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 3fba_1_A DATA FIRST_RESID -1 DATA SEQUENCE LEMRIGHGFD VHAFGGEGPI IIGGVRIPYE KGLLAHSDGD VALHALTDAL DATA SEQUENCE LGAAALGDIG KLFPDTDPAF KGADSRELLR EAWRRIQAKG YTLGNVDVTI DATA SEQUENCE IAQAPKMLPH IPQMRVFIAE DLGCHMDDVN VKATTTEKLG FTGRGEGIAC DATA SEQUENCE EAVALLIK 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -1 L C 0.000 176.895 176.870 0.042 0.000 1.165 -1 L CA 0.000 54.860 54.840 0.033 0.000 0.813 -1 L CB 0.000 42.079 42.059 0.034 0.000 0.961 0 E N 5.429 125.659 120.200 0.051 0.000 2.227 0 E HA 0.468 4.818 4.350 0.000 0.000 0.282 0 E C -1.186 175.472 176.600 0.096 0.000 1.015 0 E CA -0.583 55.857 56.400 0.067 0.000 0.823 0 E CB 1.142 30.883 29.700 0.068 0.000 1.081 0 E HN 0.633 nan 8.360 nan 0.000 0.396 1 M N 3.962 123.610 119.600 0.080 0.000 2.436 1 M HA 0.473 4.953 4.480 0.000 0.000 0.331 1 M C -0.241 176.098 176.300 0.064 0.000 1.135 1 M CA -0.620 54.727 55.300 0.079 0.000 0.987 1 M CB 2.067 34.702 32.600 0.057 0.000 1.687 1 M HN 0.308 nan 8.290 nan 0.000 0.445 2 R N 1.847 122.373 120.500 0.044 0.000 2.575 2 R HA 0.641 4.981 4.340 0.000 0.000 0.293 2 R C -1.294 174.997 176.300 -0.014 0.000 0.983 2 R CA -0.690 55.411 56.100 0.003 0.000 0.887 2 R CB 2.951 33.222 30.300 -0.049 0.000 1.184 2 R HN 0.717 nan 8.270 nan 0.000 0.445 3 I N 1.215 121.784 120.570 -0.002 0.000 2.498 3 I HA 0.638 4.808 4.170 0.000 0.000 0.301 3 I C -0.320 175.804 176.117 0.011 0.000 0.984 3 I CA -0.159 61.147 61.300 0.010 0.000 1.204 3 I CB 1.603 39.616 38.000 0.022 0.000 1.362 3 I HN 0.766 nan 8.210 nan 0.000 0.471 4 G N 5.105 113.923 108.800 0.029 0.000 2.667 4 G HA2 0.365 4.325 3.960 0.000 0.000 0.298 4 G HA3 0.365 4.325 3.960 0.000 0.000 0.298 4 G C -2.038 172.923 174.900 0.102 0.000 1.377 4 G CA -0.334 44.795 45.100 0.049 0.000 0.964 4 G HN 0.712 nan 8.290 nan 0.000 0.493 5 H N -0.071 119.011 119.070 0.020 0.000 2.690 5 H HA 0.765 5.321 4.556 0.000 0.000 0.368 5 H C -0.701 174.661 175.328 0.058 0.000 1.150 5 H CA -0.295 55.776 56.048 0.037 0.000 1.174 5 H CB 2.238 32.020 29.762 0.034 0.000 1.684 5 H HN 0.891 nan 8.280 nan 0.000 0.538 6 G N 2.480 110.920 108.800 -0.600 0.000 2.659 6 G HA2 0.474 4.434 3.960 0.000 0.000 0.296 6 G HA3 0.474 4.434 3.960 0.000 0.000 0.296 6 G C -2.337 172.369 174.900 -0.324 0.000 1.369 6 G CA -0.596 44.321 45.100 -0.306 0.000 0.937 6 G HN 0.417 nan 8.290 nan 0.000 0.485 7 F N 0.843 120.680 119.950 -0.190 0.000 2.608 7 F HA 0.695 5.222 4.527 0.000 0.000 0.309 7 F C -1.785 173.991 175.800 -0.040 0.000 1.103 7 F CA -0.720 57.231 58.000 -0.082 0.000 0.954 7 F CB 2.802 41.830 39.000 0.048 0.000 1.267 7 F HN 0.527 nan 8.300 nan 0.000 0.444 8 D N 3.198 123.088 120.400 -0.850 0.000 2.736 8 D HA 0.669 5.309 4.640 0.000 0.000 0.223 8 D C -1.903 173.980 176.300 -0.694 0.000 1.231 8 D CA -0.130 53.523 54.000 -0.578 0.000 0.818 8 D CB 2.720 43.369 40.800 -0.252 0.000 1.587 8 D HN 0.384 nan 8.370 nan 0.000 0.463 9 V N 3.332 122.937 119.914 -0.515 0.000 2.760 9 V HA 0.539 4.659 4.120 0.000 0.000 0.309 9 V C -0.982 174.814 176.094 -0.498 0.000 1.077 9 V CA -0.665 61.415 62.300 -0.366 0.000 0.910 9 V CB 2.211 33.926 31.823 -0.179 0.000 1.008 9 V HN 0.613 nan 8.190 nan 0.000 0.424 10 H N 1.790 120.780 119.070 -0.134 0.000 2.806 10 H HA 0.730 5.286 4.556 0.000 0.000 0.367 10 H C -0.063 175.135 175.328 -0.216 0.000 1.136 10 H CA -0.248 55.710 56.048 -0.151 0.000 1.178 10 H CB 2.267 31.956 29.762 -0.120 0.000 1.718 10 H HN 0.842 nan 8.280 nan 0.000 0.540 11 A N 2.830 125.641 122.820 -0.016 0.000 2.340 11 A HA 0.460 4.780 4.320 0.000 0.000 0.268 11 A C -0.564 176.981 177.584 -0.065 0.000 1.100 11 A CA -0.331 51.665 52.037 -0.068 0.000 0.803 11 A CB 0.046 19.039 19.000 -0.012 0.000 1.043 11 A HN 0.406 nan 8.150 nan 0.000 0.488 12 F N 0.694 120.710 119.950 0.110 0.000 2.418 12 F HA 0.533 5.060 4.527 0.000 0.000 0.341 12 F C 1.167 177.006 175.800 0.065 0.000 1.120 12 F CA 0.864 58.929 58.000 0.108 0.000 1.232 12 F CB 1.309 40.404 39.000 0.158 0.000 1.175 12 F HN 0.790 nan 8.300 nan 0.000 0.569 13 G N 0.233 109.199 108.800 0.277 0.000 2.442 13 G HA2 0.557 4.517 3.960 0.000 0.000 0.296 13 G HA3 0.557 4.517 3.960 0.000 0.000 0.296 13 G C -0.668 174.288 174.900 0.094 0.000 1.564 13 G CA 0.072 45.254 45.100 0.137 0.000 0.828 13 G HN 1.194 nan 8.290 nan 0.000 0.571 14 G N -0.196 108.634 108.800 0.051 0.000 2.750 14 G HA2 0.002 3.962 3.960 0.000 0.000 0.228 14 G HA3 0.002 3.962 3.960 0.000 0.000 0.228 14 G C -0.116 174.797 174.900 0.021 0.000 1.367 14 G CA 0.088 45.205 45.100 0.028 0.000 0.871 14 G HN 0.942 nan 8.290 nan 0.000 0.560 15 E N 0.267 120.473 120.200 0.010 0.000 2.354 15 E HA 0.466 4.816 4.350 0.000 0.000 0.269 15 E C 1.246 177.857 176.600 0.018 0.000 1.036 15 E CA 0.044 56.444 56.400 -0.001 0.000 0.876 15 E CB 0.796 30.493 29.700 -0.005 0.000 1.009 15 E HN 0.903 nan 8.360 nan 0.000 0.416 16 G N 2.903 111.709 108.800 0.011 0.000 2.712 16 G HA2 0.137 4.097 3.960 0.000 0.000 0.258 16 G HA3 0.137 4.097 3.960 0.000 0.000 0.258 16 G C -1.919 173.002 174.900 0.036 0.000 1.241 16 G CA -0.690 44.439 45.100 0.048 0.000 0.923 16 G HN 0.378 nan 8.290 nan 0.000 0.548 17 P HA 0.452 nan 4.420 nan 0.000 0.302 17 P C -0.169 177.179 177.300 0.079 0.000 1.307 17 P CA -0.483 62.656 63.100 0.066 0.000 0.754 17 P CB 0.935 32.656 31.700 0.035 0.000 1.298 18 I N -3.118 117.496 120.570 0.073 0.000 2.846 18 I HA 0.559 4.729 4.170 0.000 0.000 0.307 18 I C -0.526 175.588 176.117 -0.004 0.000 1.053 18 I CA -1.418 59.918 61.300 0.060 0.000 1.050 18 I CB 1.972 40.037 38.000 0.108 0.000 1.239 18 I HN -0.004 nan 8.210 nan 0.000 0.439 19 I N 5.500 126.058 120.570 -0.020 0.000 2.355 19 I HA 0.462 4.632 4.170 0.000 0.000 0.288 19 I C -0.676 175.408 176.117 -0.055 0.000 0.999 19 I CA -0.415 60.859 61.300 -0.044 0.000 1.163 19 I CB 1.321 39.286 38.000 -0.057 0.000 1.316 19 I HN 0.438 nan 8.210 nan 0.000 0.454 20 I N 4.407 124.944 120.570 -0.055 0.000 2.478 20 I HA 0.337 4.507 4.170 0.000 0.000 0.287 20 I C 0.982 177.086 176.117 -0.021 0.000 1.042 20 I CA -0.360 60.909 61.300 -0.052 0.000 1.067 20 I CB 1.320 39.287 38.000 -0.055 0.000 1.233 20 I HN 0.871 nan 8.210 nan 0.000 0.431 21 G N 4.550 113.334 108.800 -0.028 0.000 2.225 21 G HA2 -0.116 3.844 3.960 0.000 0.000 0.267 21 G HA3 -0.116 3.844 3.960 0.000 0.000 0.267 21 G C 1.048 176.018 174.900 0.118 0.000 1.024 21 G CA 0.798 45.909 45.100 0.018 0.000 0.784 21 G HN 1.673 nan 8.290 nan 0.000 0.507 22 G N -3.063 105.762 108.800 0.043 0.000 2.268 22 G HA2 -0.092 3.868 3.960 0.000 0.000 0.240 22 G HA3 -0.092 3.868 3.960 0.000 0.000 0.240 22 G C 0.534 175.533 174.900 0.165 0.000 1.010 22 G CA 0.453 45.558 45.100 0.009 0.000 0.618 22 G HN 1.659 nan 8.290 nan 0.000 0.516 23 V N 2.175 122.233 119.914 0.239 0.000 2.498 23 V HA 0.465 4.585 4.120 0.000 0.000 0.279 23 V C 1.090 177.197 176.094 0.021 0.000 1.048 23 V CA -0.488 61.927 62.300 0.191 0.000 0.967 23 V CB 1.531 33.409 31.823 0.091 0.000 0.988 23 V HN 0.458 nan 8.190 nan 0.000 0.473 24 R N 4.994 125.509 120.500 0.024 0.000 2.248 24 R HA 0.449 4.789 4.340 0.000 0.000 0.328 24 R C -0.971 175.269 176.300 -0.099 0.000 1.067 24 R CA -0.186 55.900 56.100 -0.024 0.000 0.924 24 R CB 0.184 30.491 30.300 0.012 0.000 1.013 24 R HN 0.680 nan 8.270 nan 0.000 0.454 25 I N 7.541 128.017 120.570 -0.156 0.000 2.404 25 I HA 0.350 4.520 4.170 0.000 0.000 0.293 25 I C -1.963 174.124 176.117 -0.049 0.000 0.992 25 I CA -2.692 58.450 61.300 -0.264 0.000 1.149 25 I CB 2.210 39.947 38.000 -0.438 0.000 1.315 25 I HN 0.496 nan 8.210 nan 0.000 0.446 26 P HA 0.164 nan 4.420 nan 0.000 0.276 26 P C -1.508 175.899 177.300 0.178 0.000 1.230 26 P CA 0.109 63.260 63.100 0.085 0.000 0.776 26 P CB 0.879 32.627 31.700 0.080 0.000 0.888 27 Y N 0.783 121.068 120.300 -0.026 0.000 2.592 27 Y HA 0.103 4.653 4.550 0.000 0.000 0.334 27 Y C 1.182 177.038 175.900 -0.073 0.000 1.136 27 Y CA -0.845 57.222 58.100 -0.056 0.000 1.042 27 Y CB 1.430 39.850 38.460 -0.066 0.000 1.325 27 Y HN 0.424 nan 8.280 nan 0.000 0.457 28 E N 1.467 121.246 120.200 -0.703 0.000 2.110 28 E HA -0.052 4.298 4.350 0.000 0.000 0.193 28 E C -0.363 175.986 176.600 -0.418 0.000 0.988 28 E CA 1.236 57.313 56.400 -0.537 0.000 0.804 28 E CB 0.172 29.535 29.700 -0.562 0.000 0.745 28 E HN 0.340 nan 8.360 nan 0.000 0.458 29 K N 0.368 120.451 120.400 -0.528 0.000 2.258 29 K HA 0.525 4.845 4.320 0.000 0.000 0.236 29 K C 0.128 176.801 176.600 0.121 0.000 1.008 29 K CA -0.519 55.678 56.287 -0.151 0.000 0.869 29 K CB 1.883 34.295 32.500 -0.145 0.000 1.171 29 K HN 0.093 nan 8.250 nan 0.000 0.447 30 G N 0.327 109.232 108.800 0.174 0.000 2.642 30 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 30 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 30 G C -0.964 174.127 174.900 0.319 0.000 1.345 30 G CA -0.839 44.393 45.100 0.221 0.000 1.043 30 G HN 0.321 nan 8.290 nan 0.000 0.528 31 L N 0.412 121.737 121.223 0.169 0.000 2.313 31 L HA 0.375 4.715 4.340 0.000 0.000 0.283 31 L C -0.186 176.659 176.870 -0.042 0.000 1.013 31 L CA -0.563 54.315 54.840 0.064 0.000 0.816 31 L CB 1.768 43.813 42.059 -0.024 0.000 1.236 31 L HN 0.231 nan 8.230 nan 0.000 0.419 32 L N 4.190 125.386 121.223 -0.044 0.000 2.477 32 L HA 0.499 4.839 4.340 0.000 0.000 0.272 32 L C 0.323 177.050 176.870 -0.238 0.000 1.157 32 L CA 0.182 54.963 54.840 -0.098 0.000 0.889 32 L CB 0.340 42.369 42.059 -0.051 0.000 1.158 32 L HN 0.786 nan 8.230 nan 0.000 0.473 33 A N 1.781 124.432 122.820 -0.281 0.000 2.599 33 A HA 0.390 4.710 4.320 0.000 0.000 0.294 33 A C -0.152 177.280 177.584 -0.254 0.000 1.055 33 A CA -0.648 51.160 52.037 -0.383 0.000 0.683 33 A CB 0.596 19.194 19.000 -0.669 0.000 1.278 33 A HN 0.790 nan 8.150 nan 0.000 0.412 34 H N 0.814 119.852 119.070 -0.053 0.000 2.321 34 H HA -0.036 4.520 4.556 0.000 0.000 0.300 34 H C 1.942 177.262 175.328 -0.014 0.000 1.087 34 H CA 2.269 58.307 56.048 -0.017 0.000 1.319 34 H CB 0.108 29.874 29.762 0.006 0.000 1.379 34 H HN 0.774 nan 8.280 nan 0.000 0.501 35 S N 0.825 116.592 115.700 0.111 0.000 2.598 35 S HA -0.055 4.415 4.470 0.000 0.000 0.267 35 S C 1.210 175.818 174.600 0.013 0.000 1.189 35 S CA -0.135 58.116 58.200 0.085 0.000 1.010 35 S CB 0.426 63.734 63.200 0.180 0.000 1.084 35 S HN 0.487 nan 8.310 nan 0.000 0.541 36 D N -0.987 119.416 120.400 0.005 0.000 2.378 36 D HA 0.121 4.761 4.640 0.000 0.000 0.222 36 D C 1.334 177.592 176.300 -0.070 0.000 0.980 36 D CA 0.817 54.793 54.000 -0.040 0.000 0.907 36 D CB -1.191 39.575 40.800 -0.056 0.000 0.899 36 D HN 1.205 nan 8.370 nan 0.000 0.527 37 G N 0.553 109.321 108.800 -0.053 0.000 2.147 37 G HA2 -0.290 3.670 3.960 0.000 0.000 0.244 37 G HA3 -0.290 3.670 3.960 0.000 0.000 0.244 37 G C -0.146 174.753 174.900 -0.002 0.000 1.005 37 G CA 0.117 45.118 45.100 -0.164 0.000 0.713 37 G HN 0.518 nan 8.290 nan 0.000 0.515 38 D N 0.706 121.040 120.400 -0.111 0.000 2.489 38 D HA 0.296 4.936 4.640 0.000 0.000 0.237 38 D C 1.756 177.919 176.300 -0.228 0.000 1.212 38 D CA 0.254 54.135 54.000 -0.198 0.000 1.058 38 D CB 0.582 41.218 40.800 -0.275 0.000 1.098 38 D HN 0.072 nan 8.370 nan 0.000 0.509 39 V N 4.011 123.942 119.914 0.028 0.000 2.317 39 V HA -0.338 3.782 4.120 0.000 0.000 0.251 39 V C 2.338 178.401 176.094 -0.052 0.000 1.065 39 V CA 2.455 64.795 62.300 0.065 0.000 1.049 39 V CB -0.363 31.467 31.823 0.010 0.000 0.651 39 V HN 0.663 nan 8.190 nan 0.000 0.450 40 A N -1.037 121.731 122.820 -0.086 0.000 1.929 40 A HA -0.066 4.254 4.320 0.000 0.000 0.216 40 A C 2.114 179.641 177.584 -0.095 0.000 1.176 40 A CA 1.488 53.474 52.037 -0.084 0.000 0.628 40 A CB -0.366 18.595 19.000 -0.065 0.000 0.816 40 A HN 0.527 nan 8.150 nan 0.000 0.444 41 L N -1.598 119.535 121.223 -0.149 0.000 2.179 41 L HA -0.115 4.225 4.340 0.000 0.000 0.208 41 L C 2.431 179.229 176.870 -0.120 0.000 1.096 41 L CA 1.148 55.894 54.840 -0.157 0.000 0.779 41 L CB -0.715 41.222 42.059 -0.202 0.000 0.922 41 L HN 0.522 nan 8.230 nan 0.000 0.443 42 H N -0.224 118.825 119.070 -0.034 0.000 2.293 42 H HA -0.115 4.441 4.556 0.000 0.000 0.300 42 H C 2.390 177.691 175.328 -0.044 0.000 1.082 42 H CA 1.161 57.194 56.048 -0.026 0.000 1.308 42 H CB 0.015 29.769 29.762 -0.013 0.000 1.375 42 H HN 0.349 nan 8.280 nan 0.000 0.495 43 A N 0.876 123.723 122.820 0.046 0.000 1.940 43 A HA -0.165 4.155 4.320 0.000 0.000 0.219 43 A C 2.262 179.820 177.584 -0.044 0.000 1.176 43 A CA 1.511 53.525 52.037 -0.038 0.000 0.631 43 A CB -0.618 18.317 19.000 -0.109 0.000 0.814 43 A HN 0.344 nan 8.150 nan 0.000 0.446 44 L N -0.304 120.896 121.223 -0.039 0.000 2.027 44 L HA -0.083 4.257 4.340 0.000 0.000 0.206 44 L C 2.442 179.303 176.870 -0.014 0.000 1.074 44 L CA 2.830 57.645 54.840 -0.043 0.000 0.745 44 L CB -1.120 40.904 42.059 -0.059 0.000 0.898 44 L HN 0.360 nan 8.230 nan 0.000 0.433 45 T N -0.436 114.127 114.554 0.015 0.000 2.684 45 T HA -0.197 4.153 4.350 0.000 0.000 0.267 45 T C 1.526 176.269 174.700 0.071 0.000 1.036 45 T CA 1.691 63.827 62.100 0.060 0.000 1.148 45 T CB -0.473 68.450 68.868 0.092 0.000 0.863 45 T HN 0.355 nan 8.240 nan 0.000 0.436 46 D N 1.037 121.473 120.400 0.060 0.000 2.182 46 D HA -0.001 4.639 4.640 0.000 0.000 0.201 46 D C 2.256 178.574 176.300 0.029 0.000 0.986 46 D CA 1.126 55.156 54.000 0.050 0.000 0.847 46 D CB -0.409 40.416 40.800 0.043 0.000 0.942 46 D HN 0.426 nan 8.370 nan 0.000 0.467 47 A N 0.095 122.915 122.820 0.001 0.000 1.897 47 A HA -0.067 4.253 4.320 0.000 0.000 0.215 47 A C 2.333 179.926 177.584 0.017 0.000 1.181 47 A CA 0.701 52.736 52.037 -0.004 0.000 0.620 47 A CB -0.648 18.329 19.000 -0.038 0.000 0.821 47 A HN 0.197 nan 8.150 nan 0.000 0.443 48 L N -0.614 120.627 121.223 0.030 0.000 1.994 48 L HA -0.192 4.148 4.340 0.000 0.000 0.208 48 L C 2.623 179.527 176.870 0.057 0.000 1.071 48 L CA 1.298 56.178 54.840 0.066 0.000 0.745 48 L CB -0.566 41.564 42.059 0.119 0.000 0.892 48 L HN 0.370 nan 8.230 nan 0.000 0.431 49 L N -0.650 120.612 121.223 0.065 0.000 2.046 49 L HA -0.155 4.185 4.340 0.000 0.000 0.208 49 L C 2.681 179.556 176.870 0.008 0.000 1.077 49 L CA 1.396 56.261 54.840 0.042 0.000 0.747 49 L CB -1.201 40.890 42.059 0.054 0.000 0.896 49 L HN 0.349 nan 8.230 nan 0.000 0.432 50 G N -0.310 108.500 108.800 0.017 0.000 2.476 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.218 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.218 50 G C 1.742 176.634 174.900 -0.014 0.000 1.164 50 G CA 0.892 46.000 45.100 0.014 0.000 0.768 50 G HN 0.485 nan 8.290 nan 0.000 0.560 51 A N 0.804 123.603 122.820 -0.035 0.000 1.972 51 A HA 0.338 4.658 4.320 0.000 0.000 0.219 51 A C 2.516 179.977 177.584 -0.204 0.000 1.169 51 A CA 1.999 53.980 52.037 -0.093 0.000 0.635 51 A CB -0.442 18.501 19.000 -0.094 0.000 0.810 51 A HN 0.902 nan 8.150 nan 0.000 0.446 52 A N -1.486 121.207 122.820 -0.211 0.000 2.302 52 A HA 0.519 4.839 4.320 0.000 0.000 0.219 52 A C 1.336 178.895 177.584 -0.042 0.000 1.243 52 A CA 0.966 52.848 52.037 -0.259 0.000 0.856 52 A CB -1.124 17.766 19.000 -0.184 0.000 0.893 52 A HN 1.944 nan 8.150 nan 0.000 0.491 53 A N -1.157 121.645 122.820 -0.031 0.000 2.704 53 A HA -0.176 4.144 4.320 0.000 0.000 0.299 53 A C 0.695 178.282 177.584 0.005 0.000 1.507 53 A CA 1.329 53.367 52.037 0.002 0.000 0.776 53 A CB -2.206 16.806 19.000 0.020 0.000 1.027 53 A HN 0.692 nan 8.150 nan 0.000 0.475 54 L N -1.347 119.873 121.223 -0.004 0.000 2.818 54 L HA 0.476 4.816 4.340 0.000 0.000 0.243 54 L C 1.706 178.558 176.870 -0.030 0.000 1.185 54 L CA 0.483 55.313 54.840 -0.017 0.000 0.988 54 L CB -0.216 41.833 42.059 -0.018 0.000 1.292 54 L HN 1.324 nan 8.230 nan 0.000 0.519 55 G N 1.209 110.000 108.800 -0.014 0.000 2.650 55 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 55 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 55 G C -0.614 174.286 174.900 0.001 0.000 1.263 55 G CA 0.103 45.195 45.100 -0.013 0.000 0.960 55 G HN 0.390 nan 8.290 nan 0.000 0.548 56 D N -0.914 119.482 120.400 -0.006 0.000 2.759 56 D HA 0.494 5.134 4.640 0.000 0.000 0.321 56 D C 1.530 177.845 176.300 0.024 0.000 1.267 56 D CA -0.204 53.809 54.000 0.022 0.000 0.933 56 D CB 0.571 41.389 40.800 0.029 0.000 1.431 56 D HN 0.495 nan 8.370 nan 0.000 0.504 57 I N 0.386 121.009 120.570 0.088 0.000 2.208 57 I HA -0.119 4.051 4.170 0.000 0.000 0.245 57 I C 2.347 178.531 176.117 0.112 0.000 1.097 57 I CA 1.945 63.362 61.300 0.195 0.000 1.363 57 I CB -0.458 37.677 38.000 0.224 0.000 1.051 57 I HN 0.632 nan 8.210 nan 0.000 0.413 58 G N 0.605 109.435 108.800 0.050 0.000 2.882 58 G HA2 -0.195 3.765 3.960 0.000 0.000 0.206 58 G HA3 -0.195 3.765 3.960 0.000 0.000 0.206 58 G C 1.473 176.363 174.900 -0.018 0.000 1.155 58 G CA 0.556 45.669 45.100 0.021 0.000 0.800 58 G HN 0.337 nan 8.290 nan 0.000 0.524 59 K N -1.014 119.352 120.400 -0.057 0.000 2.425 59 K HA 0.367 4.687 4.320 0.000 0.000 0.201 59 K C 1.644 178.129 176.600 -0.192 0.000 1.128 59 K CA 0.076 56.309 56.287 -0.090 0.000 1.000 59 K CB 0.021 32.481 32.500 -0.066 0.000 0.961 59 K HN 0.100 nan 8.250 nan 0.000 0.555 60 L N -0.265 120.753 121.223 -0.341 0.000 2.286 60 L HA 0.408 4.748 4.340 0.000 0.000 0.203 60 L C -0.277 176.026 176.870 -0.945 0.000 1.068 60 L CA 0.837 55.215 54.840 -0.771 0.000 0.811 60 L CB 0.340 41.678 42.059 -1.203 0.000 0.989 60 L HN 0.075 nan 8.230 nan 0.000 0.467 61 F N -0.112 119.783 119.950 -0.090 0.000 2.531 61 F HA 0.418 4.945 4.527 0.000 0.000 0.333 61 F C -2.218 173.585 175.800 0.004 0.000 1.292 61 F CA -2.683 55.284 58.000 -0.056 0.000 1.184 61 F CB -0.375 38.549 39.000 -0.126 0.000 1.426 61 F HN -0.185 nan 8.300 nan 0.000 0.559 62 P HA -0.012 nan 4.420 nan 0.000 0.260 62 P C 0.398 177.738 177.300 0.067 0.000 1.172 62 P CA 0.376 63.514 63.100 0.064 0.000 0.760 62 P CB 0.764 32.486 31.700 0.038 0.000 0.773 63 D N 1.555 121.964 120.400 0.016 0.000 2.157 63 D HA -0.272 4.368 4.640 0.000 0.000 0.191 63 D C 1.618 177.871 176.300 -0.078 0.000 1.004 63 D CA 2.526 56.487 54.000 -0.064 0.000 0.854 63 D CB -1.611 39.088 40.800 -0.169 0.000 0.936 63 D HN 0.438 nan 8.370 nan 0.000 0.446 64 T N -1.960 112.560 114.554 -0.057 0.000 2.635 64 T HA -0.139 4.211 4.350 0.000 0.000 0.267 64 T C 0.573 175.269 174.700 -0.007 0.000 1.040 64 T CA 1.785 63.860 62.100 -0.041 0.000 1.156 64 T CB -0.719 68.135 68.868 -0.023 0.000 0.863 64 T HN 0.602 nan 8.240 nan 0.000 0.430 65 D N -0.576 119.840 120.400 0.027 0.000 2.779 65 D HA 0.421 5.061 4.640 0.000 0.000 0.331 65 D C -2.754 173.613 176.300 0.112 0.000 1.331 65 D CA -1.312 52.719 54.000 0.052 0.000 0.866 65 D CB 0.684 41.502 40.800 0.030 0.000 1.409 65 D HN 0.053 nan 8.370 nan 0.000 0.486 66 P HA 0.273 nan 4.420 nan 0.000 0.233 66 P C 0.542 177.854 177.300 0.018 0.000 1.119 66 P CA 0.798 63.935 63.100 0.062 0.000 0.951 66 P CB 0.511 32.239 31.700 0.048 0.000 1.004 67 A N -1.657 121.163 122.820 0.000 0.000 2.390 67 A HA 0.436 4.756 4.320 0.000 0.000 0.232 67 A C 0.372 177.616 177.584 -0.565 0.000 1.233 67 A CA 0.009 51.844 52.037 -0.335 0.000 0.907 67 A CB -0.634 18.041 19.000 -0.542 0.000 0.967 67 A HN 0.078 nan 8.150 nan 0.000 0.512 68 F N 0.381 120.383 119.950 0.087 0.000 2.677 68 F HA 0.312 4.839 4.527 0.000 0.000 0.388 68 F C 0.266 176.091 175.800 0.042 0.000 1.400 68 F CA -0.449 57.600 58.000 0.081 0.000 1.162 68 F CB 0.645 39.764 39.000 0.198 0.000 1.135 68 F HN -0.105 nan 8.300 nan 0.000 0.516 69 K N -0.300 120.171 120.400 0.117 0.000 2.095 69 K HA 0.596 4.917 4.320 0.000 0.000 0.252 69 K C 0.947 177.578 176.600 0.051 0.000 0.977 69 K CA -0.300 56.034 56.287 0.078 0.000 0.900 69 K CB 1.236 33.761 32.500 0.042 0.000 1.060 69 K HN 0.303 nan 8.250 nan 0.000 0.449 70 G N 0.486 109.314 108.800 0.047 0.000 2.366 70 G HA2 -0.231 3.729 3.960 0.000 0.000 0.299 70 G HA3 -0.231 3.729 3.960 0.000 0.000 0.299 70 G C -0.256 174.659 174.900 0.025 0.000 1.020 70 G CA 0.517 45.637 45.100 0.033 0.000 1.026 70 G HN 0.669 nan 8.290 nan 0.000 0.512 71 A N 0.051 122.891 122.820 0.032 0.000 2.330 71 A HA 0.732 5.052 4.320 0.000 0.000 0.327 71 A C 0.170 177.749 177.584 -0.008 0.000 1.155 71 A CA 0.002 52.045 52.037 0.010 0.000 0.803 71 A CB 0.957 19.969 19.000 0.019 0.000 1.208 71 A HN 0.936 nan 8.150 nan 0.000 0.477 72 D N 1.320 121.699 120.400 -0.035 0.000 2.339 72 D HA 0.261 4.901 4.640 0.000 0.000 0.245 72 D C 0.781 177.029 176.300 -0.087 0.000 1.115 72 D CA 0.097 54.061 54.000 -0.060 0.000 0.917 72 D CB 0.914 41.664 40.800 -0.083 0.000 1.192 72 D HN 0.163 nan 8.370 nan 0.000 0.428 73 S N 0.432 116.063 115.700 -0.116 0.000 2.465 73 S HA -0.136 4.334 4.470 0.000 0.000 0.241 73 S C 1.693 176.196 174.600 -0.161 0.000 1.000 73 S CA 0.657 58.760 58.200 -0.163 0.000 0.964 73 S CB -0.252 62.732 63.200 -0.359 0.000 0.763 73 S HN 0.458 nan 8.310 nan 0.000 0.512 74 R N 0.855 121.259 120.500 -0.159 0.000 2.090 74 R HA 0.017 4.357 4.340 0.000 0.000 0.228 74 R C 2.252 178.484 176.300 -0.114 0.000 1.110 74 R CA 0.994 57.005 56.100 -0.149 0.000 0.973 74 R CB -0.150 30.031 30.300 -0.198 0.000 0.869 74 R HN 0.470 nan 8.270 nan 0.000 0.440 75 E N 0.783 120.917 120.200 -0.109 0.000 2.051 75 E HA -0.168 4.183 4.350 0.000 0.000 0.192 75 E C 2.008 178.524 176.600 -0.141 0.000 0.991 75 E CA 1.038 57.388 56.400 -0.084 0.000 0.799 75 E CB -0.035 29.631 29.700 -0.057 0.000 0.748 75 E HN 0.239 nan 8.360 nan 0.000 0.449 76 L N 0.469 121.552 121.223 -0.234 0.000 2.046 76 L HA -0.202 4.138 4.340 0.000 0.000 0.208 76 L C 2.543 179.269 176.870 -0.240 0.000 1.077 76 L CA 0.490 55.060 54.840 -0.450 0.000 0.747 76 L CB -0.382 41.412 42.059 -0.443 0.000 0.896 76 L HN 0.221 nan 8.230 nan 0.000 0.432 77 L N -0.032 121.123 121.223 -0.112 0.000 2.017 77 L HA -0.207 4.133 4.340 0.000 0.000 0.208 77 L C 2.703 179.605 176.870 0.053 0.000 1.073 77 L CA 1.771 56.597 54.840 -0.023 0.000 0.745 77 L CB -0.504 41.522 42.059 -0.054 0.000 0.894 77 L HN 0.076 nan 8.230 nan 0.000 0.432 78 R N -0.811 119.707 120.500 0.030 0.000 2.115 78 R HA -0.174 4.166 4.340 0.000 0.000 0.230 78 R C 2.194 178.586 176.300 0.153 0.000 1.111 78 R CA 1.261 57.428 56.100 0.111 0.000 0.976 78 R CB -0.221 30.116 30.300 0.062 0.000 0.870 78 R HN 0.420 nan 8.270 nan 0.000 0.445 79 E N 0.968 121.213 120.200 0.076 0.000 2.046 79 E HA -0.077 4.273 4.350 0.000 0.000 0.190 79 E C 1.763 178.477 176.600 0.191 0.000 0.982 79 E CA 1.561 58.025 56.400 0.108 0.000 0.800 79 E CB -0.191 29.519 29.700 0.016 0.000 0.756 79 E HN 0.250 nan 8.360 nan 0.000 0.449 80 A N 1.015 123.975 122.820 0.235 0.000 1.940 80 A HA -0.192 4.128 4.320 0.000 0.000 0.219 80 A C 2.266 180.005 177.584 0.257 0.000 1.176 80 A CA 1.485 53.692 52.037 0.283 0.000 0.631 80 A CB -1.407 17.765 19.000 0.287 0.000 0.814 80 A HN 0.693 nan 8.150 nan 0.000 0.446 81 W N 0.399 121.733 121.300 0.056 0.000 2.436 81 W HA -0.110 4.550 4.660 -0.000 0.000 0.284 81 W C 2.227 178.779 176.519 0.054 0.000 1.225 81 W CA 1.116 58.488 57.345 0.045 0.000 1.271 81 W CB -0.116 29.360 29.460 0.027 0.000 1.114 81 W HN 0.336 nan 8.180 nan 0.000 0.559 82 R N 0.109 120.618 120.500 0.015 0.000 2.073 82 R HA -0.148 4.192 4.340 0.000 0.000 0.234 82 R C 2.417 178.645 176.300 -0.119 0.000 1.134 82 R CA 1.805 57.855 56.100 -0.085 0.000 0.952 82 R CB -0.373 29.944 30.300 0.029 0.000 0.850 82 R HN 0.116 nan 8.270 nan 0.000 0.433 83 R N 0.169 120.648 120.500 -0.034 0.000 2.115 83 R HA -0.077 4.263 4.340 0.000 0.000 0.230 83 R C 2.235 178.500 176.300 -0.058 0.000 1.111 83 R CA 1.154 57.236 56.100 -0.031 0.000 0.976 83 R CB -0.319 29.983 30.300 0.003 0.000 0.870 83 R HN 0.280 nan 8.270 nan 0.000 0.445 84 I N 0.915 121.427 120.570 -0.096 0.000 2.353 84 I HA -0.226 3.944 4.170 0.000 0.000 0.248 84 I C 2.446 178.436 176.117 -0.211 0.000 1.119 84 I CA 1.241 62.487 61.300 -0.090 0.000 1.417 84 I CB -0.187 37.775 38.000 -0.063 0.000 1.078 84 I HN 0.167 nan 8.210 nan 0.000 0.421 85 Q N 0.528 120.030 119.800 -0.497 0.000 2.167 85 Q HA -0.133 4.207 4.340 0.000 0.000 0.202 85 Q C 2.481 178.343 176.000 -0.229 0.000 0.970 85 Q CA 1.395 56.927 55.803 -0.451 0.000 0.855 85 Q CB -0.191 28.198 28.738 -0.581 0.000 0.911 85 Q HN 0.567 nan 8.270 nan 0.000 0.438 86 A N 1.556 124.275 122.820 -0.169 0.000 1.986 86 A HA -0.200 4.120 4.320 0.000 0.000 0.220 86 A C 1.610 179.132 177.584 -0.103 0.000 1.171 86 A CA 1.371 53.344 52.037 -0.106 0.000 0.640 86 A CB -0.234 18.726 19.000 -0.068 0.000 0.811 86 A HN 0.166 nan 8.150 nan 0.000 0.451 87 K N -0.993 119.350 120.400 -0.094 0.000 2.504 87 K HA 0.255 4.575 4.320 0.000 0.000 0.199 87 K C 0.801 177.190 176.600 -0.351 0.000 1.028 87 K CA 0.381 56.585 56.287 -0.138 0.000 1.164 87 K CB -0.275 32.226 32.500 0.002 0.000 0.877 87 K HN 0.643 nan 8.250 nan 0.000 0.508 88 G N 1.261 109.895 108.800 -0.277 0.000 2.198 88 G HA2 -0.281 3.679 3.960 0.000 0.000 0.257 88 G HA3 -0.281 3.679 3.960 0.000 0.000 0.257 88 G C -0.557 174.119 174.900 -0.372 0.000 1.042 88 G CA -0.026 44.892 45.100 -0.303 0.000 0.791 88 G HN 0.264 nan 8.290 nan 0.000 0.502 89 Y N 0.529 120.751 120.300 -0.130 0.000 2.387 89 Y HA 0.657 5.207 4.550 0.000 0.000 0.330 89 Y C 1.099 176.932 175.900 -0.112 0.000 1.133 89 Y CA -0.107 57.936 58.100 -0.095 0.000 1.152 89 Y CB 1.879 40.291 38.460 -0.079 0.000 1.215 89 Y HN 0.348 nan 8.280 nan 0.000 0.466 90 T N 0.019 114.702 114.554 0.215 0.000 2.924 90 T HA 0.557 4.907 4.350 0.000 0.000 0.291 90 T C -0.969 173.958 174.700 0.380 0.000 1.045 90 T CA -1.002 61.251 62.100 0.255 0.000 1.015 90 T CB 1.515 70.480 68.868 0.162 0.000 1.103 90 T HN 0.470 nan 8.240 nan 0.000 0.496 91 L N 2.270 123.771 121.223 0.463 0.000 2.410 91 L HA 0.544 4.884 4.340 0.000 0.000 0.273 91 L C 1.192 178.141 176.870 0.132 0.000 1.152 91 L CA 0.635 55.639 54.840 0.273 0.000 0.855 91 L CB 0.353 42.438 42.059 0.043 0.000 1.129 91 L HN 0.986 nan 8.230 nan 0.000 0.463 92 G N 4.258 113.118 108.800 0.099 0.000 2.624 92 G HA2 0.028 3.988 3.960 0.000 0.000 0.216 92 G HA3 0.028 3.988 3.960 0.000 0.000 0.216 92 G C 0.087 175.006 174.900 0.032 0.000 1.274 92 G CA 0.647 45.785 45.100 0.064 0.000 0.856 92 G HN 0.810 nan 8.290 nan 0.000 0.555 93 N N -1.671 117.037 118.700 0.013 0.000 3.127 93 N HA 0.335 5.075 4.740 0.000 0.000 0.239 93 N C -1.415 174.081 175.510 -0.024 0.000 1.407 93 N CA -0.067 52.977 53.050 -0.011 0.000 0.891 93 N CB 1.863 40.352 38.487 0.003 0.000 1.447 93 N HN 0.772 nan 8.380 nan 0.000 0.507 94 V N -2.255 117.635 119.914 -0.041 0.000 2.823 94 V HA 0.760 4.880 4.120 0.000 0.000 0.312 94 V C -1.270 174.806 176.094 -0.029 0.000 1.072 94 V CA -0.575 61.700 62.300 -0.042 0.000 0.937 94 V CB 1.759 33.536 31.823 -0.076 0.000 1.013 94 V HN 0.834 nan 8.190 nan 0.000 0.430 95 D N 1.863 122.252 120.400 -0.019 0.000 2.787 95 D HA 0.679 5.319 4.640 0.000 0.000 0.246 95 D C -1.237 175.054 176.300 -0.015 0.000 1.150 95 D CA -0.174 53.819 54.000 -0.012 0.000 0.864 95 D CB 2.257 43.058 40.800 0.002 0.000 1.481 95 D HN 0.614 nan 8.370 nan 0.000 0.509 96 V N 2.718 122.621 119.914 -0.018 0.000 2.495 96 V HA 0.576 4.696 4.120 0.000 0.000 0.298 96 V C -0.031 176.056 176.094 -0.012 0.000 1.031 96 V CA -0.621 61.666 62.300 -0.023 0.000 0.871 96 V CB 2.049 33.852 31.823 -0.033 0.000 0.988 96 V HN 0.641 nan 8.190 nan 0.000 0.432 97 T N 5.757 120.306 114.554 -0.008 0.000 2.864 97 T HA 0.582 4.932 4.350 0.000 0.000 0.310 97 T C -0.214 174.480 174.700 -0.010 0.000 1.040 97 T CA -0.146 61.955 62.100 0.001 0.000 0.977 97 T CB 0.566 69.448 68.868 0.024 0.000 0.976 97 T HN 0.384 nan 8.240 nan 0.000 0.459 98 I N 3.701 124.260 120.570 -0.018 0.000 2.474 98 I HA 0.395 4.565 4.170 0.000 0.000 0.287 98 I C -0.051 176.051 176.117 -0.026 0.000 1.048 98 I CA -0.519 60.762 61.300 -0.032 0.000 1.383 98 I CB 0.840 38.823 38.000 -0.029 0.000 1.412 98 I HN 0.483 nan 8.210 nan 0.000 0.531 99 I N 6.222 126.769 120.570 -0.039 0.000 2.420 99 I HA 0.644 4.814 4.170 0.000 0.000 0.282 99 I C -0.277 175.806 176.117 -0.058 0.000 1.019 99 I CA -0.207 61.069 61.300 -0.040 0.000 1.130 99 I CB 1.385 39.367 38.000 -0.030 0.000 1.262 99 I HN 0.661 nan 8.210 nan 0.000 0.454 100 A N 4.272 127.069 122.820 -0.040 0.000 2.540 100 A HA 0.477 4.797 4.320 0.000 0.000 0.297 100 A C -0.030 177.554 177.584 -0.001 0.000 1.056 100 A CA -0.471 51.556 52.037 -0.017 0.000 0.700 100 A CB 2.020 21.016 19.000 -0.007 0.000 1.280 100 A HN 0.546 nan 8.150 nan 0.000 0.398 101 Q N 0.865 120.682 119.800 0.028 0.000 2.079 101 Q HA 0.368 4.708 4.340 0.000 0.000 0.200 101 Q C 0.533 176.553 176.000 0.033 0.000 0.974 101 Q CA 2.347 58.170 55.803 0.033 0.000 0.840 101 Q CB 0.074 28.846 28.738 0.058 0.000 0.898 101 Q HN 1.674 nan 8.270 nan 0.000 0.430 102 A N -0.635 122.201 122.820 0.026 0.000 2.608 102 A HA 0.618 4.938 4.320 0.000 0.000 0.292 102 A C -2.760 174.625 177.584 -0.333 0.000 1.066 102 A CA -1.231 50.778 52.037 -0.047 0.000 0.676 102 A CB 0.824 19.871 19.000 0.078 0.000 1.277 102 A HN 0.086 nan 8.150 nan 0.000 0.413 103 P HA 0.294 nan 4.420 nan 0.000 0.275 103 P C -0.787 176.483 177.300 -0.051 0.000 1.266 103 P CA -0.277 62.693 63.100 -0.216 0.000 0.793 103 P CB 0.488 32.055 31.700 -0.221 0.000 1.074 104 K N 0.800 121.220 120.400 0.033 0.000 2.349 104 K HA 0.145 4.465 4.320 0.000 0.000 0.289 104 K C 1.213 177.873 176.600 0.099 0.000 1.064 104 K CA 0.181 56.495 56.287 0.046 0.000 0.947 104 K CB -0.155 32.369 32.500 0.039 0.000 1.007 104 K HN 0.206 nan 8.250 nan 0.000 0.478 105 M N 3.983 123.626 119.600 0.072 0.000 2.287 105 M HA -0.023 4.457 4.480 0.000 0.000 0.266 105 M C 1.401 177.754 176.300 0.088 0.000 1.079 105 M CA 0.978 56.347 55.300 0.114 0.000 1.146 105 M CB -1.030 31.599 32.600 0.048 0.000 1.374 105 M HN 0.706 nan 8.290 nan 0.000 0.435 106 L N 0.033 121.263 121.223 0.011 0.000 2.201 106 L HA 0.038 4.378 4.340 0.000 0.000 0.212 106 L C -0.751 176.065 176.870 -0.090 0.000 1.105 106 L CA 1.289 56.113 54.840 -0.026 0.000 0.775 106 L CB -3.258 38.786 42.059 -0.025 0.000 0.913 106 L HN 0.109 nan 8.230 nan 0.000 0.440 107 P HA -0.183 nan 4.420 nan 0.000 0.219 107 P C 1.024 178.106 177.300 -0.363 0.000 1.146 107 P CA 1.780 64.692 63.100 -0.314 0.000 0.808 107 P CB -0.311 31.112 31.700 -0.461 0.000 0.779 108 H N -1.453 117.599 119.070 -0.030 0.000 2.553 108 H HA 0.222 4.778 4.556 0.000 0.000 0.265 108 H C 2.185 177.482 175.328 -0.051 0.000 0.964 108 H CA 0.057 56.083 56.048 -0.038 0.000 1.156 108 H CB -0.088 29.661 29.762 -0.021 0.000 1.411 108 H HN 0.184 nan 8.280 nan 0.000 0.558 109 I N 1.520 122.109 120.570 0.032 0.000 2.226 109 I HA -0.165 4.005 4.170 0.000 0.000 0.245 109 I C -0.527 175.571 176.117 -0.032 0.000 1.100 109 I CA 0.953 62.255 61.300 0.004 0.000 1.374 109 I CB -1.078 36.918 38.000 -0.006 0.000 1.057 109 I HN 0.145 nan 8.210 nan 0.000 0.413 110 P HA -0.226 nan 4.420 nan 0.000 0.216 110 P C 1.504 178.731 177.300 -0.122 0.000 1.153 110 P CA 1.366 64.421 63.100 -0.075 0.000 0.858 110 P CB 0.020 31.675 31.700 -0.075 0.000 0.789 111 Q N -0.874 118.836 119.800 -0.150 0.000 2.123 111 Q HA -0.052 4.288 4.340 0.000 0.000 0.199 111 Q C 2.102 177.877 176.000 -0.375 0.000 0.966 111 Q CA 1.595 57.209 55.803 -0.315 0.000 0.845 111 Q CB -0.922 27.642 28.738 -0.289 0.000 0.907 111 Q HN 0.175 nan 8.270 nan 0.000 0.439 112 M N -0.594 118.925 119.600 -0.134 0.000 2.108 112 M HA -0.190 4.290 4.480 0.000 0.000 0.261 112 M C 2.088 178.376 176.300 -0.020 0.000 1.066 112 M CA 1.699 56.992 55.300 -0.012 0.000 1.107 112 M CB -0.204 32.409 32.600 0.021 0.000 1.356 112 M HN 0.124 nan 8.290 nan 0.000 0.406 113 R N -0.457 120.008 120.500 -0.058 0.000 2.115 113 R HA -0.067 4.273 4.340 0.000 0.000 0.230 113 R C 2.169 178.438 176.300 -0.051 0.000 1.111 113 R CA 1.024 57.097 56.100 -0.046 0.000 0.976 113 R CB -0.477 29.796 30.300 -0.045 0.000 0.870 113 R HN 0.231 nan 8.270 nan 0.000 0.445 114 V N 0.684 120.529 119.914 -0.115 0.000 2.295 114 V HA -0.242 3.878 4.120 0.000 0.000 0.246 114 V C 1.992 178.090 176.094 0.007 0.000 1.049 114 V CA 1.690 63.924 62.300 -0.110 0.000 1.024 114 V CB -0.494 31.195 31.823 -0.225 0.000 0.648 114 V HN 0.122 nan 8.190 nan 0.000 0.447 115 F N -0.005 119.926 119.950 -0.031 0.000 2.069 115 F HA -0.142 4.385 4.527 0.000 0.000 0.298 115 F C 2.239 178.002 175.800 -0.061 0.000 1.113 115 F CA 1.232 59.207 58.000 -0.041 0.000 1.214 115 F CB -1.056 37.919 39.000 -0.042 0.000 0.978 115 F HN 0.080 nan 8.300 nan 0.000 0.474 116 I N -0.272 120.375 120.570 0.128 0.000 2.226 116 I HA -0.293 3.877 4.170 0.000 0.000 0.245 116 I C 2.575 178.659 176.117 -0.055 0.000 1.100 116 I CA 1.268 62.568 61.300 -0.000 0.000 1.374 116 I CB -0.768 37.212 38.000 -0.033 0.000 1.057 116 I HN 0.073 nan 8.210 nan 0.000 0.413 117 A N 0.228 123.030 122.820 -0.030 0.000 1.933 117 A HA -0.219 4.101 4.320 0.000 0.000 0.218 117 A C 2.211 179.777 177.584 -0.029 0.000 1.175 117 A CA 1.629 53.639 52.037 -0.046 0.000 0.628 117 A CB -0.513 18.478 19.000 -0.014 0.000 0.814 117 A HN 0.428 nan 8.150 nan 0.000 0.444 118 E N -0.151 120.062 120.200 0.020 0.000 2.017 118 E HA -0.189 4.161 4.350 0.000 0.000 0.193 118 E C 1.567 178.172 176.600 0.008 0.000 0.997 118 E CA 1.224 57.647 56.400 0.038 0.000 0.804 118 E CB -0.201 29.556 29.700 0.094 0.000 0.757 118 E HN 0.494 nan 8.360 nan 0.000 0.448 119 D N 0.375 120.770 120.400 -0.008 0.000 2.158 119 D HA -0.157 4.483 4.640 0.000 0.000 0.197 119 D C 1.645 177.882 176.300 -0.104 0.000 0.995 119 D CA 1.049 55.026 54.000 -0.039 0.000 0.846 119 D CB -0.009 40.757 40.800 -0.057 0.000 0.941 119 D HN 0.189 nan 8.370 nan 0.000 0.456 120 L N -0.826 120.244 121.223 -0.255 0.000 2.640 120 L HA 0.258 4.598 4.340 0.000 0.000 0.230 120 L C 1.015 177.728 176.870 -0.262 0.000 1.123 120 L CA -0.010 54.455 54.840 -0.626 0.000 0.900 120 L CB 0.007 41.533 42.059 -0.889 0.000 1.146 120 L HN -0.004 nan 8.230 nan 0.000 0.484 121 G N 1.815 110.575 108.800 -0.066 0.000 2.386 121 G HA2 -0.292 3.668 3.960 0.000 0.000 0.295 121 G HA3 -0.292 3.668 3.960 0.000 0.000 0.295 121 G C 0.129 175.007 174.900 -0.035 0.000 0.979 121 G CA 0.418 45.527 45.100 0.015 0.000 1.193 121 G HN 0.536 nan 8.290 nan 0.000 0.508 122 C N -1.798 117.440 119.300 -0.102 0.000 3.161 122 C HA 0.868 5.328 4.460 0.000 0.000 0.330 122 C C 0.502 175.422 174.990 -0.117 0.000 1.396 122 C CA -1.856 57.059 59.018 -0.172 0.000 1.536 122 C CB 0.854 28.491 27.740 -0.173 0.000 1.978 122 C HN 0.560 nan 8.230 nan 0.000 0.454 123 H N 0.962 120.027 119.070 -0.008 0.000 2.732 123 H HA 0.191 4.747 4.556 0.000 0.000 0.351 123 H C 1.393 176.707 175.328 -0.024 0.000 1.090 123 H CA -0.242 55.800 56.048 -0.010 0.000 1.431 123 H CB 0.692 30.453 29.762 -0.002 0.000 1.447 123 H HN 0.531 nan 8.280 nan 0.000 0.582 124 M N 1.351 121.015 119.600 0.107 0.000 2.260 124 M HA -0.204 4.276 4.480 0.000 0.000 0.261 124 M C 1.155 177.474 176.300 0.032 0.000 1.066 124 M CA 1.355 56.676 55.300 0.036 0.000 1.082 124 M CB -0.347 32.261 32.600 0.013 0.000 1.388 124 M HN 0.694 nan 8.290 nan 0.000 0.419 125 D N 0.616 121.053 120.400 0.062 0.000 2.350 125 D HA -0.118 4.522 4.640 0.000 0.000 0.216 125 D C 0.702 177.026 176.300 0.039 0.000 0.968 125 D CA 0.909 54.934 54.000 0.042 0.000 0.894 125 D CB 0.029 40.853 40.800 0.040 0.000 0.909 125 D HN 0.269 nan 8.370 nan 0.000 0.520 126 D N -0.846 119.577 120.400 0.039 0.000 2.398 126 D HA 0.093 4.733 4.640 0.000 0.000 0.210 126 D C -0.395 175.893 176.300 -0.021 0.000 1.094 126 D CA 0.042 54.048 54.000 0.011 0.000 0.839 126 D CB 1.055 41.856 40.800 0.002 0.000 0.963 126 D HN 0.000 nan 8.370 nan 0.000 0.506 127 V N 1.375 121.276 119.914 -0.021 0.000 2.409 127 V HA 0.345 4.465 4.120 0.000 0.000 0.291 127 V C -0.357 175.722 176.094 -0.024 0.000 1.020 127 V CA -0.936 61.343 62.300 -0.036 0.000 0.848 127 V CB 1.731 33.526 31.823 -0.047 0.000 0.990 127 V HN -0.082 nan 8.190 nan 0.000 0.430 128 N N 3.321 122.007 118.700 -0.023 0.000 2.284 128 N HA 0.753 5.493 4.740 0.000 0.000 0.300 128 N C -1.424 174.075 175.510 -0.018 0.000 1.047 128 N CA -0.341 52.699 53.050 -0.017 0.000 0.821 128 N CB 2.091 40.572 38.487 -0.010 0.000 1.337 128 N HN 0.402 nan 8.380 nan 0.000 0.482 129 V N 2.881 122.785 119.914 -0.016 0.000 2.709 129 V HA 0.575 4.695 4.120 0.000 0.000 0.308 129 V C -0.621 175.467 176.094 -0.010 0.000 1.062 129 V CA -0.758 61.533 62.300 -0.014 0.000 0.901 129 V CB 1.684 33.498 31.823 -0.014 0.000 1.003 129 V HN 0.819 nan 8.190 nan 0.000 0.425 130 K N 3.046 123.441 120.400 -0.008 0.000 2.509 130 K HA 0.984 5.304 4.320 0.000 0.000 0.266 130 K C -1.197 175.401 176.600 -0.004 0.000 0.987 130 K CA -0.843 55.441 56.287 -0.005 0.000 0.868 130 K CB 2.812 35.311 32.500 -0.002 0.000 1.421 130 K HN 0.845 nan 8.250 nan 0.000 0.444 131 A N 0.450 123.268 122.820 -0.003 0.000 2.454 131 A HA 0.780 5.100 4.320 0.000 0.000 0.302 131 A C -1.207 176.375 177.584 -0.003 0.000 1.079 131 A CA -0.638 51.397 52.037 -0.004 0.000 0.731 131 A CB 2.228 21.227 19.000 -0.001 0.000 1.299 131 A HN 0.725 nan 8.150 nan 0.000 0.413 132 T N -0.150 114.401 114.554 -0.006 0.000 2.889 132 T HA 0.689 5.039 4.350 0.000 0.000 0.315 132 T C -0.238 174.455 174.700 -0.012 0.000 1.291 132 T CA 0.323 62.419 62.100 -0.006 0.000 1.028 132 T CB 1.434 70.301 68.868 -0.002 0.000 1.235 132 T HN 1.573 nan 8.240 nan 0.000 0.491 133 T N -0.442 114.105 114.554 -0.012 0.000 2.936 133 T HA 0.559 4.909 4.350 0.000 0.000 0.282 133 T C 0.894 175.579 174.700 -0.025 0.000 1.003 133 T CA -0.065 62.025 62.100 -0.018 0.000 1.005 133 T CB 1.156 70.019 68.868 -0.008 0.000 1.097 133 T HN 0.729 nan 8.240 nan 0.000 0.532 134 T N -1.452 113.079 114.554 -0.039 0.000 3.258 134 T HA 0.263 4.613 4.350 0.000 0.000 0.263 134 T C -0.062 174.622 174.700 -0.027 0.000 0.983 134 T CA -0.637 61.438 62.100 -0.042 0.000 0.907 134 T CB -0.642 68.180 68.868 -0.076 0.000 1.096 134 T HN 0.765 nan 8.240 nan 0.000 0.556 135 E N 2.306 122.497 120.200 -0.015 0.000 2.297 135 E HA -0.230 4.120 4.350 0.000 0.000 0.228 135 E C 0.205 176.803 176.600 -0.003 0.000 1.213 135 E CA 0.776 57.172 56.400 -0.006 0.000 0.712 135 E CB -1.940 27.757 29.700 -0.005 0.000 1.202 135 E HN 0.849 nan 8.360 nan 0.000 0.376 136 K N -2.162 118.237 120.400 -0.002 0.000 3.349 136 K HA -0.222 4.098 4.320 0.000 0.000 0.310 136 K C 0.519 177.120 176.600 0.002 0.000 1.267 136 K CA 1.259 57.549 56.287 0.006 0.000 0.920 136 K CB -1.374 31.134 32.500 0.014 0.000 1.240 136 K HN 0.347 nan 8.250 nan 0.000 0.453 137 L N 0.911 122.126 121.223 -0.013 0.000 2.325 137 L HA 0.508 4.848 4.340 0.000 0.000 0.279 137 L C 1.184 178.029 176.870 -0.041 0.000 1.054 137 L CA 0.493 55.325 54.840 -0.014 0.000 0.804 137 L CB 1.471 43.522 42.059 -0.013 0.000 1.200 137 L HN 0.418 nan 8.230 nan 0.000 0.436 138 G N 1.880 110.671 108.800 -0.014 0.000 2.796 138 G HA2 -0.317 3.643 3.960 0.000 0.000 0.571 138 G HA3 -0.317 3.643 3.960 0.000 0.000 0.571 138 G C 0.067 174.957 174.900 -0.016 0.000 1.370 138 G CA 0.166 45.252 45.100 -0.023 0.000 0.856 138 G HN 0.824 nan 8.290 nan 0.000 0.538 139 F N -1.184 118.797 119.950 0.052 0.000 2.202 139 F HA 0.060 4.587 4.527 -0.000 0.000 0.301 139 F C 2.492 178.334 175.800 0.071 0.000 1.082 139 F CA 2.273 60.307 58.000 0.057 0.000 1.313 139 F CB -0.903 38.125 39.000 0.047 0.000 1.024 139 F HN 0.628 nan 8.300 nan 0.000 0.495 140 T N 0.074 114.199 114.554 -0.715 0.000 2.857 140 T HA 0.056 4.406 4.350 0.000 0.000 0.266 140 T C 2.087 176.718 174.700 -0.115 0.000 1.048 140 T CA 1.365 63.197 62.100 -0.447 0.000 1.139 140 T CB -0.901 67.555 68.868 -0.686 0.000 0.874 140 T HN 0.498 nan 8.240 nan 0.000 0.455 141 G N 0.351 109.085 108.800 -0.109 0.000 2.511 141 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 141 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 141 G C 1.564 176.485 174.900 0.035 0.000 1.133 141 G CA -0.130 44.956 45.100 -0.023 0.000 0.792 141 G HN 0.416 nan 8.290 nan 0.000 0.539 142 R N 0.185 120.722 120.500 0.061 0.000 2.325 142 R HA 0.197 4.537 4.340 0.000 0.000 0.214 142 R C 1.602 177.987 176.300 0.143 0.000 0.961 142 R CA 0.363 56.520 56.100 0.095 0.000 1.086 142 R CB 0.022 30.386 30.300 0.106 0.000 1.037 142 R HN 0.299 nan 8.270 nan 0.000 0.493 143 G N 1.605 110.514 108.800 0.182 0.000 2.225 143 G HA2 -0.327 3.633 3.960 0.000 0.000 0.267 143 G HA3 -0.327 3.633 3.960 0.000 0.000 0.267 143 G C 0.494 175.665 174.900 0.451 0.000 1.024 143 G CA 0.690 45.969 45.100 0.299 0.000 0.784 143 G HN 0.468 nan 8.290 nan 0.000 0.507 144 E N -0.761 119.669 120.200 0.384 0.000 2.230 144 E HA 0.372 4.722 4.350 0.000 0.000 0.192 144 E C 1.610 178.415 176.600 0.343 0.000 0.987 144 E CA 0.783 57.409 56.400 0.377 0.000 0.841 144 E CB 0.243 30.125 29.700 0.304 0.000 0.783 144 E HN 0.822 nan 8.360 nan 0.000 0.481 145 G N -0.205 108.746 108.800 0.252 0.000 2.548 145 G HA2 0.527 4.487 3.960 0.000 0.000 0.301 145 G HA3 0.527 4.487 3.960 0.000 0.000 0.301 145 G C -1.671 173.106 174.900 -0.206 0.000 1.349 145 G CA -0.903 44.075 45.100 -0.203 0.000 0.792 145 G HN -0.023 nan 8.290 nan 0.000 0.481 146 I N 0.665 121.071 120.570 -0.273 0.000 2.545 146 I HA 0.644 4.814 4.170 0.000 0.000 0.292 146 I C 0.315 176.393 176.117 -0.065 0.000 1.040 146 I CA -0.885 60.321 61.300 -0.157 0.000 1.068 146 I CB 2.065 39.937 38.000 -0.212 0.000 1.251 146 I HN 0.750 nan 8.210 nan 0.000 0.424 147 A N 4.750 127.529 122.820 -0.069 0.000 2.322 147 A HA 0.827 5.147 4.320 0.000 0.000 0.327 147 A C -1.233 176.229 177.584 -0.204 0.000 1.134 147 A CA -0.464 51.474 52.037 -0.166 0.000 0.831 147 A CB 1.834 20.811 19.000 -0.038 0.000 1.288 147 A HN 0.794 nan 8.150 nan 0.000 0.472 148 C N 0.161 119.250 119.300 -0.352 0.000 2.985 148 C HA 0.712 5.172 4.460 0.000 0.000 0.314 148 C C -1.067 173.803 174.990 -0.200 0.000 1.215 148 C CA -0.408 58.485 59.018 -0.210 0.000 1.414 148 C CB 1.189 28.832 27.740 -0.162 0.000 1.842 148 C HN 0.909 nan 8.230 nan 0.000 0.477 149 E N 2.010 122.189 120.200 -0.035 0.000 2.238 149 E HA 0.700 5.050 4.350 0.000 0.000 0.267 149 E C -0.901 175.671 176.600 -0.047 0.000 0.887 149 E CA -0.428 55.986 56.400 0.024 0.000 0.769 149 E CB 2.157 31.960 29.700 0.172 0.000 1.187 149 E HN 0.838 nan 8.360 nan 0.000 0.416 150 A N 1.707 124.449 122.820 -0.129 0.000 2.422 150 A HA 0.646 4.966 4.320 0.000 0.000 0.302 150 A C -0.697 176.829 177.584 -0.096 0.000 1.041 150 A CA -0.721 51.259 52.037 -0.096 0.000 0.708 150 A CB 1.284 20.229 19.000 -0.093 0.000 1.257 150 A HN 0.350 nan 8.150 nan 0.000 0.414 151 V N -1.022 118.881 119.914 -0.018 0.000 2.769 151 V HA 1.005 5.125 4.120 0.000 0.000 0.312 151 V C 0.000 176.097 176.094 0.004 0.000 1.061 151 V CA -0.333 61.980 62.300 0.022 0.000 0.931 151 V CB 1.146 33.010 31.823 0.067 0.000 1.010 151 V HN 1.992 nan 8.190 nan 0.000 0.433 152 A N 3.577 126.404 122.820 0.012 0.000 2.498 152 A HA 0.950 5.270 4.320 0.000 0.000 0.298 152 A C -1.492 176.099 177.584 0.011 0.000 1.075 152 A CA -0.713 51.325 52.037 0.001 0.000 0.714 152 A CB 1.904 20.901 19.000 -0.005 0.000 1.299 152 A HN 1.245 nan 8.150 nan 0.000 0.407 153 L N 1.372 122.603 121.223 0.013 0.000 2.385 153 L HA 0.707 5.047 4.340 0.000 0.000 0.273 153 L C -1.220 175.673 176.870 0.038 0.000 0.990 153 L CA -0.147 54.705 54.840 0.021 0.000 0.821 153 L CB 1.613 43.688 42.059 0.027 0.000 1.279 153 L HN 0.686 nan 8.230 nan 0.000 0.412 154 L N 5.129 126.369 121.223 0.028 0.000 2.342 154 L HA 0.612 4.952 4.340 0.000 0.000 0.271 154 L C -0.700 176.243 176.870 0.121 0.000 1.008 154 L CA -0.729 54.151 54.840 0.066 0.000 0.818 154 L CB 2.155 44.154 42.059 -0.100 0.000 1.296 154 L HN 0.488 nan 8.230 nan 0.000 0.427 155 I N 1.887 122.575 120.570 0.197 0.000 2.525 155 I HA 0.443 4.613 4.170 0.000 0.000 0.301 155 I C -0.199 176.077 176.117 0.265 0.000 0.992 155 I CA -0.414 61.000 61.300 0.189 0.000 1.162 155 I CB 2.072 40.151 38.000 0.133 0.000 1.332 155 I HN 0.570 nan 8.210 nan 0.000 0.458 156 K N 0.000 120.511 120.400 0.186 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.325 56.287 0.064 0.000 0.838 156 K CB 0.000 32.480 32.500 -0.033 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543