0.061 0.000 0.760 33 G HN 0.285 nan 8.290 nan 0.000 0.557 34 V N 0.584 120.537 119.914 0.065 0.000 2.469 34 V HA -0.083 4.036 4.120 -0.001 0.000 0.251 34 V C 2.710 178.823 176.094 0.031 0.000 1.064 34 V CA 1.718 64.048 62.300 0.049 0.000 1.066 34 V CB -0.170 31.689 31.823 0.060 0.000 0.667 34 V HN 0.431 nan 8.190 nan 0.000 0.461 35 L N -0.235 121.001 121.223 0.022 0.000 2.131 35 L HA 0.068 4.408 4.340 -0.001 0.000 0.206 35 L C 2.791 179.652 176.870 -0.016 0.000 1.087 35 L CA 1.244 56.078 54.840 -0.010 0.000 0.767 35 L CB -0.932 41.101 42.059 -0.044 0.000 0.917 35 L HN 0.377 nan 8.230 nan 0.000 0.441 36 A N 0.428 123.245 122.820 -0.006 0.000 1.933 36 A HA -0.184 4.136 4.320 -0.001 0.000 0.218 36 A C 2.366 179.956 177.584 0.010 0.000 1.175 36 A CA 1.286 53.321 52.037 -0.004 0.000 0.628 36 A CB -0.457 18.547 19.000 0.007 0.000 0.814 36 A HN 0.305 nan 8.150 nan 0.000 0.444 37 R N -0.635 119.875 120.500 0.017 0.000 2.193 37 R HA -0.117 4.223 4.340 -0.001 0.000 0.229 37 R C 1.714 178.027 176.300 0.021 0.000 1.110 37 R CA 1.362 57.474 56.100 0.021 0.000 0.988 37 R CB -0.199 30.114 30.300 0.022 0.000 0.871 37 R HN 0.710 nan 8.270 nan 0.000 0.458 38 D N 0.427 120.836 120.400 0.016 0.000 2.259 38 D HA -0.024 4.615 4.640 -0.001 0.000 0.216 38 D C 1.834 178.152 176.300 0.031 0.000 0.961 38 D CA 0.449 54.461 54.000 0.019 0.000 0.878 38 D CB 0.313 41.118 40.800 0.009 0.000 1.009 38 D HN 0.124 nan 8.370 nan 0.000 0.490 39 L N 0.955 122.188 121.223 0.016 0.000 2.275 39 L HA -0.058 4.281 4.340 -0.001 0.000 0.215 39 L C 2.540 179.481 176.870 0.119 0.000 1.119 39 L CA 0.205 55.065 54.840 0.033 0.000 0.790 39 L CB -0.098 41.905 42.059 -0.093 0.000 0.919 39 L HN -0.016 nan 8.230 nan 0.000 0.443 40 V N 0.207 120.165 119.914 0.073 0.000 3.141 40 V HA -0.175 3.945 4.120 -0.001 0.000 0.265 40 V C 2.070 178.216 176.094 0.087 0.000 1.126 40 V CA 1.288 63.636 62.300 0.080 0.000 1.141 40 V CB -0.507 31.344 31.823 0.047 0.000 0.743 40 V HN 0.522 nan 8.190 nan 0.000 0.492 41 N N 1.755 120.505 118.700 0.084 0.000 2.205 41 N HA -0.117 4.622 4.740 -0.001 0.000 0.186 41 N C 0.915 176.484 175.510 0.098 0.000 1.015 41 N CA 1.826 54.921 53.050 0.075 0.000 0.862 41 N CB -0.076 38.444 38.487 0.055 0.000 0.986 41 N HN 0.853 nan 8.380 nan 0.000 0.429 42 D N -2.361 118.100 120.400 0.101 0.000 2.602 42 D HA 0.100 4.739 4.640 -0.001 0.000 0.265 42 D C -0.533 175.655 176.300 -0.187 0.000 1.454 42 D CA -0.260 53.764 54.000 0.039 0.000 0.795 42 D CB -0.586 40.080 40.800 -0.223 0.000 1.140 42 D HN 0.121 nan 8.370 nan 0.000 0.486 43 H N -0.530 118.564 119.070 0.040 0.000 2.930 43 H HA 0.478 5.033 4.556 -0.001 0.000 0.371 43 H C -0.573 174.755 175.328 0.000 0.000 1.169 43 H CA -0.767 55.288 56.048 0.012 0.000 1.157 43 H CB 1.091 30.842 29.762 -0.018 0.000 1.789 43 H HN -0.199 nan 8.280 nan 0.000 0.547 44 N N 1.756 120.523 118.700 0.112 0.000 2.520 44 N HA 0.160 4.899 4.740 -0.001 0.000 0.273 44 N C -0.523 175.009 175.510 0.037 0.000 1.155 44 N CA -0.091 52.989 53.050 0.051 0.000 0.967 44 N CB 0.624 39.124 38.487 0.022 0.000 1.092 44 N HN 0.374 nan 8.380 nan 0.000 0.457 45 I N 2.646 123.226 120.570 0.017 0.000 2.493 45 I HA 0.420 4.589 4.170 -0.001 0.000 0.298 45 I C -0.185 175.919 176.117 -0.021 0.000 0.998 45 I CA -0.681 60.611 61.300 -0.012 0.000 1.137 45 I CB 1.360 39.358 38.000 -0.003 0.000 1.310 45 I HN 0.270 nan 8.210 nan 0.000 0.445 46 I N 4.852 125.395 120.570 -0.045 0.000 2.439 46 I HA 0.292 4.462 4.170 -0.001 0.000 0.283 46 I C -0.192 175.914 176.117 -0.018 0.000 1.023 46 I CA -0.262 61.020 61.300 -0.031 0.000 1.100 46 I CB 1.541 39.510 38.000 -0.052 0.000 1.238 46 I HN 0.438 nan 8.210 nan 0.000 0.445 47 Q N 5.089 124.898 119.800 0.016 0.000 2.314 47 Q HA 0.694 5.034 4.340 -0.001 0.000 0.259 47 Q C -0.524 175.520 176.000 0.073 0.000 0.951 47 Q CA -0.753 55.077 55.803 0.045 0.000 0.909 47 Q CB 2.625 31.396 28.738 0.056 0.000 1.236 47 Q HN 0.618 nan 8.270 nan 0.000 0.444 48 V N -0.931 119.041 119.914 0.095 0.000 2.881 48 V HA 0.563 4.682 4.120 -0.001 0.000 0.316 48 V C -0.693 175.523 176.094 0.203 0.000 1.070 48 V CA -0.922 61.447 62.300 0.115 0.000 0.976 48 V CB 2.190 34.062 31.823 0.081 0.000 1.038 48 V HN 0.558 nan 8.190 nan 0.000 0.446 49 D N 2.108 122.635 120.400 0.211 0.000 2.280 49 D HA 0.505 5.145 4.640 -0.001 0.000 0.236 49 D C -0.032 176.426 176.300 0.263 0.000 1.082 49 D CA 0.021 54.232 54.000 0.352 0.000 0.834 49 D CB 1.888 42.844 40.800 0.260 0.000 1.100 49 D HN 0.561 nan 8.370 nan 0.000 0.486 50 V N 3.089 123.144 119.914 0.237 0.000 3.096 50 V HA 0.063 4.182 4.120 -0.001 0.000 0.306 50 V C 1.086 177.319 176.094 0.233 0.000 1.088 50 V CA -0.430 61.893 62.300 0.039 0.000 1.129 50 V CB 0.542 32.202 31.823 -0.272 0.000 1.014 50 V HN 0.560 nan 8.190 nan 0.000 0.486 51 R N 2.651 123.250 120.500 0.166 0.000 2.697 51 R HA 0.045 4.384 4.340 -0.001 0.000 0.265 51 R C 0.401 176.867 176.300 0.277 0.000 1.009 51 R CA 0.766 56.971 56.100 0.176 0.000 1.099 51 R CB -0.610 29.750 30.300 0.099 0.000 0.965 51 R HN 0.816 nan 8.270 nan 0.000 0.428 52 N N -0.843 117.976 118.700 0.198 0.000 2.828 52 N HA -0.210 4.530 4.740 -0.001 0.000 0.248 52 N C -1.116 174.426 175.510 0.054 0.000 1.044 52 N CA 1.240 54.366 53.050 0.127 0.000 0.851 52 N CB -0.853 37.680 38.487 0.076 0.000 1.136 52 N HN 0.681 nan 8.380 nan 0.000 0.572 53 H N -1.387 117.828 119.070 0.241 0.000 2.865 53 H HA 0.491 5.046 4.556 -0.001 0.000 0.372 53 H C 1.217 176.678 175.328 0.221 0.000 1.173 53 H CA -0.138 56.094 56.048 0.306 0.000 1.147 53 H CB 1.592 31.604 29.762 0.416 0.000 1.805 53 H HN 0.181 nan 8.280 nan 0.000 0.553 54 G N 0.679 109.653 108.800 0.289 0.000 2.652 54 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.318 54 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.318 54 G C 0.436 175.408 174.900 0.120 0.000 1.295 54 G CA 0.727 45.922 45.100 0.159 0.000 0.999 54 G HN 0.537 nan 8.290 nan 0.000 0.548 55 L N 1.168 122.454 121.223 0.106 0.000 2.872 55 L HA 0.368 4.708 4.340 -0.001 0.000 0.245 55 L C 1.133 178.058 176.870 0.091 0.000 1.211 55 L CA -0.197 54.690 54.840 0.078 0.000 1.013 55 L CB 0.398 42.488 42.059 0.051 0.000 1.326 55 L HN 0.313 nan 8.230 nan 0.000 0.525 56 S N 0.187 115.964 115.700 0.127 0.000 2.632 56 S HA 0.350 4.820 4.470 -0.001 0.000 0.267 56 S C -2.134 172.528 174.600 0.104 0.000 1.276 56 S CA -0.963 57.309 58.200 0.121 0.000 0.998 56 S CB 1.074 64.368 63.200 0.158 0.000 0.953 56 S HN -0.015 nan 8.310 nan 0.000 0.547 57 P HA 0.250 nan 4.420 nan 0.000 0.270 57 P C -0.781 176.566 177.300 0.079 0.000 1.223 57 P CA -0.171 62.971 63.100 0.070 0.000 0.785 57 P CB 0.485 32.219 31.700 0.056 0.000 0.923 58 R N 1.692 122.233 120.500 0.068 0.000 2.486 58 R HA 0.596 4.936 4.340 -0.001 0.000 0.286 58 R C -0.068 176.266 176.300 0.056 0.000 0.999 58 R CA -0.172 55.969 56.100 0.069 0.000 0.993 58 R CB 0.725 31.066 30.300 0.068 0.000 1.084 58 R HN 0.367 nan 8.270 nan 0.000 0.487 59 E N 1.896 122.128 120.200 0.054 0.000 2.335 59 E HA 0.207 4.556 4.350 -0.001 0.000 0.280 59 E C -2.238 174.386 176.600 0.040 0.000 0.918 59 E CA -1.831 54.593 56.400 0.040 0.000 0.765 59 E CB 1.924 31.642 29.700 0.030 0.000 1.218 59 E HN 0.249 nan 8.360 nan 0.000 0.425 60 P HA -0.037 nan 4.420 nan 0.000 0.226 60 P C 0.393 177.710 177.300 0.028 0.000 1.153 60 P CA 0.597 63.721 63.100 0.039 0.000 0.777 60 P CB 0.385 32.107 31.700 0.036 0.000 0.794 61 V N 0.828 120.747 119.914 0.008 0.000 2.498 61 V HA 0.292 4.412 4.120 -0.001 0.000 0.279 61 V C 0.164 176.239 176.094 -0.033 0.000 1.048 61 V CA 0.163 62.451 62.300 -0.021 0.000 0.967 61 V CB 0.938 32.737 31.823 -0.040 0.000 0.988 61 V HN -0.028 nan 8.190 nan 0.000 0.473 62 M N 6.318 125.883 119.600 -0.059 0.000 2.073 62 M HA 0.443 4.922 4.480 -0.001 0.000 0.261 62 M C -0.887 175.291 176.300 -0.203 0.000 0.928 62 M CA -0.527 54.715 55.300 -0.097 0.000 1.006 62 M CB 0.883 33.460 32.600 -0.038 0.000 1.893 62 M HN 0.879 nan 8.290 nan 0.000 0.440 63 N N 0.577 119.108 118.700 -0.281 0.000 2.610 63 N HA 0.412 5.152 4.740 -0.001 0.000 0.264 63 N C -0.501 174.759 175.510 -0.416 0.000 1.348 63 N CA -0.793 52.025 53.050 -0.387 0.000 0.819 63 N CB 0.680 38.985 38.487 -0.304 0.000 1.521 63 N HN 0.210 nan 8.380 nan 0.000 0.497 64 Y N -0.714 119.524 120.300 -0.103 0.000 2.293 64 Y HA 0.137 4.686 4.550 -0.001 0.000 0.291 64 Y C -0.951 174.873 175.900 -0.127 0.000 1.137 64 Y CA 0.727 58.767 58.100 -0.100 0.000 1.202 64 Y CB -1.438 36.956 38.460 -0.109 0.000 0.990 64 Y HN 0.553 nan 8.280 nan 0.000 0.537 65 P HA -0.154 nan 4.420 nan 0.000 0.217 65 P C 1.458 178.721 177.300 -0.062 0.000 1.150 65 P CA 2.183 65.240 63.100 -0.072 0.000 0.832 65 P CB -0.050 31.589 31.700 -0.102 0.000 0.787 66 A N -0.873 121.900 122.820 -0.079 0.000 1.877 66 A HA -0.187 4.132 4.320 -0.001 0.000 0.216 66 A C 2.184 179.741 177.584 -0.045 0.000 1.186 66 A CA 1.785 53.782 52.037 -0.066 0.000 0.620 66 A CB -1.446 17.505 19.000 -0.083 0.000 0.822 66 A HN 0.095 nan 8.150 nan 0.000 0.443 67 M N -0.666 118.907 119.600 -0.045 0.000 2.229 67 M HA -0.115 4.365 4.480 -0.001 0.000 0.264 67 M C 2.464 178.760 176.300 -0.008 0.000 1.063 67 M CA 1.217 56.508 55.300 -0.014 0.000 1.114 67 M CB -0.337 32.268 32.600 0.008 0.000 1.387 67 M HN 0.509 nan 8.290 nan 0.000 0.420 68 A N -0.303 122.508 122.820 -0.014 0.000 1.898 68 A HA -0.204 4.116 4.320 -0.001 0.000 0.216 68 A C 1.983 179.530 177.584 -0.062 0.000 1.181 68 A CA 1.621 53.620 52.037 -0.062 0.000 0.620 68 A CB -0.616 18.340 19.000 -0.074 0.000 0.819 68 A HN 0.414 nan 8.150 nan 0.000 0.442 69 Q N 0.464 120.238 119.800 -0.043 0.000 2.124 69 Q HA -0.171 4.169 4.340 -0.001 0.000 0.202 69 Q C 1.235 177.229 176.000 -0.010 0.000 0.977 69 Q CA 2.044 57.829 55.803 -0.029 0.000 0.850 69 Q CB -0.431 28.291 28.738 -0.027 0.000 0.901 69 Q HN 0.608 nan 8.270 nan 0.000 0.429 70 D N -0.301 120.096 120.400 -0.005 0.000 2.149 70 D HA -0.159 4.481 4.640 -0.001 0.000 0.198 70 D C 1.800 178.118 176.300 0.031 0.000 0.990 70 D CA 1.095 55.104 54.000 0.015 0.000 0.839 70 D CB -0.161 40.650 40.800 0.018 0.000 0.948 70 D HN 0.322 nan 8.370 nan 0.000 0.460 71 L N 0.156 121.393 121.223 0.023 0.000 2.056 71 L HA -0.131 4.208 4.340 -0.001 0.000 0.207 71 L C 2.519 179.441 176.870 0.086 0.000 1.078 71 L CA 0.573 55.456 54.840 0.071 0.000 0.749 71 L CB -0.382 41.677 42.059 0.000 0.000 0.901 71 L HN -0.043 nan 8.230 nan 0.000 0.433 72 V N -0.244 119.688 119.914 0.030 0.000 2.295 72 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 72 V C 2.110 178.232 176.094 0.047 0.000 1.049 72 V CA 1.848 64.172 62.300 0.040 0.000 1.024 72 V CB -0.519 31.308 31.823 0.007 0.000 0.648 72 V HN 0.423 nan 8.190 nan 0.000 0.447 73 D N -0.074 120.347 120.400 0.035 0.000 2.144 73 D HA -0.136 4.503 4.640 -0.001 0.000 0.199 73 D C 2.260 178.586 176.300 0.043 0.000 0.984 73 D CA 1.830 55.849 54.000 0.033 0.000 0.834 73 D CB -0.322 40.494 40.800 0.026 0.000 0.955 73 D HN 0.408 nan 8.370 nan 0.000 0.465 74 T N 0.964 115.552 114.554 0.056 0.000 2.857 74 T HA -0.006 4.344 4.350 -0.001 0.000 0.266 74 T C 2.217 176.954 174.700 0.062 0.000 1.048 74 T CA 0.348 62.484 62.100 0.061 0.000 1.139 74 T CB -0.099 68.814 68.868 0.074 0.000 0.874 74 T HN 0.121 nan 8.240 nan 0.000 0.455 75 L N 0.904 122.177 121.223 0.083 0.000 2.056 75 L HA -0.111 4.229 4.340 -0.001 0.000 0.207 75 L C 2.481 179.382 176.870 0.053 0.000 1.078 75 L CA 1.193 56.080 54.840 0.078 0.000 0.749 75 L CB -0.577 41.554 42.059 0.121 0.000 0.901 75 L HN 0.170 nan 8.230 nan 0.000 0.433 76 D N 0.318 120.748 120.400 0.049 0.000 2.123 76 D HA -0.170 4.470 4.640 -0.001 0.000 0.196 76 D C 2.201 178.519 176.300 0.030 0.000 0.992 76 D CA 1.537 55.559 54.000 0.036 0.000 0.833 76 D CB -0.010 40.809 40.800 0.031 0.000 0.954 76 D HN 0.305 nan 8.370 nan 0.000 0.455 77 A N 0.487 123.325 122.820 0.031 0.000 1.972 77 A HA -0.182 4.137 4.320 -0.001 0.000 0.219 77 A C 1.933 179.531 177.584 0.024 0.000 1.169 77 A CA 1.240 53.293 52.037 0.027 0.000 0.635 77 A CB -0.409 18.608 19.000 0.029 0.000 0.810 77 A HN 0.247 nan 8.150 nan 0.000 0.446 78 Q N -1.258 118.558 119.800 0.026 0.000 2.360 78 Q HA 0.115 4.455 4.340 -0.001 0.000 0.202 78 Q C -0.558 175.452 176.000 0.018 0.000 0.915 78 Q CA 0.033 55.848 55.803 0.020 0.000 0.943 78 Q CB 0.276 29.024 28.738 0.017 0.000 1.064 78 Q HN 0.691 nan 8.270 nan 0.000 0.511 79 Q N 0.305 120.118 119.800 0.021 0.000 2.460 79 Q HA -0.190 4.150 4.340 -0.001 0.000 0.311 79 Q C -0.953 175.059 176.000 0.020 0.000 1.396 79 Q CA 0.468 56.283 55.803 0.020 0.000 0.838 79 Q CB -1.673 27.074 28.738 0.015 0.000 1.140 79 Q HN 0.442 nan 8.270 nan 0.000 0.415 80 I N 0.242 120.827 120.570 0.025 0.000 2.355 80 I HA 0.131 4.300 4.170 -0.001 0.000 0.288 80 I C 1.076 177.216 176.117 0.039 0.000 0.999 80 I CA -0.666 60.648 61.300 0.024 0.000 1.163 80 I CB 1.276 39.285 38.000 0.014 0.000 1.316 80 I HN 0.101 nan 8.210 nan 0.000 0.454 81 D N 4.669 125.090 120.400 0.036 0.000 2.097 81 D HA -0.072 4.567 4.640 -0.001 0.000 0.197 81 D C 0.728 177.066 176.300 0.064 0.000 0.984 81 D CA 1.526 55.553 54.000 0.045 0.000 0.826 81 D CB 0.401 41.222 40.800 0.035 0.000 0.973 81 D HN 0.426 nan 8.370 nan 0.000 0.460 82 K N -0.468 119.969 120.400 0.061 0.000 2.502 82 K HA 0.589 4.908 4.320 -0.001 0.000 0.257 82 K C -1.914 174.720 176.600 0.057 0.000 0.938 82 K CA -0.659 55.681 56.287 0.088 0.000 0.819 82 K CB 2.690 35.237 32.500 0.079 0.000 1.333 82 K HN -0.009 nan 8.250 nan 0.000 0.434 83 A N 1.400 124.267 122.820 0.078 0.000 2.587 83 A HA 0.560 4.879 4.320 -0.001 0.000 0.293 83 A C -1.217 176.312 177.584 -0.093 0.000 1.087 83 A CA -0.657 51.318 52.037 -0.103 0.000 0.692 83 A CB 1.861 20.645 19.000 -0.360 0.000 1.291 83 A HN 0.548 nan 8.150 nan 0.000 0.407 84 T N 1.298 115.749 114.554 -0.173 0.000 2.856 84 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 84 T C -1.011 173.533 174.700 -0.260 0.000 0.980 84 T CA 0.632 62.695 62.100 -0.063 0.000 1.091 84 T CB -0.261 68.575 68.868 -0.052 0.000 0.936 84 T HN 0.296 nan 8.240 nan 0.000 0.503 85 F N 2.650 122.577 119.950 -0.037 0.000 2.482 85 F HA 0.598 5.124 4.527 -0.001 0.000 0.331 85 F C 0.209 175.943 175.800 -0.111 0.000 1.115 85 F CA -0.982 56.970 58.000 -0.080 0.000 0.955 85 F CB 1.301 40.238 39.000 -0.105 0.000 1.136 85 F HN 0.295 nan 8.300 nan 0.000 0.452 86 I N 2.687 123.270 120.570 0.022 0.000 2.439 86 I HA 0.570 4.739 4.170 -0.001 0.000 0.285 86 I C -0.098 175.974 176.117 -0.075 0.000 1.021 86 I CA -0.477 60.783 61.300 -0.065 0.000 1.091 86 I CB 1.733 39.673 38.000 -0.101 0.000 1.242 86 I HN 0.696 nan 8.210 nan 0.000 0.439 87 G N 4.257 112.981 108.800 -0.127 0.000 2.591 87 G HA2 0.360 4.319 3.960 -0.001 0.000 0.306 87 G HA3 0.360 4.319 3.960 -0.001 0.000 0.306 87 G C -1.700 173.104 174.900 -0.159 0.000 1.334 87 G CA -0.367 44.655 45.100 -0.129 0.000 0.981 87 G HN 0.655 nan 8.290 nan 0.000 0.491 88 H N 2.124 121.044 119.070 -0.251 0.000 2.488 88 H HA 0.487 5.042 4.556 -0.001 0.000 0.322 88 H C 0.927 176.102 175.328 -0.254 0.000 1.078 88 H CA 0.411 56.275 56.048 -0.308 0.000 1.260 88 H CB 1.534 31.066 29.762 -0.383 0.000 1.425 88 H HN 0.705 nan 8.280 nan 0.000 0.471 89 S N 3.450 118.667 115.700 -0.806 0.000 4.137 89 S HA -0.404 4.066 4.470 -0.001 0.000 0.550 89 S C 1.863 176.291 174.600 -0.286 0.000 1.887 89 S CA 2.042 59.880 58.200 -0.603 0.000 4.230 89 S CB -1.222 61.466 63.200 -0.853 0.000 0.378 89 S HN 0.895 nan 8.310 nan 0.000 0.490 90 M N 1.199 120.697 119.600 -0.170 0.000 2.144 90 M HA -0.106 4.374 4.480 -0.001 0.000 0.260 90 M C 1.931 178.220 176.300 -0.018 0.000 1.067 90 M CA 2.669 57.969 55.300 0.000 0.000 1.095 90 M CB -1.043 31.574 32.600 0.029 0.000 1.365 90 M HN 0.660 nan 8.290 nan 0.000 0.406 91 G N -1.063 107.664 108.800 -0.122 0.000 2.422 91 G HA2 -0.104 3.855 3.960 -0.001 0.000 0.218 91 G HA3 -0.104 3.855 3.960 -0.001 0.000 0.218 91 G C 1.370 176.185 174.900 -0.141 0.000 1.140 91 G CA 0.745 45.766 45.100 -0.132 0.000 0.775 91 G HN 0.625 nan 8.290 nan 0.000 0.545 92 G N 0.513 109.191 108.800 -0.204 0.000 2.408 92 G HA2 -0.112 3.847 3.960 -0.001 0.000 0.217 92 G HA3 -0.112 3.847 3.960 -0.001 0.000 0.217 92 G C 1.772 176.501 174.900 -0.285 0.000 1.150 92 G CA 0.896 45.839 45.100 -0.262 0.000 0.776 92 G HN 0.446 nan 8.290 nan 0.000 0.542 93 K N 0.380 120.598 120.400 -0.305 0.000 2.097 93 K HA 0.096 4.415 4.320 -0.001 0.000 0.205 93 K C 2.914 179.391 176.600 -0.204 0.000 1.050 93 K CA 0.833 56.857 56.287 -0.440 0.000 0.938 93 K CB -0.128 31.865 32.500 -0.845 0.000 0.718 93 K HN 0.263 nan 8.250 nan 0.000 0.442 94 A N 0.845 123.643 122.820 -0.036 0.000 1.898 94 A HA -0.109 4.211 4.320 -0.001 0.000 0.216 94 A C 2.289 179.837 177.584 -0.060 0.000 1.181 94 A CA 1.269 53.373 52.037 0.112 0.000 0.620 94 A CB -0.517 18.546 19.000 0.105 0.000 0.819 94 A HN 0.066 nan 8.150 nan 0.000 0.442 95 V N -0.079 119.747 119.914 -0.148 0.000 2.427 95 V HA -0.285 3.835 4.120 -0.001 0.000 0.248 95 V C 2.618 178.556 176.094 -0.259 0.000 1.051 95 V CA 2.133 64.270 62.300 -0.272 0.000 1.048 95 V CB -0.666 31.022 31.823 -0.225 0.000 0.666 95 V HN 0.565 nan 8.190 nan 0.000 0.456 96 M N -0.218 119.290 119.600 -0.154 0.000 2.175 96 M HA -0.116 4.364 4.480 -0.001 0.000 0.264 96 M C 2.342 178.742 176.300 0.166 0.000 1.063 96 M CA 1.935 57.261 55.300 0.043 0.000 1.119 96 M CB -0.533 32.124 32.600 0.096 0.000 1.377 96 M HN 0.393 nan 8.290 nan 0.000 0.415 97 A N 0.241 123.157 122.820 0.160 0.000 1.972 97 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 97 A C 2.053 179.588 177.584 -0.080 0.000 1.169 97 A CA 1.132 53.193 52.037 0.040 0.000 0.635 97 A CB -0.688 18.322 19.000 0.018 0.000 0.810 97 A HN 0.440 nan 8.150 nan 0.000 0.446 98 L N 0.711 121.837 121.223 -0.161 0.000 2.191 98 L HA -0.113 4.226 4.340 -0.001 0.000 0.212 98 L C 2.626 179.348 176.870 -0.247 0.000 1.103 98 L CA 2.652 57.344 54.840 -0.246 0.000 0.769 98 L CB -0.911 40.883 42.059 -0.441 0.000 0.908 98 L HN 0.574 nan 8.230 nan 0.000 0.438 99 T N -3.678 110.692 114.554 -0.307 0.000 2.881 99 T HA -0.071 4.278 4.350 -0.001 0.000 0.270 99 T C 1.765 176.387 174.700 -0.132 0.000 1.068 99 T CA 0.969 62.828 62.100 -0.402 0.000 1.131 99 T CB -0.559 67.785 68.868 -0.873 0.000 0.871 99 T HN 0.344 nan 8.240 nan 0.000 0.479 100 A N 0.587 123.351 122.820 -0.094 0.000 1.984 100 A HA 0.431 4.750 4.320 -0.001 0.000 0.214 100 A C 2.167 179.727 177.584 -0.039 0.000 1.173 100 A CA 0.663 52.675 52.037 -0.042 0.000 0.673 100 A CB -0.546 18.416 19.000 -0.063 0.000 0.830 100 A HN 0.435 nan 8.150 nan 0.000 0.453 101 L N -1.066 120.118 121.223 -0.065 0.000 2.068 101 L HA 0.350 4.689 4.340 -0.001 0.000 0.204 101 L C 1.134 177.983 176.870 -0.034 0.000 1.076 101 L CA 1.996 56.803 54.840 -0.055 0.000 0.753 101 L CB -0.085 41.931 42.059 -0.072 0.000 0.910 101 L HN 0.302 nan 8.230 nan 0.000 0.439 102 A N -0.949 121.846 122.820 -0.042 0.000 3.300 102 A HA 0.466 4.786 4.320 -0.001 0.000 0.300 102 A C -1.976 175.614 177.584 0.009 0.000 1.099 102 A CA -0.582 51.449 52.037 -0.010 0.000 0.846 102 A CB -0.148 18.842 19.000 -0.018 0.000 1.255 102 A HN 0.191 nan 8.150 nan 0.000 0.519 103 P HA -0.170 nan 4.420 nan 0.000 0.219 103 P C 0.321 177.718 177.300 0.162 0.000 1.146 103 P CA 1.195 64.397 63.100 0.170 0.000 0.808 103 P CB 0.268 32.146 31.700 0.295 0.000 0.779 104 D N -0.496 119.969 120.400 0.108 0.000 2.348 104 D HA -0.055 4.585 4.640 -0.001 0.000 0.216 104 D C 1.671 178.026 176.300 0.092 0.000 0.970 104 D CA 0.560 54.614 54.000 0.090 0.000 0.889 104 D CB -0.110 40.731 40.800 0.069 0.000 0.912 104 D HN 0.161 nan 8.370 nan 0.000 0.524 105 R N 0.092 120.648 120.500 0.094 0.000 2.317 105 R HA 0.269 4.608 4.340 -0.001 0.000 0.208 105 R C 0.609 177.037 176.300 0.213 0.000 0.914 105 R CA -0.101 56.074 56.100 0.125 0.000 1.060 105 R CB 0.628 30.988 30.300 0.100 0.000 1.015 105 R HN 0.226 nan 8.270 nan 0.000 0.498 106 I N 0.364 121.048 120.570 0.190 0.000 2.441 106 I HA 0.129 4.299 4.170 -0.001 0.000 0.295 106 I C 0.838 177.112 176.117 0.262 0.000 0.994 106 I CA -0.492 60.972 61.300 0.273 0.000 1.144 106 I CB 2.093 40.169 38.000 0.128 0.000 1.314 106 I HN -0.191 nan 8.210 nan 0.000 0.445 107 D N 4.811 125.361 120.400 0.251 0.000 2.634 107 D HA 0.176 4.816 4.640 -0.001 0.000 0.262 107 D C 0.328 176.783 176.300 0.258 0.000 1.354 107 D CA 1.108 55.212 54.000 0.174 0.000 1.028 107 D CB 0.604 41.463 40.800 0.099 0.000 1.061 107 D HN 0.357 nan 8.370 nan 0.000 0.387 108 K N -0.237 120.306 120.400 0.237 0.000 2.238 108 K HA 0.593 4.912 4.320 -0.001 0.000 0.239 108 K C -0.829 175.998 176.600 0.378 0.000 0.987 108 K CA -0.861 55.626 56.287 0.333 0.000 0.857 108 K CB 2.601 35.154 32.500 0.089 0.000 1.154 108 K HN 0.145 nan 8.250 nan 0.000 0.439 109 L N 0.944 122.439 121.223 0.454 0.000 2.431 109 L HA 0.504 4.844 4.340 -0.001 0.000 0.266 109 L C -1.752 175.071 176.870 -0.079 0.000 0.978 109 L CA -0.864 54.052 54.840 0.127 0.000 0.822 109 L CB 1.978 43.976 42.059 -0.102 0.000 1.310 109 L HN 0.315 nan 8.230 nan 0.000 0.409 110 V N 3.784 123.585 119.914 -0.187 0.000 2.531 110 V HA 0.767 4.886 4.120 -0.001 0.000 0.301 110 V C -0.218 175.622 176.094 -0.423 0.000 1.034 110 V CA -0.407 61.688 62.300 -0.341 0.000 0.865 110 V CB 1.633 33.342 31.823 -0.190 0.000 0.995 110 V HN 0.835 nan 8.190 nan 0.000 0.424 111 A N 6.335 128.772 122.820 -0.638 0.000 2.291 111 A HA 0.833 5.152 4.320 -0.001 0.000 0.311 111 A C -0.621 176.740 177.584 -0.372 0.000 1.224 111 A CA -0.445 51.240 52.037 -0.587 0.000 0.821 111 A CB 0.471 18.905 19.000 -0.943 0.000 1.172 111 A HN 0.789 nan 8.150 nan 0.000 0.494 112 I N 1.920 122.349 120.570 -0.236 0.000 2.325 112 I HA 0.162 4.331 4.170 -0.001 0.000 0.291 112 I C 0.097 176.159 176.117 -0.093 0.000 1.019 112 I CA -0.249 60.979 61.300 -0.120 0.000 1.302 112 I CB 0.967 38.919 38.000 -0.080 0.000 1.401 112 I HN 0.818 nan 8.210 nan 0.000 0.485 113 D N 4.964 125.337 120.400 -0.046 0.000 2.810 113 D HA -0.218 4.421 4.640 -0.001 0.000 0.224 113 D C -1.029 175.239 176.300 -0.053 0.000 1.222 113 D CA 0.951 54.933 54.000 -0.031 0.000 0.698 113 D CB -0.402 40.342 40.800 -0.093 0.000 0.961 113 D HN 0.388 nan 8.370 nan 0.000 0.403 114 I N -0.199 120.394 120.570 0.038 0.000 2.828 114 I HA 0.706 4.875 4.170 -0.001 0.000 0.295 114 I C -1.650 174.512 176.117 0.075 0.000 1.459 114 I CA -0.293 61.048 61.300 0.068 0.000 1.015 114 I CB 1.812 39.742 38.000 -0.117 0.000 1.345 114 I HN 0.124 nan 8.210 nan 0.000 0.449 115 A N 6.565 129.373 122.820 -0.020 0.000 2.401 115 A HA 0.941 5.260 4.320 -0.001 0.000 0.310 115 A C -2.779 174.462 177.584 -0.571 0.000 1.075 115 A CA -1.497 50.408 52.037 -0.221 0.000 0.746 115 A CB 1.736 20.577 19.000 -0.264 0.000 1.277 115 A HN 0.469 nan 8.150 nan 0.000 0.425 116 P HA 0.290 nan 4.420 nan 0.000 0.237 116 P C -0.503 176.024 177.300 -1.288 0.000 1.788 116 P CA 0.279 62.543 63.100 -1.394 0.000 1.061 116 P CB -0.481 30.807 31.700 -0.687 0.000 1.967 117 V N -1.364 117.879 119.914 -1.117 0.000 3.188 117 V HA 0.568 4.688 4.120 -0.001 0.000 0.305 117 V C -0.998 174.701 176.094 -0.657 0.000 1.232 117 V CA -1.180 60.698 62.300 -0.704 0.000 1.043 117 V CB 2.505 33.877 31.823 -0.752 0.000 1.068 117 V HN 0.028 nan 8.190 nan 0.000 0.439 118 D N 0.715 120.882 120.400 -0.390 0.000 2.347 118 D HA 0.344 4.983 4.640 -0.001 0.000 0.235 118 D C 0.163 176.133 176.300 -0.550 0.000 1.149 118 D CA -0.072 53.675 54.000 -0.421 0.000 0.850 118 D CB 1.131 41.634 40.800 -0.494 0.000 1.061 118 D HN 0.599 nan 8.370 nan 0.000 0.487 119 Y N 2.423 122.537 120.300 -0.310 0.000 2.571 119 Y HA -0.055 4.495 4.550 -0.001 0.000 0.294 119 Y C 1.111 176.992 175.900 -0.031 0.000 1.141 119 Y CA 0.431 58.405 58.100 -0.211 0.000 1.308 119 Y CB -0.282 38.008 38.460 -0.283 0.000 1.002 119 Y HN 0.589 nan 8.280 nan 0.000 0.551 120 H N -1.078 118.051 119.070 0.097 0.000 2.655 120 H HA -0.105 4.451 4.556 -0.001 0.000 0.313 120 H C -0.360 175.019 175.328 0.084 0.000 1.141 120 H CA 0.874 56.967 56.048 0.074 0.000 1.138 120 H CB -1.917 27.881 29.762 0.061 0.000 1.446 120 H HN 0.231 nan 8.280 nan 0.000 0.415 121 V N -3.210 116.814 119.914 0.184 0.000 3.188 121 V HA 0.677 4.796 4.120 -0.001 0.000 0.305 121 V C 0.068 176.286 176.094 0.206 0.000 1.232 121 V CA -1.342 61.051 62.300 0.156 0.000 1.043 121 V CB 2.933 34.822 31.823 0.110 0.000 1.068 121 V HN 0.132 nan 8.190 nan 0.000 0.439 122 R N 1.162 121.781 120.500 0.198 0.000 2.265 122 R HA 0.607 4.946 4.340 -0.001 0.000 0.328 122 R C -0.006 176.416 176.300 0.204 0.000 0.969 122 R CA -0.500 55.765 56.100 0.275 0.000 0.832 122 R CB 1.876 32.245 30.300 0.114 0.000 1.139 122 R HN 0.725 nan 8.270 nan 0.000 0.457 123 R N 1.090 121.775 120.500 0.308 0.000 2.535 123 R HA 0.118 4.457 4.340 -0.001 0.000 0.323 123 R C -0.033 176.196 176.300 -0.119 0.000 0.979 123 R CA 0.095 56.231 56.100 0.060 0.000 1.120 123 R CB 0.623 30.879 30.300 -0.074 0.000 1.306 123 R HN 0.616 nan 8.270 nan 0.000 0.540 124 H N -1.186 118.014 119.070 0.217 0.000 2.885 124 H HA 0.166 4.721 4.556 -0.001 0.000 0.254 124 H C 0.376 175.864 175.328 0.266 0.000 1.185 124 H CA -0.332 55.854 56.048 0.229 0.000 1.029 124 H CB 0.659 30.622 29.762 0.336 0.000 1.743 124 H HN -0.018 nan 8.280 nan 0.000 0.632 125 D N 1.059 121.630 120.400 0.286 0.000 2.117 125 D HA -0.145 4.494 4.640 -0.001 0.000 0.197 125 D C 1.589 178.053 176.300 0.273 0.000 0.987 125 D CA 1.280 55.476 54.000 0.327 0.000 0.829 125 D CB 0.255 41.180 40.800 0.207 0.000 0.961 125 D HN 0.561 nan 8.370 nan 0.000 0.460 126 E N -0.139 120.167 120.200 0.178 0.000 2.152 126 E HA -0.046 4.304 4.350 -0.001 0.000 0.192 126 E C 2.249 178.896 176.600 0.078 0.000 0.983 126 E CA 0.238 56.722 56.400 0.141 0.000 0.818 126 E CB 0.106 29.875 29.700 0.114 0.000 0.758 126 E HN 0.312 nan 8.360 nan 0.000 0.467 127 I N 0.252 120.848 120.570 0.043 0.000 2.252 127 I HA -0.240 3.930 4.170 -0.001 0.000 0.245 127 I C 1.869 177.838 176.117 -0.248 0.000 1.102 127 I CA 0.987 62.202 61.300 -0.141 0.000 1.385 127 I CB -0.125 37.773 38.000 -0.170 0.000 1.064 127 I HN 0.047 nan 8.210 nan 0.000 0.414 128 F N 0.957 120.871 119.950 -0.060 0.000 2.171 128 F HA -0.212 4.314 4.527 -0.001 0.000 0.300 128 F C 2.577 178.278 175.800 -0.165 0.000 1.090 128 F CA 1.434 59.391 58.000 -0.072 0.000 1.293 128 F CB -0.772 38.328 39.000 0.166 0.000 1.013 128 F HN 0.010 nan 8.300 nan 0.000 0.486 129 A N -0.235 122.625 122.820 0.066 0.000 1.902 129 A HA -0.060 4.259 4.320 -0.001 0.000 0.217 129 A C 2.411 179.773 177.584 -0.370 0.000 1.181 129 A CA 1.726 53.727 52.037 -0.061 0.000 0.623 129 A CB -1.262 17.799 19.000 0.102 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.443 130 A N 0.016 122.562 122.820 -0.456 0.000 1.873 130 A HA -0.053 4.267 4.320 -0.001 0.000 0.215 130 A C 2.115 179.505 177.584 -0.323 0.000 1.186 130 A CA 1.437 53.104 52.037 -0.616 0.000 0.616 130 A CB -0.625 18.189 19.000 -0.311 0.000 0.823 130 A HN 0.476 nan 8.150 nan 0.000 0.442 131 I N 0.232 120.616 120.570 -0.310 0.000 2.208 131 I HA -0.300 3.869 4.170 -0.001 0.000 0.245 131 I C 2.539 178.641 176.117 -0.026 0.000 1.097 131 I CA 1.652 62.753 61.300 -0.331 0.000 1.363 131 I CB -0.429 37.163 38.000 -0.680 0.000 1.051 131 I HN 0.498 nan 8.210 nan 0.000 0.413 132 N N 1.285 119.945 118.700 -0.066 0.000 2.188 132 N HA -0.144 4.596 4.740 -0.001 0.000 0.184 132 N C 1.904 177.422 175.510 0.013 0.000 1.018 132 N CA 1.461 54.510 53.050 -0.001 0.000 0.858 132 N CB 0.119 38.569 38.487 -0.063 0.000 0.989 132 N HN 0.340 nan 8.380 nan 0.000 0.426 133 A N 0.834 123.612 122.820 -0.070 0.000 1.902 133 A HA -0.063 4.256 4.320 -0.001 0.000 0.217 133 A C 2.527 180.123 177.584 0.019 0.000 1.181 133 A CA 1.289 53.305 52.037 -0.035 0.000 0.623 133 A CB -0.785 18.143 19.000 -0.119 0.000 0.818 133 A HN 0.174 nan 8.150 nan 0.000 0.443 134 V N -0.124 119.816 119.914 0.042 0.000 2.295 134 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 134 V C 2.802 178.951 176.094 0.092 0.000 1.049 134 V CA 2.369 64.689 62.300 0.034 0.000 1.024 134 V CB -0.808 31.034 31.823 0.031 0.000 0.648 134 V HN 0.568 nan 8.190 nan 0.000 0.447 135 S N -0.624 115.210 115.700 0.225 0.000 2.383 135 S HA -0.189 4.280 4.470 -0.001 0.000 0.229 135 S C 1.947 176.612 174.600 0.108 0.000 1.030 135 S CA 1.244 59.568 58.200 0.207 0.000 1.002 135 S CB -0.276 63.090 63.200 0.277 0.000 0.829 135 S HN 0.579 nan 8.310 nan 0.000 0.467 136 E N 1.590 121.838 120.200 0.079 0.000 2.208 136 E HA 0.005 4.355 4.350 -0.001 0.000 0.193 136 E C 1.532 178.156 176.600 0.039 0.000 0.988 136 E CA 0.338 56.767 56.400 0.049 0.000 0.828 136 E CB -0.328 29.393 29.700 0.036 0.000 0.763 136 E HN 0.617 nan 8.360 nan 0.000 0.478 137 S N 0.709 116.431 115.700 0.038 0.000 2.625 137 S HA 0.086 4.556 4.470 -0.001 0.000 0.262 137 S C 0.678 175.294 174.600 0.026 0.000 1.223 137 S CA -0.390 57.825 58.200 0.026 0.000 0.993 137 S CB 0.647 63.857 63.200 0.017 0.000 1.051 137 S HN -0.109 nan 8.310 nan 0.000 0.562 138 D N 0.476 120.888 120.400 0.019 0.000 2.363 138 D HA 0.326 4.966 4.640 -0.001 0.000 0.214 138 D C 0.475 176.789 176.300 0.024 0.000 1.093 138 D CA 0.132 54.142 54.000 0.018 0.000 0.837 138 D CB 0.009 40.815 40.800 0.010 0.000 0.948 138 D HN 0.711 nan 8.370 nan 0.000 0.507 139 A N 0.880 123.717 122.820 0.028 0.000 2.567 139 A HA -0.007 4.312 4.320 -0.001 0.000 0.240 139 A C 1.197 178.858 177.584 0.127 0.000 1.053 139 A CA 0.536 52.599 52.037 0.044 0.000 0.755 139 A CB 0.605 19.590 19.000 -0.026 0.000 0.978 139 A HN -0.028 nan 8.150 nan 0.000 0.507 140 Q N 0.352 120.216 119.800 0.107 0.000 2.404 140 Q HA 0.072 4.412 4.340 -0.001 0.000 0.262 140 Q C 0.860 176.902 176.000 0.069 0.000 0.846 140 Q CA 1.291 57.124 55.803 0.051 0.000 0.978 140 Q CB 0.193 28.918 28.738 -0.022 0.000 1.156 140 Q HN 0.973 nan 8.270 nan 0.000 0.548 141 T N -2.134 112.487 114.554 0.112 0.000 2.927 141 T HA 0.451 4.800 4.350 -0.001 0.000 0.281 141 T C 1.025 175.838 174.700 0.189 0.000 0.998 141 T CA -0.651 61.506 62.100 0.095 0.000 1.019 141 T CB 1.907 70.792 68.868 0.028 0.000 1.061 141 T HN -0.051 nan 8.240 nan 0.000 0.518 142 R N 0.102 120.685 120.500 0.140 0.000 2.096 142 R HA -0.096 4.243 4.340 -0.001 0.000 0.235 142 R C 2.748 179.048 176.300 -0.001 0.000 1.127 142 R CA 1.675 57.835 56.100 0.100 0.000 0.968 142 R CB -0.289 30.052 30.300 0.069 0.000 0.861 142 R HN 0.729 nan 8.270 nan 0.000 0.440 143 Q N 0.417 120.220 119.800 0.005 0.000 2.050 143 Q HA -0.219 4.121 4.340 -0.001 0.000 0.202 143 Q C 2.183 178.167 176.000 -0.026 0.000 0.980 143 Q CA 1.536 57.332 55.803 -0.011 0.000 0.840 143 Q CB -0.042 28.693 28.738 -0.005 0.000 0.898 143 Q HN 0.467 nan 8.270 nan 0.000 0.424 144 Q N 0.055 119.844 119.800 -0.018 0.000 2.084 144 Q HA -0.152 4.187 4.340 -0.001 0.000 0.202 144 Q C 2.122 178.074 176.000 -0.080 0.000 0.978 144 Q CA 1.318 57.104 55.803 -0.029 0.000 0.844 144 Q CB -0.223 28.512 28.738 -0.004 0.000 0.898 144 Q HN 0.365 nan 8.270 nan 0.000 0.426 145 A N 1.222 123.945 122.820 -0.163 0.000 1.898 145 A HA -0.095 4.224 4.320 -0.001 0.000 0.216 145 A C 2.338 179.805 177.584 -0.195 0.000 1.181 145 A CA 1.502 53.333 52.037 -0.343 0.000 0.620 145 A CB -0.790 17.675 19.000 -0.892 0.000 0.819 145 A HN 0.392 nan 8.150 nan 0.000 0.442 146 A N 0.024 122.768 122.820 -0.127 0.000 1.908 146 A HA 0.105 4.425 4.320 -0.001 0.000 0.218 146 A C 2.513 180.076 177.584 -0.034 0.000 1.181 146 A CA 2.221 54.220 52.037 -0.063 0.000 0.627 146 A CB -1.081 17.896 19.000 -0.039 0.000 0.818 146 A HN 1.108 nan 8.150 nan 0.000 0.445 147 A N -0.050 122.751 122.820 -0.032 0.000 1.908 147 A HA -0.149 4.170 4.320 -0.001 0.000 0.218 147 A C 2.132 179.719 177.584 0.005 0.000 1.181 147 A CA 1.723 53.753 52.037 -0.012 0.000 0.627 147 A CB -0.628 18.364 19.000 -0.013 0.000 0.818 147 A HN 0.531 nan 8.150 nan 0.000 0.445 148 I N -0.958 119.611 120.570 -0.001 0.000 2.286 148 I HA -0.258 3.912 4.170 -0.001 0.000 0.245 148 I C 2.652 178.829 176.117 0.099 0.000 1.104 148 I CA 1.361 62.686 61.300 0.042 0.000 1.397 148 I CB -0.323 37.683 38.000 0.010 0.000 1.072 148 I HN 0.328 nan 8.210 nan 0.000 0.417 149 M N -0.039 119.582 119.600 0.035 0.000 2.213 149 M HA -0.153 4.326 4.480 -0.001 0.000 0.263 149 M C 2.191 178.544 176.300 0.089 0.000 1.062 149 M CA 1.562 56.889 55.300 0.046 0.000 1.105 149 M CB -0.421 32.175 32.600 -0.006 0.000 1.385 149 M HN 0.129 nan 8.290 nan 0.000 0.417 150 R N 0.294 120.827 120.500 0.055 0.000 2.285 150 R HA -0.099 4.241 4.340 -0.001 0.000 0.213 150 R C 1.696 178.023 176.300 0.045 0.000 1.068 150 R CA 0.770 56.895 56.100 0.040 0.000 1.004 150 R CB -0.219 30.092 30.300 0.017 0.000 0.873 150 R HN 0.592 nan 8.270 nan 0.000 0.467 151 Q N -1.122 118.723 119.800 0.074 0.000 2.432 151 Q HA -0.053 4.287 4.340 -0.001 0.000 0.205 151 Q C 0.642 176.576 176.000 -0.110 0.000 0.945 151 Q CA 0.866 56.664 55.803 -0.008 0.000 0.924 151 Q CB 0.344 29.073 28.738 -0.014 0.000 1.016 151 Q HN 0.522 nan 8.270 nan 0.000 0.503 152 H N -1.291 117.776 119.070 -0.005 0.000 2.657 152 H HA 0.274 4.829 4.556 -0.001 0.000 0.262 152 H C -0.166 175.162 175.328 -0.001 0.000 0.965 152 H CA 0.162 56.209 56.048 -0.001 0.000 1.184 152 H CB 0.885 30.645 29.762 -0.004 0.000 1.443 152 H HN -0.063 nan 8.280 nan 0.000 0.462 153 L N 0.147 121.444 121.223 0.122 0.000 2.354 153 L HA 0.395 4.735 4.340 -0.001 0.000 0.269 153 L C -0.222 176.670 176.870 0.037 0.000 1.005 153 L CA -0.534 54.344 54.840 0.064 0.000 0.819 153 L CB 2.070 44.154 42.059 0.042 0.000 1.311 153 L HN 0.029 nan 8.230 nan 0.000 0.423 154 N N -0.094 118.623 118.700 0.027 0.000 2.235 154 N HA 0.096 4.836 4.740 -0.001 0.000 0.231 154 N C -0.739 174.779 175.510 0.013 0.000 1.177 154 N CA -0.110 52.951 53.050 0.018 0.000 0.874 154 N CB 0.608 39.104 38.487 0.015 0.000 1.097 154 N HN 0.441 nan 8.380 nan 0.000 0.518 155 E N 0.542 120.749 120.200 0.012 0.000 2.103 155 E HA 0.129 4.478 4.350 -0.001 0.000 0.254 155 E C 0.603 177.194 176.600 -0.015 0.000 0.940 155 E CA -0.168 56.233 56.400 0.003 0.000 0.771 155 E CB 0.732 30.438 29.700 0.010 0.000 1.153 155 E HN 0.046 nan 8.360 nan 0.000 0.428 156 E N 2.445 122.637 120.200 -0.014 0.000 2.130 156 E HA -0.175 4.175 4.350 -0.001 0.000 0.196 156 E C 1.732 178.309 176.600 -0.038 0.000 0.998 156 E CA 1.937 58.325 56.400 -0.020 0.000 0.806 156 E CB -0.242 29.449 29.700 -0.014 0.000 0.738 156 E HN 0.655 nan 8.360 nan 0.000 0.459 157 G N -0.287 108.478 108.800 -0.059 0.000 2.440 157 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.218 157 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.218 157 G C 1.720 176.526 174.900 -0.158 0.000 1.154 157 G CA 1.035 46.073 45.100 -0.104 0.000 0.767 157 G HN 0.273 nan 8.290 nan 0.000 0.552 158 V N 1.040 120.854 119.914 -0.168 0.000 2.358 158 V HA -0.111 4.009 4.120 -0.001 0.000 0.246 158 V C 2.771 178.844 176.094 -0.035 0.000 1.047 158 V CA 1.329 63.519 62.300 -0.183 0.000 1.035 158 V CB -0.341 31.409 31.823 -0.121 0.000 0.658 158 V HN 0.389 nan 8.190 nan 0.000 0.452 159 I N -0.277 120.275 120.570 -0.030 0.000 2.163 159 I HA -0.269 3.901 4.170 -0.001 0.000 0.243 159 I C 2.744 178.865 176.117 0.006 0.000 1.085 159 I CA 1.411 62.705 61.300 -0.010 0.000 1.347 159 I CB -0.430 37.564 38.000 -0.009 0.000 1.044 159 I HN 0.324 nan 8.210 nan 0.000 0.408 160 Q N -0.001 119.801 119.800 0.003 0.000 2.124 160 Q HA -0.213 4.126 4.340 -0.001 0.000 0.202 160 Q C 2.105 178.134 176.000 0.048 0.000 0.977 160 Q CA 1.597 57.411 55.803 0.017 0.000 0.850 160 Q CB -0.608 28.133 28.738 0.004 0.000 0.901 160 Q HN 0.514 nan 8.270 nan 0.000 0.429 161 F N 1.335 121.215 119.950 -0.118 0.000 2.102 161 F HA -0.164 4.363 4.527 -0.001 0.000 0.298 161 F C 1.916 177.738 175.800 0.036 0.000 1.105 161 F CA 1.167 59.098 58.000 -0.116 0.000 1.239 161 F CB -0.480 38.307 39.000 -0.356 0.000 0.991 161 F HN -0.039 nan 8.300 nan 0.000 0.474 162 L N 0.053 121.115 121.223 -0.267 0.000 2.083 162 L HA -0.221 4.118 4.340 -0.001 0.000 0.209 162 L C 2.499 179.443 176.870 0.124 0.000 1.083 162 L CA 1.106 55.825 54.840 -0.202 0.000 0.752 162 L CB -0.814 41.180 42.059 -0.109 0.000 0.899 162 L HN 0.231 nan 8.230 nan 0.000 0.433 163 L N -0.365 120.926 121.223 0.112 0.000 2.353 163 L HA -0.160 4.180 4.340 -0.001 0.000 0.220 163 L C 2.470 179.398 176.870 0.096 0.000 1.133 163 L CA 0.579 55.502 54.840 0.139 0.000 0.798 163 L CB -0.472 41.620 42.059 0.054 0.000 0.922 163 L HN 0.223 nan 8.230 nan 0.000 0.445 164 K N -0.380 120.039 120.400 0.032 0.000 2.209 164 K HA -0.050 4.269 4.320 -0.001 0.000 0.204 164 K C 1.817 178.426 176.600 0.015 0.000 1.048 164 K CA 0.875 57.172 56.287 0.017 0.000 0.940 164 K CB -0.136 32.368 32.500 0.008 0.000 0.729 164 K HN 0.170 nan 8.250 nan 0.000 0.451 165 S N 0.351 116.079 115.700 0.047 0.000 2.577 165 S HA 0.095 4.565 4.470 -0.001 0.000 0.219 165 S C -0.202 174.392 174.600 -0.010 0.000 0.962 165 S CA -0.482 57.720 58.200 0.002 0.000 0.921 165 S CB -0.142 63.026 63.200 -0.052 0.000 0.789 165 S HN 0.148 nan 8.310 nan 0.000 0.497 166 F N 2.795 122.613 119.950 -0.221 0.000 2.313 166 F HA 0.533 5.059 4.527 -0.001 0.000 0.369 166 F C -0.670 174.926 175.800 -0.340 0.000 1.109 166 F CA -0.909 56.778 58.000 -0.521 0.000 1.132 166 F CB 0.525 39.072 39.000 -0.754 0.000 1.291 166 F HN -0.216 nan 8.300 nan 0.000 0.496 167 V N 5.109 124.627 119.914 -0.659 0.000 2.709 167 V HA 0.291 4.410 4.120 -0.001 0.000 0.308 167 V C -0.570 175.167 176.094 -0.595 0.000 1.062 167 V CA -1.171 60.826 62.300 -0.505 0.000 0.901 167 V CB 1.851 33.512 31.823 -0.270 0.000 1.003 167 V HN 0.644 nan 8.190 nan 0.000 0.425 168 D N 3.417 123.525 120.400 -0.486 0.000 2.708 168 D HA -0.196 4.444 4.640 -0.001 0.000 0.236 168 D C 1.273 177.269 176.300 -0.507 0.000 1.146 168 D CA 1.491 55.257 54.000 -0.390 0.000 0.662 168 D CB -0.942 39.703 40.800 -0.258 0.000 1.059 168 D HN 1.555 nan 8.370 nan 0.000 0.428 169 G N -0.460 107.824 108.800 -0.859 0.000 2.203 169 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.263 169 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.263 169 G C -0.009 174.459 174.900 -0.719 0.000 1.012 169 G CA 0.811 45.414 45.100 -0.828 0.000 0.749 169 G HN 0.437 nan 8.290 nan 0.000 0.512 170 E N -1.430 118.235 120.200 -0.891 0.000 2.340 170 E HA 0.442 4.791 4.350 -0.001 0.000 0.273 170 E C -0.575 175.733 176.600 -0.486 0.000 0.891 170 E CA -0.952 55.162 56.400 -0.478 0.000 0.757 170 E CB 0.998 30.542 29.700 -0.259 0.000 1.231 170 E HN 0.286 nan 8.360 nan 0.000 0.439 171 W N 2.214 123.445 121.300 -0.114 0.000 2.272 171 W HA 0.224 4.883 4.660 -0.001 0.000 0.318 171 W C 1.640 177.933 176.519 -0.376 0.000 1.255 171 W CA -0.540 56.621 57.345 -0.307 0.000 1.200 171 W CB 0.794 30.051 29.460 -0.338 0.000 1.170 171 W HN 0.284 nan 8.180 nan 0.000 0.549 172 R N 1.967 122.325 120.500 -0.237 0.000 2.115 172 R HA -0.041 4.299 4.340 -0.001 0.000 0.226 172 R C 0.425 176.706 176.300 -0.031 0.000 1.100 172 R CA 0.562 56.587 56.100 -0.126 0.000 0.980 172 R CB -0.741 29.510 30.300 -0.082 0.000 0.875 172 R HN 0.429 nan 8.270 nan 0.000 0.445 173 F N 0.195 120.249 119.950 0.174 0.000 2.380 173 F HA 0.331 4.857 4.527 -0.001 0.000 0.325 173 F C 0.576 176.414 175.800 0.064 0.000 1.136 173 F CA -2.155 55.864 58.000 0.030 0.000 1.171 173 F CB -0.078 38.879 39.000 -0.070 0.000 1.230 173 F HN -0.285 nan 8.300 nan 0.000 0.554 174 N N 1.843 120.700 118.700 0.261 0.000 2.605 174 N HA 0.093 4.833 4.740 -0.001 0.000 0.258 174 N C 0.882 176.552 175.510 0.267 0.000 1.156 174 N CA -0.035 53.144 53.050 0.216 0.000 1.008 174 N CB 0.462 39.026 38.487 0.128 0.000 1.354 174 N HN 0.603 nan 8.380 nan 0.000 0.509 175 V N 5.053 125.186 119.914 0.366 0.000 2.252 175 V HA -0.195 3.925 4.120 -0.001 0.000 0.249 175 V C -0.597 175.701 176.094 0.339 0.000 1.056 175 V CA 1.772 64.308 62.300 0.392 0.000 1.022 175 V CB -1.269 30.758 31.823 0.340 0.000 0.641 175 V HN 0.509 nan 8.190 nan 0.000 0.445 176 P HA -0.123 nan 4.420 nan 0.000 0.216 176 P C 1.907 179.335 177.300 0.214 0.000 1.153 176 P CA 1.395 64.608 63.100 0.187 0.000 0.858 176 P CB -0.081 31.697 31.700 0.129 0.000 0.789 177 V N -0.770 119.252 119.914 0.181 0.000 2.379 177 V HA -0.183 3.936 4.120 -0.001 0.000 0.245 177 V C 2.410 178.600 176.094 0.161 0.000 1.044 177 V CA 1.463 63.850 62.300 0.146 0.000 1.036 177 V CB -1.176 30.711 31.823 0.107 0.000 0.664 177 V HN 0.070 nan 8.190 nan 0.000 0.453 178 L N -0.859 120.487 121.223 0.204 0.000 2.083 178 L HA -0.212 4.127 4.340 -0.001 0.000 0.209 178 L C 2.421 179.501 176.870 0.350 0.000 1.083 178 L CA 1.971 56.946 54.840 0.226 0.000 0.752 178 L CB -0.568 41.587 42.059 0.159 0.000 0.899 178 L HN 0.574 nan 8.230 nan 0.000 0.433 179 W N 1.850 123.212 121.300 0.104 0.000 2.378 179 W HA -0.238 4.422 4.660 -0.001 0.000 0.313 179 W C 2.074 178.517 176.519 -0.127 0.000 1.197 179 W CA 2.052 59.211 57.345 -0.310 0.000 1.304 179 W CB -0.212 28.951 29.460 -0.496 0.000 1.148 179 W HN 0.281 nan 8.180 nan 0.000 0.494 180 D N 0.091 120.549 120.400 0.097 0.000 2.123 180 D HA -0.241 4.399 4.640 -0.001 0.000 0.196 180 D C 2.000 178.263 176.300 -0.062 0.000 0.992 180 D CA 1.699 55.708 54.000 0.016 0.000 0.833 180 D CB -0.200 40.668 40.800 0.113 0.000 0.954 180 D HN 0.043 nan 8.370 nan 0.000 0.455 181 Q N -1.001 118.802 119.800 0.006 0.000 2.360 181 Q HA -0.043 4.297 4.340 -0.001 0.000 0.202 181 Q C 1.111 177.066 176.000 -0.075 0.000 0.915 181 Q CA -0.125 55.689 55.803 0.018 0.000 0.943 181 Q CB -0.090 28.705 28.738 0.096 0.000 1.064 181 Q HN 0.524 nan 8.270 nan 0.000 0.511 182 Y N 2.836 123.002 120.300 -0.223 0.000 2.096 182 Y HA -0.234 4.316 4.550 -0.001 0.000 0.278 182 Y C -0.802 174.975 175.900 -0.205 0.000 1.192 182 Y CA 2.218 60.195 58.100 -0.204 0.000 1.143 182 Y CB -1.071 37.204 38.460 -0.309 0.000 0.963 182 Y HN 0.143 nan 8.280 nan 0.000 0.505 183 P HA -0.179 nan 4.420 nan 0.000 0.217 183 P C 1.151 178.270 177.300 -0.302 0.000 1.148 183 P CA 2.232 65.140 63.100 -0.320 0.000 0.828 183 P CB -0.116 31.366 31.700 -0.363 0.000 0.783 184 H N -1.618 117.377 119.070 -0.125 0.000 2.470 184 H HA 0.101 4.657 4.556 -0.001 0.000 0.289 184 H C 2.072 177.330 175.328 -0.117 0.000 1.033 184 H CA 0.809 56.789 56.048 -0.114 0.000 1.331 184 H CB -0.677 28.999 29.762 -0.143 0.000 1.414 184 H HN 0.212 nan 8.280 nan 0.000 0.545 185 I N 0.839 121.349 120.570 -0.100 0.000 2.233 185 I HA -0.173 3.997 4.170 -0.001 0.000 0.243 185 I C 2.446 178.576 176.117 0.022 0.000 1.093 185 I CA 1.030 62.279 61.300 -0.085 0.000 1.380 185 I CB -0.098 37.786 38.000 -0.193 0.000 1.067 185 I HN 0.073 nan 8.210 nan 0.000 0.413 186 V N -1.091 118.683 119.914 -0.233 0.000 3.041 186 V HA 0.211 4.330 4.120 -0.001 0.000 0.260 186 V C 1.310 177.416 176.094 0.019 0.000 1.105 186 V CA 0.569 62.794 62.300 -0.126 0.000 1.125 186 V CB -1.673 29.955 31.823 -0.325 0.000 0.730 186 V HN 0.256 nan 8.190 nan 0.000 0.479 187 G N -0.932 107.883 108.800 0.025 0.000 2.508 187 G HA2 0.393 4.352 3.960 -0.001 0.000 0.278 187 G HA3 0.393 4.352 3.960 -0.001 0.000 0.278 187 G C -1.094 173.976 174.900 0.284 0.000 1.389 187 G CA -0.355 44.779 45.100 0.058 0.000 1.050 187 G HN 0.529 nan 8.290 nan 0.000 0.522 188 W N -1.068 120.213 121.300 -0.032 0.000 3.298 188 W HA 0.446 5.105 4.660 -0.001 0.000 0.302 188 W C -1.879 174.635 176.519 -0.007 0.000 1.255 188 W CA -0.532 56.799 57.345 -0.022 0.000 1.196 188 W CB 1.906 31.269 29.460 -0.162 0.000 1.364 188 W HN 0.509 nan 8.180 nan 0.000 0.566 189 E N 3.747 123.367 120.200 -0.967 0.000 2.145 189 E HA 0.286 4.635 4.350 -0.001 0.000 0.262 189 E C -0.642 175.346 176.600 -1.021 0.000 0.883 189 E CA -0.304 55.653 56.400 -0.738 0.000 0.748 189 E CB 1.118 30.493 29.700 -0.543 0.000 1.140 189 E HN 0.206 nan 8.360 nan 0.000 0.417 190 K N 3.980 124.127 120.400 -0.422 0.000 2.524 190 K HA 0.122 4.441 4.320 -0.001 0.000 0.279 190 K C 0.452 176.962 176.600 -0.150 0.000 0.993 190 K CA 0.391 56.607 56.287 -0.118 0.000 1.030 190 K CB 0.181 32.692 32.500 0.018 0.000 0.891 190 K HN 0.598 nan 8.250 nan 0.000 0.488 191 I N -0.089 120.475 120.570 -0.011 0.000 2.910 191 I HA 0.560 4.729 4.170 -0.001 0.000 0.310 191 I C -2.556 173.544 176.117 -0.027 0.000 1.043 191 I CA -3.130 58.143 61.300 -0.046 0.000 1.053 191 I CB 1.674 39.664 38.000 -0.017 0.000 1.242 191 I HN 0.311 nan 8.210 nan 0.000 0.452 192 P HA 0.236 nan 4.420 nan 0.000 0.272 192 P C -0.666 176.604 177.300 -0.050 0.000 1.240 192 P CA -0.310 62.773 63.100 -0.028 0.000 0.791 192 P CB 0.567 32.262 31.700 -0.008 0.000 0.978 193 A N 1.228 124.022 122.820 -0.042 0.000 2.498 193 A HA 0.150 4.469 4.320 -0.001 0.000 0.239 193 A C -0.913 176.685 177.584 0.024 0.000 1.068 193 A CA -0.011 51.988 52.037 -0.063 0.000 0.766 193 A CB -0.457 18.519 19.000 -0.040 0.000 1.003 193 A HN 0.616 nan 8.150 nan 0.000 0.497 194 W N 2.727 123.882 121.300 -0.241 0.000 2.278 194 W HA 0.380 5.039 4.660 -0.001 0.000 0.317 194 W C -0.917 175.616 176.519 0.023 0.000 1.030 194 W CA -1.029 56.282 57.345 -0.055 0.000 1.334 194 W CB 1.125 30.559 29.460 -0.043 0.000 1.215 194 W HN 0.669 nan 8.180 nan 0.000 0.405 195 D N 5.275 125.515 120.400 -0.266 0.000 2.801 195 D HA 0.040 4.680 4.640 -0.001 0.000 0.232 195 D C -0.604 175.143 176.300 -0.922 0.000 1.128 195 D CA 0.610 54.340 54.000 -0.450 0.000 1.003 195 D CB -0.237 40.334 40.800 -0.382 0.000 1.110 195 D HN 0.452 nan 8.370 nan 0.000 0.477 196 H N -1.295 117.448 119.070 -0.545 0.000 3.012 196 H HA 0.311 4.867 4.556 -0.001 0.000 0.367 196 H C -2.500 172.697 175.328 -0.218 0.000 1.211 196 H CA -1.723 53.958 56.048 -0.611 0.000 1.139 196 H CB 1.536 30.487 29.762 -1.351 0.000 1.838 196 H HN -0.127 nan 8.280 nan 0.000 0.550 197 P HA 0.248 nan 4.420 nan 0.000 0.264 197 P C -1.201 176.389 177.300 0.483 0.000 1.193 197 P CA 0.148 63.419 63.100 0.286 0.000 0.763 197 P CB 0.582 32.463 31.700 0.302 0.000 0.810 198 A N 3.614 126.675 122.820 0.402 0.000 2.422 198 A HA 0.602 4.921 4.320 -0.001 0.000 0.302 198 A C -1.456 176.045 177.584 -0.138 0.000 1.041 198 A CA -0.649 51.535 52.037 0.245 0.000 0.708 198 A CB 0.937 20.200 19.000 0.439 0.000 1.257 198 A HN 0.503 nan 8.150 nan 0.000 0.414 199 L N 2.257 123.079 121.223 -0.668 0.000 2.275 199 L HA 0.790 5.130 4.340 -0.001 0.000 0.288 199 L C -1.610 174.951 176.870 -0.516 0.000 1.046 199 L CA -0.211 54.266 54.840 -0.605 0.000 0.805 199 L CB 0.242 41.705 42.059 -0.994 0.000 1.193 199 L HN 0.512 nan 8.230 nan 0.000 0.426 200 F N 5.832 125.651 119.950 -0.218 0.000 2.444 200 F HA 0.525 5.051 4.527 -0.001 0.000 0.342 200 F C 0.074 175.818 175.800 -0.093 0.000 1.121 200 F CA -0.448 57.451 58.000 -0.167 0.000 0.997 200 F CB 1.462 40.380 39.000 -0.138 0.000 1.130 200 F HN 0.248 nan 8.300 nan 0.000 0.454 201 I N 5.723 126.304 120.570 0.019 0.000 2.503 201 I HA 0.290 4.460 4.170 -0.001 0.000 0.277 201 I C -2.614 173.537 176.117 0.057 0.000 1.078 201 I CA -1.897 59.423 61.300 0.033 0.000 1.184 201 I CB 0.942 38.911 38.000 -0.051 0.000 1.353 201 I HN 0.257 nan 8.210 nan 0.000 0.490 202 P HA 0.227 nan 4.420 nan 0.000 0.281 202 P C 0.148 177.500 177.300 0.087 0.000 1.249 202 P CA -0.278 62.882 63.100 0.100 0.000 0.810 202 P CB 0.968 32.737 31.700 0.116 0.000 1.008 203 G N 0.548 109.398 108.800 0.084 0.000 2.338 203 G HA2 0.381 4.341 3.960 -0.001 0.000 0.298 203 G HA3 0.381 4.341 3.960 -0.001 0.000 0.298 203 G C 1.228 176.179 174.900 0.086 0.000 1.140 203 G CA -0.421 44.724 45.100 0.076 0.000 0.860 203 G HN 0.577 nan 8.290 nan 0.000 0.470 204 G N 1.613 110.457 108.800 0.074 0.000 2.479 204 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.220 204 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.220 204 G C 1.007 175.947 174.900 0.066 0.000 1.115 204 G CA 0.341 45.480 45.100 0.065 0.000 0.757 204 G HN 0.547 nan 8.290 nan 0.000 0.560 205 N N -0.077 118.667 118.700 0.073 0.000 2.380 205 N HA 0.176 4.915 4.740 -0.001 0.000 0.255 205 N C -0.465 175.104 175.510 0.098 0.000 1.158 205 N CA 0.037 53.132 53.050 0.075 0.000 0.878 205 N CB 1.098 39.625 38.487 0.068 0.000 1.138 205 N HN 0.184 nan 8.380 nan 0.000 0.509 206 S N 0.948 116.718 115.700 0.117 0.000 2.542 206 S HA 0.540 5.009 4.470 -0.001 0.000 0.293 206 S C -2.154 172.549 174.600 0.171 0.000 1.089 206 S CA -1.304 56.995 58.200 0.165 0.000 0.961 206 S CB 1.927 65.246 63.200 0.200 0.000 1.062 206 S HN -0.019 nan 8.310 nan 0.000 0.483 207 P HA 0.169 nan 4.420 nan 0.000 0.261 207 P C 0.446 177.865 177.300 0.197 0.000 1.268 207 P CA 0.067 63.248 63.100 0.135 0.000 0.833 207 P CB -0.120 31.609 31.700 0.048 0.000 1.231 208 Y N 0.600 120.918 120.300 0.030 0.000 2.274 208 Y HA -0.087 4.462 4.550 -0.001 0.000 0.290 208 Y C 1.666 177.684 175.900 0.197 0.000 1.145 208 Y CA 0.914 59.016 58.100 0.003 0.000 1.203 208 Y CB 0.050 38.442 38.460 -0.112 0.000 0.984 208 Y HN -0.236 nan 8.280 nan 0.000 0.533 209 V N -0.069 120.049 119.914 0.341 0.000 2.778 209 V HA 0.144 4.264 4.120 -0.001 0.000 0.356 209 V C 0.157 176.390 176.094 0.231 0.000 1.283 209 V CA -0.349 62.115 62.300 0.274 0.000 1.247 209 V CB -0.527 31.398 31.823 0.170 0.000 1.408 209 V HN 0.177 nan 8.190 nan 0.000 0.620 210 S N -0.572 115.296 115.700 0.281 0.000 2.624 210 S HA 0.282 4.752 4.470 -0.001 0.000 0.263 210 S C 1.184 175.768 174.600 -0.026 0.000 1.287 210 S CA 0.101 58.350 58.200 0.081 0.000 0.990 210 S CB 1.490 64.697 63.200 0.012 0.000 0.950 210 S HN 0.393 nan 8.310 nan 0.000 0.561 211 E N 1.040 121.196 120.200 -0.074 0.000 2.187 211 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 211 E C 2.114 178.613 176.600 -0.168 0.000 1.004 211 E CA 2.021 58.364 56.400 -0.095 0.000 0.813 211 E CB -0.421 29.233 29.700 -0.076 0.000 0.736 211 E HN 0.754 nan 8.360 nan 0.000 0.468 212 Q N -0.648 118.955 119.800 -0.328 0.000 2.500 212 Q HA -0.175 4.165 4.340 -0.001 0.000 0.213 212 Q C 0.582 176.334 176.000 -0.412 0.000 0.974 212 Q CA 1.133 56.692 55.803 -0.408 0.000 0.918 212 Q CB -0.326 28.101 28.738 -0.519 0.000 0.980 212 Q HN 0.492 nan 8.270 nan 0.000 0.505 213 Y N -0.058 120.209 120.300 -0.054 0.000 2.467 213 Y HA 0.341 4.890 4.550 -0.000 0.000 0.250 213 Y C 2.189 178.025 175.900 -0.106 0.000 1.155 213 Y CA -0.667 57.376 58.100 -0.095 0.000 1.249 213 Y CB 0.067 38.456 38.460 -0.120 0.000 1.146 213 Y HN 0.029 nan 8.280 nan 0.000 0.524 214 R N 0.915 121.417 120.500 0.004 0.000 2.091 214 R HA -0.162 4.178 4.340 -0.001 0.000 0.238 214 R C 1.319 177.598 176.300 -0.034 0.000 1.136 214 R CA 2.146 58.224 56.100 -0.036 0.000 0.959 214 R CB -0.071 30.202 30.300 -0.047 0.000 0.856 214 R HN 0.177 nan 8.270 nan 0.000 0.437 215 D N 0.396 120.784 120.400 -0.021 0.000 2.092 215 D HA -0.157 4.482 4.640 -0.001 0.000 0.193 215 D C 1.450 177.749 176.300 -0.001 0.000 0.994 215 D CA 1.427 55.419 54.000 -0.012 0.000 0.828 215 D CB -0.394 40.401 40.800 -0.009 0.000 0.963 215 D HN 0.244 nan 8.370 nan 0.000 0.450 216 D N 0.119 120.525 120.400 0.010 0.000 2.144 216 D HA -0.088 4.551 4.640 -0.001 0.000 0.200 216 D C 2.200 178.505 176.300 0.008 0.000 0.978 216 D CA 0.142 54.153 54.000 0.019 0.000 0.833 216 D CB -0.320 40.493 40.800 0.023 0.000 0.961 216 D HN 0.185 nan 8.370 nan 0.000 0.470 217 L N 0.203 121.407 121.223 -0.033 0.000 1.994 217 L HA -0.131 4.208 4.340 -0.001 0.000 0.208 217 L C 2.180 179.052 176.870 0.004 0.000 1.071 217 L CA 1.064 55.860 54.840 -0.072 0.000 0.745 217 L CB -0.104 41.810 42.059 -0.241 0.000 0.892 217 L HN 0.012 nan 8.230 nan 0.000 0.431 218 L N -0.476 120.733 121.223 -0.022 0.000 2.201 218 L HA -0.132 4.208 4.340 -0.001 0.000 0.212 218 L C 2.727 179.615 176.870 0.029 0.000 1.105 218 L CA 0.789 55.637 54.840 0.013 0.000 0.775 218 L CB -0.760 41.294 42.059 -0.008 0.000 0.913 218 L HN 0.343 nan 8.230 nan 0.000 0.440 219 A N -0.364 122.468 122.820 0.019 0.000 2.015 219 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 219 A C 2.177 179.756 177.584 -0.008 0.000 1.163 219 A CA 1.368 53.410 52.037 0.010 0.000 0.646 219 A CB -0.196 18.814 19.000 0.016 0.000 0.806 219 A HN 0.505 nan 8.150 nan 0.000 0.448 220 Q N -2.552 117.243 119.800 -0.008 0.000 2.373 220 Q HA 0.228 4.568 4.340 -0.001 0.000 0.210 220 Q C -0.701 175.009 176.000 -0.483 0.000 0.913 220 Q CA 0.298 56.001 55.803 -0.167 0.000 0.911 220 Q CB 0.480 29.189 28.738 -0.048 0.000 1.040 220 Q HN 0.609 nan 8.270 nan 0.000 0.521 221 F N 1.194 121.230 119.950 0.145 0.000 2.622 221 F HA 0.277 4.804 4.527 -0.001 0.000 0.338 221 F C -1.847 174.027 175.800 0.124 0.000 1.334 221 F CA -2.225 55.909 58.000 0.224 0.000 1.179 221 F CB 1.438 40.632 39.000 0.324 0.000 1.471 221 F HN -0.082 nan 8.300 nan 0.000 0.576 222 P HA -0.225 nan 4.420 nan 0.000 0.216 222 P C 0.388 177.749 177.300 0.102 0.000 1.150 222 P CA 1.605 64.756 63.100 0.084 0.000 0.843 222 P CB 0.343 32.059 31.700 0.027 0.000 0.787 223 Q N -0.542 119.350 119.800 0.153 0.000 2.237 223 Q HA 0.406 4.745 4.340 -0.001 0.000 0.252 223 Q C 0.314 176.444 176.000 0.217 0.000 0.877 223 Q CA -0.619 55.270 55.803 0.143 0.000 1.011 223 Q CB 0.262 29.059 28.738 0.098 0.000 1.118 223 Q HN 0.146 nan 8.270 nan 0.000 0.458 224 A N 1.505 124.471 122.820 0.243 0.000 2.477 224 A HA 0.268 4.588 4.320 -0.001 0.000 0.246 224 A C -0.099 177.581 177.584 0.161 0.000 1.078 224 A CA 0.141 52.337 52.037 0.266 0.000 0.770 224 A CB 0.322 19.362 19.000 0.067 0.000 1.011 224 A HN 0.346 nan 8.150 nan 0.000 0.494 225 R N 0.976 121.590 120.500 0.190 0.000 2.534 225 R HA 0.622 4.962 4.340 -0.001 0.000 0.301 225 R C -0.599 175.782 176.300 0.137 0.000 0.961 225 R CA -0.325 55.846 56.100 0.119 0.000 0.871 225 R CB 2.262 32.622 30.300 0.099 0.000 1.170 225 R HN 0.816 nan 8.270 nan 0.000 0.446 226 A N 2.037 124.915 122.820 0.097 0.000 2.342 226 A HA 0.418 4.737 4.320 -0.001 0.000 0.323 226 A C -1.243 176.411 177.584 0.116 0.000 1.125 226 A CA -0.548 51.557 52.037 0.113 0.000 0.785 226 A CB 1.060 20.094 19.000 0.057 0.000 1.221 226 A HN 0.756 nan 8.150 nan 0.000 0.463 227 H N 2.933 122.026 119.070 0.038 0.000 2.854 227 H HA 0.401 4.956 4.556 -0.001 0.000 0.275 227 H C -1.441 173.904 175.328 0.028 0.000 1.198 227 H CA -0.322 55.743 56.048 0.027 0.000 1.489 227 H CB 0.820 30.592 29.762 0.017 0.000 1.519 227 H HN 0.344 nan 8.280 nan 0.000 0.503 228 V N 6.304 126.292 119.914 0.123 0.000 2.555 228 V HA 0.057 4.177 4.120 -0.001 0.000 0.286 228 V C 0.775 176.975 176.094 0.178 0.000 1.044 228 V CA -0.332 62.045 62.300 0.128 0.000 1.026 228 V CB 0.904 32.759 31.823 0.053 0.000 0.981 228 V HN 0.524 nan 8.190 nan 0.000 0.480 229 I N 4.645 125.312 120.570 0.162 0.000 2.291 229 I HA 0.376 4.546 4.170 -0.001 0.000 0.290 229 I C 0.804 176.972 176.117 0.084 0.000 1.050 229 I CA -0.302 61.081 61.300 0.137 0.000 1.245 229 I CB 0.703 38.757 38.000 0.091 0.000 1.405 229 I HN 0.708 nan 8.210 nan 0.000 0.478 230 A N 4.517 127.380 122.820 0.072 0.000 2.498 230 A HA 0.452 4.771 4.320 -0.001 0.000 0.239 230 A C 1.348 178.959 177.584 0.045 0.000 1.068 230 A CA 0.567 52.634 52.037 0.050 0.000 0.766 230 A CB -0.143 18.880 19.000 0.039 0.000 1.003 230 A HN 1.338 nan 8.150 nan 0.000 0.497 231 G N 0.065 108.890 108.800 0.041 0.000 2.179 231 G HA2 0.193 4.153 3.960 -0.001 0.000 0.257 231 G HA3 0.193 4.153 3.960 -0.001 0.000 0.257 231 G C 0.328 175.252 174.900 0.040 0.000 1.010 231 G CA 0.656 45.778 45.100 0.038 0.000 0.736 231 G HN 2.239 nan 8.290 nan 0.000 0.513 232 A N -0.838 122.010 122.820 0.047 0.000 2.365 232 A HA 0.961 5.281 4.320 -0.001 0.000 0.318 232 A C 0.793 178.416 177.584 0.065 0.000 1.091 232 A CA 0.574 52.638 52.037 0.046 0.000 0.763 232 A CB 1.467 20.487 19.000 0.035 0.000 1.248 232 A HN 1.558 nan 8.150 nan 0.000 0.442 233 G N -0.748 108.100 108.800 0.080 0.000 2.509 233 G HA2 0.338 4.298 3.960 -0.001 0.000 0.269 233 G HA3 0.338 4.298 3.960 -0.001 0.000 0.269 233 G C 0.746 175.718 174.900 0.120 0.000 1.416 233 G CA 0.363 45.539 45.100 0.127 0.000 1.052 233 G HN 0.970 nan 8.290 nan 0.000 0.542 234 H N -1.177 117.899 119.070 0.010 0.000 2.387 234 H HA -0.035 4.521 4.556 -0.001 0.000 0.299 234 H C 0.735 175.903 175.328 -0.267 0.000 1.099 234 H CA 1.119 57.007 56.048 -0.268 0.000 1.315 234 H CB 0.032 29.426 29.762 -0.614 0.000 1.380 234 H HN 0.370 nan 8.280 nan 0.000 0.513 235 W N 1.799 122.945 121.300 -0.257 0.000 1.603 235 W HA 0.175 4.835 4.660 -0.001 0.000 0.392 235 W C 0.787 177.004 176.519 -0.503 0.000 0.661 235 W CA -0.178 56.827 57.345 -0.566 0.000 2.021 235 W CB 0.032 29.127 29.460 -0.609 0.000 1.759 235 W HN 0.074 nan 8.180 nan 0.000 0.334 236 V N 0.607 120.420 119.914 -0.169 0.000 2.324 236 V HA -0.388 3.732 4.120 -0.001 0.000 0.250 236 V C 2.705 178.743 176.094 -0.093 0.000 1.060 236 V CA 2.367 64.622 62.300 -0.074 0.000 1.042 236 V CB -0.989 30.825 31.823 -0.015 0.000 0.650 236 V HN 0.494 nan 8.190 nan 0.000 0.450 237 H N 0.950 119.922 119.070 -0.163 0.000 2.491 237 H HA 0.060 4.615 4.556 -0.001 0.000 0.290 237 H C 2.152 177.435 175.328 -0.075 0.000 1.050 237 H CA 1.612 57.587 56.048 -0.121 0.000 1.309 237 H CB -0.522 29.149 29.762 -0.151 0.000 1.392 237 H HN 0.443 nan 8.280 nan 0.000 0.554 238 A N 1.275 123.754 122.820 -0.567 0.000 1.970 238 A HA -0.064 4.255 4.320 -0.001 0.000 0.216 238 A C 2.232 179.722 177.584 -0.156 0.000 1.170 238 A CA 0.918 52.759 52.037 -0.327 0.000 0.645 238 A CB -0.066 18.709 19.000 -0.375 0.000 0.816 238 A HN 0.493 nan 8.150 nan 0.000 0.447 239 E N -0.584 119.539 120.200 -0.127 0.000 2.075 239 E HA 0.024 4.374 4.350 -0.001 0.000 0.190 239 E C 0.039 176.618 176.600 -0.035 0.000 0.969 239 E CA 0.567 56.931 56.400 -0.060 0.000 0.815 239 E CB 0.136 29.817 29.700 -0.032 0.000 0.776 239 E HN 0.128 nan 8.360 nan 0.000 0.457 240 K N 1.062 121.443 120.400 -0.031 0.000 3.022 240 K HA 0.178 4.497 4.320 -0.001 0.000 0.178 240 K C -2.199 174.395 176.600 -0.011 0.000 1.089 240 K CA -1.465 54.815 56.287 -0.012 0.000 0.916 240 K CB 1.275 33.777 32.500 0.002 0.000 1.159 240 K HN 0.028 nan 8.250 nan 0.000 0.592 241 P HA -0.227 nan 4.420 nan 0.000 0.216 241 P C 0.810 178.106 177.300 -0.005 0.000 1.150 241 P CA 1.451 64.552 63.100 0.003 0.000 0.837 241 P CB 0.293 31.998 31.700 0.008 0.000 0.786 242 D N 0.948 121.346 120.400 -0.005 0.000 2.097 242 D HA -0.152 4.487 4.640 -0.001 0.000 0.195 242 D C 1.989 178.280 176.300 -0.016 0.000 0.989 242 D CA 1.602 55.599 54.000 -0.005 0.000 0.827 242 D CB -1.085 39.717 40.800 0.003 0.000 0.966 242 D HN 0.149 nan 8.370 nan 0.000 0.456 243 A N 0.996 123.807 122.820 -0.015 0.000 1.902 243 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 243 A C 2.696 180.219 177.584 -0.102 0.000 1.181 243 A CA 1.656 53.675 52.037 -0.029 0.000 0.623 243 A CB -0.852 18.152 19.000 0.007 0.000 0.818 243 A HN 0.200 nan 8.150 nan 0.000 0.443 244 V N -0.054 119.813 119.914 -0.078 0.000 2.343 244 V HA -0.241 3.878 4.120 -0.001 0.000 0.247 244 V C 2.546 178.578 176.094 -0.104 0.000 1.051 244 V CA 1.922 64.160 62.300 -0.104 0.000 1.036 244 V CB -0.710 31.086 31.823 -0.046 0.000 0.654 244 V HN 0.566 nan 8.190 nan 0.000 0.451 245 L N -0.708 120.477 121.223 -0.063 0.000 2.093 245 L HA -0.140 4.199 4.340 -0.001 0.000 0.208 245 L C 2.796 179.638 176.870 -0.047 0.000 1.085 245 L CA 1.472 56.283 54.840 -0.048 0.000 0.755 245 L CB -0.529 41.515 42.059 -0.025 0.000 0.904 245 L HN 0.234 nan 8.230 nan 0.000 0.435 246 R N -0.220 120.248 120.500 -0.054 0.000 2.081 246 R HA -0.147 4.193 4.340 -0.001 0.000 0.235 246 R C 2.391 178.658 176.300 -0.056 0.000 1.131 246 R CA 1.379 57.459 56.100 -0.033 0.000 0.960 246 R CB -0.475 29.817 30.300 -0.014 0.000 0.856 246 R HN 0.360 nan 8.270 nan 0.000 0.436 247 A N 1.310 124.021 122.820 -0.181 0.000 1.873 247 A HA -0.116 4.203 4.320 -0.001 0.000 0.215 247 A C 2.167 179.718 177.584 -0.056 0.000 1.186 247 A CA 1.067 52.963 52.037 -0.235 0.000 0.616 247 A CB -0.436 18.199 19.000 -0.607 0.000 0.823 247 A HN 0.153 nan 8.150 nan 0.000 0.442 248 I N -0.857 119.679 120.570 -0.057 0.000 2.163 248 I HA -0.288 3.882 4.170 -0.001 0.000 0.243 248 I C 2.797 178.953 176.117 0.064 0.000 1.085 248 I CA 1.533 62.844 61.300 0.018 0.000 1.347 248 I CB -0.358 37.623 38.000 -0.031 0.000 1.044 248 I HN 0.293 nan 8.210 nan 0.000 0.408 249 R N 0.123 120.636 120.500 0.021 0.000 2.115 249 R HA -0.153 4.186 4.340 -0.001 0.000 0.230 249 R C 2.425 178.747 176.300 0.036 0.000 1.111 249 R CA 0.985 57.099 56.100 0.023 0.000 0.976 249 R CB -0.344 29.968 30.300 0.020 0.000 0.870 249 R HN 0.343 nan 8.270 nan 0.000 0.445 250 R N 0.103 120.643 120.500 0.068 0.000 2.081 250 R HA -0.212 4.128 4.340 -0.001 0.000 0.235 250 R C 2.100 178.458 176.300 0.098 0.000 1.131 250 R CA 1.614 57.769 56.100 0.092 0.000 0.960 250 R CB -0.342 30.032 30.300 0.123 0.000 0.856 250 R HN 0.238 nan 8.270 nan 0.000 0.436 251 Y N 1.132 121.429 120.300 -0.004 0.000 2.200 251 Y HA -0.105 4.445 4.550 -0.001 0.000 0.290 251 Y C 1.798 177.682 175.900 -0.026 0.000 1.137 251 Y CA 1.468 59.567 58.100 -0.002 0.000 1.163 251 Y CB -0.287 38.176 38.460 0.004 0.000 0.988 251 Y HN 0.019 nan 8.280 nan 0.000 0.518 252 L N 0.241 121.359 121.223 -0.175 0.000 2.093 252 L HA -0.222 4.117 4.340 -0.001 0.000 0.208 252 L C 1.934 178.663 176.870 -0.234 0.000 1.085 252 L CA 1.291 55.973 54.840 -0.263 0.000 0.755 252 L CB -0.640 41.361 42.059 -0.097 0.000 0.904 252 L HN 0.253 nan 8.230 nan 0.000 0.435 253 N N 0.658 119.225 118.700 -0.222 0.000 2.396 253 N HA -0.127 4.612 4.740 -0.001 0.000 0.180 253 N C -0.011 175.153 175.510 -0.577 0.000 1.028 253 N CA 1.169 53.970 53.050 -0.416 0.000 0.893 253 N CB -0.626 37.585 38.487 -0.460 0.000 0.967 253 N HN 0.458 nan 8.380 nan 0.000 0.440 254 D N -0.206 119.986 120.400 -0.346 0.000 2.755 254 D HA -0.233 4.407 4.640 -0.001 0.000 0.227 254 D C -0.290 175.902 176.300 -0.181 0.000 1.211 254 D CA 0.755 54.627 54.000 -0.213 0.000 0.663 254 D CB -1.886 38.801 40.800 -0.188 0.000 0.983 254 D HN 0.330 nan 8.370 nan 0.000 0.407 255 H N 0.000 119.078 119.070 0.013 0.000 2.539 255 H HA 0.000 4.555 4.556 -0.001 0.000 0.296 255 H CA 0.000 56.057 56.048 0.015 0.000 1.023 255 H CB 0.000 29.772 29.762 0.017 0.000 1.292 255 H HN 0.000 nan 8.280 nan 0.000 0.496