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 3bbo_1_G DATA FIRST_RESID 51 DATA SEQUENCE ELIPLPILNF SGEKVGETFL NLKTAPPEKA RAVVHRGLIT HLQNKRRGTA DATA SEQUENCE STLTRAEVRG GGRKPYPQKK TGRARRGSQG SPLRPGGGVI FGPKPRDWTI DATA SEQUENCE KMNKKERRLA LSTAIASAVG NSFVVEEFAE NFEKPKTKDF IAAMQRWGLD DATA SEQUENCE PAEKSLFFLM DLVENVEKSG RNIRTLKLLT PRSLNLFDVL NAEKLVFTEG DATA SEQUENCE TIQYLNQRYG V 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 51 E HA 0.000 nan 4.350 nan 0.000 0.291 51 E C 0.000 176.632 176.600 0.053 0.000 1.382 51 E CA 0.000 56.430 56.400 0.049 0.000 0.976 51 E CB 0.000 29.737 29.700 0.061 0.000 0.812 52 L N 1.687 122.962 121.223 0.086 0.000 2.307 52 L HA 0.450 4.791 4.340 0.000 0.000 0.282 52 L C -0.122 176.759 176.870 0.018 0.000 1.051 52 L CA -0.627 54.261 54.840 0.080 0.000 0.804 52 L CB 0.484 42.642 42.059 0.165 0.000 1.197 52 L HN 0.536 nan 8.230 nan 0.000 0.431 53 I N 5.762 126.327 120.570 -0.009 0.000 2.505 53 I HA 0.124 4.294 4.170 0.000 0.000 0.287 53 I C -1.803 174.252 176.117 -0.104 0.000 1.104 53 I CA -1.765 59.502 61.300 -0.054 0.000 1.387 53 I CB 0.390 38.368 38.000 -0.038 0.000 1.404 53 I HN 0.245 nan 8.210 nan 0.000 0.528 54 P HA 0.364 nan 4.420 nan 0.000 0.285 54 P C -0.991 176.203 177.300 -0.176 0.000 1.259 54 P CA -0.516 62.410 63.100 -0.290 0.000 0.794 54 P CB 1.656 33.087 31.700 -0.448 0.000 0.940 55 L N 5.219 126.356 121.223 -0.144 0.000 2.333 55 L HA 0.546 4.887 4.340 0.000 0.000 0.269 55 L C -2.138 174.681 176.870 -0.086 0.000 1.010 55 L CA -2.246 52.537 54.840 -0.096 0.000 0.818 55 L CB 1.447 43.464 42.059 -0.070 0.000 1.306 55 L HN 0.286 nan 8.230 nan 0.000 0.430 56 P HA 0.185 nan 4.420 nan 0.000 0.271 56 P C -0.616 176.658 177.300 -0.043 0.000 1.226 56 P CA 0.045 63.112 63.100 -0.055 0.000 0.765 56 P CB 0.558 32.230 31.700 -0.047 0.000 0.835 57 I N 3.798 124.347 120.570 -0.035 0.000 2.428 57 I HA 0.201 4.372 4.170 0.000 0.000 0.289 57 I C 0.975 177.072 176.117 -0.034 0.000 1.019 57 I CA -0.781 60.501 61.300 -0.030 0.000 1.351 57 I CB 0.592 38.580 38.000 -0.020 0.000 1.412 57 I HN 0.143 nan 8.210 nan 0.000 0.513 58 L N 5.835 127.033 121.223 -0.041 0.000 2.399 58 L HA 0.427 4.767 4.340 0.000 0.000 0.265 58 L C 0.137 176.954 176.870 -0.087 0.000 1.089 58 L CA -0.429 54.387 54.840 -0.040 0.000 0.802 58 L CB 0.892 42.936 42.059 -0.024 0.000 1.180 58 L HN 0.637 nan 8.230 nan 0.000 0.454 59 N N -0.128 118.530 118.700 -0.070 0.000 2.321 59 N HA 0.250 4.990 4.740 0.000 0.000 0.290 59 N C 0.512 175.998 175.510 -0.040 0.000 1.212 59 N CA -0.533 52.432 53.050 -0.142 0.000 0.767 59 N CB 1.612 40.071 38.487 -0.046 0.000 1.494 59 N HN 0.309 nan 8.380 nan 0.000 0.479 60 F N 0.929 120.962 119.950 0.137 0.000 2.147 60 F HA -0.225 4.302 4.527 0.000 0.000 0.301 60 F C 2.628 178.517 175.800 0.147 0.000 1.084 60 F CA 1.807 59.910 58.000 0.172 0.000 1.268 60 F CB -0.795 38.262 39.000 0.096 0.000 1.009 60 F HN 0.574 nan 8.300 nan 0.000 0.486 61 S N -1.291 114.570 115.700 0.268 0.000 2.414 61 S HA 0.301 4.771 4.470 0.000 0.000 0.227 61 S C 1.929 176.613 174.600 0.141 0.000 1.022 61 S CA 0.781 59.087 58.200 0.176 0.000 0.958 61 S CB -0.045 63.231 63.200 0.128 0.000 0.797 61 S HN 0.615 nan 8.310 nan 0.000 0.493 62 G N 0.429 109.300 108.800 0.118 0.000 2.227 62 G HA2 -0.128 3.832 3.960 0.000 0.000 0.168 62 G HA3 -0.128 3.832 3.960 0.000 0.000 0.168 62 G C -0.222 174.711 174.900 0.056 0.000 1.006 62 G CA -0.163 44.993 45.100 0.094 0.000 0.684 62 G HN 0.539 nan 8.290 nan 0.000 0.489 63 E N 0.255 120.483 120.200 0.047 0.000 2.369 63 E HA 0.438 4.788 4.350 0.000 0.000 0.255 63 E C 0.071 176.678 176.600 0.012 0.000 1.172 63 E CA -0.417 56.000 56.400 0.029 0.000 0.932 63 E CB 0.884 30.603 29.700 0.032 0.000 1.040 63 E HN 0.185 nan 8.360 nan 0.000 0.454 64 K N 1.525 121.928 120.400 0.005 0.000 2.264 64 K HA 0.227 4.547 4.320 0.000 0.000 0.277 64 K C -1.363 175.235 176.600 -0.004 0.000 1.067 64 K CA -0.301 55.982 56.287 -0.006 0.000 0.900 64 K CB 1.041 33.535 32.500 -0.010 0.000 1.124 64 K HN 0.219 nan 8.250 nan 0.000 0.469 65 V N 5.747 125.655 119.914 -0.010 0.000 2.313 65 V HA 0.573 4.693 4.120 0.000 0.000 0.278 65 V C 0.097 176.192 176.094 0.002 0.000 1.017 65 V CA 0.838 63.136 62.300 -0.002 0.000 0.823 65 V CB -0.010 31.809 31.823 -0.007 0.000 1.010 65 V HN 1.105 nan 8.190 nan 0.000 0.443 66 G N 5.583 114.388 108.800 0.010 0.000 2.804 66 G HA2 -0.098 3.862 3.960 0.000 0.000 0.230 66 G HA3 -0.098 3.862 3.960 0.000 0.000 0.230 66 G C -0.529 174.373 174.900 0.002 0.000 1.386 66 G CA 0.216 45.329 45.100 0.022 0.000 0.875 66 G HN 1.506 nan 8.290 nan 0.000 0.557 67 E N -0.825 119.380 120.200 0.009 0.000 2.314 67 E HA 0.638 4.989 4.350 0.000 0.000 0.272 67 E C -0.797 175.793 176.600 -0.017 0.000 0.884 67 E CA -0.742 55.622 56.400 -0.061 0.000 0.753 67 E CB 1.325 30.919 29.700 -0.177 0.000 1.213 67 E HN 0.576 nan 8.360 nan 0.000 0.432 68 T N 2.458 116.995 114.554 -0.028 0.000 2.806 68 T HA 0.372 4.722 4.350 0.000 0.000 0.290 68 T C -0.379 174.334 174.700 0.022 0.000 0.966 68 T CA -0.343 61.806 62.100 0.082 0.000 1.060 68 T CB -0.112 68.789 68.868 0.054 0.000 0.927 68 T HN 0.254 nan 8.240 nan 0.000 0.485 69 F N 3.559 123.506 119.950 -0.005 0.000 2.515 69 F HA 0.295 4.823 4.527 0.000 0.000 0.353 69 F C 0.418 176.217 175.800 -0.002 0.000 1.213 69 F CA -1.330 56.667 58.000 -0.004 0.000 1.194 69 F CB -0.326 38.672 39.000 -0.004 0.000 1.488 69 F HN 0.317 nan 8.300 nan 0.000 0.619 70 L N 3.660 124.937 121.223 0.090 0.000 2.499 70 L HA 0.131 4.471 4.340 0.000 0.000 0.273 70 L C 0.219 177.133 176.870 0.074 0.000 1.195 70 L CA 0.041 54.920 54.840 0.065 0.000 0.882 70 L CB -0.123 41.948 42.059 0.020 0.000 1.133 70 L HN 0.393 nan 8.230 nan 0.000 0.483 71 N N 3.411 122.152 118.700 0.069 0.000 2.297 71 N HA 0.216 4.956 4.740 0.000 0.000 0.232 71 N C -0.335 175.204 175.510 0.048 0.000 1.311 71 N CA -0.239 52.846 53.050 0.059 0.000 0.897 71 N CB 0.234 38.750 38.487 0.049 0.000 1.137 71 N HN 0.662 nan 8.380 nan 0.000 0.449 72 L N 1.017 122.266 121.223 0.042 0.000 2.439 72 L HA 0.196 4.536 4.340 0.000 0.000 0.261 72 L C 0.129 177.020 176.870 0.036 0.000 1.153 72 L CA -0.358 54.502 54.840 0.033 0.000 0.808 72 L CB 0.389 42.465 42.059 0.029 0.000 1.126 72 L HN 0.549 nan 8.230 nan 0.000 0.460 73 K N 0.645 121.064 120.400 0.031 0.000 3.291 73 K HA -0.163 4.157 4.320 0.000 0.000 0.290 73 K C 0.606 177.237 176.600 0.052 0.000 1.235 73 K CA 1.059 57.368 56.287 0.037 0.000 0.848 73 K CB -2.280 30.244 32.500 0.040 0.000 1.295 73 K HN 1.013 nan 8.250 nan 0.000 0.497 74 T N -5.001 109.579 114.554 0.043 0.000 3.085 74 T HA 0.451 4.801 4.350 0.000 0.000 0.241 74 T C 1.528 176.233 174.700 0.009 0.000 0.988 74 T CA 0.578 62.709 62.100 0.051 0.000 1.117 74 T CB 0.461 69.362 68.868 0.055 0.000 0.978 74 T HN 0.205 nan 8.240 nan 0.000 0.454 75 A N 1.458 124.277 122.820 -0.003 0.000 1.878 75 A HA 0.545 4.865 4.320 0.000 0.000 0.201 75 A C -0.679 176.895 177.584 -0.017 0.000 1.684 75 A CA 0.104 52.127 52.037 -0.022 0.000 1.113 75 A CB -0.768 18.213 19.000 -0.032 0.000 1.131 75 A HN 0.364 nan 8.150 nan 0.000 0.472 76 P HA -0.071 nan 4.420 nan 0.000 0.216 76 P C -1.803 175.492 177.300 -0.007 0.000 1.154 76 P CA 1.191 64.286 63.100 -0.009 0.000 0.865 76 P CB -1.128 30.571 31.700 -0.002 0.000 0.789 77 P HA -0.042 nan 4.420 nan 0.000 0.266 77 P C 0.001 177.295 177.300 -0.010 0.000 1.195 77 P CA 0.519 63.618 63.100 -0.002 0.000 0.768 77 P CB 0.580 32.284 31.700 0.006 0.000 0.838 78 E N 1.450 121.644 120.200 -0.011 0.000 2.461 78 E HA -0.022 4.328 4.350 0.000 0.000 0.263 78 E C -0.235 176.352 176.600 -0.023 0.000 1.143 78 E CA 0.295 56.685 56.400 -0.017 0.000 0.994 78 E CB 0.237 29.928 29.700 -0.015 0.000 0.973 78 E HN 0.307 nan 8.360 nan 0.000 0.457 79 K N 0.458 120.840 120.400 -0.030 0.000 2.206 79 K HA 0.508 4.829 4.320 0.000 0.000 0.264 79 K C -1.021 175.547 176.600 -0.053 0.000 0.967 79 K CA -0.458 55.804 56.287 -0.042 0.000 0.844 79 K CB 2.084 34.556 32.500 -0.046 0.000 1.099 79 K HN 0.478 nan 8.250 nan 0.000 0.441 80 A N 2.758 125.540 122.820 -0.064 0.000 2.291 80 A HA 0.286 4.606 4.320 0.000 0.000 0.311 80 A C 0.615 178.112 177.584 -0.145 0.000 1.224 80 A CA -0.859 51.130 52.037 -0.080 0.000 0.821 80 A CB 0.347 19.316 19.000 -0.052 0.000 1.172 80 A HN 0.875 nan 8.150 nan 0.000 0.494 81 R N 1.710 122.092 120.500 -0.197 0.000 2.339 81 R HA 0.070 4.410 4.340 0.000 0.000 0.199 81 R C 1.103 177.140 176.300 -0.438 0.000 1.018 81 R CA 1.326 57.175 56.100 -0.417 0.000 1.036 81 R CB -0.124 29.981 30.300 -0.326 0.000 0.899 81 R HN 0.534 nan 8.270 nan 0.000 0.473 82 A N 1.724 124.431 122.820 -0.188 0.000 1.862 82 A HA 0.021 4.341 4.320 0.000 0.000 0.211 82 A C 2.329 179.892 177.584 -0.035 0.000 1.220 82 A CA 0.784 52.772 52.037 -0.081 0.000 0.616 82 A CB -0.555 18.423 19.000 -0.036 0.000 0.878 82 A HN 0.193 nan 8.150 nan 0.000 0.453 83 V N -0.150 119.744 119.914 -0.033 0.000 2.407 83 V HA -0.204 3.916 4.120 0.000 0.000 0.248 83 V C 2.393 178.498 176.094 0.019 0.000 1.055 83 V CA 2.178 64.481 62.300 0.005 0.000 1.049 83 V CB -1.855 29.973 31.823 0.007 0.000 0.662 83 V HN 0.612 nan 8.190 nan 0.000 0.455 84 V N -0.639 119.260 119.914 -0.025 0.000 2.343 84 V HA -0.241 3.880 4.120 0.000 0.000 0.247 84 V C 2.394 178.570 176.094 0.138 0.000 1.051 84 V CA 2.427 64.736 62.300 0.015 0.000 1.036 84 V CB -1.807 29.990 31.823 -0.043 0.000 0.654 84 V HN 0.689 nan 8.190 nan 0.000 0.451 85 H N -0.453 118.620 119.070 0.006 0.000 2.547 85 H HA 0.184 4.740 4.556 0.000 0.000 0.266 85 H C 2.327 177.668 175.328 0.022 0.000 0.988 85 H CA 0.554 56.608 56.048 0.010 0.000 1.147 85 H CB 0.362 30.128 29.762 0.007 0.000 1.365 85 H HN 0.397 nan 8.280 nan 0.000 0.589 86 R N 0.637 121.222 120.500 0.141 0.000 2.156 86 R HA -0.002 4.338 4.340 0.000 0.000 0.207 86 R C 2.252 178.619 176.300 0.112 0.000 1.040 86 R CA 0.650 56.813 56.100 0.104 0.000 1.013 86 R CB 0.107 30.454 30.300 0.078 0.000 0.931 86 R HN 0.237 nan 8.270 nan 0.000 0.465 87 G N 0.799 109.666 108.800 0.113 0.000 2.650 87 G HA2 -0.142 3.818 3.960 0.000 0.000 0.214 87 G HA3 -0.142 3.818 3.960 0.000 0.000 0.214 87 G C 1.241 176.193 174.900 0.087 0.000 1.136 87 G CA -0.001 45.183 45.100 0.140 0.000 0.789 87 G HN 0.294 nan 8.290 nan 0.000 0.536 88 L N -0.108 121.154 121.223 0.065 0.000 2.209 88 L HA 0.174 4.514 4.340 0.000 0.000 0.207 88 L C 2.291 179.177 176.870 0.028 0.000 1.094 88 L CA 0.446 55.309 54.840 0.038 0.000 0.790 88 L CB -0.009 42.092 42.059 0.070 0.000 0.932 88 L HN 0.019 nan 8.230 nan 0.000 0.447 89 I N -0.535 120.068 120.570 0.056 0.000 2.339 89 I HA -0.192 3.978 4.170 0.000 0.000 0.245 89 I C 2.585 178.736 176.117 0.056 0.000 1.096 89 I CA 1.503 62.821 61.300 0.030 0.000 1.408 89 I CB -1.637 36.385 38.000 0.036 0.000 1.092 89 I HN 0.253 nan 8.210 nan 0.000 0.423 90 T N 0.235 114.857 114.554 0.114 0.000 2.721 90 T HA -0.263 4.087 4.350 0.000 0.000 0.268 90 T C 1.883 176.615 174.700 0.054 0.000 1.038 90 T CA 2.075 64.232 62.100 0.095 0.000 1.145 90 T CB -0.218 68.715 68.868 0.109 0.000 0.858 90 T HN 0.352 nan 8.240 nan 0.000 0.459 91 H N 0.385 119.430 119.070 -0.042 0.000 2.333 91 H HA 0.254 4.810 4.556 0.000 0.000 0.302 91 H C 2.234 177.477 175.328 -0.143 0.000 1.075 91 H CA 1.328 57.331 56.048 -0.074 0.000 1.348 91 H CB -0.475 29.242 29.762 -0.075 0.000 1.393 91 H HN 0.291 nan 8.280 nan 0.000 0.509 92 L N 0.198 121.367 121.223 -0.090 0.000 2.083 92 L HA -0.204 4.136 4.340 0.000 0.000 0.209 92 L C 2.347 179.160 176.870 -0.096 0.000 1.083 92 L CA 1.005 55.726 54.840 -0.198 0.000 0.752 92 L CB -0.357 41.540 42.059 -0.271 0.000 0.899 92 L HN 0.301 nan 8.230 nan 0.000 0.433 93 Q N -0.130 119.645 119.800 -0.042 0.000 2.050 93 Q HA -0.215 4.125 4.340 0.000 0.000 0.202 93 Q C 2.035 178.052 176.000 0.029 0.000 0.980 93 Q CA 1.457 57.264 55.803 0.005 0.000 0.840 93 Q CB -0.727 28.045 28.738 0.056 0.000 0.898 93 Q HN 0.513 nan 8.270 nan 0.000 0.424 94 N N 1.386 120.089 118.700 0.006 0.000 2.120 94 N HA -0.154 4.586 4.740 0.000 0.000 0.188 94 N C 1.368 176.878 175.510 -0.001 0.000 1.024 94 N CA 1.154 54.205 53.050 0.002 0.000 0.852 94 N CB 0.095 38.558 38.487 -0.040 0.000 1.003 94 N HN 0.215 nan 8.380 nan 0.000 0.424 95 K N 0.481 120.866 120.400 -0.024 0.000 2.281 95 K HA -0.114 4.206 4.320 0.000 0.000 0.203 95 K C 1.124 177.716 176.600 -0.014 0.000 1.046 95 K CA 0.325 56.597 56.287 -0.025 0.000 0.938 95 K CB -0.030 32.437 32.500 -0.056 0.000 0.737 95 K HN 0.203 nan 8.250 nan 0.000 0.458 96 R N 1.977 122.472 120.500 -0.010 0.000 2.438 96 R HA 0.047 4.388 4.340 0.000 0.000 0.287 96 R C -0.666 175.660 176.300 0.043 0.000 1.077 96 R CA -0.176 55.924 56.100 0.000 0.000 1.034 96 R CB 0.509 30.795 30.300 -0.023 0.000 0.993 96 R HN 0.067 nan 8.270 nan 0.000 0.459 97 R N 2.441 122.966 120.500 0.040 0.000 2.521 97 R HA 0.280 4.620 4.340 0.000 0.000 0.295 97 R C -0.489 175.852 176.300 0.068 0.000 1.183 97 R CA -0.687 55.451 56.100 0.062 0.000 0.957 97 R CB 1.301 31.624 30.300 0.039 0.000 1.171 97 R HN 0.702 nan 8.270 nan 0.000 0.494 98 G N 2.240 111.111 108.800 0.119 0.000 2.661 98 G HA2 0.021 3.981 3.960 0.000 0.000 0.292 98 G HA3 0.021 3.981 3.960 0.000 0.000 0.292 98 G C 0.693 175.643 174.900 0.082 0.000 0.781 98 G CA -0.144 45.024 45.100 0.114 0.000 1.860 98 G HN 0.740 nan 8.290 nan 0.000 0.512 99 T N -0.731 113.855 114.554 0.053 0.000 3.244 99 T HA 0.412 4.762 4.350 0.000 0.000 0.254 99 T C 1.319 176.041 174.700 0.036 0.000 1.024 99 T CA 0.250 62.374 62.100 0.040 0.000 0.920 99 T CB 0.816 69.702 68.868 0.029 0.000 1.042 99 T HN 0.468 nan 8.240 nan 0.000 0.572 100 A N 1.445 124.290 122.820 0.043 0.000 2.958 100 A HA 0.473 4.794 4.320 0.000 0.000 0.247 100 A C 0.979 178.587 177.584 0.040 0.000 1.679 100 A CA -0.441 51.619 52.037 0.038 0.000 1.345 100 A CB -1.048 17.976 19.000 0.040 0.000 1.013 100 A HN 0.490 nan 8.150 nan 0.000 0.641 101 S N 0.513 116.234 115.700 0.034 0.000 2.546 101 S HA 0.223 4.694 4.470 0.000 0.000 0.290 101 S C 0.775 175.393 174.600 0.029 0.000 1.262 101 S CA 0.769 58.988 58.200 0.031 0.000 1.083 101 S CB -0.009 63.205 63.200 0.024 0.000 0.859 101 S HN 0.746 nan 8.310 nan 0.000 0.495 102 T N 4.369 118.943 114.554 0.032 0.000 2.769 102 T HA 0.522 4.873 4.350 0.000 0.000 0.258 102 T C -0.791 173.922 174.700 0.021 0.000 1.008 102 T CA -0.784 61.334 62.100 0.029 0.000 1.021 102 T CB 0.189 69.082 68.868 0.041 0.000 1.788 102 T HN 0.436 nan 8.240 nan 0.000 0.577 103 L N 3.511 124.744 121.223 0.016 0.000 2.288 103 L HA 0.276 4.616 4.340 0.000 0.000 0.283 103 L C 1.942 178.813 176.870 0.001 0.000 1.072 103 L CA 0.001 54.844 54.840 0.004 0.000 0.862 103 L CB -0.297 41.759 42.059 -0.005 0.000 1.245 103 L HN 1.010 nan 8.230 nan 0.000 0.432 104 T N 0.892 115.449 114.554 0.005 0.000 2.564 104 T HA -0.094 4.256 4.350 0.000 0.000 0.259 104 T C 1.102 175.795 174.700 -0.012 0.000 1.087 104 T CA 0.509 62.612 62.100 0.005 0.000 1.184 104 T CB -0.045 68.828 68.868 0.008 0.000 0.864 104 T HN 0.321 nan 8.240 nan 0.000 0.403 105 R N 2.512 123.003 120.500 -0.014 0.000 3.268 105 R HA 0.593 4.934 4.340 0.000 0.000 0.217 105 R C 1.601 177.883 176.300 -0.031 0.000 1.568 105 R CA 0.292 56.378 56.100 -0.023 0.000 1.322 105 R CB -1.048 29.241 30.300 -0.017 0.000 1.280 105 R HN 0.606 nan 8.270 nan 0.000 0.667 106 A N 2.469 125.262 122.820 -0.044 0.000 1.941 106 A HA -0.301 4.019 4.320 0.000 0.000 0.220 106 A C 1.609 179.168 177.584 -0.042 0.000 1.407 106 A CA 1.747 53.754 52.037 -0.051 0.000 0.766 106 A CB -0.354 18.599 19.000 -0.079 0.000 0.838 106 A HN 0.500 nan 8.150 nan 0.000 0.482 107 E N -0.705 119.467 120.200 -0.047 0.000 2.393 107 E HA -0.032 4.318 4.350 0.000 0.000 0.201 107 E C 0.496 177.075 176.600 -0.034 0.000 1.025 107 E CA 0.736 57.111 56.400 -0.042 0.000 0.856 107 E CB -0.374 29.298 29.700 -0.045 0.000 0.771 107 E HN 0.270 nan 8.360 nan 0.000 0.526 108 V N 2.358 122.254 119.914 -0.030 0.000 2.125 108 V HA 0.160 4.280 4.120 0.000 0.000 0.263 108 V C 0.688 176.771 176.094 -0.019 0.000 1.365 108 V CA -0.222 62.064 62.300 -0.024 0.000 1.276 108 V CB -0.248 31.563 31.823 -0.021 0.000 1.350 108 V HN 0.068 nan 8.190 nan 0.000 0.487 109 R N 1.724 122.213 120.500 -0.019 0.000 2.948 109 R HA 0.487 4.828 4.340 0.000 0.000 0.216 109 R C 1.889 178.182 176.300 -0.013 0.000 1.557 109 R CA 0.153 56.244 56.100 -0.015 0.000 0.970 109 R CB -0.257 30.033 30.300 -0.015 0.000 2.255 109 R HN 0.407 nan 8.270 nan 0.000 0.527 110 G N -0.267 108.527 108.800 -0.010 0.000 2.498 110 G HA2 -0.060 3.900 3.960 0.000 0.000 0.219 110 G HA3 -0.060 3.900 3.960 0.000 0.000 0.219 110 G C 0.718 175.612 174.900 -0.010 0.000 1.119 110 G CA 1.082 46.177 45.100 -0.008 0.000 0.766 110 G HN 0.518 nan 8.290 nan 0.000 0.552 111 G N -1.336 107.456 108.800 -0.014 0.000 3.234 111 G HA2 0.641 4.601 3.960 0.000 0.000 0.159 111 G HA3 0.641 4.601 3.960 0.000 0.000 0.159 111 G C -0.255 174.631 174.900 -0.023 0.000 1.175 111 G CA -0.012 45.078 45.100 -0.017 0.000 0.900 111 G HN 0.719 nan 8.290 nan 0.000 0.621 112 G N -1.361 107.420 108.800 -0.031 0.000 2.687 112 G HA2 0.490 4.450 3.960 0.000 0.000 0.291 112 G HA3 0.490 4.450 3.960 0.000 0.000 0.291 112 G C -1.541 173.327 174.900 -0.053 0.000 1.420 112 G CA -0.863 44.214 45.100 -0.038 0.000 0.796 112 G HN 0.511 nan 8.290 nan 0.000 0.485 113 R N 0.144 120.609 120.500 -0.058 0.000 2.210 113 R HA 0.570 4.910 4.340 0.000 0.000 0.338 113 R C -0.577 175.664 176.300 -0.099 0.000 1.062 113 R CA -0.477 55.576 56.100 -0.078 0.000 0.902 113 R CB 0.607 30.867 30.300 -0.067 0.000 1.050 113 R HN 0.291 nan 8.270 nan 0.000 0.461 114 K N 5.903 126.214 120.400 -0.148 0.000 2.753 114 K HA 0.422 4.742 4.320 0.000 0.000 0.185 114 K C -2.580 173.809 176.600 -0.352 0.000 1.071 114 K CA -2.089 54.084 56.287 -0.189 0.000 0.999 114 K CB 0.669 33.076 32.500 -0.155 0.000 1.244 114 K HN 0.437 nan 8.250 nan 0.000 0.594 115 P HA 0.061 nan 4.420 nan 0.000 0.272 115 P C -0.726 176.336 177.300 -0.396 0.000 1.248 115 P CA 0.005 62.902 63.100 -0.338 0.000 0.799 115 P CB 0.307 31.923 31.700 -0.140 0.000 0.997 116 Y N -1.155 119.142 120.300 -0.004 0.000 2.631 116 Y HA 0.364 4.914 4.550 0.000 0.000 0.328 116 Y C -1.664 174.234 175.900 -0.003 0.000 1.118 116 Y CA -2.455 55.643 58.100 -0.003 0.000 1.206 116 Y CB -0.468 37.990 38.460 -0.003 0.000 1.337 116 Y HN 0.266 nan 8.280 nan 0.000 0.515 117 P HA -0.022 nan 4.420 nan 0.000 0.257 117 P C -1.233 176.113 177.300 0.077 0.000 1.269 117 P CA 0.245 63.401 63.100 0.093 0.000 1.122 117 P CB -0.157 31.583 31.700 0.067 0.000 1.285 118 Q N 2.858 122.695 119.800 0.062 0.000 2.664 118 Q HA 0.254 4.595 4.340 0.000 0.000 0.223 118 Q C -0.074 175.944 176.000 0.030 0.000 1.298 118 Q CA 0.119 55.950 55.803 0.047 0.000 0.965 118 Q CB 0.155 28.915 28.738 0.036 0.000 1.510 118 Q HN 0.211 nan 8.270 nan 0.000 0.567 119 K N 1.641 122.057 120.400 0.027 0.000 2.560 119 K HA 0.053 4.373 4.320 0.000 0.000 0.276 119 K C -1.525 175.084 176.600 0.015 0.000 1.025 119 K CA -0.545 55.753 56.287 0.018 0.000 0.974 119 K CB 0.662 33.172 32.500 0.016 0.000 1.347 119 K HN 0.267 nan 8.250 nan 0.000 0.447 120 K N 2.858 123.265 120.400 0.011 0.000 3.974 120 K HA -0.239 4.081 4.320 0.000 0.000 0.280 120 K C -0.491 176.113 176.600 0.007 0.000 0.949 120 K CA 1.547 57.839 56.287 0.008 0.000 0.817 120 K CB -1.535 30.968 32.500 0.006 0.000 1.535 120 K HN 0.940 nan 8.250 nan 0.000 0.444 121 T N -3.124 111.435 114.554 0.008 0.000 3.408 121 T HA 0.396 4.746 4.350 0.000 0.000 0.273 121 T C 1.383 176.085 174.700 0.003 0.000 0.983 121 T CA 0.729 62.831 62.100 0.005 0.000 1.087 121 T CB 0.884 69.758 68.868 0.009 0.000 1.170 121 T HN 0.881 nan 8.240 nan 0.000 0.456 122 G N 1.716 110.520 108.800 0.007 0.000 2.481 122 G HA2 -0.136 3.824 3.960 0.000 0.000 0.200 122 G HA3 -0.136 3.824 3.960 0.000 0.000 0.200 122 G C 0.158 175.063 174.900 0.009 0.000 1.012 122 G CA 0.064 45.168 45.100 0.006 0.000 0.676 122 G HN 0.734 nan 8.290 nan 0.000 0.488 123 R N 1.528 122.035 120.500 0.012 0.000 2.679 123 R HA 0.633 4.973 4.340 0.000 0.000 0.269 123 R C 0.990 177.305 176.300 0.024 0.000 1.076 123 R CA 0.245 56.356 56.100 0.018 0.000 1.160 123 R CB 0.419 30.733 30.300 0.023 0.000 1.054 123 R HN 0.750 nan 8.270 nan 0.000 0.507 124 A N 3.463 126.298 122.820 0.025 0.000 2.567 124 A HA -0.051 4.270 4.320 0.000 0.000 0.240 124 A C 0.230 177.831 177.584 0.029 0.000 1.053 124 A CA 0.189 52.240 52.037 0.023 0.000 0.755 124 A CB -0.032 18.980 19.000 0.021 0.000 0.978 124 A HN 0.855 nan 8.150 nan 0.000 0.507 125 R N 2.848 123.361 120.500 0.022 0.000 2.606 125 R HA 0.171 4.511 4.340 0.000 0.000 0.276 125 R C 0.236 176.546 176.300 0.016 0.000 1.416 125 R CA 0.411 56.523 56.100 0.021 0.000 1.064 125 R CB -0.475 29.833 30.300 0.014 0.000 1.117 125 R HN 0.895 nan 8.270 nan 0.000 0.543 126 R N 0.771 121.284 120.500 0.022 0.000 2.774 126 R HA 0.347 4.687 4.340 0.000 0.000 0.279 126 R C -1.047 175.254 176.300 0.001 0.000 1.022 126 R CA -0.824 55.279 56.100 0.005 0.000 0.855 126 R CB 0.301 30.603 30.300 0.004 0.000 1.279 126 R HN 0.330 nan 8.270 nan 0.000 0.485 127 G N 0.223 108.999 108.800 -0.040 0.000 2.606 127 G HA2 0.533 4.493 3.960 0.000 0.000 0.262 127 G HA3 0.533 4.493 3.960 0.000 0.000 0.262 127 G C -0.671 174.186 174.900 -0.072 0.000 1.394 127 G CA -0.276 44.763 45.100 -0.102 0.000 1.044 127 G HN 0.781 nan 8.290 nan 0.000 0.553 128 S N -1.873 113.751 115.700 -0.127 0.000 2.638 128 S HA 0.637 5.107 4.470 0.000 0.000 0.302 128 S C -0.433 174.133 174.600 -0.056 0.000 1.096 128 S CA -0.217 57.953 58.200 -0.050 0.000 0.953 128 S CB 1.738 64.938 63.200 0.001 0.000 1.107 128 S HN 1.264 nan 8.310 nan 0.000 0.503 129 Q N -0.369 119.417 119.800 -0.024 0.000 3.239 129 Q HA -0.086 4.255 4.340 0.000 0.000 0.025 129 Q C 0.705 176.685 176.000 -0.033 0.000 1.712 129 Q CA 0.827 56.616 55.803 -0.024 0.000 0.239 129 Q CB -1.286 27.435 28.738 -0.028 0.000 0.585 129 Q HN 2.629 nan 8.270 nan 0.000 0.322 130 G N 2.101 110.884 108.800 -0.028 0.000 2.296 130 G HA2 -0.406 3.554 3.960 0.000 0.000 0.282 130 G HA3 -0.406 3.554 3.960 0.000 0.000 0.282 130 G C 0.761 175.638 174.900 -0.039 0.000 1.014 130 G CA 1.455 46.535 45.100 -0.034 0.000 0.812 130 G HN 1.261 nan 8.290 nan 0.000 0.508 131 S N 0.803 116.484 115.700 -0.032 0.000 2.381 131 S HA -0.133 4.338 4.470 0.000 0.000 0.230 131 S C 0.876 175.451 174.600 -0.041 0.000 1.052 131 S CA 2.046 60.227 58.200 -0.032 0.000 1.068 131 S CB -0.338 62.851 63.200 -0.019 0.000 0.918 131 S HN 0.596 nan 8.310 nan 0.000 0.448 132 P HA 0.179 nan 4.420 nan 0.000 0.255 132 P C 1.289 178.575 177.300 -0.022 0.000 1.248 132 P CA 0.152 63.231 63.100 -0.035 0.000 0.807 132 P CB -0.190 31.483 31.700 -0.045 0.000 1.150 133 L N -0.480 120.731 121.223 -0.020 0.000 2.137 133 L HA -0.142 4.198 4.340 0.000 0.000 0.213 133 L C 1.878 178.746 176.870 -0.002 0.000 1.085 133 L CA 1.179 56.014 54.840 -0.008 0.000 0.760 133 L CB -0.785 41.271 42.059 -0.005 0.000 0.893 133 L HN 0.038 nan 8.230 nan 0.000 0.434 134 R N 0.731 121.229 120.500 -0.003 0.000 2.357 134 R HA 0.259 4.599 4.340 0.000 0.000 0.296 134 R C -2.229 174.072 176.300 0.002 0.000 1.052 134 R CA -1.775 54.327 56.100 0.004 0.000 0.988 134 R CB 0.931 31.236 30.300 0.008 0.000 1.025 134 R HN -0.176 nan 8.270 nan 0.000 0.469 135 P HA -0.014 nan 4.420 nan 0.000 0.269 135 P C -0.062 177.240 177.300 0.003 0.000 1.211 135 P CA 0.929 64.032 63.100 0.005 0.000 0.781 135 P CB 0.462 32.166 31.700 0.007 0.000 0.877 136 G N -0.166 108.636 108.800 0.002 0.000 2.160 136 G HA2 -0.083 3.877 3.960 0.000 0.000 0.251 136 G HA3 -0.083 3.877 3.960 0.000 0.000 0.251 136 G C 0.489 175.387 174.900 -0.004 0.000 1.008 136 G CA -0.013 45.088 45.100 0.001 0.000 0.724 136 G HN 0.904 nan 8.290 nan 0.000 0.514 137 G N -1.434 107.362 108.800 -0.007 0.000 3.108 137 G HA2 0.860 4.820 3.960 0.000 0.000 0.268 137 G HA3 0.860 4.820 3.960 0.000 0.000 0.268 137 G C 0.762 175.653 174.900 -0.016 0.000 1.361 137 G CA 0.036 45.127 45.100 -0.014 0.000 1.047 137 G HN 1.056 nan 8.290 nan 0.000 0.540 138 G N -1.838 106.948 108.800 -0.023 0.000 2.514 138 G HA2 0.465 4.425 3.960 0.000 0.000 0.245 138 G HA3 0.465 4.425 3.960 0.000 0.000 0.245 138 G C -0.956 173.927 174.900 -0.029 0.000 1.488 138 G CA 0.014 45.099 45.100 -0.025 0.000 1.063 138 G HN 1.025 nan 8.290 nan 0.000 0.557 139 V N 0.097 119.989 119.914 -0.038 0.000 2.851 139 V HA 0.236 4.357 4.120 0.000 0.000 0.307 139 V C 0.565 176.607 176.094 -0.088 0.000 1.129 139 V CA -0.722 61.552 62.300 -0.043 0.000 0.932 139 V CB 1.842 33.659 31.823 -0.011 0.000 1.024 139 V HN 0.532 nan 8.190 nan 0.000 0.426 140 I N 2.082 122.562 120.570 -0.150 0.000 2.102 140 I HA 0.039 4.209 4.170 0.000 0.000 0.228 140 I C 0.759 176.667 176.117 -0.347 0.000 1.057 140 I CA 1.750 62.840 61.300 -0.350 0.000 1.334 140 I CB -0.450 37.234 38.000 -0.527 0.000 1.096 140 I HN 0.388 nan 8.210 nan 0.000 0.396 141 F N 0.078 120.034 119.950 0.010 0.000 2.403 141 F HA 0.614 5.141 4.527 0.000 0.000 0.326 141 F C 0.649 176.459 175.800 0.016 0.000 1.081 141 F CA -0.703 57.306 58.000 0.014 0.000 1.041 141 F CB 1.192 40.202 39.000 0.016 0.000 1.234 141 F HN 0.221 nan 8.300 nan 0.000 0.503 142 G N 1.250 110.191 108.800 0.234 0.000 2.429 142 G HA2 0.433 4.394 3.960 0.000 0.000 0.300 142 G HA3 0.433 4.394 3.960 0.000 0.000 0.300 142 G C -3.368 171.599 174.900 0.112 0.000 1.598 142 G CA -1.156 44.025 45.100 0.135 0.000 0.863 142 G HN 0.300 nan 8.290 nan 0.000 0.614 143 P HA 0.209 nan 4.420 nan 0.000 0.264 143 P C -0.348 177.002 177.300 0.084 0.000 1.183 143 P CA 0.167 63.324 63.100 0.093 0.000 0.763 143 P CB 0.586 32.332 31.700 0.078 0.000 0.807 144 K N 3.718 124.172 120.400 0.090 0.000 2.280 144 K HA 0.415 4.735 4.320 0.000 0.000 0.234 144 K C -2.418 174.223 176.600 0.068 0.000 1.028 144 K CA -2.353 53.973 56.287 0.066 0.000 0.882 144 K CB 0.158 32.689 32.500 0.052 0.000 1.194 144 K HN 0.248 nan 8.250 nan 0.000 0.458 145 P HA 0.015 nan 4.420 nan 0.000 0.257 145 P C -0.368 176.958 177.300 0.044 0.000 1.359 145 P CA 0.232 63.358 63.100 0.044 0.000 1.239 145 P CB 0.185 31.899 31.700 0.024 0.000 1.549 146 R N 2.338 122.893 120.500 0.093 0.000 2.549 146 R HA 0.358 4.698 4.340 0.000 0.000 0.267 146 R C 0.072 176.442 176.300 0.116 0.000 1.045 146 R CA -0.354 55.807 56.100 0.102 0.000 1.115 146 R CB 0.497 31.000 30.300 0.338 0.000 1.121 146 R HN 0.304 nan 8.270 nan 0.000 0.543 147 D N 0.426 120.856 120.400 0.049 0.000 3.220 147 D HA 0.145 4.785 4.640 0.000 0.000 0.309 147 D C -1.127 175.215 176.300 0.070 0.000 1.276 147 D CA -0.381 53.664 54.000 0.076 0.000 0.736 147 D CB 0.003 40.809 40.800 0.009 0.000 1.304 147 D HN 0.288 nan 8.370 nan 0.000 0.582 148 W N 1.525 122.814 121.300 -0.018 0.000 2.715 148 W HA 0.226 4.886 4.660 0.000 0.000 0.351 148 W C 0.208 176.712 176.519 -0.025 0.000 1.406 148 W CA 0.156 57.489 57.345 -0.019 0.000 1.354 148 W CB 0.250 29.699 29.460 -0.019 0.000 1.453 148 W HN 0.020 nan 8.180 nan 0.000 0.572 149 T N 5.233 119.852 114.554 0.109 0.000 3.135 149 T HA 0.259 4.609 4.350 0.000 0.000 0.357 149 T C 0.040 174.759 174.700 0.031 0.000 1.112 149 T CA -0.759 61.375 62.100 0.057 0.000 1.290 149 T CB -0.301 68.576 68.868 0.016 0.000 1.018 149 T HN 0.308 nan 8.240 nan 0.000 0.527 150 I N -0.061 120.541 120.570 0.055 0.000 2.710 150 I HA 0.352 4.522 4.170 0.000 0.000 0.286 150 I C 0.062 176.187 176.117 0.014 0.000 1.181 150 I CA -0.392 60.931 61.300 0.039 0.000 1.430 150 I CB 0.578 38.615 38.000 0.061 0.000 1.367 150 I HN 0.004 nan 8.210 nan 0.000 0.577 151 K N 8.046 128.450 120.400 0.006 0.000 2.284 151 K HA 0.373 4.693 4.320 0.000 0.000 0.287 151 K C -0.519 176.086 176.600 0.009 0.000 1.081 151 K CA -0.198 56.089 56.287 -0.001 0.000 0.910 151 K CB 1.325 33.821 32.500 -0.006 0.000 1.088 151 K HN 0.792 nan 8.250 nan 0.000 0.478 152 M N 2.806 122.412 119.600 0.009 0.000 2.444 152 M HA 0.153 4.633 4.480 0.000 0.000 0.319 152 M C 0.037 176.351 176.300 0.023 0.000 1.183 152 M CA -0.269 55.046 55.300 0.025 0.000 1.032 152 M CB 1.019 33.643 32.600 0.040 0.000 1.569 152 M HN 0.433 nan 8.290 nan 0.000 0.468 153 N N 1.509 120.227 118.700 0.030 0.000 2.235 153 N HA 0.218 4.959 4.740 0.000 0.000 0.267 153 N C 0.001 175.532 175.510 0.034 0.000 1.298 153 N CA 0.359 53.425 53.050 0.027 0.000 0.936 153 N CB 0.273 38.777 38.487 0.028 0.000 1.035 153 N HN 0.542 nan 8.380 nan 0.000 0.451 154 K N -1.013 119.409 120.400 0.036 0.000 2.735 154 K HA 0.248 4.568 4.320 0.000 0.000 0.197 154 K C 1.161 177.792 176.600 0.053 0.000 1.468 154 K CA -0.205 56.107 56.287 0.042 0.000 1.109 154 K CB 0.213 32.730 32.500 0.028 0.000 1.732 154 K HN -0.009 nan 8.250 nan 0.000 0.541 155 K N 1.924 122.350 120.400 0.043 0.000 2.362 155 K HA -0.114 4.206 4.320 0.000 0.000 0.200 155 K C 1.570 178.203 176.600 0.054 0.000 1.046 155 K CA 1.086 57.401 56.287 0.047 0.000 0.952 155 K CB 0.145 32.666 32.500 0.035 0.000 0.753 155 K HN 0.318 nan 8.250 nan 0.000 0.466 156 E N 0.781 121.012 120.200 0.052 0.000 2.435 156 E HA -0.078 4.273 4.350 0.000 0.000 0.195 156 E C 1.941 178.584 176.600 0.071 0.000 1.029 156 E CA 0.193 56.625 56.400 0.052 0.000 0.865 156 E CB 0.306 30.033 29.700 0.045 0.000 0.833 156 E HN 0.155 nan 8.360 nan 0.000 0.510 157 R N 0.024 120.580 120.500 0.093 0.000 2.123 157 R HA 0.058 4.398 4.340 0.000 0.000 0.209 157 R C 2.485 178.885 176.300 0.166 0.000 1.078 157 R CA -0.036 56.142 56.100 0.129 0.000 1.028 157 R CB -0.027 30.362 30.300 0.147 0.000 0.939 157 R HN -0.058 nan 8.270 nan 0.000 0.463 158 R N 1.240 121.843 120.500 0.172 0.000 2.094 158 R HA -0.161 4.179 4.340 0.000 0.000 0.239 158 R C 1.888 178.321 176.300 0.221 0.000 1.137 158 R CA 1.569 57.827 56.100 0.263 0.000 0.943 158 R CB -0.739 29.667 30.300 0.176 0.000 0.850 158 R HN 0.321 nan 8.270 nan 0.000 0.433 159 L N 0.678 121.971 121.223 0.117 0.000 2.478 159 L HA 0.132 4.473 4.340 0.000 0.000 0.223 159 L C 1.899 178.783 176.870 0.023 0.000 1.140 159 L CA 1.548 56.422 54.840 0.058 0.000 0.842 159 L CB -0.275 41.808 42.059 0.040 0.000 0.953 159 L HN 0.231 nan 8.230 nan 0.000 0.452 160 A N -1.375 121.472 122.820 0.044 0.000 2.178 160 A HA 0.186 4.506 4.320 0.000 0.000 0.211 160 A C 1.816 179.399 177.584 -0.001 0.000 1.157 160 A CA 0.574 52.624 52.037 0.022 0.000 0.780 160 A CB -0.265 18.765 19.000 0.049 0.000 0.828 160 A HN 0.432 nan 8.150 nan 0.000 0.476 161 L N -0.299 120.916 121.223 -0.013 0.000 2.664 161 L HA 0.045 4.385 4.340 0.000 0.000 0.233 161 L C 2.356 179.021 176.870 -0.341 0.000 1.113 161 L CA 0.820 55.590 54.840 -0.116 0.000 0.896 161 L CB 0.139 42.213 42.059 0.025 0.000 1.163 161 L HN 0.446 nan 8.230 nan 0.000 0.497 162 S N -0.890 114.645 115.700 -0.275 0.000 2.406 162 S HA -0.161 4.310 4.470 0.000 0.000 0.228 162 S C 2.060 176.552 174.600 -0.181 0.000 1.020 162 S CA 1.340 59.369 58.200 -0.285 0.000 0.965 162 S CB -0.761 62.359 63.200 -0.135 0.000 0.798 162 S HN 0.513 nan 8.310 nan 0.000 0.488 163 T N -0.037 114.444 114.554 -0.122 0.000 2.962 163 T HA 0.235 4.585 4.350 0.000 0.000 0.270 163 T C 1.927 176.577 174.700 -0.083 0.000 1.088 163 T CA 0.877 62.926 62.100 -0.084 0.000 1.127 163 T CB -0.722 68.109 68.868 -0.061 0.000 0.883 163 T HN 0.521 nan 8.240 nan 0.000 0.493 164 A N 3.072 125.826 122.820 -0.111 0.000 1.859 164 A HA 0.005 4.325 4.320 0.000 0.000 0.217 164 A C 2.438 179.971 177.584 -0.085 0.000 1.198 164 A CA 1.931 53.904 52.037 -0.107 0.000 0.629 164 A CB -0.942 17.979 19.000 -0.132 0.000 0.830 164 A HN 0.841 nan 8.150 nan 0.000 0.446 165 I N -3.128 117.380 120.570 -0.104 0.000 2.761 165 I HA 0.104 4.274 4.170 0.000 0.000 0.261 165 I C 2.326 178.388 176.117 -0.091 0.000 1.198 165 I CA 1.122 62.363 61.300 -0.098 0.000 1.482 165 I CB -0.468 37.427 38.000 -0.174 0.000 1.100 165 I HN 0.212 nan 8.210 nan 0.000 0.445 166 A N 2.444 125.212 122.820 -0.086 0.000 1.855 166 A HA -0.178 4.143 4.320 0.000 0.000 0.215 166 A C 2.538 180.108 177.584 -0.022 0.000 1.191 166 A CA 2.193 54.193 52.037 -0.062 0.000 0.613 166 A CB -1.081 17.881 19.000 -0.063 0.000 0.829 166 A HN 0.625 nan 8.150 nan 0.000 0.442 167 S N -0.295 115.401 115.700 -0.006 0.000 2.507 167 S HA 0.245 4.715 4.470 0.000 0.000 0.235 167 S C 1.738 176.412 174.600 0.124 0.000 0.988 167 S CA 1.037 59.260 58.200 0.038 0.000 0.944 167 S CB -0.257 62.962 63.200 0.032 0.000 0.762 167 S HN 0.778 nan 8.310 nan 0.000 0.526 168 A N 2.160 125.048 122.820 0.114 0.000 1.871 168 A HA 0.227 4.548 4.320 0.000 0.000 0.211 168 A C 2.388 180.133 177.584 0.270 0.000 1.207 168 A CA 1.016 53.211 52.037 0.264 0.000 0.620 168 A CB -1.112 17.949 19.000 0.102 0.000 0.860 168 A HN 0.967 nan 8.150 nan 0.000 0.450 169 V N -1.470 118.489 119.914 0.075 0.000 2.867 169 V HA 0.002 4.122 4.120 0.000 0.000 0.260 169 V C 2.144 178.233 176.094 -0.009 0.000 1.099 169 V CA 1.833 64.139 62.300 0.010 0.000 1.122 169 V CB -1.617 30.166 31.823 -0.066 0.000 0.708 169 V HN 0.388 nan 8.190 nan 0.000 0.490 170 G N 0.855 109.655 108.800 -0.001 0.000 2.402 170 G HA2 -0.128 3.832 3.960 0.000 0.000 0.216 170 G HA3 -0.128 3.832 3.960 0.000 0.000 0.216 170 G C 1.055 175.904 174.900 -0.084 0.000 1.162 170 G CA 0.633 45.712 45.100 -0.035 0.000 0.777 170 G HN 0.585 nan 8.290 nan 0.000 0.539 171 N N 0.363 118.980 118.700 -0.139 0.000 2.318 171 N HA 0.132 4.872 4.740 0.000 0.000 0.283 171 N C 0.822 176.114 175.510 -0.363 0.000 1.306 171 N CA 0.772 53.611 53.050 -0.351 0.000 0.941 171 N CB 0.024 38.054 38.487 -0.763 0.000 1.059 171 N HN 0.194 nan 8.380 nan 0.000 0.496 172 S N -0.273 115.100 115.700 -0.544 0.000 2.457 172 S HA 0.387 4.857 4.470 0.000 0.000 0.237 172 S C -0.320 174.111 174.600 -0.280 0.000 1.213 172 S CA -0.731 57.281 58.200 -0.314 0.000 1.218 172 S CB -0.785 62.285 63.200 -0.216 0.000 0.922 172 S HN 0.217 nan 8.310 nan 0.000 0.488 173 F N 0.879 120.818 119.950 -0.019 0.000 2.284 173 F HA 0.455 4.982 4.527 0.000 0.000 0.297 173 F C 1.002 176.794 175.800 -0.014 0.000 1.215 173 F CA -1.594 56.396 58.000 -0.016 0.000 1.120 173 F CB 0.039 39.035 39.000 -0.006 0.000 1.426 173 F HN -0.014 nan 8.300 nan 0.000 0.514 174 V N 2.239 122.286 119.914 0.222 0.000 2.872 174 V HA 0.206 4.326 4.120 0.000 0.000 0.307 174 V C 0.380 176.505 176.094 0.051 0.000 1.072 174 V CA -0.434 61.904 62.300 0.062 0.000 1.148 174 V CB 0.522 32.339 31.823 -0.010 0.000 0.954 174 V HN 0.620 nan 8.190 nan 0.000 0.490 175 V N 1.738 121.624 119.914 -0.047 0.000 3.602 175 V HA 0.664 4.785 4.120 0.000 0.000 0.285 175 V C 0.270 176.329 176.094 -0.059 0.000 1.187 175 V CA -0.738 61.542 62.300 -0.033 0.000 0.940 175 V CB 0.842 32.643 31.823 -0.037 0.000 1.250 175 V HN 0.736 nan 8.190 nan 0.000 0.455 176 E N -0.316 119.862 120.200 -0.036 0.000 3.196 176 E HA 0.480 4.830 4.350 0.000 0.000 0.268 176 E C 0.304 176.826 176.600 -0.129 0.000 1.430 176 E CA 0.344 56.732 56.400 -0.019 0.000 1.176 176 E CB 0.512 30.221 29.700 0.015 0.000 1.228 176 E HN 0.847 nan 8.360 nan 0.000 0.730 177 E N -1.694 118.435 120.200 -0.118 0.000 4.347 177 E HA 0.334 4.684 4.350 0.000 0.000 0.170 177 E C -1.091 175.493 176.600 -0.028 0.000 1.224 177 E CA -0.279 55.992 56.400 -0.215 0.000 0.735 177 E CB 0.548 29.933 29.700 -0.525 0.000 2.611 177 E HN 0.243 nan 8.360 nan 0.000 0.520 178 F N -1.615 118.434 119.950 0.165 0.000 2.745 178 F HA 0.748 5.275 4.527 0.000 0.000 0.316 178 F C 0.075 175.989 175.800 0.190 0.000 1.155 178 F CA -0.425 57.707 58.000 0.220 0.000 0.937 178 F CB 0.874 40.137 39.000 0.439 0.000 1.361 178 F HN 0.267 nan 8.300 nan 0.000 0.472 179 A N -0.632 122.528 122.820 0.567 0.000 2.123 179 A HA 0.129 4.449 4.320 0.000 0.000 0.214 179 A C 1.322 179.175 177.584 0.449 0.000 1.152 179 A CA 0.605 52.874 52.037 0.387 0.000 0.728 179 A CB -0.689 18.469 19.000 0.263 0.000 0.814 179 A HN 0.650 nan 8.150 nan 0.000 0.464 180 E N 0.309 120.831 120.200 0.537 0.000 2.526 180 E HA -0.114 4.236 4.350 0.000 0.000 0.198 180 E C 0.998 177.896 176.600 0.497 0.000 1.091 180 E CA 0.404 56.965 56.400 0.267 0.000 0.880 180 E CB -0.338 29.191 29.700 -0.285 0.000 0.873 180 E HN 0.713 nan 8.360 nan 0.000 0.527 181 N N -0.100 119.015 118.700 0.691 0.000 2.446 181 N HA -0.106 4.634 4.740 0.000 0.000 0.179 181 N C 1.155 176.870 175.510 0.343 0.000 1.054 181 N CA 0.200 53.536 53.050 0.476 0.000 0.905 181 N CB -0.116 38.497 38.487 0.211 0.000 0.973 181 N HN 0.041 nan 8.380 nan 0.000 0.448 182 F N 1.197 121.250 119.950 0.172 0.000 2.456 182 F HA 0.196 4.723 4.527 0.000 0.000 0.298 182 F C 2.034 177.888 175.800 0.091 0.000 1.104 182 F CA 0.690 58.753 58.000 0.104 0.000 1.435 182 F CB -0.168 38.880 39.000 0.079 0.000 1.078 182 F HN 0.144 nan 8.300 nan 0.000 0.546 183 E N 1.073 121.298 120.200 0.042 0.000 2.007 183 E HA -0.181 4.169 4.350 0.000 0.000 0.194 183 E C 0.445 176.985 176.600 -0.100 0.000 0.999 183 E CA 0.641 56.998 56.400 -0.072 0.000 0.811 183 E CB -0.240 29.470 29.700 0.017 0.000 0.762 183 E HN 0.224 nan 8.360 nan 0.000 0.450 184 K N 2.418 122.818 120.400 -0.000 0.000 2.366 184 K HA -0.056 4.264 4.320 0.000 0.000 0.272 184 K C -1.776 174.804 176.600 -0.033 0.000 1.151 184 K CA -0.302 55.991 56.287 0.010 0.000 1.173 184 K CB 0.508 33.060 32.500 0.087 0.000 0.853 184 K HN 0.335 nan 8.250 nan 0.000 0.473 185 P HA -0.070 nan 4.420 nan 0.000 0.240 185 P C 0.056 177.334 177.300 -0.036 0.000 1.190 185 P CA 0.741 63.794 63.100 -0.078 0.000 0.781 185 P CB 0.486 32.133 31.700 -0.087 0.000 0.931 186 K N -0.729 119.665 120.400 -0.009 0.000 2.148 186 K HA 0.302 4.622 4.320 0.000 0.000 0.239 186 K C 0.989 177.607 176.600 0.030 0.000 1.018 186 K CA -0.195 56.094 56.287 0.003 0.000 0.923 186 K CB 1.031 33.535 32.500 0.006 0.000 1.117 186 K HN -0.333 nan 8.250 nan 0.000 0.477 187 T N -0.806 113.763 114.554 0.024 0.000 3.018 187 T HA 0.043 4.394 4.350 0.000 0.000 0.246 187 T C 1.455 176.207 174.700 0.086 0.000 1.026 187 T CA 0.612 62.736 62.100 0.039 0.000 1.081 187 T CB -0.004 68.845 68.868 -0.031 0.000 0.970 187 T HN 0.633 nan 8.240 nan 0.000 0.475 188 K N 1.064 121.495 120.400 0.051 0.000 2.160 188 K HA -0.191 4.130 4.320 0.000 0.000 0.206 188 K C 1.539 178.181 176.600 0.071 0.000 1.047 188 K CA 2.243 58.560 56.287 0.050 0.000 0.930 188 K CB -0.212 32.302 32.500 0.023 0.000 0.720 188 K HN 0.578 nan 8.250 nan 0.000 0.450 189 D N -0.878 119.570 120.400 0.080 0.000 2.310 189 D HA -0.174 4.466 4.640 0.000 0.000 0.212 189 D C 1.597 177.956 176.300 0.099 0.000 0.965 189 D CA 0.606 54.648 54.000 0.069 0.000 0.879 189 D CB -0.211 40.630 40.800 0.068 0.000 0.921 189 D HN 0.263 nan 8.370 nan 0.000 0.510 190 F N 0.660 120.617 119.950 0.012 0.000 2.220 190 F HA 0.153 4.680 4.527 0.000 0.000 0.290 190 F C 1.756 177.562 175.800 0.008 0.000 1.080 190 F CA 0.286 58.307 58.000 0.035 0.000 1.318 190 F CB -0.067 38.950 39.000 0.027 0.000 1.063 190 F HN -0.171 nan 8.300 nan 0.000 0.498 191 I N 1.054 121.808 120.570 0.306 0.000 2.264 191 I HA -0.268 3.903 4.170 0.000 0.000 0.248 191 I C 2.582 178.727 176.117 0.047 0.000 1.111 191 I CA 1.614 63.019 61.300 0.176 0.000 1.382 191 I CB -1.324 36.731 38.000 0.093 0.000 1.060 191 I HN 0.202 nan 8.210 nan 0.000 0.418 192 A N -0.151 122.666 122.820 -0.005 0.000 2.014 192 A HA 0.109 4.429 4.320 0.000 0.000 0.218 192 A C 2.474 179.936 177.584 -0.204 0.000 1.163 192 A CA 1.345 53.336 52.037 -0.077 0.000 0.652 192 A CB -0.748 18.216 19.000 -0.060 0.000 0.808 192 A HN 0.378 nan 8.150 nan 0.000 0.449 193 A N 0.688 123.333 122.820 -0.291 0.000 1.874 193 A HA -0.022 4.299 4.320 0.000 0.000 0.214 193 A C 2.199 179.237 177.584 -0.910 0.000 1.189 193 A CA 1.505 53.135 52.037 -0.678 0.000 0.615 193 A CB -0.648 17.973 19.000 -0.632 0.000 0.830 193 A HN 0.736 nan 8.150 nan 0.000 0.443 194 M N -1.050 118.356 119.600 -0.323 0.000 2.630 194 M HA 0.009 4.489 4.480 0.000 0.000 0.254 194 M C 1.687 178.021 176.300 0.057 0.000 1.092 194 M CA 1.853 57.233 55.300 0.133 0.000 1.087 194 M CB -0.393 32.397 32.600 0.315 0.000 1.453 194 M HN 0.486 nan 8.290 nan 0.000 0.509 195 Q N 0.664 120.403 119.800 -0.101 0.000 2.432 195 Q HA 0.003 4.343 4.340 0.000 0.000 0.205 195 Q C 1.664 177.601 176.000 -0.105 0.000 0.945 195 Q CA 0.493 56.262 55.803 -0.057 0.000 0.924 195 Q CB 0.351 29.050 28.738 -0.064 0.000 1.016 195 Q HN 0.514 nan 8.270 nan 0.000 0.503 196 R N -0.566 119.773 120.500 -0.269 0.000 2.103 196 R HA 0.002 4.342 4.340 0.000 0.000 0.212 196 R C 1.788 178.004 176.300 -0.140 0.000 1.107 196 R CA 0.622 56.554 56.100 -0.279 0.000 1.025 196 R CB -0.589 29.417 30.300 -0.489 0.000 0.929 196 R HN 0.380 nan 8.270 nan 0.000 0.456 197 W N 1.316 122.627 121.300 0.018 0.000 2.392 197 W HA 0.126 4.786 4.660 0.000 0.000 0.279 197 W C 0.848 177.399 176.519 0.054 0.000 1.225 197 W CA 1.435 58.800 57.345 0.033 0.000 1.233 197 W CB -0.548 28.931 29.460 0.031 0.000 1.122 197 W HN 0.250 nan 8.180 nan 0.000 0.561 198 G N -1.014 107.938 108.800 0.253 0.000 2.462 198 G HA2 0.048 4.008 3.960 0.000 0.000 0.685 198 G HA3 0.048 4.008 3.960 0.000 0.000 0.685 198 G C -0.911 174.128 174.900 0.232 0.000 1.295 198 G CA -0.898 44.315 45.100 0.190 0.000 0.941 198 G HN 0.157 nan 8.290 nan 0.000 0.554 199 L N -0.835 120.497 121.223 0.181 0.000 3.546 199 L HA -0.152 4.188 4.340 0.000 0.000 0.668 199 L C 0.884 177.930 176.870 0.294 0.000 1.139 199 L CA 1.558 56.525 54.840 0.211 0.000 1.122 199 L CB -1.508 40.665 42.059 0.191 0.000 1.545 199 L HN 0.811 nan 8.230 nan 0.000 0.851 200 D N 0.754 121.274 120.400 0.200 0.000 2.290 200 D HA 0.064 4.705 4.640 0.000 0.000 0.224 200 D C -0.339 176.060 176.300 0.165 0.000 0.967 200 D CA 0.937 55.041 54.000 0.173 0.000 0.893 200 D CB -0.407 40.456 40.800 0.104 0.000 1.037 200 D HN 0.394 nan 8.370 nan 0.000 0.477 201 P HA 0.194 nan 4.420 nan 0.000 0.236 201 P C -0.761 176.635 177.300 0.159 0.000 1.172 201 P CA 0.774 63.943 63.100 0.115 0.000 0.759 201 P CB 0.023 31.774 31.700 0.085 0.000 0.843 202 A N 0.251 123.229 122.820 0.263 0.000 1.758 202 A HA -0.179 4.141 4.320 0.000 0.000 0.226 202 A C 1.558 179.260 177.584 0.197 0.000 1.327 202 A CA 0.242 52.522 52.037 0.405 0.000 0.681 202 A CB -1.468 17.787 19.000 0.424 0.000 1.173 202 A HN 0.182 nan 8.150 nan 0.000 0.234 203 E N 0.837 121.096 120.200 0.098 0.000 2.147 203 E HA -0.179 4.171 4.350 0.000 0.000 0.199 203 E C 1.048 177.663 176.600 0.024 0.000 1.005 203 E CA 2.015 58.434 56.400 0.033 0.000 0.810 203 E CB 0.063 29.753 29.700 -0.017 0.000 0.736 203 E HN 0.890 nan 8.360 nan 0.000 0.460 204 K N -2.260 118.149 120.400 0.015 0.000 2.013 204 K HA 0.111 4.431 4.320 0.000 0.000 0.256 204 K C 0.060 176.690 176.600 0.050 0.000 0.608 204 K CA 0.244 56.543 56.287 0.021 0.000 0.474 204 K CB 0.097 32.586 32.500 -0.019 0.000 1.490 204 K HN -0.152 nan 8.250 nan 0.000 0.446 205 S N 0.730 116.439 115.700 0.015 0.000 2.671 205 S HA 0.213 4.683 4.470 0.000 0.000 0.220 205 S C -0.204 174.390 174.600 -0.010 0.000 0.951 205 S CA -0.179 58.049 58.200 0.048 0.000 0.932 205 S CB -0.320 62.885 63.200 0.008 0.000 0.777 205 S HN 0.251 nan 8.310 nan 0.000 0.508 206 L N 2.724 123.850 121.223 -0.161 0.000 2.415 206 L HA 0.355 4.696 4.340 0.000 0.000 0.269 206 L C -0.791 175.750 176.870 -0.548 0.000 1.244 206 L CA 0.649 55.304 54.840 -0.309 0.000 1.113 206 L CB -0.868 40.986 42.059 -0.341 0.000 1.352 206 L HN 0.239 nan 8.230 nan 0.000 0.433 207 F N 1.528 121.481 119.950 0.006 0.000 2.526 207 F HA 0.147 4.675 4.527 0.000 0.000 0.379 207 F C 0.019 175.830 175.800 0.019 0.000 1.506 207 F CA -0.972 57.040 58.000 0.020 0.000 1.076 207 F CB 0.178 39.190 39.000 0.021 0.000 1.746 207 F HN 0.074 nan 8.300 nan 0.000 0.520 208 F N 3.377 123.315 119.950 -0.020 0.000 2.613 208 F HA 0.283 4.810 4.527 0.000 0.000 0.341 208 F C -0.100 175.616 175.800 -0.140 0.000 1.288 208 F CA -0.397 57.544 58.000 -0.099 0.000 1.103 208 F CB -0.078 38.828 39.000 -0.158 0.000 1.423 208 F HN 0.121 nan 8.300 nan 0.000 0.651 209 L N 7.593 128.576 121.223 -0.400 0.000 2.326 209 L HA 0.380 4.720 4.340 0.000 0.000 0.278 209 L C -0.040 176.394 176.870 -0.727 0.000 1.092 209 L CA -0.344 54.231 54.840 -0.443 0.000 0.810 209 L CB 1.075 43.029 42.059 -0.175 0.000 1.153 209 L HN 0.791 nan 8.230 nan 0.000 0.439 210 M N 4.085 123.244 119.600 -0.734 0.000 4.568 210 M HA 0.138 4.618 4.480 0.000 0.000 0.533 210 M C -0.579 175.456 176.300 -0.440 0.000 2.143 210 M CA -0.227 54.667 55.300 -0.677 0.000 0.483 210 M CB 0.186 32.189 32.600 -0.996 0.000 1.438 210 M HN 0.622 nan 8.290 nan 0.000 0.591 211 D N 0.759 120.996 120.400 -0.273 0.000 2.149 211 D HA 0.104 4.744 4.640 0.000 0.000 0.206 211 D C 0.892 177.136 176.300 -0.094 0.000 0.967 211 D CA 0.944 54.855 54.000 -0.149 0.000 0.848 211 D CB 0.370 41.115 40.800 -0.092 0.000 0.998 211 D HN 0.419 nan 8.370 nan 0.000 0.474 212 L N 0.397 121.572 121.223 -0.080 0.000 2.470 212 L HA 0.101 4.441 4.340 0.000 0.000 0.243 212 L C 1.447 178.190 176.870 -0.212 0.000 1.227 212 L CA -0.330 54.453 54.840 -0.096 0.000 0.824 212 L CB 0.842 42.893 42.059 -0.013 0.000 1.175 212 L HN -0.165 nan 8.230 nan 0.000 0.503 213 V N -1.794 117.933 119.914 -0.311 0.000 3.629 213 V HA -0.017 4.104 4.120 0.000 0.000 0.194 213 V C 1.734 177.629 176.094 -0.332 0.000 1.343 213 V CA 0.317 62.384 62.300 -0.389 0.000 1.292 213 V CB -0.173 31.310 31.823 -0.566 0.000 1.287 213 V HN 0.881 nan 8.190 nan 0.000 0.554 214 E N 1.710 121.687 120.200 -0.372 0.000 2.015 214 E HA -0.084 4.267 4.350 0.000 0.000 0.191 214 E C 0.474 176.963 176.600 -0.185 0.000 0.991 214 E CA 1.359 57.598 56.400 -0.268 0.000 0.802 214 E CB -0.425 29.092 29.700 -0.305 0.000 0.759 214 E HN 0.580 nan 8.360 nan 0.000 0.447 215 N N -0.020 118.550 118.700 -0.217 0.000 2.879 215 N HA 0.395 5.135 4.740 0.000 0.000 0.329 215 N C -0.628 174.910 175.510 0.046 0.000 1.337 215 N CA -0.641 52.415 53.050 0.009 0.000 0.844 215 N CB 1.555 40.187 38.487 0.242 0.000 1.236 215 N HN -0.071 nan 8.380 nan 0.000 0.601 216 V N 0.642 120.620 119.914 0.105 0.000 2.667 216 V HA 0.194 4.314 4.120 0.000 0.000 0.308 216 V C -0.026 176.129 176.094 0.102 0.000 1.048 216 V CA -0.653 61.687 62.300 0.067 0.000 0.928 216 V CB 1.663 33.501 31.823 0.026 0.000 1.004 216 V HN 0.573 nan 8.190 nan 0.000 0.444 217 E N 2.521 122.756 120.200 0.059 0.000 1.865 217 E HA 0.166 4.517 4.350 0.000 0.000 0.269 217 E C 0.839 177.430 176.600 -0.016 0.000 1.177 217 E CA 0.230 56.656 56.400 0.042 0.000 0.932 217 E CB 0.280 29.997 29.700 0.028 0.000 1.066 217 E HN 0.501 nan 8.360 nan 0.000 0.405 218 K N 1.442 121.837 120.400 -0.009 0.000 2.519 218 K HA -0.043 4.277 4.320 0.000 0.000 0.196 218 K C 0.936 177.504 176.600 -0.053 0.000 1.041 218 K CA 0.931 57.201 56.287 -0.029 0.000 0.954 218 K CB 0.270 32.759 32.500 -0.019 0.000 0.774 218 K HN 0.262 nan 8.250 nan 0.000 0.480 219 S N -0.378 115.286 115.700 -0.061 0.000 2.492 219 S HA 0.026 4.497 4.470 0.000 0.000 0.218 219 S C 1.712 176.203 174.600 -0.183 0.000 1.016 219 S CA 0.386 58.536 58.200 -0.084 0.000 0.916 219 S CB 0.774 63.953 63.200 -0.036 0.000 0.791 219 S HN 0.505 nan 8.310 nan 0.000 0.513 220 G N 1.990 110.657 108.800 -0.222 0.000 3.042 220 G HA2 -0.000 3.960 3.960 0.000 0.000 0.212 220 G HA3 -0.000 3.960 3.960 0.000 0.000 0.212 220 G C 1.240 175.958 174.900 -0.303 0.000 1.166 220 G CA -0.286 44.562 45.100 -0.419 0.000 0.767 220 G HN 0.542 nan 8.290 nan 0.000 0.546 221 R N -0.101 120.289 120.500 -0.183 0.000 2.223 221 R HA 0.157 4.498 4.340 0.000 0.000 0.198 221 R C 1.808 178.037 176.300 -0.117 0.000 0.984 221 R CA 0.402 56.425 56.100 -0.128 0.000 1.018 221 R CB -0.551 29.702 30.300 -0.078 0.000 0.945 221 R HN 0.159 nan 8.270 nan 0.000 0.479 222 N N 2.328 120.951 118.700 -0.128 0.000 2.084 222 N HA -0.147 4.593 4.740 0.000 0.000 0.190 222 N C 0.867 176.309 175.510 -0.113 0.000 1.030 222 N CA 0.727 53.715 53.050 -0.103 0.000 0.849 222 N CB -0.110 38.320 38.487 -0.096 0.000 1.012 222 N HN 0.303 nan 8.380 nan 0.000 0.423 223 I N 2.161 122.629 120.570 -0.170 0.000 2.993 223 I HA -0.208 3.962 4.170 0.000 0.000 0.301 223 I C 1.889 177.935 176.117 -0.118 0.000 1.229 223 I CA -0.112 61.084 61.300 -0.173 0.000 1.435 223 I CB 0.691 38.515 38.000 -0.295 0.000 1.328 223 I HN 0.317 nan 8.210 nan 0.000 0.584 224 R N 3.845 124.299 120.500 -0.078 0.000 2.088 224 R HA -0.109 4.232 4.340 0.000 0.000 0.232 224 R C 0.559 176.851 176.300 -0.012 0.000 1.136 224 R CA 1.677 57.757 56.100 -0.033 0.000 0.926 224 R CB -1.289 29.006 30.300 -0.008 0.000 0.837 224 R HN 0.739 nan 8.270 nan 0.000 0.429 225 T N -0.283 114.280 114.554 0.014 0.000 2.832 225 T HA 0.629 4.979 4.350 0.000 0.000 0.313 225 T C -0.375 174.390 174.700 0.107 0.000 1.035 225 T CA -0.763 61.396 62.100 0.099 0.000 0.950 225 T CB 0.740 69.741 68.868 0.221 0.000 0.984 225 T HN 0.349 nan 8.240 nan 0.000 0.486 226 L N 1.360 122.617 121.223 0.055 0.000 3.355 226 L HA 0.421 4.761 4.340 0.000 0.000 0.251 226 L C -1.833 175.032 176.870 -0.008 0.000 0.980 226 L CA -0.710 54.151 54.840 0.034 0.000 1.051 226 L CB 1.568 43.533 42.059 -0.156 0.000 1.710 226 L HN 0.706 nan 8.230 nan 0.000 0.469 227 K N 4.914 125.322 120.400 0.013 0.000 2.345 227 K HA 0.467 4.787 4.320 0.000 0.000 0.255 227 K C -1.536 175.006 176.600 -0.097 0.000 0.934 227 K CA -0.777 55.510 56.287 -0.000 0.000 0.801 227 K CB 1.720 34.278 32.500 0.098 0.000 1.137 227 K HN 0.542 nan 8.250 nan 0.000 0.424 228 L N 7.511 128.677 121.223 -0.095 0.000 2.352 228 L HA 0.313 4.653 4.340 0.000 0.000 0.272 228 L C -1.065 175.735 176.870 -0.118 0.000 1.109 228 L CA -0.374 54.382 54.840 -0.140 0.000 0.952 228 L CB 0.183 42.183 42.059 -0.098 0.000 1.314 228 L HN 0.730 nan 8.230 nan 0.000 0.427 229 L N 3.525 124.631 121.223 -0.196 0.000 2.334 229 L HA 0.410 4.750 4.340 0.000 0.000 0.277 229 L C 0.181 176.972 176.870 -0.132 0.000 1.075 229 L CA -0.255 54.527 54.840 -0.097 0.000 0.804 229 L CB 1.517 43.588 42.059 0.019 0.000 1.174 229 L HN 0.460 nan 8.230 nan 0.000 0.438 230 T N 5.834 120.356 114.554 -0.053 0.000 2.814 230 T HA 0.212 4.562 4.350 0.000 0.000 0.297 230 T C -2.279 172.393 174.700 -0.046 0.000 0.956 230 T CA -0.713 61.344 62.100 -0.071 0.000 1.123 230 T CB 0.560 69.403 68.868 -0.042 0.000 0.902 230 T HN 0.497 nan 8.240 nan 0.000 0.528 231 P HA 0.111 nan 4.420 nan 0.000 0.245 231 P C 0.074 177.396 177.300 0.036 0.000 1.670 231 P CA 0.274 63.360 63.100 -0.023 0.000 1.146 231 P CB 0.215 31.847 31.700 -0.112 0.000 1.954 232 R N -0.205 120.344 120.500 0.082 0.000 5.225 232 R HA 0.133 4.474 4.340 0.000 0.000 0.088 232 R C 0.418 176.764 176.300 0.076 0.000 0.705 232 R CA -0.192 55.949 56.100 0.068 0.000 1.064 232 R CB -0.288 30.040 30.300 0.046 0.000 1.417 232 R HN 0.019 nan 8.270 nan 0.000 0.390 233 S N 2.550 118.318 115.700 0.113 0.000 3.548 233 S HA 0.273 4.743 4.470 0.000 0.000 0.195 233 S C -0.217 174.522 174.600 0.231 0.000 1.432 233 S CA -0.302 57.995 58.200 0.161 0.000 1.087 233 S CB -0.033 63.257 63.200 0.151 0.000 1.337 233 S HN 0.159 nan 8.310 nan 0.000 0.505 234 L N 4.294 125.704 121.223 0.311 0.000 2.454 234 L HA 0.205 4.546 4.340 0.000 0.000 0.284 234 L C 0.212 177.206 176.870 0.206 0.000 1.139 234 L CA -0.618 54.412 54.840 0.317 0.000 0.911 234 L CB -0.196 42.114 42.059 0.418 0.000 1.262 234 L HN 0.449 nan 8.230 nan 0.000 0.453 235 N N 3.454 122.204 118.700 0.084 0.000 2.354 235 N HA -0.032 4.708 4.740 0.000 0.000 0.246 235 N C 0.754 176.196 175.510 -0.113 0.000 1.285 235 N CA -0.672 52.319 53.050 -0.098 0.000 0.925 235 N CB 0.596 38.822 38.487 -0.435 0.000 1.174 235 N HN 0.461 nan 8.380 nan 0.000 0.478 236 L N -0.340 120.811 121.223 -0.119 0.000 2.291 236 L HA 0.021 4.361 4.340 0.000 0.000 0.214 236 L C 1.262 178.076 176.870 -0.093 0.000 1.120 236 L CA 1.191 55.976 54.840 -0.092 0.000 0.799 236 L CB -1.029 41.017 42.059 -0.022 0.000 0.925 236 L HN 0.671 nan 8.230 nan 0.000 0.446 237 F N 2.197 122.010 119.950 -0.228 0.000 1.990 237 F HA -0.284 4.243 4.527 0.000 0.000 0.294 237 F C 2.198 177.863 175.800 -0.225 0.000 1.177 237 F CA 2.350 60.235 58.000 -0.192 0.000 1.167 237 F CB -0.724 38.180 39.000 -0.160 0.000 0.971 237 F HN 0.393 nan 8.300 nan 0.000 0.483 238 D N 0.310 120.417 120.400 -0.489 0.000 2.123 238 D HA -0.217 4.423 4.640 0.000 0.000 0.196 238 D C 2.238 177.994 176.300 -0.906 0.000 0.992 238 D CA 1.564 55.175 54.000 -0.647 0.000 0.833 238 D CB -1.337 39.340 40.800 -0.205 0.000 0.954 238 D HN 0.292 nan 8.370 nan 0.000 0.455 239 V N -0.289 119.010 119.914 -1.026 0.000 2.282 239 V HA -0.215 3.905 4.120 0.000 0.000 0.249 239 V C 1.973 177.673 176.094 -0.656 0.000 1.057 239 V CA 1.639 63.243 62.300 -1.160 0.000 1.032 239 V CB -0.361 31.084 31.823 -0.630 0.000 0.645 239 V HN 0.215 nan 8.190 nan 0.000 0.447 240 L N 0.915 121.861 121.223 -0.462 0.000 2.509 240 L HA 0.109 4.450 4.340 0.000 0.000 0.222 240 L C 2.183 178.840 176.870 -0.356 0.000 1.123 240 L CA 1.329 55.967 54.840 -0.336 0.000 0.856 240 L CB -1.208 40.721 42.059 -0.217 0.000 0.985 240 L HN 0.430 nan 8.230 nan 0.000 0.456 241 N N 0.911 119.325 118.700 -0.477 0.000 2.223 241 N HA -0.072 4.668 4.740 0.000 0.000 0.185 241 N C 0.431 175.752 175.510 -0.314 0.000 1.016 241 N CA 1.065 53.834 53.050 -0.468 0.000 0.863 241 N CB 0.350 38.416 38.487 -0.701 0.000 0.983 241 N HN 0.240 nan 8.380 nan 0.000 0.429 242 A N 0.422 123.056 122.820 -0.311 0.000 2.410 242 A HA 0.352 4.672 4.320 0.000 0.000 0.289 242 A C 0.654 178.043 177.584 -0.325 0.000 1.200 242 A CA -0.644 51.254 52.037 -0.231 0.000 0.751 242 A CB 0.797 19.738 19.000 -0.099 0.000 1.161 242 A HN 0.230 nan 8.150 nan 0.000 0.459 243 E N 1.315 121.286 120.200 -0.382 0.000 2.114 243 E HA -0.172 4.178 4.350 0.000 0.000 0.199 243 E C 0.240 176.221 176.600 -1.032 0.000 1.008 243 E CA 1.032 57.009 56.400 -0.706 0.000 0.810 243 E CB -0.008 29.432 29.700 -0.432 0.000 0.739 243 E HN 0.445 nan 8.360 nan 0.000 0.456 244 K N 1.215 121.309 120.400 -0.510 0.000 2.276 244 K HA 0.288 4.608 4.320 0.000 0.000 0.283 244 K C 0.056 176.583 176.600 -0.123 0.000 1.044 244 K CA -0.063 56.050 56.287 -0.291 0.000 0.944 244 K CB 0.779 33.120 32.500 -0.264 0.000 1.012 244 K HN 0.146 nan 8.250 nan 0.000 0.472 245 L N -0.330 120.901 121.223 0.013 0.000 2.493 245 L HA 0.586 4.926 4.340 0.000 0.000 0.265 245 L C -0.755 176.211 176.870 0.159 0.000 0.954 245 L CA -1.189 53.746 54.840 0.160 0.000 0.844 245 L CB 1.888 44.209 42.059 0.437 0.000 1.302 245 L HN 0.182 nan 8.230 nan 0.000 0.405 246 V N 3.529 123.402 119.914 -0.068 0.000 2.513 246 V HA 0.696 4.816 4.120 0.000 0.000 0.299 246 V C -0.938 175.001 176.094 -0.258 0.000 1.035 246 V CA -0.086 62.156 62.300 -0.096 0.000 0.889 246 V CB 1.815 33.481 31.823 -0.261 0.000 0.988 246 V HN 0.733 nan 8.190 nan 0.000 0.440 247 F N 2.715 122.560 119.950 -0.176 0.000 2.900 247 F HA 0.877 5.404 4.527 0.000 0.000 0.375 247 F C 0.735 176.447 175.800 -0.147 0.000 1.258 247 F CA 0.174 58.093 58.000 -0.136 0.000 1.094 247 F CB 1.672 40.632 39.000 -0.067 0.000 1.505 247 F HN 0.668 nan 8.300 nan 0.000 0.510 248 T N -3.073 111.574 114.554 0.155 0.000 2.618 248 T HA 0.342 4.693 4.350 0.000 0.000 0.293 248 T C 0.081 174.839 174.700 0.097 0.000 1.093 248 T CA -0.423 61.716 62.100 0.065 0.000 1.061 248 T CB 1.621 70.516 68.868 0.044 0.000 1.498 248 T HN 0.391 nan 8.240 nan 0.000 0.494 249 E N -0.127 120.132 120.200 0.098 0.000 2.385 249 E HA 0.272 4.622 4.350 0.000 0.000 0.194 249 E C 1.750 178.425 176.600 0.124 0.000 1.013 249 E CA 1.380 57.834 56.400 0.089 0.000 0.866 249 E CB -0.706 29.035 29.700 0.069 0.000 0.832 249 E HN 0.769 nan 8.360 nan 0.000 0.500 250 G N -0.560 108.327 108.800 0.144 0.000 2.556 250 G HA2 -0.150 3.810 3.960 0.000 0.000 0.209 250 G HA3 -0.150 3.810 3.960 0.000 0.000 0.209 250 G C 1.666 176.716 174.900 0.248 0.000 1.159 250 G CA 0.776 45.994 45.100 0.197 0.000 0.828 250 G HN 0.403 nan 8.290 nan 0.000 0.553 251 T N -0.013 114.616 114.554 0.125 0.000 2.759 251 T HA -0.112 4.238 4.350 0.000 0.000 0.269 251 T C 2.372 177.232 174.700 0.267 0.000 1.042 251 T CA 1.214 63.385 62.100 0.118 0.000 1.140 251 T CB -0.299 68.620 68.868 0.085 0.000 0.864 251 T HN 0.198 nan 8.240 nan 0.000 0.455 252 I N 0.595 121.306 120.570 0.235 0.000 2.423 252 I HA -0.206 3.964 4.170 0.000 0.000 0.254 252 I C 2.618 178.842 176.117 0.178 0.000 1.151 252 I CA 1.666 63.069 61.300 0.172 0.000 1.421 252 I CB -0.232 37.813 38.000 0.075 0.000 1.079 252 I HN 0.278 nan 8.210 nan 0.000 0.431 253 Q N 0.434 120.366 119.800 0.220 0.000 2.049 253 Q HA -0.213 4.127 4.340 0.000 0.000 0.198 253 Q C 1.861 177.953 176.000 0.153 0.000 0.971 253 Q CA 2.023 57.922 55.803 0.159 0.000 0.833 253 Q CB -0.564 28.250 28.738 0.126 0.000 0.896 253 Q HN 0.588 nan 8.270 nan 0.000 0.434 254 Y N 0.275 120.612 120.300 0.062 0.000 2.333 254 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 254 Y C 1.779 177.713 175.900 0.056 0.000 1.144 254 Y CA 0.891 59.017 58.100 0.044 0.000 1.228 254 Y CB -0.280 38.202 38.460 0.037 0.000 0.985 254 Y HN 0.109 nan 8.280 nan 0.000 0.542 255 L N -0.307 121.092 121.223 0.293 0.000 2.465 255 L HA -0.141 4.200 4.340 0.000 0.000 0.224 255 L C 1.716 178.760 176.870 0.290 0.000 1.145 255 L CA 1.053 56.100 54.840 0.345 0.000 0.834 255 L CB -0.359 41.943 42.059 0.405 0.000 0.944 255 L HN 0.221 nan 8.230 nan 0.000 0.451 256 N N -0.589 118.208 118.700 0.162 0.000 2.325 256 N HA -0.073 4.667 4.740 0.000 0.000 0.182 256 N C 1.743 177.284 175.510 0.051 0.000 1.088 256 N CA 0.350 53.467 53.050 0.111 0.000 0.879 256 N CB 0.320 38.852 38.487 0.077 0.000 0.983 256 N HN 0.274 nan 8.380 nan 0.000 0.471 257 Q N -0.472 119.334 119.800 0.009 0.000 2.096 257 Q HA -0.001 4.339 4.340 0.000 0.000 0.197 257 Q C 1.896 177.866 176.000 -0.050 0.000 0.964 257 Q CA 0.875 56.655 55.803 -0.037 0.000 0.838 257 Q CB 0.112 28.804 28.738 -0.078 0.000 0.906 257 Q HN 0.298 nan 8.270 nan 0.000 0.444 258 R N -0.254 120.179 120.500 -0.111 0.000 2.048 258 R HA -0.050 4.291 4.340 0.000 0.000 0.221 258 R C 1.712 177.931 176.300 -0.135 0.000 1.174 258 R CA 0.683 56.667 56.100 -0.194 0.000 0.971 258 R CB -0.062 29.998 30.300 -0.400 0.000 0.863 258 R HN 0.166 nan 8.270 nan 0.000 0.439 259 Y N 0.326 120.658 120.300 0.052 0.000 2.569 259 Y HA 0.099 4.650 4.550 0.000 0.000 0.293 259 Y C 1.343 177.262 175.900 0.031 0.000 1.144 259 Y CA 0.738 58.864 58.100 0.043 0.000 1.321 259 Y CB -0.522 37.967 38.460 0.048 0.000 0.982 259 Y HN 0.233 nan 8.280 nan 0.000 0.558 260 G N -0.932 107.947 108.800 0.132 0.000 3.008 260 G HA2 0.473 4.434 3.960 0.000 0.000 0.181 260 G HA3 0.473 4.434 3.960 0.000 0.000 0.181 260 G C -0.329 174.599 174.900 0.047 0.000 1.309 260 G CA -0.523 44.629 45.100 0.087 0.000 1.009 260 G HN -0.129 nan 8.290 nan 0.000 0.584 261 V N 0.000 119.934 119.914 0.033 0.000 2.409 261 V HA 0.000 4.120 4.120 0.000 0.000 0.244 261 V CA 0.000 62.311 62.300 0.019 0.000 1.235 261 V CB 0.000 31.832 31.823 0.015 0.000 1.184 261 V HN 0.000 nan 8.190 nan 0.000 0.556