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 3iz0_1_D DATA FIRST_RESID 4 DATA SEQUENCE LSFPRYNVAE IVIHIRNKIL TGADGKNLTK NDLYPNPKPE VLHMIYMRAL DATA SEQUENCE QIVYGIRLEH FYMMPVNSGV MYPHLMEGFL PFSNLVTHLD SFLPICRVND DATA SEQUENCE FETADILCPK AKRTSRFLSG IINFIHFREA CRETYMEFLW QYKSSADKMQ DATA SEQUENCE QLN 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.880 176.870 0.016 0.000 1.165 4 L CA 0.000 54.855 54.840 0.025 0.000 0.813 4 L CB 0.000 42.084 42.059 0.042 0.000 0.961 5 S N 1.041 116.725 115.700 -0.027 0.000 2.633 5 S HA 0.514 4.984 4.470 -0.000 0.000 0.257 5 S C -0.142 174.440 174.600 -0.030 0.000 1.265 5 S CA -0.360 57.792 58.200 -0.079 0.000 0.980 5 S CB 0.423 63.486 63.200 -0.228 0.000 1.017 5 S HN 0.372 nan 8.310 nan 0.000 0.577 6 F N 0.058 120.003 119.950 -0.008 0.000 2.412 6 F HA 0.592 5.119 4.527 -0.000 0.000 0.348 6 F C -2.603 173.187 175.800 -0.017 0.000 1.102 6 F CA -2.906 55.087 58.000 -0.011 0.000 1.196 6 F CB -1.313 37.676 39.000 -0.018 0.000 1.144 6 F HN 0.161 nan 8.300 nan 0.000 0.541 7 P HA 0.056 nan 4.420 nan 0.000 0.264 7 P C 0.673 178.040 177.300 0.111 0.000 1.183 7 P CA -0.224 62.934 63.100 0.097 0.000 0.763 7 P CB 0.598 32.379 31.700 0.135 0.000 0.807 8 R N 2.154 122.605 120.500 -0.081 0.000 2.091 8 R HA -0.101 4.239 4.340 -0.000 0.000 0.238 8 R C 0.165 176.234 176.300 -0.385 0.000 1.136 8 R CA 1.606 57.508 56.100 -0.331 0.000 0.959 8 R CB -0.625 29.246 30.300 -0.715 0.000 0.856 8 R HN 0.562 nan 8.270 nan 0.000 0.437 9 Y N 0.077 120.428 120.300 0.084 0.000 2.468 9 Y HA 0.251 4.801 4.550 -0.000 0.000 0.342 9 Y C 0.486 176.428 175.900 0.069 0.000 1.021 9 Y CA -1.615 56.529 58.100 0.074 0.000 1.079 9 Y CB 0.879 39.374 38.460 0.059 0.000 1.226 9 Y HN 0.073 nan 8.280 nan 0.000 0.460 10 N N -0.879 117.942 118.700 0.201 0.000 2.364 10 N HA 0.166 4.906 4.740 -0.000 0.000 0.264 10 N C 0.542 176.109 175.510 0.094 0.000 1.263 10 N CA -0.627 52.484 53.050 0.101 0.000 0.959 10 N CB 0.179 38.684 38.487 0.030 0.000 1.204 10 N HN 0.359 nan 8.380 nan 0.000 0.550 11 V N -0.512 119.410 119.914 0.012 0.000 2.287 11 V HA -0.264 3.856 4.120 -0.000 0.000 0.248 11 V C 2.446 178.553 176.094 0.022 0.000 1.053 11 V CA 2.493 64.800 62.300 0.012 0.000 1.027 11 V CB -1.579 30.215 31.823 -0.049 0.000 0.646 11 V HN 0.852 nan 8.190 nan 0.000 0.447 12 A N 0.039 122.860 122.820 0.002 0.000 1.873 12 A HA -0.312 4.008 4.320 -0.000 0.000 0.218 12 A C 2.134 179.746 177.584 0.047 0.000 1.193 12 A CA 2.350 54.395 52.037 0.014 0.000 0.629 12 A CB -0.604 18.398 19.000 0.003 0.000 0.826 12 A HN 0.616 nan 8.150 nan 0.000 0.447 13 E N -0.241 120.019 120.200 0.100 0.000 2.077 13 E HA -0.114 4.236 4.350 -0.000 0.000 0.193 13 E C 1.824 178.490 176.600 0.110 0.000 0.989 13 E CA 1.199 57.695 56.400 0.160 0.000 0.800 13 E CB -0.331 29.575 29.700 0.344 0.000 0.746 13 E HN 0.689 nan 8.360 nan 0.000 0.452 14 I N 0.304 120.921 120.570 0.079 0.000 2.208 14 I HA -0.299 3.871 4.170 -0.000 0.000 0.245 14 I C 2.124 178.254 176.117 0.021 0.000 1.097 14 I CA 0.820 62.130 61.300 0.017 0.000 1.363 14 I CB -0.198 37.844 38.000 0.069 0.000 1.051 14 I HN 0.032 nan 8.210 nan 0.000 0.413 15 V N 0.829 120.757 119.914 0.023 0.000 2.295 15 V HA -0.300 3.820 4.120 -0.000 0.000 0.246 15 V C 2.300 178.387 176.094 -0.012 0.000 1.049 15 V CA 2.006 64.311 62.300 0.008 0.000 1.024 15 V CB -0.370 31.457 31.823 0.007 0.000 0.648 15 V HN 0.305 nan 8.190 nan 0.000 0.447 16 I N -0.874 119.678 120.570 -0.029 0.000 2.264 16 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 16 I C 2.462 178.486 176.117 -0.155 0.000 1.111 16 I CA 1.547 62.790 61.300 -0.095 0.000 1.382 16 I CB -0.425 37.501 38.000 -0.122 0.000 1.060 16 I HN 0.404 nan 8.210 nan 0.000 0.418 17 H N -0.329 118.678 119.070 -0.104 0.000 2.428 17 H HA 0.014 4.570 4.556 -0.000 0.000 0.296 17 H C 2.409 177.688 175.328 -0.082 0.000 1.062 17 H CA 1.392 57.374 56.048 -0.110 0.000 1.350 17 H CB 0.108 29.725 29.762 -0.242 0.000 1.403 17 H HN 0.341 nan 8.280 nan 0.000 0.533 18 I N 0.487 121.077 120.570 0.034 0.000 2.252 18 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 18 I C 2.669 178.781 176.117 -0.008 0.000 1.102 18 I CA 0.865 62.171 61.300 0.010 0.000 1.385 18 I CB -0.083 37.919 38.000 0.003 0.000 1.064 18 I HN 0.112 nan 8.210 nan 0.000 0.414 19 R N 0.643 121.131 120.500 -0.019 0.000 2.082 19 R HA -0.164 4.176 4.340 -0.000 0.000 0.234 19 R C 2.198 178.481 176.300 -0.029 0.000 1.136 19 R CA 1.728 57.813 56.100 -0.025 0.000 0.935 19 R CB -0.589 29.692 30.300 -0.031 0.000 0.842 19 R HN 0.361 nan 8.270 nan 0.000 0.430 20 N N 0.542 119.215 118.700 -0.045 0.000 2.036 20 N HA -0.157 4.583 4.740 -0.000 0.000 0.195 20 N C 1.439 176.932 175.510 -0.029 0.000 1.037 20 N CA 1.406 54.431 53.050 -0.042 0.000 0.855 20 N CB -0.042 38.409 38.487 -0.061 0.000 1.033 20 N HN 0.109 nan 8.380 nan 0.000 0.423 21 K N -0.471 119.913 120.400 -0.027 0.000 2.367 21 K HA 0.319 4.639 4.320 -0.000 0.000 0.195 21 K C 1.579 178.162 176.600 -0.028 0.000 1.060 21 K CA 0.122 56.384 56.287 -0.042 0.000 1.022 21 K CB 1.080 33.523 32.500 -0.094 0.000 0.894 21 K HN 0.255 nan 8.250 nan 0.000 0.540 22 I N -0.403 120.159 120.570 -0.013 0.000 3.878 22 I HA 0.085 4.255 4.170 -0.000 0.000 0.273 22 I C 0.542 176.656 176.117 -0.004 0.000 1.165 22 I CA -0.040 61.258 61.300 -0.003 0.000 1.360 22 I CB 0.465 38.473 38.000 0.013 0.000 1.539 22 I HN -0.157 nan 8.210 nan 0.000 0.447 23 L N 0.806 122.026 121.223 -0.006 0.000 2.416 23 L HA 0.439 4.779 4.340 -0.000 0.000 0.262 23 L C -0.275 176.591 176.870 -0.006 0.000 1.093 23 L CA 0.062 54.899 54.840 -0.005 0.000 0.801 23 L CB 1.387 43.443 42.059 -0.006 0.000 1.191 23 L HN 0.031 nan 8.230 nan 0.000 0.459 24 T N 0.062 114.614 114.554 -0.003 0.000 2.933 24 T HA 0.533 4.883 4.350 -0.000 0.000 0.305 24 T C 0.257 174.956 174.700 -0.001 0.000 1.092 24 T CA 0.363 62.461 62.100 -0.003 0.000 1.008 24 T CB 1.783 70.651 68.868 -0.000 0.000 1.102 24 T HN 1.011 nan 8.240 nan 0.000 0.469 25 G N 2.623 111.421 108.800 -0.002 0.000 2.672 25 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.324 25 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.324 25 G C 1.489 176.389 174.900 -0.001 0.000 1.286 25 G CA 0.810 45.909 45.100 -0.001 0.000 1.004 25 G HN 1.334 nan 8.290 nan 0.000 0.548 26 A N -0.932 121.889 122.820 0.001 0.000 1.917 26 A HA -0.110 4.210 4.320 -0.000 0.000 0.219 26 A C 2.099 179.685 177.584 0.002 0.000 1.182 26 A CA 2.696 54.734 52.037 0.002 0.000 0.633 26 A CB -0.744 18.258 19.000 0.004 0.000 0.819 26 A HN 0.713 nan 8.150 nan 0.000 0.448 27 D N -0.620 119.781 120.400 0.003 0.000 2.116 27 D HA -0.143 4.497 4.640 -0.000 0.000 0.193 27 D C 2.070 178.371 176.300 0.001 0.000 0.998 27 D CA 1.744 55.746 54.000 0.003 0.000 0.836 27 D CB -0.582 40.220 40.800 0.004 0.000 0.951 27 D HN 0.479 nan 8.370 nan 0.000 0.449 28 G N 0.796 109.595 108.800 -0.002 0.000 2.394 28 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.215 28 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.215 28 G C 1.628 176.526 174.900 -0.004 0.000 1.165 28 G CA 0.415 45.512 45.100 -0.005 0.000 0.784 28 G HN 0.257 nan 8.290 nan 0.000 0.535 29 K N 0.642 121.039 120.400 -0.003 0.000 2.152 29 K HA -0.075 4.245 4.320 -0.000 0.000 0.206 29 K C 2.105 178.705 176.600 0.000 0.000 1.048 29 K CA 1.202 57.487 56.287 -0.003 0.000 0.933 29 K CB -0.089 32.410 32.500 -0.002 0.000 0.721 29 K HN 0.152 nan 8.250 nan 0.000 0.447 30 N N 0.803 119.504 118.700 0.002 0.000 2.354 30 N HA -0.066 4.674 4.740 -0.000 0.000 0.179 30 N C 0.532 176.046 175.510 0.007 0.000 1.021 30 N CA 0.312 53.365 53.050 0.005 0.000 0.887 30 N CB -0.039 38.452 38.487 0.006 0.000 0.974 30 N HN 0.145 nan 8.380 nan 0.000 0.437 31 L N 2.833 124.059 121.223 0.005 0.000 2.477 31 L HA 0.063 4.403 4.340 -0.000 0.000 0.272 31 L C -0.197 176.678 176.870 0.009 0.000 1.157 31 L CA 0.784 55.628 54.840 0.006 0.000 0.889 31 L CB -0.110 41.950 42.059 0.001 0.000 1.158 31 L HN 0.180 nan 8.230 nan 0.000 0.473 32 T N 1.437 116.000 114.554 0.015 0.000 2.901 32 T HA 0.355 4.705 4.350 -0.000 0.000 0.293 32 T C 0.918 175.636 174.700 0.030 0.000 1.084 32 T CA -0.960 61.151 62.100 0.019 0.000 1.008 32 T CB 2.004 70.884 68.868 0.020 0.000 1.170 32 T HN 0.528 nan 8.240 nan 0.000 0.509 33 K N 1.088 121.505 120.400 0.029 0.000 2.034 33 K HA -0.205 4.115 4.320 -0.000 0.000 0.214 33 K C 1.957 178.607 176.600 0.083 0.000 1.051 33 K CA 2.125 58.436 56.287 0.041 0.000 0.931 33 K CB -0.427 32.083 32.500 0.016 0.000 0.715 33 K HN 0.796 nan 8.250 nan 0.000 0.446 34 N N 1.643 120.390 118.700 0.078 0.000 2.585 34 N HA -0.154 4.586 4.740 -0.000 0.000 0.188 34 N C 0.386 175.942 175.510 0.076 0.000 1.102 34 N CA 1.639 54.747 53.050 0.096 0.000 0.920 34 N CB -0.318 38.211 38.487 0.069 0.000 0.963 34 N HN 0.323 nan 8.380 nan 0.000 0.447 35 D N -1.830 118.608 120.400 0.063 0.000 2.424 35 D HA 0.107 4.747 4.640 -0.000 0.000 0.220 35 D C 0.828 177.163 176.300 0.058 0.000 1.150 35 D CA -0.372 53.658 54.000 0.051 0.000 0.831 35 D CB 0.182 41.004 40.800 0.035 0.000 0.981 35 D HN 0.114 nan 8.370 nan 0.000 0.500 36 L N -1.218 120.057 121.223 0.087 0.000 3.227 36 L HA 0.432 4.772 4.340 -0.000 0.000 0.287 36 L C -1.189 175.788 176.870 0.178 0.000 1.161 36 L CA -0.187 54.713 54.840 0.101 0.000 1.048 36 L CB 0.341 42.452 42.059 0.086 0.000 1.541 36 L HN 0.263 nan 8.230 nan 0.000 0.590 37 Y N 0.305 120.615 120.300 0.017 0.000 2.480 37 Y HA 0.438 4.988 4.550 -0.000 0.000 0.329 37 Y C -2.336 173.572 175.900 0.014 0.000 1.127 37 Y CA -1.122 56.987 58.100 0.016 0.000 1.037 37 Y CB 2.210 40.681 38.460 0.018 0.000 1.320 37 Y HN -0.144 nan 8.280 nan 0.000 0.446 38 P HA 0.169 nan 4.420 nan 0.000 0.267 38 P C -1.069 176.000 177.300 -0.385 0.000 1.289 38 P CA 0.442 62.940 63.100 -1.003 0.000 0.866 38 P CB 0.577 31.711 31.700 -0.944 0.000 1.309 39 N N 1.028 119.634 118.700 -0.157 0.000 2.430 39 N HA 0.326 5.066 4.740 -0.000 0.000 0.290 39 N C -3.040 172.463 175.510 -0.013 0.000 1.063 39 N CA -1.342 51.661 53.050 -0.078 0.000 0.883 39 N CB 2.540 40.991 38.487 -0.060 0.000 1.465 39 N HN -0.085 nan 8.380 nan 0.000 0.493 40 P HA 0.244 nan 4.420 nan 0.000 0.292 40 P C -0.638 176.691 177.300 0.048 0.000 1.287 40 P CA -0.325 62.800 63.100 0.043 0.000 0.800 40 P CB 0.947 32.683 31.700 0.059 0.000 0.945 41 K N 5.958 126.387 120.400 0.048 0.000 2.278 41 K HA 0.094 4.414 4.320 -0.000 0.000 0.289 41 K C -1.416 175.228 176.600 0.074 0.000 1.080 41 K CA -1.186 55.131 56.287 0.051 0.000 0.934 41 K CB 0.106 32.630 32.500 0.040 0.000 1.093 41 K HN 0.374 nan 8.250 nan 0.000 0.459 42 P HA -0.259 nan 4.420 nan 0.000 0.217 42 P C 0.378 177.786 177.300 0.180 0.000 1.148 42 P CA 1.589 64.779 63.100 0.149 0.000 0.834 42 P CB 0.303 32.088 31.700 0.141 0.000 0.783 43 E N -0.564 119.707 120.200 0.118 0.000 2.358 43 E HA -0.029 4.321 4.350 -0.000 0.000 0.195 43 E C 1.892 178.548 176.600 0.094 0.000 1.010 43 E CA 0.419 56.879 56.400 0.099 0.000 0.856 43 E CB -1.362 28.355 29.700 0.027 0.000 0.795 43 E HN 0.088 nan 8.360 nan 0.000 0.504 44 V N 1.016 120.972 119.914 0.070 0.000 2.407 44 V HA -0.131 3.989 4.120 -0.000 0.000 0.245 44 V C 2.210 178.312 176.094 0.014 0.000 1.041 44 V CA 1.190 63.512 62.300 0.037 0.000 1.040 44 V CB -0.446 31.390 31.823 0.023 0.000 0.671 44 V HN 0.260 nan 8.190 nan 0.000 0.455 45 L N -0.598 120.636 121.223 0.018 0.000 2.093 45 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 45 L C 2.537 179.386 176.870 -0.035 0.000 1.085 45 L CA 1.817 56.586 54.840 -0.119 0.000 0.755 45 L CB -0.701 41.356 42.059 -0.003 0.000 0.904 45 L HN 0.432 nan 8.230 nan 0.000 0.435 46 H N -0.353 118.764 119.070 0.079 0.000 2.319 46 H HA -0.275 4.281 4.556 -0.000 0.000 0.299 46 H C 2.385 177.723 175.328 0.017 0.000 1.092 46 H CA 2.283 58.401 56.048 0.116 0.000 1.302 46 H CB 0.106 29.922 29.762 0.090 0.000 1.373 46 H HN 0.173 nan 8.280 nan 0.000 0.497 47 M N -0.292 119.399 119.600 0.152 0.000 2.099 47 M HA -0.133 4.347 4.480 -0.000 0.000 0.262 47 M C 1.878 178.179 176.300 0.002 0.000 1.067 47 M CA 1.672 57.006 55.300 0.057 0.000 1.124 47 M CB -0.014 32.606 32.600 0.034 0.000 1.353 47 M HN 0.332 nan 8.290 nan 0.000 0.410 48 I N -0.446 120.096 120.570 -0.046 0.000 2.113 48 I HA -0.330 3.840 4.170 -0.000 0.000 0.238 48 I C 2.143 178.246 176.117 -0.023 0.000 1.070 48 I CA 1.463 62.712 61.300 -0.084 0.000 1.332 48 I CB -0.823 37.062 38.000 -0.192 0.000 1.044 48 I HN 0.224 nan 8.210 nan 0.000 0.402 49 Y N 0.024 120.348 120.300 0.040 0.000 2.193 49 Y HA -0.295 4.255 4.550 -0.000 0.000 0.285 49 Y C 2.568 178.443 175.900 -0.041 0.000 1.166 49 Y CA 1.472 59.585 58.100 0.022 0.000 1.181 49 Y CB -0.683 37.776 38.460 -0.002 0.000 0.976 49 Y HN 0.204 nan 8.280 nan 0.000 0.520 50 M N -0.793 118.823 119.600 0.028 0.000 2.123 50 M HA -0.173 4.307 4.480 -0.000 0.000 0.263 50 M C 2.245 178.506 176.300 -0.065 0.000 1.069 50 M CA 1.444 56.640 55.300 -0.172 0.000 1.133 50 M CB 0.018 32.380 32.600 -0.396 0.000 1.356 50 M HN -0.016 nan 8.290 nan 0.000 0.415 51 R N 0.497 120.980 120.500 -0.028 0.000 2.105 51 R HA -0.084 4.256 4.340 -0.000 0.000 0.239 51 R C 2.165 178.469 176.300 0.006 0.000 1.135 51 R CA 1.600 57.699 56.100 -0.002 0.000 0.967 51 R CB -1.313 28.987 30.300 0.001 0.000 0.861 51 R HN 0.534 nan 8.270 nan 0.000 0.442 52 A N 1.271 124.108 122.820 0.029 0.000 1.865 52 A HA -0.150 4.170 4.320 -0.000 0.000 0.217 52 A C 2.436 179.941 177.584 -0.131 0.000 1.191 52 A CA 1.306 53.356 52.037 0.022 0.000 0.623 52 A CB -0.705 18.395 19.000 0.166 0.000 0.826 52 A HN 0.213 nan 8.150 nan 0.000 0.444 53 L N -0.717 120.431 121.223 -0.124 0.000 2.012 53 L HA -0.304 4.036 4.340 -0.000 0.000 0.210 53 L C 2.995 179.837 176.870 -0.046 0.000 1.073 53 L CA 1.858 56.610 54.840 -0.147 0.000 0.748 53 L CB -0.720 41.370 42.059 0.052 0.000 0.891 53 L HN 0.520 nan 8.230 nan 0.000 0.431 54 Q N -0.020 119.796 119.800 0.028 0.000 2.014 54 Q HA -0.259 4.081 4.340 -0.000 0.000 0.207 54 Q C 2.313 178.293 176.000 -0.034 0.000 0.993 54 Q CA 1.899 57.718 55.803 0.027 0.000 0.850 54 Q CB -0.345 28.431 28.738 0.064 0.000 0.916 54 Q HN 0.513 nan 8.270 nan 0.000 0.417 55 I N 0.183 120.724 120.570 -0.049 0.000 2.151 55 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 55 I C 2.255 178.306 176.117 -0.110 0.000 1.080 55 I CA 1.150 62.413 61.300 -0.062 0.000 1.339 55 I CB -0.255 37.717 38.000 -0.046 0.000 1.039 55 I HN 0.060 nan 8.210 nan 0.000 0.409 56 V N -0.881 118.914 119.914 -0.198 0.000 2.346 56 V HA -0.225 3.895 4.120 -0.000 0.000 0.244 56 V C 1.791 177.639 176.094 -0.410 0.000 1.037 56 V CA 1.590 63.701 62.300 -0.315 0.000 1.029 56 V CB -0.646 30.886 31.823 -0.485 0.000 0.663 56 V HN 0.308 nan 8.190 nan 0.000 0.454 57 Y N 0.652 120.826 120.300 -0.211 0.000 2.466 57 Y HA 0.478 5.028 4.550 -0.000 0.000 0.272 57 Y C 1.694 177.479 175.900 -0.191 0.000 1.169 57 Y CA 0.089 58.064 58.100 -0.208 0.000 1.285 57 Y CB -0.279 38.002 38.460 -0.298 0.000 1.078 57 Y HN 0.328 nan 8.280 nan 0.000 0.523 58 G N 1.934 110.704 108.800 -0.050 0.000 2.381 58 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.281 58 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.281 58 G C -0.475 174.352 174.900 -0.122 0.000 0.984 58 G CA 0.188 45.250 45.100 -0.062 0.000 1.339 58 G HN 0.364 nan 8.290 nan 0.000 0.485 59 I N -0.050 120.442 120.570 -0.131 0.000 2.865 59 I HA 0.628 4.798 4.170 -0.000 0.000 0.302 59 I C 0.316 176.405 176.117 -0.046 0.000 1.140 59 I CA -1.345 59.774 61.300 -0.301 0.000 1.021 59 I CB 1.994 39.776 38.000 -0.364 0.000 1.233 59 I HN 0.394 nan 8.210 nan 0.000 0.427 60 R N 2.722 123.292 120.500 0.116 0.000 2.902 60 R HA 0.382 4.722 4.340 -0.000 0.000 0.258 60 R C 0.499 177.098 176.300 0.499 0.000 1.071 60 R CA -0.792 55.513 56.100 0.342 0.000 1.024 60 R CB 1.388 31.877 30.300 0.315 0.000 1.184 60 R HN 0.486 nan 8.270 nan 0.000 0.492 61 L N 2.064 123.522 121.223 0.392 0.000 2.051 61 L HA -0.276 4.064 4.340 -0.000 0.000 0.214 61 L C 2.006 179.210 176.870 0.556 0.000 1.076 61 L CA 2.215 57.324 54.840 0.448 0.000 0.758 61 L CB -0.432 41.789 42.059 0.270 0.000 0.890 61 L HN 0.786 nan 8.230 nan 0.000 0.433 62 E N -2.164 118.243 120.200 0.346 0.000 2.171 62 E HA -0.298 4.052 4.350 -0.000 0.000 0.197 62 E C 1.856 178.564 176.600 0.180 0.000 0.997 62 E CA 1.761 58.289 56.400 0.213 0.000 0.810 62 E CB -0.868 28.835 29.700 0.006 0.000 0.738 62 E HN 0.674 nan 8.360 nan 0.000 0.467 63 H N -0.652 118.511 119.070 0.155 0.000 2.521 63 H HA -0.035 4.521 4.556 -0.000 0.000 0.286 63 H C 0.973 176.217 175.328 -0.140 0.000 1.034 63 H CA 0.907 56.930 56.048 -0.041 0.000 1.278 63 H CB -0.064 29.572 29.762 -0.210 0.000 1.386 63 H HN 0.275 nan 8.280 nan 0.000 0.567 64 F N -0.726 119.347 119.950 0.205 0.000 2.773 64 F HA 0.027 4.554 4.527 -0.000 0.000 0.304 64 F C 0.657 176.309 175.800 -0.247 0.000 1.129 64 F CA 0.290 58.290 58.000 -0.001 0.000 1.378 64 F CB 0.169 39.143 39.000 -0.043 0.000 1.095 64 F HN 0.056 nan 8.300 nan 0.000 0.565 65 Y N -0.943 119.457 120.300 0.168 0.000 2.660 65 Y HA 0.267 4.817 4.550 -0.000 0.000 0.254 65 Y C 0.704 176.640 175.900 0.061 0.000 1.176 65 Y CA -0.756 57.414 58.100 0.116 0.000 1.195 65 Y CB -0.011 38.513 38.460 0.106 0.000 1.190 65 Y HN -0.196 nan 8.280 nan 0.000 0.535 66 M N 1.370 121.038 119.600 0.113 0.000 2.217 66 M HA 0.130 4.610 4.480 -0.000 0.000 0.352 66 M C -0.233 176.100 176.300 0.054 0.000 1.376 66 M CA 0.195 55.531 55.300 0.059 0.000 1.107 66 M CB 0.493 33.101 32.600 0.013 0.000 1.723 66 M HN 0.261 nan 8.290 nan 0.000 0.461 67 M N 6.385 126.024 119.600 0.065 0.000 2.088 67 M HA 0.444 4.924 4.480 -0.000 0.000 0.346 67 M C -2.215 174.111 176.300 0.044 0.000 1.111 67 M CA -1.370 53.971 55.300 0.069 0.000 1.017 67 M CB 0.691 33.343 32.600 0.087 0.000 1.568 67 M HN 0.313 nan 8.290 nan 0.000 0.445 68 P HA -0.003 nan 4.420 nan 0.000 0.266 68 P C 0.728 178.045 177.300 0.028 0.000 1.193 68 P CA -0.362 62.752 63.100 0.023 0.000 0.770 68 P CB 0.274 31.989 31.700 0.024 0.000 0.836 69 V N -0.825 119.100 119.914 0.018 0.000 2.719 69 V HA -0.027 4.093 4.120 -0.000 0.000 0.252 69 V C 0.905 177.008 176.094 0.016 0.000 1.065 69 V CA 1.341 63.651 62.300 0.017 0.000 1.086 69 V CB -0.730 31.099 31.823 0.010 0.000 0.700 69 V HN 0.414 nan 8.190 nan 0.000 0.467 70 N N 1.198 119.907 118.700 0.015 0.000 2.451 70 N HA 0.177 4.917 4.740 -0.000 0.000 0.264 70 N C 1.524 177.045 175.510 0.019 0.000 1.167 70 N CA 0.784 53.842 53.050 0.014 0.000 0.898 70 N CB 0.888 39.380 38.487 0.009 0.000 1.176 70 N HN 0.778 nan 8.380 nan 0.000 0.507 71 S N -0.620 115.096 115.700 0.027 0.000 2.371 71 S HA 0.058 4.528 4.470 -0.000 0.000 0.221 71 S C 1.429 176.044 174.600 0.026 0.000 1.036 71 S CA 0.752 58.974 58.200 0.035 0.000 0.965 71 S CB -0.342 62.889 63.200 0.053 0.000 0.845 71 S HN 0.303 nan 8.310 nan 0.000 0.475 72 G N 1.891 110.704 108.800 0.021 0.000 2.333 72 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.296 72 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.296 72 G C 0.052 174.958 174.900 0.010 0.000 1.059 72 G CA 0.195 45.301 45.100 0.011 0.000 1.050 72 G HN 1.571 nan 8.290 nan 0.000 0.508 73 V N -2.226 117.699 119.914 0.019 0.000 2.904 73 V HA 0.733 4.853 4.120 -0.000 0.000 0.305 73 V C 1.540 177.630 176.094 -0.005 0.000 1.067 73 V CA -0.041 62.271 62.300 0.021 0.000 1.044 73 V CB 1.535 33.384 31.823 0.044 0.000 1.050 73 V HN 0.237 nan 8.190 nan 0.000 0.475 74 M N 1.579 121.174 119.600 -0.009 0.000 2.334 74 M HA 0.239 4.719 4.480 -0.000 0.000 0.266 74 M C -0.208 175.888 176.300 -0.341 0.000 1.082 74 M CA 1.418 56.630 55.300 -0.147 0.000 1.141 74 M CB 0.177 32.706 32.600 -0.118 0.000 1.380 74 M HN 0.793 nan 8.290 nan 0.000 0.440 75 Y N -1.163 119.128 120.300 -0.015 0.000 2.658 75 Y HA 0.282 4.832 4.550 -0.000 0.000 0.362 75 Y C -1.947 173.906 175.900 -0.079 0.000 1.017 75 Y CA -2.103 55.958 58.100 -0.066 0.000 1.134 75 Y CB -0.037 38.304 38.460 -0.198 0.000 1.144 75 Y HN 0.027 nan 8.280 nan 0.000 0.655 76 P HA -0.295 nan 4.420 nan 0.000 0.218 76 P C 1.534 178.940 177.300 0.177 0.000 1.154 76 P CA 2.095 65.287 63.100 0.153 0.000 0.872 76 P CB 0.092 31.888 31.700 0.160 0.000 0.790 77 H N -1.290 117.857 119.070 0.128 0.000 2.491 77 H HA 0.036 4.592 4.556 -0.000 0.000 0.290 77 H C 1.741 177.141 175.328 0.119 0.000 1.050 77 H CA 0.777 56.894 56.048 0.116 0.000 1.309 77 H CB -1.336 28.485 29.762 0.098 0.000 1.392 77 H HN 0.194 nan 8.280 nan 0.000 0.554 78 L N 0.196 121.281 121.223 -0.230 0.000 2.552 78 L HA -0.007 4.333 4.340 -0.000 0.000 0.227 78 L C 1.482 178.356 176.870 0.006 0.000 1.146 78 L CA 0.206 54.967 54.840 -0.132 0.000 0.858 78 L CB -0.072 41.857 42.059 -0.216 0.000 0.969 78 L HN 0.156 nan 8.230 nan 0.000 0.451 79 M N -1.170 118.474 119.600 0.074 0.000 2.382 79 M HA 0.035 4.515 4.480 -0.000 0.000 0.247 79 M C 1.812 178.244 176.300 0.220 0.000 1.104 79 M CA 0.427 55.812 55.300 0.142 0.000 1.030 79 M CB -0.326 32.365 32.600 0.152 0.000 1.424 79 M HN 0.263 nan 8.290 nan 0.000 0.486 80 E N -0.168 120.159 120.200 0.212 0.000 2.338 80 E HA -0.031 4.319 4.350 -0.000 0.000 0.197 80 E C 1.929 178.697 176.600 0.281 0.000 1.007 80 E CA 1.170 57.739 56.400 0.283 0.000 0.849 80 E CB -0.558 29.334 29.700 0.319 0.000 0.774 80 E HN 0.466 nan 8.360 nan 0.000 0.506 81 G N 0.785 109.720 108.800 0.224 0.000 2.443 81 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 81 G C 1.191 176.220 174.900 0.214 0.000 1.131 81 G CA 0.522 45.736 45.100 0.190 0.000 0.775 81 G HN 0.340 nan 8.290 nan 0.000 0.547 82 F N 0.318 120.325 119.950 0.096 0.000 2.387 82 F HA 0.264 4.791 4.527 -0.000 0.000 0.294 82 F C 2.174 178.085 175.800 0.185 0.000 1.093 82 F CA -0.061 58.020 58.000 0.134 0.000 1.420 82 F CB 0.011 39.074 39.000 0.105 0.000 1.086 82 F HN -0.036 nan 8.300 nan 0.000 0.531 83 L N 1.907 123.175 121.223 0.075 0.000 1.990 83 L HA -0.179 4.161 4.340 -0.000 0.000 0.213 83 L C -0.395 176.374 176.870 -0.169 0.000 1.072 83 L CA 2.360 57.163 54.840 -0.060 0.000 0.755 83 L CB -2.381 39.698 42.059 0.032 0.000 0.889 83 L HN 0.073 nan 8.230 nan 0.000 0.432 84 P HA -0.256 nan 4.420 nan 0.000 0.216 84 P C 1.930 179.293 177.300 0.105 0.000 1.150 84 P CA 1.574 64.636 63.100 -0.062 0.000 0.837 84 P CB -0.278 31.347 31.700 -0.125 0.000 0.786 85 F N 1.037 120.947 119.950 -0.068 0.000 2.075 85 F HA -0.164 4.363 4.527 -0.000 0.000 0.297 85 F C 2.580 178.226 175.800 -0.256 0.000 1.113 85 F CA 2.048 59.992 58.000 -0.094 0.000 1.218 85 F CB -0.964 37.943 39.000 -0.156 0.000 0.984 85 F HN -0.126 nan 8.300 nan 0.000 0.472 86 S N 0.316 115.616 115.700 -0.667 0.000 2.353 86 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 86 S C 1.766 176.083 174.600 -0.471 0.000 1.035 86 S CA 2.137 59.931 58.200 -0.676 0.000 1.025 86 S CB -0.756 62.146 63.200 -0.498 0.000 0.902 86 S HN 0.645 nan 8.310 nan 0.000 0.440 87 N N 0.944 119.455 118.700 -0.314 0.000 2.120 87 N HA -0.004 4.736 4.740 -0.000 0.000 0.188 87 N C 1.843 177.206 175.510 -0.245 0.000 1.024 87 N CA 1.191 54.052 53.050 -0.314 0.000 0.852 87 N CB -0.260 38.124 38.487 -0.171 0.000 1.003 87 N HN 0.267 nan 8.380 nan 0.000 0.424 88 L N 0.805 122.015 121.223 -0.022 0.000 2.012 88 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 88 L C 1.865 178.635 176.870 -0.168 0.000 1.073 88 L CA 1.461 56.333 54.840 0.054 0.000 0.748 88 L CB -0.364 41.604 42.059 -0.151 0.000 0.891 88 L HN 0.114 nan 8.230 nan 0.000 0.431 89 V N -0.256 119.442 119.914 -0.360 0.000 2.295 89 V HA -0.299 3.821 4.120 -0.000 0.000 0.246 89 V C 2.589 178.521 176.094 -0.270 0.000 1.049 89 V CA 2.303 64.415 62.300 -0.313 0.000 1.024 89 V CB -0.759 30.749 31.823 -0.525 0.000 0.648 89 V HN 0.528 nan 8.190 nan 0.000 0.447 90 T N -0.997 113.340 114.554 -0.363 0.000 2.720 90 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 90 T C 1.671 176.144 174.700 -0.378 0.000 1.037 90 T CA 2.183 64.056 62.100 -0.380 0.000 1.144 90 T CB -0.392 68.191 68.868 -0.476 0.000 0.864 90 T HN 0.685 nan 8.240 nan 0.000 0.444 91 H N 0.495 119.430 119.070 -0.226 0.000 2.363 91 H HA 0.204 4.760 4.556 -0.000 0.000 0.301 91 H C 2.202 177.407 175.328 -0.206 0.000 1.074 91 H CA 0.698 56.593 56.048 -0.255 0.000 1.354 91 H CB -0.231 29.369 29.762 -0.271 0.000 1.397 91 H HN 0.154 nan 8.280 nan 0.000 0.516 92 L N 0.654 121.785 121.223 -0.152 0.000 2.261 92 L HA -0.194 4.146 4.340 -0.000 0.000 0.216 92 L C 1.493 178.108 176.870 -0.424 0.000 1.114 92 L CA 0.799 55.412 54.840 -0.378 0.000 0.777 92 L CB -0.201 41.360 42.059 -0.831 0.000 0.910 92 L HN 0.335 nan 8.230 nan 0.000 0.440 93 D N -0.890 119.351 120.400 -0.265 0.000 2.144 93 D HA -0.178 4.462 4.640 -0.000 0.000 0.199 93 D C 2.380 178.596 176.300 -0.140 0.000 0.984 93 D CA 1.598 55.495 54.000 -0.173 0.000 0.834 93 D CB 0.089 40.819 40.800 -0.117 0.000 0.955 93 D HN 0.212 nan 8.370 nan 0.000 0.465 94 S N -1.187 114.452 115.700 -0.101 0.000 2.421 94 S HA -0.056 4.414 4.470 -0.000 0.000 0.224 94 S C 1.774 176.392 174.600 0.030 0.000 1.035 94 S CA 0.025 58.197 58.200 -0.046 0.000 0.953 94 S CB -0.294 62.870 63.200 -0.060 0.000 0.810 94 S HN 0.172 nan 8.310 nan 0.000 0.497 95 F N 2.313 122.188 119.950 -0.125 0.000 2.149 95 F HA 0.341 4.868 4.527 -0.000 0.000 0.294 95 F C 1.773 177.425 175.800 -0.247 0.000 1.095 95 F CA 0.862 58.805 58.000 -0.096 0.000 1.276 95 F CB -0.541 38.472 39.000 0.023 0.000 1.023 95 F HN 0.160 nan 8.300 nan 0.000 0.480 96 L N 0.477 121.420 121.223 -0.466 0.000 2.083 96 L HA -0.146 4.194 4.340 -0.000 0.000 0.209 96 L C -0.504 176.090 176.870 -0.459 0.000 1.083 96 L CA 1.223 55.695 54.840 -0.614 0.000 0.752 96 L CB -2.117 39.538 42.059 -0.673 0.000 0.899 96 L HN 0.108 nan 8.230 nan 0.000 0.433 97 P HA -0.189 nan 4.420 nan 0.000 0.216 97 P C 1.781 178.916 177.300 -0.274 0.000 1.150 97 P CA 1.508 64.467 63.100 -0.234 0.000 0.843 97 P CB 0.041 31.647 31.700 -0.157 0.000 0.787 98 I N -1.091 119.260 120.570 -0.364 0.000 2.226 98 I HA -0.238 3.932 4.170 -0.000 0.000 0.245 98 I C 1.461 177.250 176.117 -0.547 0.000 1.100 98 I CA 1.319 62.352 61.300 -0.444 0.000 1.374 98 I CB -0.704 36.962 38.000 -0.556 0.000 1.057 98 I HN -0.023 nan 8.210 nan 0.000 0.413 99 C N 1.737 120.615 119.300 -0.705 0.000 2.507 99 C HA 0.145 4.605 4.460 -0.000 0.000 0.301 99 C C 1.104 175.939 174.990 -0.259 0.000 1.351 99 C CA -0.343 58.386 59.018 -0.482 0.000 1.650 99 C CB -1.910 25.492 27.740 -0.563 0.000 1.676 99 C HN 0.481 nan 8.230 nan 0.000 0.594 100 R N -1.603 118.755 120.500 -0.237 0.000 3.872 100 R HA -0.135 4.205 4.340 -0.000 0.000 0.341 100 R C -0.666 175.571 176.300 -0.105 0.000 1.172 100 R CA 0.413 56.427 56.100 -0.143 0.000 0.901 100 R CB -2.257 27.982 30.300 -0.102 0.000 1.422 100 R HN 0.452 nan 8.270 nan 0.000 0.523 101 V N 1.966 121.788 119.914 -0.154 0.000 2.357 101 V HA 0.277 4.397 4.120 -0.000 0.000 0.284 101 V C 0.941 176.954 176.094 -0.133 0.000 1.018 101 V CA -0.558 61.675 62.300 -0.111 0.000 0.841 101 V CB 1.771 33.474 31.823 -0.201 0.000 0.991 101 V HN 0.143 nan 8.190 nan 0.000 0.437 102 N N 2.595 121.264 118.700 -0.052 0.000 2.294 102 N HA 0.017 4.757 4.740 -0.000 0.000 0.186 102 N C 0.683 176.193 175.510 -0.000 0.000 1.107 102 N CA 0.269 53.294 53.050 -0.043 0.000 0.884 102 N CB 0.598 39.067 38.487 -0.031 0.000 1.030 102 N HN 0.829 nan 8.380 nan 0.000 0.482 103 D N -0.038 120.389 120.400 0.046 0.000 2.722 103 D HA -0.004 4.636 4.640 -0.000 0.000 0.239 103 D C -0.101 176.263 176.300 0.106 0.000 1.249 103 D CA -0.629 53.419 54.000 0.079 0.000 0.830 103 D CB -0.960 39.904 40.800 0.108 0.000 1.025 103 D HN -0.009 nan 8.370 nan 0.000 0.486 104 F N 2.571 122.438 119.950 -0.140 0.000 2.429 104 F HA 0.254 4.781 4.527 -0.000 0.000 0.348 104 F C 0.382 176.131 175.800 -0.084 0.000 1.109 104 F CA -0.372 57.502 58.000 -0.211 0.000 1.232 104 F CB 0.805 39.541 39.000 -0.441 0.000 1.157 104 F HN 0.053 nan 8.300 nan 0.000 0.564 105 E N 1.530 121.263 120.200 -0.777 0.000 2.393 105 E HA 0.284 4.634 4.350 -0.000 0.000 0.273 105 E C 0.067 176.300 176.600 -0.612 0.000 0.918 105 E CA -0.526 55.596 56.400 -0.462 0.000 0.773 105 E CB 1.509 31.091 29.700 -0.196 0.000 1.275 105 E HN 0.566 nan 8.360 nan 0.000 0.451 106 T N -0.295 114.124 114.554 -0.225 0.000 2.778 106 T HA -0.239 4.111 4.350 -0.000 0.000 0.269 106 T C 1.880 176.597 174.700 0.028 0.000 1.050 106 T CA 1.443 63.525 62.100 -0.031 0.000 1.137 106 T CB -0.464 68.501 68.868 0.162 0.000 0.860 106 T HN 0.570 nan 8.240 nan 0.000 0.468 107 A N 2.019 124.819 122.820 -0.033 0.000 2.070 107 A HA -0.126 4.194 4.320 -0.000 0.000 0.220 107 A C 2.118 179.696 177.584 -0.010 0.000 1.159 107 A CA 1.431 53.469 52.037 0.001 0.000 0.656 107 A CB -0.584 18.409 19.000 -0.011 0.000 0.800 107 A HN 0.412 nan 8.150 nan 0.000 0.453 108 D N 0.131 120.453 120.400 -0.129 0.000 2.144 108 D HA -0.128 4.512 4.640 -0.000 0.000 0.199 108 D C 1.790 178.178 176.300 0.146 0.000 0.984 108 D CA 1.063 55.041 54.000 -0.037 0.000 0.834 108 D CB -0.115 40.550 40.800 -0.225 0.000 0.955 108 D HN 0.388 nan 8.370 nan 0.000 0.465 109 I N 0.481 121.147 120.570 0.160 0.000 2.277 109 I HA -0.108 4.062 4.170 -0.000 0.000 0.243 109 I C 2.498 178.781 176.117 0.276 0.000 1.094 109 I CA 0.635 62.125 61.300 0.318 0.000 1.393 109 I CB -0.990 37.249 38.000 0.398 0.000 1.078 109 I HN 0.006 nan 8.210 nan 0.000 0.417 110 L N -0.615 120.740 121.223 0.220 0.000 2.240 110 L HA -0.061 4.279 4.340 -0.000 0.000 0.211 110 L C 0.977 177.894 176.870 0.079 0.000 1.106 110 L CA 0.539 55.447 54.840 0.113 0.000 0.793 110 L CB 0.037 42.117 42.059 0.035 0.000 0.927 110 L HN 0.286 nan 8.230 nan 0.000 0.446 111 C N 0.642 119.990 119.300 0.080 0.000 3.432 111 C HA 0.371 4.831 4.460 -0.000 0.000 0.242 111 C C -2.559 172.464 174.990 0.054 0.000 1.152 111 C CA -1.480 57.569 59.018 0.052 0.000 1.242 111 C CB -0.011 27.745 27.740 0.027 0.000 1.802 111 C HN -0.032 nan 8.230 nan 0.000 0.577 112 P HA 0.391 nan 4.420 nan 0.000 0.275 112 P C -0.867 176.452 177.300 0.032 0.000 1.228 112 P CA 0.165 63.316 63.100 0.084 0.000 0.786 112 P CB 0.690 32.466 31.700 0.127 0.000 0.927 113 K N 1.313 121.717 120.400 0.006 0.000 2.164 113 K HA 0.591 4.911 4.320 -0.000 0.000 0.258 113 K C 1.125 177.703 176.600 -0.037 0.000 0.951 113 K CA -0.568 55.702 56.287 -0.029 0.000 0.844 113 K CB 0.856 33.331 32.500 -0.042 0.000 1.099 113 K HN 0.283 nan 8.250 nan 0.000 0.435 114 A N 2.833 125.627 122.820 -0.043 0.000 1.859 114 A HA -0.246 4.074 4.320 -0.000 0.000 0.217 114 A C 1.553 179.150 177.584 0.023 0.000 1.198 114 A CA 1.835 53.870 52.037 -0.003 0.000 0.629 114 A CB -0.408 18.552 19.000 -0.066 0.000 0.830 114 A HN 0.745 nan 8.150 nan 0.000 0.446 115 K N -0.924 119.475 120.400 -0.001 0.000 2.025 115 K HA -0.105 4.215 4.320 -0.000 0.000 0.207 115 K C 2.387 178.918 176.600 -0.115 0.000 1.049 115 K CA 1.441 57.723 56.287 -0.009 0.000 0.933 115 K CB -0.217 32.284 32.500 0.003 0.000 0.714 115 K HN 0.382 nan 8.250 nan 0.000 0.438 116 R N 0.365 120.740 120.500 -0.208 0.000 2.083 116 R HA -0.118 4.222 4.340 -0.000 0.000 0.237 116 R C 2.566 178.370 176.300 -0.827 0.000 1.137 116 R CA 2.086 57.879 56.100 -0.510 0.000 0.951 116 R CB -0.673 29.366 30.300 -0.435 0.000 0.851 116 R HN 0.401 nan 8.270 nan 0.000 0.434 117 T N -1.517 112.802 114.554 -0.392 0.000 2.951 117 T HA -0.099 4.251 4.350 -0.000 0.000 0.268 117 T C 1.995 176.688 174.700 -0.012 0.000 1.073 117 T CA 1.215 63.223 62.100 -0.154 0.000 1.134 117 T CB -0.155 68.777 68.868 0.107 0.000 0.884 117 T HN 0.277 nan 8.240 nan 0.000 0.479 118 S N 1.257 116.946 115.700 -0.019 0.000 2.428 118 S HA -0.011 4.459 4.470 -0.000 0.000 0.230 118 S C 2.226 176.874 174.600 0.080 0.000 1.014 118 S CA 0.389 58.629 58.200 0.067 0.000 0.957 118 S CB -0.491 62.763 63.200 0.090 0.000 0.784 118 S HN 0.539 nan 8.310 nan 0.000 0.499 119 R N 0.143 120.635 120.500 -0.014 0.000 2.075 119 R HA 0.033 4.373 4.340 -0.000 0.000 0.232 119 R C 2.008 178.462 176.300 0.256 0.000 1.126 119 R CA 1.727 57.865 56.100 0.063 0.000 0.963 119 R CB -0.424 29.869 30.300 -0.012 0.000 0.858 119 R HN 0.591 nan 8.270 nan 0.000 0.435 120 F N 0.672 120.718 119.950 0.160 0.000 2.075 120 F HA -0.236 4.291 4.527 -0.000 0.000 0.297 120 F C 2.267 178.183 175.800 0.192 0.000 1.113 120 F CA 0.532 58.642 58.000 0.182 0.000 1.218 120 F CB -0.279 38.899 39.000 0.297 0.000 0.984 120 F HN 0.024 nan 8.300 nan 0.000 0.472 121 L N -0.536 120.922 121.223 0.391 0.000 2.127 121 L HA -0.225 4.115 4.340 -0.000 0.000 0.211 121 L C 2.497 179.499 176.870 0.219 0.000 1.089 121 L CA 0.923 55.920 54.840 0.262 0.000 0.757 121 L CB -0.734 41.423 42.059 0.163 0.000 0.899 121 L HN 0.087 nan 8.230 nan 0.000 0.434 122 S N 0.058 115.902 115.700 0.240 0.000 2.368 122 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 122 S C 2.054 176.789 174.600 0.226 0.000 1.030 122 S CA 1.286 59.658 58.200 0.286 0.000 0.999 122 S CB -0.553 62.810 63.200 0.272 0.000 0.844 122 S HN 0.615 nan 8.310 nan 0.000 0.459 123 G N 1.435 110.343 108.800 0.181 0.000 2.418 123 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.217 123 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.217 123 G C 1.351 176.312 174.900 0.101 0.000 1.158 123 G CA 0.657 45.821 45.100 0.107 0.000 0.771 123 G HN 0.467 nan 8.290 nan 0.000 0.545 124 I N 0.361 121.007 120.570 0.128 0.000 2.163 124 I HA -0.120 4.050 4.170 -0.000 0.000 0.240 124 I C 2.668 178.924 176.117 0.232 0.000 1.081 124 I CA 0.839 62.248 61.300 0.181 0.000 1.353 124 I CB -0.209 37.951 38.000 0.268 0.000 1.054 124 I HN 0.113 nan 8.210 nan 0.000 0.407 125 I N 0.984 121.660 120.570 0.176 0.000 2.248 125 I HA -0.340 3.830 4.170 -0.000 0.000 0.248 125 I C 2.204 178.443 176.117 0.204 0.000 1.107 125 I CA 1.294 62.660 61.300 0.111 0.000 1.373 125 I CB -0.492 37.503 38.000 -0.007 0.000 1.055 125 I HN 0.342 nan 8.210 nan 0.000 0.418 126 N N 0.746 119.604 118.700 0.264 0.000 2.058 126 N HA -0.228 4.512 4.740 -0.000 0.000 0.191 126 N C 1.809 177.473 175.510 0.256 0.000 1.037 126 N CA 1.470 54.684 53.050 0.274 0.000 0.848 126 N CB -0.760 37.833 38.487 0.176 0.000 1.021 126 N HN 0.324 nan 8.380 nan 0.000 0.422 127 F N 1.682 121.687 119.950 0.091 0.000 2.126 127 F HA -0.102 4.425 4.527 -0.000 0.000 0.299 127 F C 2.189 178.083 175.800 0.156 0.000 1.096 127 F CA 1.117 59.174 58.000 0.096 0.000 1.255 127 F CB -0.235 38.765 39.000 -0.001 0.000 0.997 127 F HN -0.047 nan 8.300 nan 0.000 0.479 128 I N -0.336 120.249 120.570 0.025 0.000 2.264 128 I HA -0.357 3.813 4.170 -0.000 0.000 0.248 128 I C 2.179 178.175 176.117 -0.202 0.000 1.111 128 I CA 1.735 62.948 61.300 -0.145 0.000 1.382 128 I CB -0.534 37.429 38.000 -0.060 0.000 1.060 128 I HN 0.215 nan 8.210 nan 0.000 0.418 129 H N -1.047 118.029 119.070 0.010 0.000 2.389 129 H HA -0.193 4.363 4.556 -0.000 0.000 0.299 129 H C 1.905 177.232 175.328 -0.001 0.000 1.081 129 H CA 1.888 57.953 56.048 0.027 0.000 1.345 129 H CB -0.067 29.747 29.762 0.087 0.000 1.393 129 H HN 0.233 nan 8.280 nan 0.000 0.520 130 F N 2.097 122.019 119.950 -0.046 0.000 2.134 130 F HA -0.175 4.351 4.527 -0.000 0.000 0.299 130 F C 2.353 178.020 175.800 -0.222 0.000 1.097 130 F CA 1.408 59.341 58.000 -0.113 0.000 1.264 130 F CB 0.057 38.993 39.000 -0.106 0.000 1.001 130 F HN 0.061 nan 8.300 nan 0.000 0.479 131 R N 0.208 120.507 120.500 -0.335 0.000 2.148 131 R HA -0.087 4.253 4.340 -0.000 0.000 0.227 131 R C 1.819 177.961 176.300 -0.262 0.000 1.103 131 R CA 1.644 57.520 56.100 -0.373 0.000 0.983 131 R CB -1.242 28.766 30.300 -0.486 0.000 0.874 131 R HN 0.312 nan 8.270 nan 0.000 0.451 132 E N 0.824 120.902 120.200 -0.203 0.000 2.085 132 E HA -0.179 4.171 4.350 -0.000 0.000 0.194 132 E C 2.064 178.578 176.600 -0.144 0.000 0.994 132 E CA 1.373 57.694 56.400 -0.131 0.000 0.801 132 E CB -0.154 29.506 29.700 -0.067 0.000 0.743 132 E HN 0.540 nan 8.360 nan 0.000 0.453 133 A N 0.426 123.121 122.820 -0.208 0.000 1.902 133 A HA -0.192 4.128 4.320 -0.000 0.000 0.217 133 A C 2.404 179.832 177.584 -0.260 0.000 1.181 133 A CA 1.261 53.154 52.037 -0.239 0.000 0.623 133 A CB -0.712 18.093 19.000 -0.324 0.000 0.818 133 A HN 0.390 nan 8.150 nan 0.000 0.443 134 C N -1.334 117.755 119.300 -0.350 0.000 2.435 134 C HA -0.008 4.452 4.460 -0.000 0.000 0.279 134 C C 2.737 177.691 174.990 -0.059 0.000 1.321 134 C CA 0.832 59.721 59.018 -0.215 0.000 1.752 134 C CB -1.267 26.334 27.740 -0.230 0.000 1.959 134 C HN 0.612 nan 8.230 nan 0.000 0.500 135 R N 1.130 121.582 120.500 -0.080 0.000 2.083 135 R HA -0.197 4.143 4.340 -0.000 0.000 0.237 135 R C 2.244 178.575 176.300 0.050 0.000 1.137 135 R CA 2.158 58.257 56.100 -0.001 0.000 0.951 135 R CB -0.458 29.818 30.300 -0.040 0.000 0.851 135 R HN 0.718 nan 8.270 nan 0.000 0.434 136 E N -0.555 119.634 120.200 -0.018 0.000 2.049 136 E HA -0.185 4.165 4.350 -0.000 0.000 0.198 136 E C 1.610 178.190 176.600 -0.033 0.000 1.007 136 E CA 2.385 58.766 56.400 -0.032 0.000 0.809 136 E CB -0.143 29.518 29.700 -0.065 0.000 0.749 136 E HN 0.236 nan 8.360 nan 0.000 0.450 137 T N -0.291 114.241 114.554 -0.037 0.000 2.684 137 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 137 T C 1.494 176.213 174.700 0.032 0.000 1.036 137 T CA 1.555 63.615 62.100 -0.067 0.000 1.148 137 T CB -0.650 68.215 68.868 -0.005 0.000 0.863 137 T HN 0.371 nan 8.240 nan 0.000 0.436 138 Y N 1.613 121.947 120.300 0.056 0.000 2.145 138 Y HA -0.108 4.442 4.550 -0.000 0.000 0.286 138 Y C 2.352 178.341 175.900 0.149 0.000 1.145 138 Y CA 1.349 59.544 58.100 0.158 0.000 1.148 138 Y CB -0.317 38.199 38.460 0.093 0.000 0.981 138 Y HN 0.054 nan 8.280 nan 0.000 0.507 139 M N -0.014 119.708 119.600 0.204 0.000 2.296 139 M HA -0.195 4.285 4.480 -0.000 0.000 0.265 139 M C 2.093 178.439 176.300 0.076 0.000 1.064 139 M CA 1.654 57.033 55.300 0.132 0.000 1.109 139 M CB -0.757 31.924 32.600 0.134 0.000 1.396 139 M HN 0.459 nan 8.290 nan 0.000 0.430 140 E N 0.196 120.394 120.200 -0.003 0.000 2.072 140 E HA -0.149 4.201 4.350 -0.000 0.000 0.190 140 E C 1.763 178.380 176.600 0.029 0.000 0.982 140 E CA 1.041 57.414 56.400 -0.046 0.000 0.803 140 E CB 0.116 29.692 29.700 -0.207 0.000 0.755 140 E HN 0.310 nan 8.360 nan 0.000 0.453 141 F N 0.454 120.428 119.950 0.040 0.000 2.146 141 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 141 F C 2.156 178.012 175.800 0.094 0.000 1.096 141 F CA 0.581 58.628 58.000 0.077 0.000 1.275 141 F CB -0.580 38.411 39.000 -0.015 0.000 1.008 141 F HN 0.118 nan 8.300 nan 0.000 0.480 142 L N -0.370 120.907 121.223 0.088 0.000 2.017 142 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 142 L C 2.355 179.320 176.870 0.159 0.000 1.073 142 L CA 1.728 56.579 54.840 0.019 0.000 0.745 142 L CB -0.947 41.038 42.059 -0.123 0.000 0.894 142 L HN 0.421 nan 8.230 nan 0.000 0.432 143 W N 0.218 121.532 121.300 0.023 0.000 2.350 143 W HA -0.232 4.428 4.660 0.000 0.000 0.289 143 W C 2.074 178.606 176.519 0.021 0.000 1.215 143 W CA 1.734 59.089 57.345 0.018 0.000 1.236 143 W CB -0.178 29.279 29.460 -0.005 0.000 1.130 143 W HN 0.376 nan 8.180 nan 0.000 0.541 144 Q N -0.931 118.962 119.800 0.155 0.000 2.119 144 Q HA -0.213 4.127 4.340 -0.000 0.000 0.201 144 Q C 1.921 177.800 176.000 -0.201 0.000 0.972 144 Q CA 1.756 57.547 55.803 -0.021 0.000 0.847 144 Q CB -0.497 28.281 28.738 0.067 0.000 0.903 144 Q HN 0.394 nan 8.270 nan 0.000 0.433 145 Y N 0.658 120.927 120.300 -0.052 0.000 2.397 145 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 145 Y C 2.176 178.008 175.900 -0.115 0.000 1.115 145 Y CA 0.883 58.940 58.100 -0.072 0.000 1.208 145 Y CB 0.270 38.699 38.460 -0.052 0.000 1.046 145 Y HN 0.044 nan 8.280 nan 0.000 0.552 146 K N -1.238 119.153 120.400 -0.015 0.000 2.432 146 K HA -0.003 4.317 4.320 -0.000 0.000 0.196 146 K C 1.917 178.377 176.600 -0.233 0.000 1.038 146 K CA 1.254 57.485 56.287 -0.094 0.000 0.986 146 K CB -0.034 32.426 32.500 -0.068 0.000 0.782 146 K HN -0.000 nan 8.250 nan 0.000 0.485 147 S N 0.109 115.584 115.700 -0.374 0.000 2.458 147 S HA 0.056 4.526 4.470 -0.000 0.000 0.223 147 S C 1.535 175.968 174.600 -0.279 0.000 1.019 147 S CA 0.490 58.408 58.200 -0.471 0.000 0.937 147 S CB -0.069 62.666 63.200 -0.776 0.000 0.788 147 S HN 0.407 nan 8.310 nan 0.000 0.511 148 S N 0.935 116.499 115.700 -0.227 0.000 2.496 148 S HA 0.304 4.774 4.470 -0.000 0.000 0.224 148 S C 1.851 176.387 174.600 -0.107 0.000 0.996 148 S CA 0.602 58.701 58.200 -0.168 0.000 0.927 148 S CB -0.006 63.068 63.200 -0.210 0.000 0.774 148 S HN 0.610 nan 8.310 nan 0.000 0.524 149 A N 1.277 124.043 122.820 -0.090 0.000 2.123 149 A HA 0.017 4.337 4.320 -0.000 0.000 0.214 149 A C 1.593 179.136 177.584 -0.068 0.000 1.152 149 A CA 0.799 52.804 52.037 -0.054 0.000 0.728 149 A CB -0.128 18.854 19.000 -0.029 0.000 0.814 149 A HN 0.259 nan 8.150 nan 0.000 0.464 150 D N -0.139 120.200 120.400 -0.101 0.000 2.162 150 D HA -0.033 4.607 4.640 -0.000 0.000 0.205 150 D C 1.419 177.671 176.300 -0.080 0.000 0.964 150 D CA 0.716 54.659 54.000 -0.096 0.000 0.847 150 D CB -0.135 40.585 40.800 -0.133 0.000 0.988 150 D HN 0.103 nan 8.370 nan 0.000 0.480 151 K N 0.359 120.704 120.400 -0.092 0.000 2.585 151 K HA -0.002 4.318 4.320 -0.000 0.000 0.194 151 K C 1.594 178.162 176.600 -0.054 0.000 1.037 151 K CA 0.200 56.444 56.287 -0.071 0.000 0.964 151 K CB 0.091 32.544 32.500 -0.079 0.000 0.787 151 K HN 0.178 nan 8.250 nan 0.000 0.488 152 M N -0.104 119.465 119.600 -0.051 0.000 2.276 152 M HA -0.029 4.451 4.480 -0.000 0.000 0.262 152 M C 1.823 178.105 176.300 -0.030 0.000 1.098 152 M CA 1.368 56.646 55.300 -0.037 0.000 1.167 152 M CB -0.575 32.006 32.600 -0.032 0.000 1.337 152 M HN 0.096 nan 8.290 nan 0.000 0.446 153 Q N -0.301 119.480 119.800 -0.032 0.000 2.291 153 Q HA -0.168 4.172 4.340 -0.000 0.000 0.205 153 Q C 1.713 177.698 176.000 -0.025 0.000 0.970 153 Q CA 0.891 56.678 55.803 -0.025 0.000 0.876 153 Q CB -0.035 28.688 28.738 -0.025 0.000 0.935 153 Q HN 0.564 nan 8.270 nan 0.000 0.455 154 Q N 0.022 119.804 119.800 -0.030 0.000 2.444 154 Q HA 0.029 4.369 4.340 -0.000 0.000 0.206 154 Q C 1.406 177.392 176.000 -0.023 0.000 0.948 154 Q CA 0.174 55.961 55.803 -0.027 0.000 0.946 154 Q CB 0.423 29.141 28.738 -0.033 0.000 1.027 154 Q HN 0.325 nan 8.270 nan 0.000 0.513 155 L N -0.684 120.525 121.223 -0.023 0.000 2.717 155 L HA 0.244 4.584 4.340 -0.000 0.000 0.239 155 L C 0.046 176.907 176.870 -0.016 0.000 1.086 155 L CA -0.113 54.715 54.840 -0.020 0.000 0.897 155 L CB 0.515 42.560 42.059 -0.023 0.000 1.214 155 L HN 0.085 nan 8.230 nan 0.000 0.508 156 N N 0.000 118.691 118.700 -0.016 0.000 1.763 156 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 156 N CA 0.000 53.042 53.050 -0.013 0.000 0.885 156 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 156 N HN 0.000 nan 8.380 nan 0.000 0.667