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 2nyx_1_D DATA FIRST_RESID 10 DATA SEQUENCE AEESVDVITD ALLTASRLLV AISAHSIAQV DENITIPQFR TLVILSNHGP DATA SEQUENCE INLATLATLL GVQPSATGRX VDRLVGAELI DRLPHPTSRR ELLAALTKRG DATA SEQUENCE RDVVRQVTEH RRTEIARIVE QXAPAERHGL VRALTAFTEA GGEPDAR 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 10 A HA 0.000 nan 4.320 nan 0.000 0.244 10 A C 0.000 177.586 177.584 0.004 0.000 1.274 10 A CA 0.000 52.039 52.037 0.003 0.000 0.836 10 A CB 0.000 19.002 19.000 0.003 0.000 0.831 11 E N 1.562 121.765 120.200 0.005 0.000 2.505 11 E HA 0.306 4.656 4.350 -0.000 0.000 0.212 11 E C 0.238 176.842 176.600 0.006 0.000 0.825 11 E CA 0.624 57.027 56.400 0.005 0.000 1.333 11 E CB 0.009 29.712 29.700 0.005 0.000 1.319 11 E HN 0.729 nan 8.360 nan 0.000 0.658 12 E N 0.637 120.841 120.200 0.007 0.000 2.689 12 E HA -0.294 4.056 4.350 -0.000 0.000 0.165 12 E C 0.001 176.604 176.600 0.006 0.000 1.609 12 E CA 0.599 57.004 56.400 0.007 0.000 0.674 12 E CB -1.373 28.332 29.700 0.008 0.000 1.103 12 E HN 0.478 nan 8.360 nan 0.000 0.373 13 S N 0.347 116.050 115.700 0.005 0.000 1.411 13 S HA -0.310 4.160 4.470 -0.000 0.000 0.245 13 S C 1.093 175.697 174.600 0.006 0.000 0.674 13 S CA 1.618 59.821 58.200 0.005 0.000 1.197 13 S CB -1.250 61.953 63.200 0.006 0.000 1.384 13 S HN 0.638 nan 8.310 nan 0.000 0.504 14 V N 3.301 123.221 119.914 0.009 0.000 2.515 14 V HA -0.080 4.040 4.120 -0.000 0.000 0.250 14 V C 2.157 178.258 176.094 0.011 0.000 1.058 14 V CA 2.365 64.673 62.300 0.013 0.000 1.064 14 V CB -0.740 31.094 31.823 0.018 0.000 0.675 14 V HN 0.650 nan 8.190 nan 0.000 0.461 15 D N 0.071 120.476 120.400 0.009 0.000 2.117 15 D HA -0.136 4.504 4.640 -0.000 0.000 0.197 15 D C 2.190 178.492 176.300 0.004 0.000 0.987 15 D CA 1.345 55.350 54.000 0.007 0.000 0.829 15 D CB -0.280 40.524 40.800 0.006 0.000 0.961 15 D HN 0.345 nan 8.370 nan 0.000 0.460 16 V N 1.787 121.702 119.914 0.002 0.000 2.343 16 V HA -0.204 3.916 4.120 -0.000 0.000 0.247 16 V C 2.522 178.613 176.094 -0.005 0.000 1.051 16 V CA 0.956 63.255 62.300 -0.002 0.000 1.036 16 V CB -0.235 31.587 31.823 -0.002 0.000 0.654 16 V HN 0.158 nan 8.190 nan 0.000 0.451 17 I N 0.276 120.843 120.570 -0.005 0.000 2.179 17 I HA -0.212 3.958 4.170 -0.000 0.000 0.242 17 I C 2.577 178.685 176.117 -0.015 0.000 1.088 17 I CA 1.997 63.290 61.300 -0.012 0.000 1.357 17 I CB -1.738 36.258 38.000 -0.007 0.000 1.051 17 I HN 0.328 nan 8.210 nan 0.000 0.409 18 T N 0.462 115.013 114.554 -0.004 0.000 2.684 18 T HA -0.216 4.134 4.350 -0.000 0.000 0.267 18 T C 1.665 176.362 174.700 -0.006 0.000 1.036 18 T CA 1.792 63.892 62.100 -0.000 0.000 1.148 18 T CB -0.303 68.572 68.868 0.013 0.000 0.863 18 T HN 0.247 nan 8.240 nan 0.000 0.436 19 D N 0.980 121.377 120.400 -0.005 0.000 2.104 19 D HA -0.065 4.575 4.640 -0.000 0.000 0.194 19 D C 2.277 178.569 176.300 -0.013 0.000 0.994 19 D CA 1.352 55.348 54.000 -0.006 0.000 0.830 19 D CB -0.413 40.384 40.800 -0.004 0.000 0.959 19 D HN 0.376 nan 8.370 nan 0.000 0.452 20 A N 0.031 122.840 122.820 -0.019 0.000 1.933 20 A HA -0.112 4.208 4.320 -0.000 0.000 0.218 20 A C 2.474 180.035 177.584 -0.038 0.000 1.175 20 A CA 0.989 53.010 52.037 -0.026 0.000 0.628 20 A CB -0.687 18.296 19.000 -0.028 0.000 0.814 20 A HN 0.332 nan 8.150 nan 0.000 0.444 21 L N -0.814 120.380 121.223 -0.048 0.000 2.156 21 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 21 L C 2.439 179.280 176.870 -0.048 0.000 1.095 21 L CA 0.541 55.337 54.840 -0.073 0.000 0.770 21 L CB -0.463 41.535 42.059 -0.101 0.000 0.914 21 L HN 0.355 nan 8.230 nan 0.000 0.439 22 L N -0.768 120.441 121.223 -0.024 0.000 2.012 22 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 22 L C 2.629 179.492 176.870 -0.012 0.000 1.073 22 L CA 1.633 56.468 54.840 -0.009 0.000 0.748 22 L CB -0.883 41.176 42.059 -0.001 0.000 0.891 22 L HN 0.222 nan 8.230 nan 0.000 0.431 23 T N -0.316 114.228 114.554 -0.015 0.000 2.701 23 T HA -0.149 4.201 4.350 -0.000 0.000 0.263 23 T C 1.938 176.625 174.700 -0.021 0.000 1.040 23 T CA 1.384 63.475 62.100 -0.015 0.000 1.147 23 T CB -0.247 68.612 68.868 -0.015 0.000 0.865 23 T HN 0.436 nan 8.240 nan 0.000 0.426 24 A N 1.575 124.375 122.820 -0.032 0.000 2.015 24 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 24 A C 2.387 179.946 177.584 -0.042 0.000 1.163 24 A CA 1.792 53.805 52.037 -0.040 0.000 0.646 24 A CB -0.544 18.423 19.000 -0.056 0.000 0.806 24 A HN 0.578 nan 8.150 nan 0.000 0.448 25 S N -0.540 115.135 115.700 -0.042 0.000 2.575 25 S HA 0.001 4.471 4.470 -0.000 0.000 0.215 25 S C 1.716 176.312 174.600 -0.005 0.000 0.966 25 S CA 0.497 58.679 58.200 -0.030 0.000 0.911 25 S CB -0.306 62.874 63.200 -0.034 0.000 0.780 25 S HN 0.693 nan 8.310 nan 0.000 0.514 26 R N 0.811 121.307 120.500 -0.006 0.000 2.091 26 R HA -0.085 4.255 4.340 -0.000 0.000 0.238 26 R C 2.123 178.424 176.300 0.003 0.000 1.136 26 R CA 1.649 57.749 56.100 0.001 0.000 0.959 26 R CB -0.671 29.628 30.300 -0.002 0.000 0.856 26 R HN 0.432 nan 8.270 nan 0.000 0.437 27 L N 0.670 121.892 121.223 -0.002 0.000 2.017 27 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 27 L C 2.196 179.070 176.870 0.007 0.000 1.073 27 L CA 1.476 56.315 54.840 -0.002 0.000 0.745 27 L CB -0.682 41.372 42.059 -0.008 0.000 0.894 27 L HN 0.343 nan 8.230 nan 0.000 0.432 28 L N -1.138 120.092 121.223 0.011 0.000 2.042 28 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 28 L C 2.429 179.320 176.870 0.036 0.000 1.076 28 L CA 1.674 56.529 54.840 0.025 0.000 0.749 28 L CB -0.699 41.379 42.059 0.031 0.000 0.893 28 L HN 0.131 nan 8.230 nan 0.000 0.432 29 V N -0.323 119.612 119.914 0.035 0.000 2.343 29 V HA -0.293 3.827 4.120 -0.000 0.000 0.247 29 V C 2.728 178.843 176.094 0.035 0.000 1.051 29 V CA 1.591 63.915 62.300 0.040 0.000 1.036 29 V CB -1.150 30.696 31.823 0.038 0.000 0.654 29 V HN 0.593 nan 8.190 nan 0.000 0.451 30 A N -0.254 122.582 122.820 0.027 0.000 1.930 30 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 30 A C 2.154 179.765 177.584 0.045 0.000 1.175 30 A CA 1.750 53.803 52.037 0.028 0.000 0.627 30 A CB -0.476 18.529 19.000 0.009 0.000 0.815 30 A HN 0.515 nan 8.150 nan 0.000 0.443 31 I N -0.371 120.221 120.570 0.035 0.000 2.202 31 I HA -0.206 3.964 4.170 -0.000 0.000 0.242 31 I C 2.678 178.838 176.117 0.071 0.000 1.091 31 I CA 1.358 62.690 61.300 0.053 0.000 1.368 31 I CB -0.318 37.701 38.000 0.032 0.000 1.058 31 I HN 0.212 nan 8.210 nan 0.000 0.410 32 S N 0.859 116.587 115.700 0.046 0.000 2.359 32 S HA -0.205 4.265 4.470 -0.000 0.000 0.224 32 S C 2.256 176.846 174.600 -0.017 0.000 1.035 32 S CA 1.487 59.700 58.200 0.022 0.000 1.018 32 S CB -0.417 62.809 63.200 0.042 0.000 0.876 32 S HN 0.552 nan 8.310 nan 0.000 0.448 33 A N 0.884 123.711 122.820 0.012 0.000 1.930 33 A HA -0.154 4.166 4.320 -0.000 0.000 0.217 33 A C 1.884 179.460 177.584 -0.013 0.000 1.175 33 A CA 2.019 54.052 52.037 -0.007 0.000 0.627 33 A CB -0.903 18.110 19.000 0.021 0.000 0.815 33 A HN 0.657 nan 8.150 nan 0.000 0.443 34 H N 0.724 119.763 119.070 -0.051 0.000 2.389 34 H HA -0.091 4.465 4.556 -0.000 0.000 0.299 34 H C 2.364 177.654 175.328 -0.064 0.000 1.081 34 H CA 2.118 58.139 56.048 -0.045 0.000 1.345 34 H CB -0.077 29.671 29.762 -0.023 0.000 1.393 34 H HN 0.529 nan 8.280 nan 0.000 0.520 35 S N -0.304 115.355 115.700 -0.069 0.000 2.399 35 S HA -0.129 4.341 4.470 -0.000 0.000 0.231 35 S C 2.153 176.580 174.600 -0.290 0.000 1.022 35 S CA 1.316 59.434 58.200 -0.137 0.000 0.983 35 S CB -0.540 62.632 63.200 -0.047 0.000 0.803 35 S HN 0.506 nan 8.310 nan 0.000 0.480 36 I N 2.200 122.557 120.570 -0.354 0.000 2.193 36 I HA -0.047 4.123 4.170 -0.000 0.000 0.240 36 I C 3.111 179.046 176.117 -0.304 0.000 1.084 36 I CA 1.122 62.135 61.300 -0.478 0.000 1.365 36 I CB -0.707 36.987 38.000 -0.509 0.000 1.064 36 I HN 0.417 nan 8.210 nan 0.000 0.410 37 A N 0.956 123.631 122.820 -0.241 0.000 2.019 37 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 37 A C 2.263 179.721 177.584 -0.210 0.000 1.164 37 A CA 1.737 53.663 52.037 -0.185 0.000 0.644 37 A CB -0.792 18.124 19.000 -0.140 0.000 0.805 37 A HN 0.686 nan 8.150 nan 0.000 0.449 38 Q N -0.897 118.720 119.800 -0.304 0.000 2.436 38 Q HA 0.031 4.371 4.340 -0.000 0.000 0.209 38 Q C 1.266 177.167 176.000 -0.165 0.000 0.965 38 Q CA 1.479 57.128 55.803 -0.257 0.000 0.910 38 Q CB -0.195 28.342 28.738 -0.336 0.000 0.980 38 Q HN 0.339 nan 8.270 nan 0.000 0.491 39 V N -0.041 119.762 119.914 -0.185 0.000 2.672 39 V HA 0.072 4.192 4.120 -0.000 0.000 0.242 39 V C 0.012 176.047 176.094 -0.100 0.000 1.059 39 V CA 0.914 63.119 62.300 -0.158 0.000 1.081 39 V CB 0.624 32.323 31.823 -0.207 0.000 0.752 39 V HN 0.306 nan 8.190 nan 0.000 0.472 40 D N -0.270 120.073 120.400 -0.096 0.000 2.602 40 D HA 0.145 4.785 4.640 -0.000 0.000 0.245 40 D C 0.963 177.229 176.300 -0.057 0.000 1.325 40 D CA -0.285 53.682 54.000 -0.055 0.000 0.952 40 D CB 1.416 42.203 40.800 -0.023 0.000 1.317 40 D HN 0.285 nan 8.370 nan 0.000 0.577 41 E N 2.826 122.997 120.200 -0.049 0.000 2.401 41 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 41 E C -0.181 176.404 176.600 -0.025 0.000 1.023 41 E CA 0.966 57.340 56.400 -0.043 0.000 0.859 41 E CB -0.078 29.602 29.700 -0.033 0.000 0.780 41 E HN 0.508 nan 8.360 nan 0.000 0.523 42 N N 0.068 118.759 118.700 -0.016 0.000 2.325 42 N HA 0.123 4.863 4.740 -0.000 0.000 0.182 42 N C 0.102 175.617 175.510 0.008 0.000 1.088 42 N CA -0.318 52.730 53.050 -0.003 0.000 0.879 42 N CB 0.473 38.960 38.487 -0.000 0.000 0.983 42 N HN 0.106 nan 8.380 nan 0.000 0.471 43 I N 2.044 122.620 120.570 0.010 0.000 2.352 43 I HA 0.040 4.210 4.170 -0.000 0.000 0.290 43 I C 0.746 176.886 176.117 0.039 0.000 1.036 43 I CA -0.320 61.004 61.300 0.040 0.000 1.336 43 I CB 0.596 38.644 38.000 0.080 0.000 1.407 43 I HN 0.021 nan 8.210 nan 0.000 0.497 44 T N 3.901 118.485 114.554 0.050 0.000 2.754 44 T HA 0.295 4.645 4.350 -0.000 0.000 0.286 44 T C 1.424 176.175 174.700 0.085 0.000 0.997 44 T CA -0.310 61.818 62.100 0.048 0.000 0.982 44 T CB 0.839 69.730 68.868 0.038 0.000 1.027 44 T HN 0.544 nan 8.240 nan 0.000 0.529 45 I N 1.217 121.831 120.570 0.074 0.000 2.202 45 I HA -0.012 4.158 4.170 -0.000 0.000 0.242 45 I C -0.640 175.548 176.117 0.119 0.000 1.091 45 I CA 0.710 62.075 61.300 0.109 0.000 1.368 45 I CB -1.062 36.983 38.000 0.075 0.000 1.058 45 I HN 0.544 nan 8.210 nan 0.000 0.410 46 P HA -0.183 nan 4.420 nan 0.000 0.215 46 P C 1.479 178.808 177.300 0.049 0.000 1.153 46 P CA 1.434 64.565 63.100 0.052 0.000 0.853 46 P CB -0.032 31.688 31.700 0.033 0.000 0.788 47 Q N -1.684 118.152 119.800 0.060 0.000 2.030 47 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 47 Q C 2.086 178.128 176.000 0.070 0.000 0.986 47 Q CA 1.459 57.294 55.803 0.054 0.000 0.843 47 Q CB -0.820 27.955 28.738 0.062 0.000 0.904 47 Q HN 0.172 nan 8.270 nan 0.000 0.420 48 F N 1.401 121.349 119.950 -0.004 0.000 2.095 48 F HA -0.255 4.272 4.527 -0.000 0.000 0.298 48 F C 2.445 178.246 175.800 0.002 0.000 1.104 48 F CA 1.728 59.725 58.000 -0.004 0.000 1.232 48 F CB -0.087 38.910 39.000 -0.006 0.000 0.987 48 F HN -0.096 nan 8.300 nan 0.000 0.475 49 R N 0.365 120.865 120.500 -0.000 0.000 2.091 49 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 49 R C 2.079 178.302 176.300 -0.128 0.000 1.136 49 R CA 2.345 58.404 56.100 -0.068 0.000 0.959 49 R CB -1.310 29.004 30.300 0.023 0.000 0.856 49 R HN 0.310 nan 8.270 nan 0.000 0.437 50 T N 1.345 115.843 114.554 -0.094 0.000 2.665 50 T HA -0.167 4.183 4.350 -0.000 0.000 0.268 50 T C 1.533 176.153 174.700 -0.133 0.000 1.035 50 T CA 1.562 63.608 62.100 -0.090 0.000 1.151 50 T CB -0.284 68.551 68.868 -0.056 0.000 0.862 50 T HN 0.044 nan 8.240 nan 0.000 0.438 51 L N 0.734 121.828 121.223 -0.215 0.000 1.989 51 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 51 L C 2.714 179.421 176.870 -0.272 0.000 1.071 51 L CA 1.307 55.993 54.840 -0.257 0.000 0.749 51 L CB -1.331 40.504 42.059 -0.373 0.000 0.890 51 L HN 0.144 nan 8.230 nan 0.000 0.431 52 V N -0.460 119.217 119.914 -0.395 0.000 2.295 52 V HA -0.305 3.815 4.120 -0.000 0.000 0.246 52 V C 2.449 178.484 176.094 -0.098 0.000 1.049 52 V CA 1.766 63.909 62.300 -0.262 0.000 1.024 52 V CB -0.394 31.268 31.823 -0.268 0.000 0.648 52 V HN 0.333 nan 8.190 nan 0.000 0.447 53 I N -0.425 120.106 120.570 -0.065 0.000 2.151 53 I HA -0.302 3.868 4.170 -0.000 0.000 0.243 53 I C 2.326 178.495 176.117 0.085 0.000 1.080 53 I CA 1.765 63.091 61.300 0.043 0.000 1.339 53 I CB -0.338 37.647 38.000 -0.025 0.000 1.039 53 I HN 0.267 nan 8.210 nan 0.000 0.409 54 L N -0.392 120.831 121.223 -0.000 0.000 2.131 54 L HA -0.201 4.139 4.340 -0.000 0.000 0.210 54 L C 2.708 179.581 176.870 0.006 0.000 1.092 54 L CA 1.074 55.920 54.840 0.010 0.000 0.759 54 L CB -0.551 41.495 42.059 -0.022 0.000 0.903 54 L HN 0.266 nan 8.230 nan 0.000 0.435 55 S N 0.357 116.040 115.700 -0.028 0.000 2.356 55 S HA -0.158 4.312 4.470 -0.000 0.000 0.223 55 S C 1.805 176.384 174.600 -0.035 0.000 1.032 55 S CA 1.615 59.793 58.200 -0.037 0.000 1.005 55 S CB -0.105 63.057 63.200 -0.063 0.000 0.867 55 S HN 0.460 nan 8.310 nan 0.000 0.449 56 N N 0.176 118.854 118.700 -0.037 0.000 2.300 56 N HA 0.009 4.749 4.740 -0.000 0.000 0.179 56 N C 1.160 176.529 175.510 -0.236 0.000 1.016 56 N CA 1.130 54.098 53.050 -0.137 0.000 0.876 56 N CB -0.423 37.958 38.487 -0.177 0.000 0.979 56 N HN 0.590 nan 8.380 nan 0.000 0.432 57 H N -0.786 118.266 119.070 -0.029 0.000 2.648 57 H HA 0.371 4.927 4.556 -0.000 0.000 0.265 57 H C 1.258 176.579 175.328 -0.012 0.000 0.961 57 H CA 0.449 56.485 56.048 -0.021 0.000 1.185 57 H CB 0.487 30.234 29.762 -0.024 0.000 1.449 57 H HN 0.239 nan 8.280 nan 0.000 0.523 58 G N 0.710 109.558 108.800 0.079 0.000 2.681 58 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.220 58 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.220 58 G C -2.453 172.491 174.900 0.073 0.000 1.353 58 G CA -0.887 44.248 45.100 0.059 0.000 0.872 58 G HN 0.114 nan 8.290 nan 0.000 0.557 59 P HA 0.517 nan 4.420 nan 0.000 0.271 59 P C 0.072 177.417 177.300 0.075 0.000 1.226 59 P CA 0.152 63.314 63.100 0.103 0.000 0.765 59 P CB 0.369 32.204 31.700 0.225 0.000 0.835 60 I N -0.332 120.264 120.570 0.044 0.000 3.074 60 I HA 0.614 4.784 4.170 -0.000 0.000 0.310 60 I C -0.181 175.939 176.117 0.004 0.000 1.153 60 I CA -1.548 59.760 61.300 0.014 0.000 0.993 60 I CB 2.097 40.091 38.000 -0.010 0.000 1.237 60 I HN 0.112 nan 8.210 nan 0.000 0.443 61 N N 3.224 121.919 118.700 -0.009 0.000 2.347 61 N HA 0.126 4.866 4.740 -0.000 0.000 0.253 61 N C 0.577 176.076 175.510 -0.018 0.000 1.274 61 N CA -0.737 52.307 53.050 -0.009 0.000 0.941 61 N CB 0.775 39.254 38.487 -0.013 0.000 1.200 61 N HN 0.875 nan 8.380 nan 0.000 0.514 62 L N -0.576 120.638 121.223 -0.015 0.000 2.046 62 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 62 L C 1.978 178.833 176.870 -0.025 0.000 1.077 62 L CA 2.262 57.090 54.840 -0.019 0.000 0.747 62 L CB -1.443 40.609 42.059 -0.013 0.000 0.896 62 L HN 0.775 nan 8.230 nan 0.000 0.432 63 A N -0.689 122.117 122.820 -0.024 0.000 1.883 63 A HA -0.226 4.094 4.320 -0.000 0.000 0.217 63 A C 2.211 179.772 177.584 -0.038 0.000 1.186 63 A CA 2.483 54.504 52.037 -0.027 0.000 0.624 63 A CB -1.007 17.979 19.000 -0.023 0.000 0.822 63 A HN 0.510 nan 8.150 nan 0.000 0.444 64 T N -0.096 114.431 114.554 -0.045 0.000 2.812 64 T HA -0.082 4.268 4.350 -0.000 0.000 0.264 64 T C 1.836 176.481 174.700 -0.091 0.000 1.042 64 T CA 1.299 63.359 62.100 -0.067 0.000 1.140 64 T CB -0.354 68.474 68.868 -0.067 0.000 0.870 64 T HN 0.304 nan 8.240 nan 0.000 0.445 65 L N 1.938 123.115 121.223 -0.077 0.000 1.989 65 L HA 0.006 4.346 4.340 -0.000 0.000 0.211 65 L C 2.634 179.463 176.870 -0.069 0.000 1.071 65 L CA 2.078 56.869 54.840 -0.081 0.000 0.749 65 L CB -1.250 40.776 42.059 -0.054 0.000 0.890 65 L HN 0.230 nan 8.230 nan 0.000 0.431 66 A N -1.709 121.081 122.820 -0.050 0.000 1.908 66 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 66 A C 2.266 179.824 177.584 -0.043 0.000 1.181 66 A CA 2.471 54.484 52.037 -0.039 0.000 0.627 66 A CB -1.251 17.732 19.000 -0.028 0.000 0.818 66 A HN 0.555 nan 8.150 nan 0.000 0.445 67 T N 0.283 114.806 114.554 -0.052 0.000 2.701 67 T HA -0.054 4.296 4.350 -0.000 0.000 0.263 67 T C 1.829 176.490 174.700 -0.064 0.000 1.040 67 T CA 1.431 63.500 62.100 -0.051 0.000 1.147 67 T CB -0.394 68.443 68.868 -0.051 0.000 0.865 67 T HN 0.355 nan 8.240 nan 0.000 0.426 68 L N 0.320 121.484 121.223 -0.099 0.000 2.079 68 L HA -0.080 4.260 4.340 -0.000 0.000 0.210 68 L C 2.382 179.205 176.870 -0.079 0.000 1.081 68 L CA 0.761 55.527 54.840 -0.123 0.000 0.752 68 L CB -0.434 41.482 42.059 -0.238 0.000 0.896 68 L HN 0.196 nan 8.230 nan 0.000 0.433 69 L N -0.111 121.073 121.223 -0.065 0.000 2.109 69 L HA 0.049 4.389 4.340 -0.000 0.000 0.207 69 L C 1.474 178.330 176.870 -0.024 0.000 1.086 69 L CA 1.585 56.401 54.840 -0.040 0.000 0.760 69 L CB -0.567 41.471 42.059 -0.035 0.000 0.910 69 L HN 0.361 nan 8.230 nan 0.000 0.437 70 G N -0.890 107.894 108.800 -0.026 0.000 2.149 70 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 70 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 70 G C -0.064 174.831 174.900 -0.010 0.000 1.018 70 G CA 0.175 45.266 45.100 -0.016 0.000 0.728 70 G HN 0.269 nan 8.290 nan 0.000 0.508 71 V N -0.198 119.709 119.914 -0.012 0.000 2.864 71 V HA 0.502 4.622 4.120 -0.000 0.000 0.314 71 V C 0.775 176.863 176.094 -0.010 0.000 1.073 71 V CA -0.948 61.347 62.300 -0.008 0.000 0.956 71 V CB 1.925 33.744 31.823 -0.006 0.000 1.023 71 V HN 0.435 nan 8.190 nan 0.000 0.435 72 Q N 3.647 123.443 119.800 -0.007 0.000 2.349 72 Q HA 0.044 4.384 4.340 -0.000 0.000 0.287 72 Q C -1.613 174.381 176.000 -0.009 0.000 1.044 72 Q CA -0.636 55.162 55.803 -0.007 0.000 0.918 72 Q CB 0.656 29.391 28.738 -0.004 0.000 1.242 72 Q HN 0.442 nan 8.270 nan 0.000 0.405 73 P HA -0.168 nan 4.420 nan 0.000 0.215 73 P C 0.870 178.165 177.300 -0.009 0.000 1.153 73 P CA 1.190 64.283 63.100 -0.011 0.000 0.853 73 P CB 0.275 31.968 31.700 -0.012 0.000 0.788 74 S N -0.497 115.199 115.700 -0.006 0.000 2.365 74 S HA -0.205 4.265 4.470 -0.000 0.000 0.225 74 S C 2.039 176.637 174.600 -0.004 0.000 1.039 74 S CA 1.678 59.876 58.200 -0.004 0.000 1.033 74 S CB -1.077 62.121 63.200 -0.003 0.000 0.887 74 S HN 0.159 nan 8.310 nan 0.000 0.447 75 A N 0.690 123.508 122.820 -0.003 0.000 1.968 75 A HA -0.047 4.273 4.320 -0.000 0.000 0.217 75 A C 2.271 179.853 177.584 -0.003 0.000 1.169 75 A CA 1.815 53.851 52.037 -0.002 0.000 0.638 75 A CB -1.104 17.896 19.000 -0.000 0.000 0.812 75 A HN 0.510 nan 8.150 nan 0.000 0.446 76 T N -0.002 114.548 114.554 -0.006 0.000 2.708 76 T HA -0.071 4.279 4.350 -0.000 0.000 0.266 76 T C 2.018 176.713 174.700 -0.009 0.000 1.037 76 T CA 1.445 63.539 62.100 -0.010 0.000 1.146 76 T CB -0.751 68.108 68.868 -0.015 0.000 0.865 76 T HN 0.559 nan 8.240 nan 0.000 0.435 77 G N 2.212 111.007 108.800 -0.008 0.000 2.469 77 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.219 77 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.219 77 G C 1.010 175.907 174.900 -0.004 0.000 1.150 77 G CA 0.381 45.477 45.100 -0.006 0.000 0.763 77 G HN 0.404 nan 8.290 nan 0.000 0.561 81 D N 1.325 121.723 120.400 -0.002 0.000 2.104 81 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 81 D C 2.096 178.396 176.300 -0.000 0.000 0.994 81 D CA 1.767 55.766 54.000 -0.001 0.000 0.830 81 D CB -0.031 40.768 40.800 -0.001 0.000 0.959 81 D HN 0.412 nan 8.370 nan 0.000 0.452 82 R N 0.161 120.662 120.500 0.001 0.000 2.081 82 R HA -0.047 4.293 4.340 -0.000 0.000 0.235 82 R C 2.629 178.931 176.300 0.004 0.000 1.131 82 R CA 0.636 56.738 56.100 0.003 0.000 0.960 82 R CB -0.356 29.947 30.300 0.006 0.000 0.856 82 R HN 0.232 nan 8.270 nan 0.000 0.436 83 L N 0.119 121.344 121.223 0.003 0.000 2.156 83 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 83 L C 2.354 179.223 176.870 -0.002 0.000 1.095 83 L CA 0.627 55.468 54.840 0.002 0.000 0.770 83 L CB -0.264 41.794 42.059 -0.002 0.000 0.914 83 L HN 0.023 nan 8.230 nan 0.000 0.439 84 V N 0.222 120.134 119.914 -0.003 0.000 2.295 84 V HA -0.213 3.907 4.120 -0.000 0.000 0.246 84 V C 2.638 178.730 176.094 -0.003 0.000 1.049 84 V CA 2.091 64.388 62.300 -0.004 0.000 1.024 84 V CB -1.193 30.628 31.823 -0.004 0.000 0.648 84 V HN 0.559 nan 8.190 nan 0.000 0.447 85 G N -0.402 108.397 108.800 -0.001 0.000 2.442 85 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.219 85 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.219 85 G C 1.525 176.425 174.900 -0.000 0.000 1.141 85 G CA 0.929 46.029 45.100 -0.001 0.000 0.763 85 G HN 0.647 nan 8.290 nan 0.000 0.554 86 A N -0.208 122.613 122.820 0.001 0.000 2.235 86 A HA 0.339 4.659 4.320 -0.000 0.000 0.208 86 A C 1.032 178.617 177.584 0.001 0.000 1.172 86 A CA 1.087 53.126 52.037 0.003 0.000 0.786 86 A CB -0.309 18.695 19.000 0.007 0.000 0.804 86 A HN 0.487 nan 8.150 nan 0.000 0.479 87 E N -1.968 118.231 120.200 -0.001 0.000 2.586 87 E HA -0.221 4.129 4.350 -0.000 0.000 0.259 87 E C 0.404 177.001 176.600 -0.004 0.000 1.107 87 E CA 0.703 57.100 56.400 -0.004 0.000 0.754 87 E CB -1.927 27.771 29.700 -0.004 0.000 1.335 87 E HN 0.707 nan 8.360 nan 0.000 0.411 88 L N -0.548 120.673 121.223 -0.003 0.000 2.513 88 L HA 0.316 4.656 4.340 -0.000 0.000 0.222 88 L C 0.918 177.781 176.870 -0.013 0.000 1.096 88 L CA 0.397 55.234 54.840 -0.005 0.000 0.857 88 L CB 0.363 42.423 42.059 0.002 0.000 1.026 88 L HN 0.102 nan 8.230 nan 0.000 0.469 89 I N -0.701 119.861 120.570 -0.012 0.000 2.545 89 I HA 0.285 4.455 4.170 -0.000 0.000 0.292 89 I C -1.133 174.975 176.117 -0.014 0.000 1.040 89 I CA -0.658 60.633 61.300 -0.015 0.000 1.068 89 I CB 2.423 40.414 38.000 -0.015 0.000 1.251 89 I HN -0.170 nan 8.210 nan 0.000 0.424 90 D N 5.024 125.413 120.400 -0.018 0.000 2.181 90 D HA 0.423 5.063 4.640 -0.000 0.000 0.248 90 D C -0.379 175.912 176.300 -0.016 0.000 1.020 90 D CA -0.427 53.561 54.000 -0.020 0.000 0.891 90 D CB 1.631 42.412 40.800 -0.032 0.000 1.187 90 D HN 0.269 nan 8.370 nan 0.000 0.443 91 R N 1.514 122.007 120.500 -0.012 0.000 2.265 91 R HA 0.582 4.922 4.340 -0.000 0.000 0.319 91 R C -0.588 175.709 176.300 -0.005 0.000 1.006 91 R CA -0.519 55.579 56.100 -0.002 0.000 0.880 91 R CB 0.956 31.257 30.300 0.002 0.000 1.077 91 R HN 0.270 nan 8.270 nan 0.000 0.454 92 L N 4.771 126.001 121.223 0.011 0.000 2.381 92 L HA 0.466 4.806 4.340 -0.000 0.000 0.268 92 L C -1.840 175.091 176.870 0.101 0.000 0.997 92 L CA -2.500 52.341 54.840 0.002 0.000 0.818 92 L CB 1.871 43.855 42.059 -0.124 0.000 1.310 92 L HN 0.314 nan 8.230 nan 0.000 0.416 93 P HA -0.221 nan 4.420 nan 0.000 0.229 93 P C -0.801 176.587 177.300 0.147 0.000 0.791 93 P CA 1.639 64.819 63.100 0.132 0.000 1.091 93 P CB -0.031 31.748 31.700 0.131 0.000 0.715 94 H N -7.860 111.208 119.070 -0.004 0.000 3.136 94 H HA 0.280 4.836 4.556 -0.000 0.000 0.313 94 H C -2.824 172.502 175.328 -0.003 0.000 1.103 94 H CA -1.328 54.718 56.048 -0.003 0.000 1.437 94 H CB -0.328 29.432 29.762 -0.003 0.000 2.063 94 H HN -0.131 nan 8.280 nan 0.000 0.495 95 P HA 0.069 nan 4.420 nan 0.000 0.220 95 P C -0.536 176.762 177.300 -0.004 0.000 1.152 95 P CA 1.516 64.603 63.100 -0.022 0.000 0.812 95 P CB 0.305 31.983 31.700 -0.037 0.000 0.792 96 T N -1.798 112.743 114.554 -0.021 0.000 3.386 96 T HA -0.082 4.268 4.350 -0.000 0.000 0.422 96 T C 0.420 175.093 174.700 -0.046 0.000 0.767 96 T CA 0.656 62.727 62.100 -0.049 0.000 2.225 96 T CB -2.091 66.729 68.868 -0.081 0.000 1.714 96 T HN 0.125 nan 8.240 nan 0.000 0.727 97 S N 0.898 116.588 115.700 -0.017 0.000 3.792 97 S HA 0.511 4.981 4.470 -0.000 0.000 0.229 97 S C 0.304 174.903 174.600 -0.001 0.000 1.118 97 S CA 0.357 58.550 58.200 -0.012 0.000 0.877 97 S CB 0.448 63.638 63.200 -0.017 0.000 1.077 97 S HN 0.807 nan 8.310 nan 0.000 0.546 98 R N 0.893 121.394 120.500 0.001 0.000 1.008 98 R HA -0.125 4.215 4.340 -0.000 0.000 0.429 98 R C -0.825 175.480 176.300 0.009 0.000 1.364 98 R CA 0.608 56.709 56.100 0.001 0.000 1.225 98 R CB -0.393 29.904 30.300 -0.006 0.000 3.501 98 R HN 0.742 nan 8.270 nan 0.000 0.510 99 R N 0.916 121.423 120.500 0.011 0.000 3.079 99 R HA -0.252 4.088 4.340 -0.000 0.000 0.254 99 R C -0.133 176.167 176.300 0.000 0.000 0.900 99 R CA 1.793 57.897 56.100 0.006 0.000 0.641 99 R CB -1.724 28.579 30.300 0.005 0.000 1.307 99 R HN 0.794 nan 8.270 nan 0.000 0.477 100 E N -1.987 118.213 120.200 -0.001 0.000 3.611 100 E HA -0.256 4.094 4.350 -0.000 0.000 0.238 100 E C 0.439 177.043 176.600 0.007 0.000 1.468 100 E CA 1.603 58.005 56.400 0.003 0.000 2.235 100 E CB -1.085 28.619 29.700 0.007 0.000 2.090 100 E HN 0.350 nan 8.360 nan 0.000 0.483 101 L N -0.211 121.020 121.223 0.013 0.000 2.751 101 L HA 0.516 4.856 4.340 -0.000 0.000 0.241 101 L C 0.751 177.640 176.870 0.032 0.000 1.146 101 L CA -0.652 54.204 54.840 0.028 0.000 0.879 101 L CB -0.037 42.041 42.059 0.033 0.000 1.687 101 L HN 0.365 nan 8.230 nan 0.000 0.527 102 L N 0.619 121.879 121.223 0.062 0.000 2.322 102 L HA 0.701 5.041 4.340 -0.000 0.000 0.279 102 L C -0.182 176.718 176.870 0.050 0.000 1.036 102 L CA -0.824 54.057 54.840 0.068 0.000 0.807 102 L CB 1.569 43.711 42.059 0.138 0.000 1.226 102 L HN 0.685 nan 8.230 nan 0.000 0.433 103 A N 2.438 125.276 122.820 0.030 0.000 2.309 103 A HA 0.836 5.156 4.320 -0.000 0.000 0.298 103 A C -0.269 177.326 177.584 0.018 0.000 1.165 103 A CA -0.191 51.854 52.037 0.014 0.000 0.821 103 A CB 1.027 20.027 19.000 -0.000 0.000 1.102 103 A HN 0.832 nan 8.150 nan 0.000 0.500 104 A N 1.795 124.617 122.820 0.004 0.000 2.587 104 A HA 0.659 4.979 4.320 -0.000 0.000 0.293 104 A C -1.149 176.426 177.584 -0.016 0.000 1.087 104 A CA -0.598 51.439 52.037 -0.001 0.000 0.692 104 A CB 0.671 19.669 19.000 -0.004 0.000 1.291 104 A HN 0.750 nan 8.150 nan 0.000 0.407 105 L N 1.739 122.951 121.223 -0.019 0.000 2.426 105 L HA 0.427 4.767 4.340 -0.000 0.000 0.271 105 L C 1.443 178.299 176.870 -0.024 0.000 1.169 105 L CA 0.677 55.502 54.840 -0.025 0.000 0.836 105 L CB 0.746 42.788 42.059 -0.029 0.000 1.112 105 L HN 0.967 nan 8.230 nan 0.000 0.465 106 T N -0.425 114.116 114.554 -0.021 0.000 2.824 106 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 106 T C 1.132 175.823 174.700 -0.015 0.000 0.975 106 T CA -0.612 61.477 62.100 -0.019 0.000 0.966 106 T CB 0.868 69.726 68.868 -0.015 0.000 1.054 106 T HN 0.588 nan 8.240 nan 0.000 0.533 107 K N 0.027 120.420 120.400 -0.013 0.000 2.063 107 K HA -0.184 4.136 4.320 -0.000 0.000 0.208 107 K C 2.457 179.054 176.600 -0.005 0.000 1.048 107 K CA 1.345 57.626 56.287 -0.009 0.000 0.928 107 K CB -0.195 32.300 32.500 -0.008 0.000 0.713 107 K HN 0.682 nan 8.250 nan 0.000 0.442 108 R N -0.155 120.342 120.500 -0.004 0.000 2.081 108 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 108 R C 2.285 178.587 176.300 0.003 0.000 1.131 108 R CA 1.667 57.767 56.100 -0.000 0.000 0.960 108 R CB -0.581 29.718 30.300 -0.001 0.000 0.856 108 R HN 0.350 nan 8.270 nan 0.000 0.436 109 G N 0.683 109.481 108.800 -0.003 0.000 2.440 109 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.218 109 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.218 109 G C 1.358 176.252 174.900 -0.009 0.000 1.154 109 G CA 0.776 45.872 45.100 -0.007 0.000 0.767 109 G HN 0.351 nan 8.290 nan 0.000 0.552 110 R N 0.048 120.542 120.500 -0.009 0.000 2.115 110 R HA 0.019 4.359 4.340 -0.000 0.000 0.226 110 R C 2.031 178.336 176.300 0.009 0.000 1.100 110 R CA 1.043 57.138 56.100 -0.007 0.000 0.980 110 R CB -0.230 30.065 30.300 -0.008 0.000 0.875 110 R HN 0.220 nan 8.270 nan 0.000 0.445 111 D N 0.470 120.877 120.400 0.010 0.000 2.117 111 D HA -0.090 4.550 4.640 -0.000 0.000 0.198 111 D C 2.008 178.322 176.300 0.023 0.000 0.982 111 D CA 0.936 54.944 54.000 0.014 0.000 0.828 111 D CB 0.086 40.890 40.800 0.007 0.000 0.967 111 D HN -0.049 nan 8.370 nan 0.000 0.464 112 V N 0.928 120.865 119.914 0.038 0.000 2.231 112 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 112 V C 2.752 178.953 176.094 0.178 0.000 1.054 112 V CA 1.323 63.674 62.300 0.086 0.000 1.015 112 V CB -0.670 31.223 31.823 0.116 0.000 0.638 112 V HN 0.044 nan 8.190 nan 0.000 0.444 113 V N -0.174 119.834 119.914 0.157 0.000 2.231 113 V HA -0.349 3.771 4.120 -0.000 0.000 0.248 113 V C 2.564 178.751 176.094 0.155 0.000 1.054 113 V CA 2.575 64.974 62.300 0.165 0.000 1.015 113 V CB -0.856 30.950 31.823 -0.028 0.000 0.638 113 V HN 0.475 nan 8.190 nan 0.000 0.444 114 R N -0.502 120.044 120.500 0.077 0.000 2.080 114 R HA -0.228 4.112 4.340 -0.000 0.000 0.236 114 R C 2.474 178.807 176.300 0.055 0.000 1.137 114 R CA 2.010 58.147 56.100 0.061 0.000 0.943 114 R CB -0.430 29.893 30.300 0.039 0.000 0.846 114 R HN 0.596 nan 8.270 nan 0.000 0.431 115 Q N -0.079 119.726 119.800 0.009 0.000 2.061 115 Q HA -0.146 4.194 4.340 -0.000 0.000 0.204 115 Q C 2.219 178.093 176.000 -0.210 0.000 0.984 115 Q CA 1.701 57.437 55.803 -0.111 0.000 0.846 115 Q CB -0.056 28.572 28.738 -0.183 0.000 0.902 115 Q HN 0.162 nan 8.270 nan 0.000 0.421 116 V N 0.361 120.205 119.914 -0.116 0.000 2.343 116 V HA -0.281 3.839 4.120 -0.000 0.000 0.247 116 V C 2.125 178.218 176.094 -0.002 0.000 1.051 116 V CA 2.202 64.418 62.300 -0.142 0.000 1.036 116 V CB -0.798 30.860 31.823 -0.275 0.000 0.654 116 V HN 0.471 nan 8.190 nan 0.000 0.451 117 T N -0.840 113.771 114.554 0.095 0.000 2.737 117 T HA -0.208 4.142 4.350 -0.000 0.000 0.265 117 T C 1.874 176.641 174.700 0.110 0.000 1.038 117 T CA 1.612 63.780 62.100 0.114 0.000 1.144 117 T CB -0.204 68.738 68.868 0.124 0.000 0.866 117 T HN 0.537 nan 8.240 nan 0.000 0.434 118 E N 0.164 120.441 120.200 0.129 0.000 2.118 118 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 118 E C 2.071 178.792 176.600 0.202 0.000 0.992 118 E CA 1.118 57.613 56.400 0.159 0.000 0.804 118 E CB -0.023 29.791 29.700 0.190 0.000 0.741 118 E HN 0.675 nan 8.360 nan 0.000 0.458 119 H N -1.036 118.042 119.070 0.014 0.000 2.403 119 H HA 0.007 4.563 4.556 -0.000 0.000 0.298 119 H C 2.300 177.639 175.328 0.018 0.000 1.059 119 H CA 0.707 56.761 56.048 0.010 0.000 1.363 119 H CB 0.159 29.917 29.762 -0.007 0.000 1.410 119 H HN 0.034 nan 8.280 nan 0.000 0.528 120 R N 1.328 121.915 120.500 0.145 0.000 2.096 120 R HA -0.110 4.230 4.340 -0.000 0.000 0.235 120 R C 2.452 178.793 176.300 0.069 0.000 1.127 120 R CA 1.006 57.159 56.100 0.089 0.000 0.968 120 R CB -0.013 30.326 30.300 0.065 0.000 0.861 120 R HN 0.169 nan 8.270 nan 0.000 0.440 121 R N -0.423 120.118 120.500 0.069 0.000 2.092 121 R HA -0.084 4.256 4.340 -0.000 0.000 0.231 121 R C 1.678 177.996 176.300 0.031 0.000 1.119 121 R CA 1.912 58.041 56.100 0.048 0.000 0.970 121 R CB -0.127 30.202 30.300 0.048 0.000 0.864 121 R HN 0.239 nan 8.270 nan 0.000 0.440 122 T N 0.426 114.994 114.554 0.022 0.000 2.746 122 T HA -0.160 4.190 4.350 -0.000 0.000 0.267 122 T C 1.522 176.222 174.700 0.001 0.000 1.039 122 T CA 1.628 63.727 62.100 -0.003 0.000 1.142 122 T CB -0.184 68.660 68.868 -0.040 0.000 0.866 122 T HN 0.312 nan 8.240 nan 0.000 0.444 123 E N 1.077 121.285 120.200 0.015 0.000 2.107 123 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 123 E C 1.979 178.586 176.600 0.012 0.000 0.982 123 E CA 0.819 57.228 56.400 0.014 0.000 0.809 123 E CB -0.527 29.192 29.700 0.033 0.000 0.756 123 E HN 0.520 nan 8.360 nan 0.000 0.459 124 I N 0.425 121.007 120.570 0.021 0.000 2.179 124 I HA -0.252 3.918 4.170 -0.000 0.000 0.242 124 I C 2.342 178.465 176.117 0.011 0.000 1.088 124 I CA 1.157 62.468 61.300 0.018 0.000 1.357 124 I CB -0.395 37.622 38.000 0.028 0.000 1.051 124 I HN 0.204 nan 8.210 nan 0.000 0.409 125 A N 0.451 123.276 122.820 0.010 0.000 1.972 125 A HA -0.238 4.082 4.320 -0.000 0.000 0.219 125 A C 2.425 180.008 177.584 -0.001 0.000 1.169 125 A CA 1.532 53.572 52.037 0.004 0.000 0.635 125 A CB -0.641 18.361 19.000 0.004 0.000 0.810 125 A HN 0.343 nan 8.150 nan 0.000 0.446 126 R N -0.317 120.181 120.500 -0.003 0.000 2.081 126 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 126 R C 1.868 178.164 176.300 -0.007 0.000 1.131 126 R CA 1.818 57.914 56.100 -0.007 0.000 0.960 126 R CB -0.336 29.958 30.300 -0.010 0.000 0.856 126 R HN 0.568 nan 8.270 nan 0.000 0.436 127 I N 0.140 120.706 120.570 -0.005 0.000 2.353 127 I HA -0.198 3.972 4.170 -0.000 0.000 0.248 127 I C 2.155 178.269 176.117 -0.004 0.000 1.119 127 I CA 0.599 61.896 61.300 -0.006 0.000 1.417 127 I CB 0.002 37.999 38.000 -0.006 0.000 1.078 127 I HN 0.012 nan 8.210 nan 0.000 0.421 128 V N 0.639 120.552 119.914 -0.002 0.000 2.490 128 V HA -0.264 3.856 4.120 -0.000 0.000 0.250 128 V C 2.403 178.493 176.094 -0.006 0.000 1.061 128 V CA 1.822 64.120 62.300 -0.003 0.000 1.064 128 V CB -0.541 31.281 31.823 -0.002 0.000 0.670 128 V HN 0.385 nan 8.190 nan 0.000 0.461 129 E N -0.539 119.657 120.200 -0.006 0.000 2.268 129 E HA -0.114 4.236 4.350 -0.000 0.000 0.195 129 E C 1.570 178.166 176.600 -0.006 0.000 0.995 129 E CA 0.562 56.957 56.400 -0.007 0.000 0.836 129 E CB 0.072 29.768 29.700 -0.007 0.000 0.763 129 E HN 0.552 nan 8.360 nan 0.000 0.491 133 P HA -0.231 nan 4.420 nan 0.000 0.218 133 P C 1.692 179.022 177.300 0.050 0.000 1.150 133 P CA 2.472 65.576 63.100 0.007 0.000 0.841 133 P CB 0.210 31.915 31.700 0.009 0.000 0.784 134 A N 0.249 123.114 122.820 0.075 0.000 2.070 134 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 134 A C 1.858 179.551 177.584 0.182 0.000 1.159 134 A CA 1.633 53.744 52.037 0.122 0.000 0.656 134 A CB -0.949 18.089 19.000 0.063 0.000 0.800 134 A HN 0.465 nan 8.150 nan 0.000 0.453 135 E N -1.102 119.178 120.200 0.133 0.000 2.538 135 E HA 0.144 4.494 4.350 -0.000 0.000 0.207 135 E C 0.357 177.027 176.600 0.117 0.000 1.002 135 E CA -0.485 55.998 56.400 0.137 0.000 0.952 135 E CB 0.013 29.752 29.700 0.064 0.000 1.031 135 E HN 0.418 nan 8.360 nan 0.000 0.476 136 R N 1.493 122.015 120.500 0.036 0.000 4.792 136 R HA 0.213 4.553 4.340 -0.000 0.000 0.205 136 R C -0.993 175.121 176.300 -0.311 0.000 1.875 136 R CA 0.060 56.092 56.100 -0.113 0.000 1.588 136 R CB -0.281 29.932 30.300 -0.145 0.000 1.401 136 R HN 0.270 nan 8.270 nan 0.000 0.834 137 H N -1.266 117.805 119.070 0.003 0.000 2.679 137 H HA 0.313 4.869 4.556 -0.000 0.000 0.360 137 H C 0.877 176.207 175.328 0.004 0.000 1.105 137 H CA 0.021 56.071 56.048 0.004 0.000 1.196 137 H CB 2.215 31.978 29.762 0.002 0.000 1.636 137 H HN 0.345 nan 8.280 nan 0.000 0.531 138 G N 1.633 110.500 108.800 0.112 0.000 2.148 138 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.254 138 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.254 138 G C 0.719 175.645 174.900 0.043 0.000 0.981 138 G CA 0.759 45.901 45.100 0.070 0.000 0.670 138 G HN 0.547 nan 8.290 nan 0.000 0.528 139 L N -0.546 120.695 121.223 0.030 0.000 2.084 139 L HA 0.051 4.391 4.340 -0.000 0.000 0.202 139 L C 2.920 179.804 176.870 0.025 0.000 1.074 139 L CA 1.190 56.043 54.840 0.021 0.000 0.757 139 L CB -0.756 41.309 42.059 0.010 0.000 0.918 139 L HN 0.172 nan 8.230 nan 0.000 0.444 140 V N -0.085 119.841 119.914 0.021 0.000 2.287 140 V HA -0.296 3.824 4.120 -0.000 0.000 0.248 140 V C 2.763 178.879 176.094 0.036 0.000 1.053 140 V CA 1.657 63.973 62.300 0.027 0.000 1.027 140 V CB -0.697 31.136 31.823 0.017 0.000 0.646 140 V HN 0.432 nan 8.190 nan 0.000 0.447 141 R N 0.151 120.671 120.500 0.033 0.000 2.112 141 R HA -0.238 4.102 4.340 -0.000 0.000 0.242 141 R C 2.306 178.635 176.300 0.048 0.000 1.137 141 R CA 2.175 58.297 56.100 0.037 0.000 0.944 141 R CB -0.775 29.545 30.300 0.033 0.000 0.857 141 R HN 0.525 nan 8.270 nan 0.000 0.435 142 A N 0.689 123.537 122.820 0.046 0.000 1.898 142 A HA -0.106 4.214 4.320 -0.000 0.000 0.216 142 A C 2.447 180.084 177.584 0.089 0.000 1.181 142 A CA 1.119 53.188 52.037 0.053 0.000 0.620 142 A CB -0.476 18.541 19.000 0.028 0.000 0.819 142 A HN 0.316 nan 8.150 nan 0.000 0.442 143 L N -0.802 120.473 121.223 0.087 0.000 2.093 143 L HA -0.132 4.208 4.340 -0.000 0.000 0.208 143 L C 2.734 179.704 176.870 0.166 0.000 1.085 143 L CA 1.647 56.572 54.840 0.142 0.000 0.755 143 L CB -0.789 41.332 42.059 0.102 0.000 0.904 143 L HN 0.325 nan 8.230 nan 0.000 0.435 144 T N -0.114 114.500 114.554 0.100 0.000 2.788 144 T HA -0.159 4.191 4.350 -0.000 0.000 0.268 144 T C 1.983 176.727 174.700 0.073 0.000 1.044 144 T CA 1.287 63.429 62.100 0.071 0.000 1.139 144 T CB -0.190 68.706 68.868 0.045 0.000 0.867 144 T HN 0.442 nan 8.240 nan 0.000 0.454 145 A N 0.974 123.851 122.820 0.094 0.000 1.929 145 A HA 0.043 4.363 4.320 -0.000 0.000 0.216 145 A C 1.962 179.628 177.584 0.137 0.000 1.176 145 A CA 0.976 53.068 52.037 0.092 0.000 0.628 145 A CB -0.832 18.218 19.000 0.084 0.000 0.816 145 A HN 0.466 nan 8.150 nan 0.000 0.444 146 F N 0.847 120.805 119.950 0.012 0.000 2.134 146 F HA -0.105 4.422 4.527 -0.000 0.000 0.299 146 F C 2.399 178.208 175.800 0.015 0.000 1.097 146 F CA 2.196 60.204 58.000 0.014 0.000 1.264 146 F CB -0.780 38.229 39.000 0.014 0.000 1.001 146 F HN 0.182 nan 8.300 nan 0.000 0.479 147 T N -0.791 113.702 114.554 -0.101 0.000 2.942 147 T HA -0.089 4.261 4.350 -0.000 0.000 0.265 147 T C 1.770 176.379 174.700 -0.151 0.000 1.062 147 T CA 1.298 63.263 62.100 -0.225 0.000 1.139 147 T CB -0.107 68.725 68.868 -0.060 0.000 0.883 147 T HN 0.275 nan 8.240 nan 0.000 0.468 148 E N 0.718 120.878 120.200 -0.067 0.000 2.072 148 E HA 0.090 4.440 4.350 -0.000 0.000 0.190 148 E C 2.238 178.806 176.600 -0.054 0.000 0.982 148 E CA 0.975 57.348 56.400 -0.044 0.000 0.803 148 E CB -0.245 29.449 29.700 -0.011 0.000 0.755 148 E HN 0.437 nan 8.360 nan 0.000 0.453 149 A N 0.181 122.972 122.820 -0.049 0.000 1.940 149 A HA -0.119 4.201 4.320 -0.000 0.000 0.219 149 A C 2.340 179.871 177.584 -0.089 0.000 1.176 149 A CA 1.746 53.759 52.037 -0.040 0.000 0.631 149 A CB -1.115 17.892 19.000 0.012 0.000 0.814 149 A HN 0.390 nan 8.150 nan 0.000 0.446 150 G N -1.812 106.871 108.800 -0.196 0.000 2.650 150 G HA2 0.309 4.269 3.960 -0.000 0.000 0.214 150 G HA3 0.309 4.269 3.960 -0.000 0.000 0.214 150 G C 1.233 176.055 174.900 -0.130 0.000 1.136 150 G CA 0.605 45.574 45.100 -0.218 0.000 0.789 150 G HN 1.692 nan 8.290 nan 0.000 0.536 151 G N -0.256 108.484 108.800 -0.099 0.000 2.198 151 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.260 151 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.260 151 G C 0.030 174.901 174.900 -0.050 0.000 1.025 151 G CA 0.485 45.552 45.100 -0.054 0.000 0.769 151 G HN 0.677 nan 8.290 nan 0.000 0.507 152 E N 1.051 121.201 120.200 -0.083 0.000 2.167 152 E HA 0.575 4.925 4.350 -0.000 0.000 0.284 152 E C -1.701 174.870 176.600 -0.049 0.000 1.016 152 E CA -1.945 54.417 56.400 -0.065 0.000 0.817 152 E CB 0.852 30.493 29.700 -0.098 0.000 1.080 152 E HN 0.250 nan 8.360 nan 0.000 0.397 153 P HA 0.147 nan 4.420 nan 0.000 0.274 153 P C -0.728 176.554 177.300 -0.029 0.000 1.237 153 P CA -0.423 62.650 63.100 -0.044 0.000 0.793 153 P CB 0.523 32.180 31.700 -0.071 0.000 0.977 154 D N 0.257 120.643 120.400 -0.023 0.000 2.449 154 D HA 0.209 4.849 4.640 -0.000 0.000 0.236 154 D C 0.109 176.405 176.300 -0.005 0.000 1.149 154 D CA 0.626 54.621 54.000 -0.009 0.000 0.878 154 D CB 0.258 41.053 40.800 -0.008 0.000 1.198 154 D HN 0.313 nan 8.370 nan 0.000 0.446 155 A N 3.526 126.351 122.820 0.009 0.000 3.248 155 A HA 0.311 4.631 4.320 -0.000 0.000 0.315 155 A C 0.058 177.656 177.584 0.023 0.000 0.974 155 A CA -0.584 51.464 52.037 0.017 0.000 0.939 155 A CB 0.314 19.334 19.000 0.033 0.000 1.061 155 A HN 0.250 nan 8.150 nan 0.000 0.481 156 R N 0.000 120.509 120.500 0.015 0.000 2.786 156 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 156 R CA 0.000 56.102 56.100 0.004 0.000 0.921 156 R CB 0.000 30.301 30.300 0.002 0.000 0.687 156 R HN 0.000 nan 8.270 nan 0.000 0.535