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 3iz6_1_D DATA FIRST_RESID 43 DATA SEQUENCE PLILIIRNRL KYALTYREVI SILMQRHVLV DGKVRTDKTY PAGFMDVISI DATA SEQUENCE PKTGENYRLL YDTKGRFRLQ SVKDEDAKFK LCKVRSVQFG QKGIPYLNTY DATA SEQUENCE DGRTIRYPDP IIKANDTIKI DLETNKIVDF IKFDVGNVVM VTGGRNTGRV DATA SEQUENCE GVIKNREKHK GSFETIHVED ALGHQFATRL GNVFTIGKGN KPWVSLPKGK 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 43 P HA 0.000 nan 4.420 nan 0.000 0.216 43 P C 0.000 177.322 177.300 0.037 0.000 1.155 43 P CA 0.000 63.105 63.100 0.009 0.000 0.800 43 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 44 L N 0.821 122.107 121.223 0.106 0.000 2.043 44 L HA -0.149 4.191 4.340 0.000 0.000 0.212 44 L C 1.829 178.674 176.870 -0.042 0.000 1.075 44 L CA 1.563 56.390 54.840 -0.021 0.000 0.752 44 L CB -0.138 41.780 42.059 -0.235 0.000 0.891 44 L HN 0.563 nan 8.230 nan 0.000 0.432 45 I N -0.430 120.134 120.570 -0.010 0.000 2.179 45 I HA -0.370 3.800 4.170 0.000 0.000 0.242 45 I C 2.366 178.465 176.117 -0.030 0.000 1.088 45 I CA 1.407 62.696 61.300 -0.018 0.000 1.357 45 I CB 0.062 38.058 38.000 -0.007 0.000 1.051 45 I HN 0.260 nan 8.210 nan 0.000 0.409 46 L N 0.267 121.466 121.223 -0.039 0.000 2.046 46 L HA -0.234 4.106 4.340 0.000 0.000 0.208 46 L C 2.418 179.267 176.870 -0.036 0.000 1.077 46 L CA 1.463 56.267 54.840 -0.061 0.000 0.747 46 L CB -0.463 41.563 42.059 -0.056 0.000 0.896 46 L HN 0.257 nan 8.230 nan 0.000 0.432 47 I N -0.502 120.059 120.570 -0.015 0.000 2.500 47 I HA -0.226 3.944 4.170 0.000 0.000 0.252 47 I C 2.323 178.431 176.117 -0.015 0.000 1.142 47 I CA 1.043 62.344 61.300 0.002 0.000 1.451 47 I CB -0.048 37.965 38.000 0.022 0.000 1.093 47 I HN 0.164 nan 8.210 nan 0.000 0.430 48 I N 0.352 120.904 120.570 -0.029 0.000 2.286 48 I HA -0.198 3.972 4.170 0.000 0.000 0.245 48 I C 2.643 178.749 176.117 -0.017 0.000 1.104 48 I CA 1.103 62.378 61.300 -0.041 0.000 1.397 48 I CB -0.461 37.510 38.000 -0.048 0.000 1.072 48 I HN 0.120 nan 8.210 nan 0.000 0.417 49 R N 0.979 121.486 120.500 0.011 0.000 2.091 49 R HA -0.165 4.175 4.340 0.000 0.000 0.238 49 R C 2.156 178.485 176.300 0.048 0.000 1.136 49 R CA 1.490 57.636 56.100 0.077 0.000 0.959 49 R CB -0.364 29.955 30.300 0.032 0.000 0.856 49 R HN 0.397 nan 8.270 nan 0.000 0.437 50 N N 0.474 119.171 118.700 -0.005 0.000 2.149 50 N HA -0.221 4.519 4.740 0.000 0.000 0.188 50 N C 1.691 177.171 175.510 -0.049 0.000 1.019 50 N CA 1.072 54.108 53.050 -0.022 0.000 0.857 50 N CB -0.260 38.224 38.487 -0.005 0.000 0.997 50 N HN 0.267 nan 8.380 nan 0.000 0.426 51 R N 1.156 121.625 120.500 -0.051 0.000 2.115 51 R HA -0.013 4.327 4.340 0.000 0.000 0.230 51 R C 2.076 178.342 176.300 -0.057 0.000 1.111 51 R CA 0.631 56.688 56.100 -0.072 0.000 0.976 51 R CB -0.189 30.021 30.300 -0.150 0.000 0.870 51 R HN 0.211 nan 8.270 nan 0.000 0.445 52 L N 1.157 122.345 121.223 -0.058 0.000 2.083 52 L HA -0.094 4.246 4.340 0.000 0.000 0.209 52 L C 0.986 177.695 176.870 -0.268 0.000 1.083 52 L CA 1.094 55.897 54.840 -0.063 0.000 0.752 52 L CB -0.519 41.525 42.059 -0.024 0.000 0.899 52 L HN 0.022 nan 8.230 nan 0.000 0.433 53 K N 0.812 121.001 120.400 -0.351 0.000 2.210 53 K HA -0.186 4.134 4.320 0.000 0.000 0.202 53 K C -0.229 175.841 176.600 -0.883 0.000 0.990 53 K CA 0.373 56.411 56.287 -0.415 0.000 1.322 53 K CB -0.434 31.897 32.500 -0.281 0.000 0.955 53 K HN 0.267 nan 8.250 nan 0.000 0.258 54 Y N -0.381 119.912 120.300 -0.013 0.000 3.183 54 Y HA 0.415 4.965 4.550 0.000 0.000 0.200 54 Y C 0.447 176.319 175.900 -0.047 0.000 0.912 54 Y CA -0.157 57.929 58.100 -0.024 0.000 1.642 54 Y CB 0.633 39.077 38.460 -0.026 0.000 1.447 54 Y HN 0.321 nan 8.280 nan 0.000 0.421 55 A N -0.129 122.686 122.820 -0.008 0.000 2.586 55 A HA 0.597 4.917 4.320 0.000 0.000 0.296 55 A C -1.756 175.732 177.584 -0.159 0.000 1.040 55 A CA -0.285 51.693 52.037 -0.099 0.000 0.701 55 A CB 0.252 19.228 19.000 -0.041 0.000 1.277 55 A HN 1.040 nan 8.150 nan 0.000 0.413 56 L N -1.316 119.746 121.223 -0.268 0.000 3.146 56 L HA 0.074 4.414 4.340 0.000 0.000 0.581 56 L C -0.129 176.592 176.870 -0.249 0.000 1.325 56 L CA 1.637 56.343 54.840 -0.223 0.000 1.015 56 L CB -2.967 38.971 42.059 -0.201 0.000 1.847 56 L HN 2.314 nan 8.230 nan 0.000 0.806 57 T N -4.384 109.909 114.554 -0.435 0.000 2.564 57 T HA 0.858 5.208 4.350 0.000 0.000 0.265 57 T C 0.670 175.230 174.700 -0.233 0.000 0.908 57 T CA 0.191 62.132 62.100 -0.265 0.000 1.166 57 T CB 1.529 70.310 68.868 -0.145 0.000 1.497 57 T HN 1.016 nan 8.240 nan 0.000 0.484 58 Y N -1.382 118.910 120.300 -0.014 0.000 2.741 58 Y HA -0.249 4.301 4.550 0.000 0.000 0.470 58 Y C 2.117 178.012 175.900 -0.009 0.000 1.297 58 Y CA 0.103 58.195 58.100 -0.013 0.000 2.466 58 Y CB -1.331 37.120 38.460 -0.015 0.000 1.132 58 Y HN 0.364 nan 8.280 nan 0.000 0.573 59 R N 1.283 121.876 120.500 0.155 0.000 2.193 59 R HA -0.038 4.302 4.340 0.000 0.000 0.213 59 R C 1.584 177.914 176.300 0.050 0.000 1.055 59 R CA 1.178 57.325 56.100 0.078 0.000 0.995 59 R CB -0.107 30.226 30.300 0.055 0.000 0.893 59 R HN 0.401 nan 8.270 nan 0.000 0.459 60 E N 0.961 121.185 120.200 0.040 0.000 2.478 60 E HA -0.047 4.303 4.350 0.000 0.000 0.194 60 E C 1.676 178.295 176.600 0.032 0.000 1.045 60 E CA 0.035 56.447 56.400 0.020 0.000 0.868 60 E CB 0.044 29.740 29.700 -0.006 0.000 0.885 60 E HN -0.024 nan 8.360 nan 0.000 0.505 61 V N 0.867 120.816 119.914 0.058 0.000 2.370 61 V HA -0.268 3.852 4.120 0.000 0.000 0.252 61 V C 2.273 178.393 176.094 0.043 0.000 1.068 61 V CA 1.770 64.112 62.300 0.069 0.000 1.061 61 V CB -0.342 31.536 31.823 0.091 0.000 0.656 61 V HN 0.315 nan 8.190 nan 0.000 0.455 62 I N 0.156 120.746 120.570 0.034 0.000 2.353 62 I HA -0.182 3.988 4.170 0.000 0.000 0.248 62 I C 2.645 178.774 176.117 0.020 0.000 1.119 62 I CA 1.665 62.980 61.300 0.024 0.000 1.417 62 I CB -0.130 37.884 38.000 0.022 0.000 1.078 62 I HN 0.603 nan 8.210 nan 0.000 0.421 63 S N 0.734 116.447 115.700 0.022 0.000 2.368 63 S HA -0.167 4.303 4.470 0.000 0.000 0.224 63 S C 2.004 176.625 174.600 0.035 0.000 1.029 63 S CA 1.133 59.347 58.200 0.024 0.000 0.988 63 S CB -0.896 62.317 63.200 0.022 0.000 0.838 63 S HN 0.456 nan 8.310 nan 0.000 0.462 64 I N 1.730 122.322 120.570 0.036 0.000 2.179 64 I HA -0.175 3.995 4.170 0.000 0.000 0.242 64 I C 2.455 178.596 176.117 0.039 0.000 1.088 64 I CA 1.316 62.646 61.300 0.049 0.000 1.357 64 I CB -0.505 37.515 38.000 0.033 0.000 1.051 64 I HN 0.274 nan 8.210 nan 0.000 0.409 65 L N -0.465 120.767 121.223 0.015 0.000 2.046 65 L HA -0.224 4.116 4.340 0.000 0.000 0.208 65 L C 2.630 179.490 176.870 -0.018 0.000 1.077 65 L CA 1.047 55.883 54.840 -0.006 0.000 0.747 65 L CB -0.572 41.481 42.059 -0.009 0.000 0.896 65 L HN 0.275 nan 8.230 nan 0.000 0.432 66 M N -0.537 119.057 119.600 -0.010 0.000 2.279 66 M HA -0.178 4.302 4.480 0.000 0.000 0.264 66 M C 1.880 178.145 176.300 -0.059 0.000 1.062 66 M CA 1.512 56.797 55.300 -0.025 0.000 1.099 66 M CB -0.907 31.688 32.600 -0.008 0.000 1.394 66 M HN 0.364 nan 8.290 nan 0.000 0.426 67 Q N -0.147 119.628 119.800 -0.042 0.000 2.415 67 Q HA 0.093 4.433 4.340 0.000 0.000 0.206 67 Q C 0.072 175.709 176.000 -0.605 0.000 0.946 67 Q CA -0.177 55.561 55.803 -0.109 0.000 0.951 67 Q CB 0.092 28.985 28.738 0.259 0.000 1.026 67 Q HN 0.379 nan 8.270 nan 0.000 0.510 68 R N -0.298 120.046 120.500 -0.259 0.000 3.847 68 R HA -0.207 4.133 4.340 0.000 0.000 0.304 68 R C 0.034 176.164 176.300 -0.283 0.000 1.203 68 R CA 0.717 56.671 56.100 -0.245 0.000 0.835 68 R CB -1.717 28.442 30.300 -0.235 0.000 1.253 68 R HN 0.492 nan 8.270 nan 0.000 0.516 69 H N -0.892 118.165 119.070 -0.021 0.000 2.526 69 H HA 0.205 4.761 4.556 0.000 0.000 0.274 69 H C 0.348 175.659 175.328 -0.029 0.000 0.999 69 H CA 0.395 56.431 56.048 -0.021 0.000 1.157 69 H CB 0.622 30.373 29.762 -0.018 0.000 1.407 69 H HN -0.075 nan 8.280 nan 0.000 0.568 70 V N 2.272 122.204 119.914 0.030 0.000 2.495 70 V HA 0.318 4.438 4.120 0.000 0.000 0.298 70 V C -0.034 176.034 176.094 -0.043 0.000 1.031 70 V CA -0.631 61.661 62.300 -0.013 0.000 0.871 70 V CB 2.696 34.490 31.823 -0.048 0.000 0.988 70 V HN 0.087 nan 8.190 nan 0.000 0.432 71 L N 4.452 125.651 121.223 -0.040 0.000 2.354 71 L HA 0.751 5.091 4.340 0.000 0.000 0.264 71 L C -0.993 175.837 176.870 -0.066 0.000 1.008 71 L CA -0.973 53.840 54.840 -0.045 0.000 0.819 71 L CB 2.475 44.525 42.059 -0.016 0.000 1.339 71 L HN 0.321 nan 8.230 nan 0.000 0.420 72 V N 0.722 120.594 119.914 -0.070 0.000 2.444 72 V HA 0.276 4.396 4.120 0.000 0.000 0.294 72 V C -0.652 175.449 176.094 0.012 0.000 1.022 72 V CA -0.512 61.757 62.300 -0.051 0.000 0.850 72 V CB 1.502 33.255 31.823 -0.118 0.000 0.992 72 V HN 0.834 nan 8.190 nan 0.000 0.426 73 D N 4.235 124.647 120.400 0.020 0.000 2.701 73 D HA -0.189 4.451 4.640 0.000 0.000 0.235 73 D C 1.322 177.626 176.300 0.005 0.000 1.155 73 D CA 1.793 55.805 54.000 0.020 0.000 0.649 73 D CB -1.053 39.767 40.800 0.034 0.000 1.050 73 D HN 1.450 nan 8.370 nan 0.000 0.425 74 G N -0.807 107.992 108.800 -0.002 0.000 2.155 74 G HA2 -0.370 3.590 3.960 0.000 0.000 0.257 74 G HA3 -0.370 3.590 3.960 0.000 0.000 0.257 74 G C 0.289 175.187 174.900 -0.005 0.000 0.983 74 G CA 0.891 45.986 45.100 -0.009 0.000 0.676 74 G HN 0.528 nan 8.290 nan 0.000 0.528 75 K N -0.560 119.841 120.400 0.002 0.000 2.328 75 K HA 0.619 4.939 4.320 0.000 0.000 0.246 75 K C 0.188 176.786 176.600 -0.003 0.000 0.955 75 K CA -1.057 55.234 56.287 0.006 0.000 0.817 75 K CB 2.694 35.207 32.500 0.023 0.000 1.208 75 K HN 0.009 nan 8.250 nan 0.000 0.432 76 V N 3.113 123.024 119.914 -0.005 0.000 2.485 76 V HA 0.132 4.252 4.120 0.000 0.000 0.287 76 V C -0.283 175.814 176.094 0.006 0.000 1.022 76 V CA 0.128 62.420 62.300 -0.013 0.000 1.067 76 V CB -0.199 31.613 31.823 -0.018 0.000 0.967 76 V HN 0.662 nan 8.190 nan 0.000 0.479 77 R N 2.206 122.701 120.500 -0.009 0.000 2.584 77 R HA 0.544 4.884 4.340 0.000 0.000 0.276 77 R C 0.289 176.578 176.300 -0.017 0.000 1.046 77 R CA -0.283 55.833 56.100 0.026 0.000 0.906 77 R CB 1.679 32.051 30.300 0.119 0.000 1.215 77 R HN 0.711 nan 8.270 nan 0.000 0.449 78 T N -3.575 110.984 114.554 0.008 0.000 3.182 78 T HA 0.200 4.550 4.350 0.000 0.000 0.277 78 T C -0.091 174.617 174.700 0.014 0.000 1.013 78 T CA -0.413 61.683 62.100 -0.007 0.000 0.900 78 T CB 0.097 68.958 68.868 -0.012 0.000 1.098 78 T HN 0.416 nan 8.240 nan 0.000 0.543 79 D N 2.410 122.840 120.400 0.050 0.000 2.317 79 D HA 0.118 4.758 4.640 0.000 0.000 0.234 79 D C 1.288 177.643 176.300 0.091 0.000 1.112 79 D CA -0.314 53.737 54.000 0.085 0.000 0.840 79 D CB 1.365 42.230 40.800 0.109 0.000 1.078 79 D HN 0.190 nan 8.370 nan 0.000 0.486 80 K N 2.501 122.933 120.400 0.053 0.000 2.152 80 K HA -0.148 4.172 4.320 0.000 0.000 0.206 80 K C 1.159 177.790 176.600 0.051 0.000 1.048 80 K CA 1.503 57.816 56.287 0.043 0.000 0.933 80 K CB -0.648 31.867 32.500 0.025 0.000 0.721 80 K HN 0.401 nan 8.250 nan 0.000 0.447 81 T N -2.324 112.261 114.554 0.053 0.000 3.081 81 T HA -0.008 4.342 4.350 0.000 0.000 0.250 81 T C 0.660 175.397 174.700 0.061 0.000 1.100 81 T CA -0.640 61.481 62.100 0.035 0.000 1.038 81 T CB -0.729 68.141 68.868 0.003 0.000 0.962 81 T HN 0.198 nan 8.240 nan 0.000 0.516 82 Y N 5.195 125.480 120.300 -0.026 0.000 2.996 82 Y HA 0.112 4.662 4.550 0.000 0.000 0.347 82 Y C -2.285 173.593 175.900 -0.036 0.000 1.276 82 Y CA -1.793 56.291 58.100 -0.027 0.000 1.601 82 Y CB 0.393 38.840 38.460 -0.021 0.000 1.193 82 Y HN 0.159 nan 8.280 nan 0.000 0.582 83 P HA 0.534 nan 4.420 nan 0.000 0.298 83 P C -1.736 175.655 177.300 0.151 0.000 1.314 83 P CA -0.475 62.645 63.100 0.034 0.000 0.854 83 P CB 1.959 33.612 31.700 -0.078 0.000 1.019 84 A N 2.278 125.229 122.820 0.217 0.000 2.430 84 A HA 0.944 5.264 4.320 0.000 0.000 0.300 84 A C -0.169 177.439 177.584 0.039 0.000 1.124 84 A CA -0.504 51.663 52.037 0.216 0.000 0.766 84 A CB 1.625 20.752 19.000 0.211 0.000 1.328 84 A HN 0.663 nan 8.150 nan 0.000 0.424 85 G N -1.004 107.874 108.800 0.128 0.000 2.782 85 G HA2 0.521 4.481 3.960 0.000 0.000 0.304 85 G HA3 0.521 4.481 3.960 0.000 0.000 0.304 85 G C -0.986 174.141 174.900 0.378 0.000 1.315 85 G CA -0.672 44.526 45.100 0.164 0.000 0.791 85 G HN 0.952 nan 8.290 nan 0.000 0.519 86 F N 1.013 121.192 119.950 0.382 0.000 2.629 86 F HA 0.289 4.816 4.527 0.000 0.000 0.369 86 F C 1.604 177.373 175.800 -0.051 0.000 1.125 86 F CA 0.665 58.648 58.000 -0.028 0.000 1.330 86 F CB 0.404 39.254 39.000 -0.251 0.000 1.071 86 F HN 0.445 nan 8.300 nan 0.000 0.595 87 M N 1.400 120.341 119.600 -1.099 0.000 2.901 87 M HA -0.285 4.195 4.480 0.000 0.000 0.182 87 M C -0.342 175.854 176.300 -0.173 0.000 0.641 87 M CA 0.773 55.608 55.300 -0.774 0.000 0.689 87 M CB -2.601 29.601 32.600 -0.665 0.000 2.484 87 M HN 0.544 nan 8.290 nan 0.000 0.302 88 D N 0.660 121.046 120.400 -0.024 0.000 2.399 88 D HA 0.393 5.033 4.640 0.000 0.000 0.241 88 D C 0.232 176.547 176.300 0.026 0.000 1.133 88 D CA 0.019 54.053 54.000 0.056 0.000 0.890 88 D CB 1.022 41.884 40.800 0.104 0.000 1.201 88 D HN 0.017 nan 8.370 nan 0.000 0.432 89 V N 3.272 123.209 119.914 0.039 0.000 2.394 89 V HA 0.409 4.529 4.120 0.000 0.000 0.282 89 V C 0.481 176.597 176.094 0.037 0.000 1.031 89 V CA -0.539 61.785 62.300 0.040 0.000 0.881 89 V CB 0.960 32.805 31.823 0.037 0.000 0.982 89 V HN 0.335 nan 8.190 nan 0.000 0.451 90 I N 3.204 123.808 120.570 0.056 0.000 2.740 90 I HA 0.716 4.886 4.170 0.000 0.000 0.303 90 I C -0.241 175.926 176.117 0.083 0.000 1.044 90 I CA -0.409 60.914 61.300 0.039 0.000 1.064 90 I CB 2.360 40.376 38.000 0.028 0.000 1.249 90 I HN 0.625 nan 8.210 nan 0.000 0.433 91 S N 4.598 120.331 115.700 0.055 0.000 2.582 91 S HA 0.612 5.082 4.470 0.000 0.000 0.287 91 S C -0.909 173.721 174.600 0.049 0.000 1.146 91 S CA -0.578 57.661 58.200 0.065 0.000 0.941 91 S CB 0.830 64.051 63.200 0.035 0.000 1.115 91 S HN 0.574 nan 8.310 nan 0.000 0.458 92 I N 1.224 121.832 120.570 0.064 0.000 3.814 92 I HA 0.809 4.979 4.170 0.000 0.000 0.268 92 I C -2.735 173.413 176.117 0.053 0.000 1.133 92 I CA -3.129 58.199 61.300 0.048 0.000 1.236 92 I CB 0.728 38.736 38.000 0.013 0.000 1.379 92 I HN 0.321 nan 8.210 nan 0.000 0.463 93 P HA 0.196 nan 4.420 nan 0.000 0.276 93 P C -0.728 176.595 177.300 0.039 0.000 1.235 93 P CA 0.052 63.175 63.100 0.039 0.000 0.772 93 P CB 0.641 32.315 31.700 -0.043 0.000 0.871 94 K N 0.423 120.851 120.400 0.047 0.000 9.075 94 K HA -0.186 4.134 4.320 0.000 0.000 0.427 94 K C 0.123 176.732 176.600 0.015 0.000 0.528 94 K CA 1.670 57.978 56.287 0.036 0.000 1.510 94 K CB -3.114 29.425 32.500 0.065 0.000 0.798 94 K HN 0.458 nan 8.250 nan 0.000 1.089 95 T N 3.045 117.599 114.554 0.001 0.000 2.997 95 T HA 0.557 4.907 4.350 0.000 0.000 0.311 95 T C 0.470 175.172 174.700 0.004 0.000 1.079 95 T CA 0.190 62.291 62.100 0.001 0.000 0.982 95 T CB 0.919 69.784 68.868 -0.005 0.000 1.032 95 T HN 0.639 nan 8.240 nan 0.000 0.581 96 G N 1.925 110.735 108.800 0.018 0.000 3.021 96 G HA2 0.783 4.743 3.960 0.000 0.000 0.290 96 G HA3 0.783 4.743 3.960 0.000 0.000 0.290 96 G C -1.419 173.512 174.900 0.052 0.000 1.291 96 G CA -0.642 44.477 45.100 0.032 0.000 0.834 96 G HN 0.345 nan 8.290 nan 0.000 0.564 97 E N -0.822 119.429 120.200 0.085 0.000 2.456 97 E HA 0.425 4.775 4.350 0.000 0.000 0.278 97 E C -1.237 175.453 176.600 0.149 0.000 1.034 97 E CA -0.825 55.652 56.400 0.128 0.000 0.846 97 E CB 1.919 31.777 29.700 0.264 0.000 1.460 97 E HN 0.437 nan 8.360 nan 0.000 0.463 98 N N 0.023 118.801 118.700 0.131 0.000 2.277 98 N HA 0.489 5.229 4.740 0.000 0.000 0.286 98 N C -1.388 174.122 175.510 0.001 0.000 1.140 98 N CA -0.342 52.774 53.050 0.110 0.000 0.799 98 N CB 2.058 40.554 38.487 0.016 0.000 1.596 98 N HN 0.343 nan 8.380 nan 0.000 0.473 99 Y N -0.294 120.007 120.300 0.002 0.000 2.562 99 Y HA 0.456 5.006 4.550 0.000 0.000 0.345 99 Y C -0.239 175.665 175.900 0.006 0.000 1.045 99 Y CA -0.986 57.116 58.100 0.004 0.000 1.028 99 Y CB 2.335 40.797 38.460 0.005 0.000 1.297 99 Y HN 0.369 nan 8.280 nan 0.000 0.463 100 R N 2.098 122.637 120.500 0.065 0.000 2.562 100 R HA 0.537 4.877 4.340 0.000 0.000 0.298 100 R C -1.946 174.377 176.300 0.038 0.000 0.961 100 R CA -0.627 55.498 56.100 0.041 0.000 0.881 100 R CB 1.261 31.587 30.300 0.044 0.000 1.159 100 R HN 0.789 nan 8.270 nan 0.000 0.450 101 L N 5.486 126.702 121.223 -0.012 0.000 2.319 101 L HA 0.408 4.749 4.340 0.000 0.000 0.280 101 L C -1.042 175.762 176.870 -0.109 0.000 1.099 101 L CA -0.414 54.425 54.840 -0.001 0.000 0.828 101 L CB 0.695 42.797 42.059 0.072 0.000 1.150 101 L HN 0.707 nan 8.230 nan 0.000 0.442 102 L N 4.838 126.025 121.223 -0.060 0.000 2.170 102 L HA 0.594 4.934 4.340 0.000 0.000 0.247 102 L C -1.546 175.151 176.870 -0.288 0.000 1.078 102 L CA -0.475 54.364 54.840 -0.002 0.000 0.936 102 L CB 1.969 44.111 42.059 0.137 0.000 1.528 102 L HN 0.393 nan 8.230 nan 0.000 0.455 103 Y N -0.140 120.119 120.300 -0.068 0.000 2.487 103 Y HA 0.497 5.048 4.550 0.000 0.000 0.337 103 Y C -0.405 175.439 175.900 -0.093 0.000 1.076 103 Y CA -0.730 57.234 58.100 -0.227 0.000 1.115 103 Y CB 1.271 39.524 38.460 -0.345 0.000 1.235 103 Y HN 0.622 nan 8.280 nan 0.000 0.468 104 D N -1.802 118.652 120.400 0.090 0.000 2.529 104 D HA 0.181 4.821 4.640 0.000 0.000 0.273 104 D C 1.047 177.370 176.300 0.039 0.000 1.197 104 D CA -0.418 53.619 54.000 0.061 0.000 1.070 104 D CB -0.089 40.740 40.800 0.049 0.000 1.134 104 D HN 0.568 nan 8.370 nan 0.000 0.590 105 T N -2.872 111.690 114.554 0.014 0.000 2.867 105 T HA -0.153 4.197 4.350 0.000 0.000 0.268 105 T C 1.525 176.204 174.700 -0.034 0.000 1.057 105 T CA 0.863 62.951 62.100 -0.019 0.000 1.136 105 T CB -0.199 68.656 68.868 -0.022 0.000 0.874 105 T HN 0.305 nan 8.240 nan 0.000 0.466 106 K N 1.159 121.551 120.400 -0.012 0.000 2.211 106 K HA 0.035 4.355 4.320 0.000 0.000 0.203 106 K C 1.682 178.270 176.600 -0.020 0.000 1.050 106 K CA 0.912 57.191 56.287 -0.013 0.000 0.945 106 K CB -0.438 32.065 32.500 0.005 0.000 0.732 106 K HN 0.637 nan 8.250 nan 0.000 0.451 107 G N 0.877 109.673 108.800 -0.007 0.000 2.163 107 G HA2 -0.207 3.753 3.960 0.000 0.000 0.213 107 G HA3 -0.207 3.753 3.960 0.000 0.000 0.213 107 G C -0.219 174.785 174.900 0.172 0.000 0.991 107 G CA -0.186 44.929 45.100 0.026 0.000 0.653 107 G HN 0.239 nan 8.290 nan 0.000 0.518 108 R N -0.751 119.846 120.500 0.160 0.000 2.528 108 R HA 0.601 4.941 4.340 0.000 0.000 0.271 108 R C -0.222 176.181 176.300 0.171 0.000 1.056 108 R CA -0.629 55.610 56.100 0.231 0.000 1.117 108 R CB 0.462 30.859 30.300 0.161 0.000 1.085 108 R HN 0.048 nan 8.270 nan 0.000 0.530 109 F N 2.199 122.167 119.950 0.030 0.000 2.456 109 F HA 0.257 4.784 4.527 0.000 0.000 0.358 109 F C 0.936 176.716 175.800 -0.033 0.000 1.095 109 F CA 0.103 58.048 58.000 -0.091 0.000 1.216 109 F CB 0.602 39.539 39.000 -0.104 0.000 1.125 109 F HN 0.381 nan 8.300 nan 0.000 0.549 110 R N 2.665 123.211 120.500 0.076 0.000 2.764 110 R HA 0.717 5.057 4.340 0.000 0.000 0.270 110 R C -1.975 174.375 176.300 0.083 0.000 1.014 110 R CA -1.098 55.051 56.100 0.082 0.000 0.904 110 R CB 1.358 31.699 30.300 0.068 0.000 1.236 110 R HN 0.539 nan 8.270 nan 0.000 0.466 111 L N 1.838 123.125 121.223 0.107 0.000 2.395 111 L HA 0.316 4.656 4.340 0.000 0.000 0.269 111 L C -0.081 176.924 176.870 0.226 0.000 1.133 111 L CA -0.383 54.561 54.840 0.174 0.000 0.812 111 L CB 1.355 43.530 42.059 0.193 0.000 1.125 111 L HN 0.716 nan 8.230 nan 0.000 0.452 112 Q N 1.452 121.385 119.800 0.221 0.000 2.397 112 Q HA 0.436 4.776 4.340 0.000 0.000 0.275 112 Q C -0.926 174.983 176.000 -0.151 0.000 1.090 112 Q CA -0.752 55.114 55.803 0.105 0.000 0.809 112 Q CB 1.956 30.709 28.738 0.025 0.000 1.362 112 Q HN 0.464 nan 8.270 nan 0.000 0.431 113 S N 1.184 116.624 115.700 -0.434 0.000 2.562 113 S HA 0.380 4.850 4.470 0.000 0.000 0.281 113 S C -0.350 173.921 174.600 -0.547 0.000 1.333 113 S CA -0.267 57.294 58.200 -1.065 0.000 1.052 113 S CB 0.369 63.187 63.200 -0.636 0.000 0.884 113 S HN 0.443 nan 8.310 nan 0.000 0.506 114 V N 5.019 124.623 119.914 -0.516 0.000 2.962 114 V HA 0.456 4.576 4.120 0.000 0.000 0.313 114 V C -0.225 175.754 176.094 -0.192 0.000 1.099 114 V CA -1.096 61.049 62.300 -0.259 0.000 0.971 114 V CB 2.167 33.898 31.823 -0.153 0.000 1.028 114 V HN 0.872 nan 8.190 nan 0.000 0.430 115 K N 1.117 121.438 120.400 -0.133 0.000 2.202 115 K HA 0.154 4.474 4.320 0.000 0.000 0.264 115 K C 0.730 177.301 176.600 -0.049 0.000 1.010 115 K CA -0.310 55.925 56.287 -0.086 0.000 0.940 115 K CB 0.619 33.077 32.500 -0.070 0.000 0.983 115 K HN 0.746 nan 8.250 nan 0.000 0.475 116 D N 1.677 122.059 120.400 -0.030 0.000 2.144 116 D HA -0.191 4.449 4.640 0.000 0.000 0.199 116 D C 1.594 177.897 176.300 0.005 0.000 0.984 116 D CA 1.431 55.423 54.000 -0.013 0.000 0.834 116 D CB 0.278 41.072 40.800 -0.009 0.000 0.955 116 D HN 0.659 nan 8.370 nan 0.000 0.465 117 E N -0.236 119.977 120.200 0.022 0.000 2.051 117 E HA -0.196 4.154 4.350 0.000 0.000 0.192 117 E C 1.261 177.949 176.600 0.146 0.000 0.991 117 E CA 1.433 57.878 56.400 0.074 0.000 0.799 117 E CB 0.019 29.758 29.700 0.065 0.000 0.748 117 E HN 0.186 nan 8.360 nan 0.000 0.449 118 D N -0.008 120.453 120.400 0.102 0.000 2.219 118 D HA -0.067 4.573 4.640 0.000 0.000 0.205 118 D C 1.713 178.120 176.300 0.178 0.000 0.970 118 D CA 1.056 55.155 54.000 0.164 0.000 0.851 118 D CB -0.247 40.557 40.800 0.008 0.000 0.943 118 D HN 0.301 nan 8.370 nan 0.000 0.488 119 A N 0.719 123.578 122.820 0.066 0.000 2.024 119 A HA -0.213 4.107 4.320 0.000 0.000 0.220 119 A C 1.988 179.557 177.584 -0.025 0.000 1.164 119 A CA 1.420 53.474 52.037 0.028 0.000 0.643 119 A CB -0.269 18.728 19.000 -0.004 0.000 0.806 119 A HN 0.034 nan 8.150 nan 0.000 0.451 120 K N -1.129 119.198 120.400 -0.123 0.000 2.209 120 K HA 0.057 4.377 4.320 0.000 0.000 0.204 120 K C -0.243 175.975 176.600 -0.636 0.000 1.048 120 K CA 0.713 56.738 56.287 -0.435 0.000 0.940 120 K CB -0.259 31.800 32.500 -0.735 0.000 0.729 120 K HN 0.531 nan 8.250 nan 0.000 0.451 121 F N -0.417 119.580 119.950 0.078 0.000 2.575 121 F HA 0.486 5.013 4.527 0.000 0.000 0.330 121 F C 0.086 175.952 175.800 0.110 0.000 1.056 121 F CA -1.059 56.997 58.000 0.093 0.000 0.964 121 F CB 1.531 40.606 39.000 0.125 0.000 1.258 121 F HN -0.403 nan 8.300 nan 0.000 0.484 122 K N 1.136 121.707 120.400 0.285 0.000 2.532 122 K HA 0.663 4.983 4.320 0.000 0.000 0.265 122 K C -2.145 174.537 176.600 0.137 0.000 0.948 122 K CA -0.606 55.781 56.287 0.167 0.000 0.842 122 K CB 2.029 34.596 32.500 0.111 0.000 1.392 122 K HN 0.655 nan 8.250 nan 0.000 0.436 123 L N 2.817 124.099 121.223 0.097 0.000 2.341 123 L HA 0.566 4.906 4.340 0.000 0.000 0.278 123 L C -1.020 176.110 176.870 0.434 0.000 1.005 123 L CA -1.082 53.855 54.840 0.161 0.000 0.818 123 L CB 1.878 44.023 42.059 0.144 0.000 1.259 123 L HN 0.654 nan 8.230 nan 0.000 0.418 124 C N 2.759 122.260 119.300 0.335 0.000 2.340 124 C HA 0.345 4.805 4.460 0.000 0.000 0.323 124 C C 0.247 175.409 174.990 0.286 0.000 1.260 124 C CA -1.086 58.215 59.018 0.473 0.000 1.464 124 C CB 1.463 29.224 27.740 0.035 0.000 2.156 124 C HN 0.694 nan 8.230 nan 0.000 0.476 125 K N 2.225 122.933 120.400 0.515 0.000 2.249 125 K HA 0.486 4.806 4.320 0.000 0.000 0.280 125 K C -0.592 176.094 176.600 0.142 0.000 1.033 125 K CA -0.278 56.048 56.287 0.065 0.000 0.946 125 K CB 0.743 33.219 32.500 -0.040 0.000 1.005 125 K HN 0.553 nan 8.250 nan 0.000 0.469 126 V N 6.313 126.259 119.914 0.053 0.000 2.356 126 V HA 0.100 4.220 4.120 0.000 0.000 0.258 126 V C 1.437 177.557 176.094 0.043 0.000 1.065 126 V CA -0.057 62.282 62.300 0.066 0.000 0.935 126 V CB 0.598 32.471 31.823 0.084 0.000 1.061 126 V HN 0.869 nan 8.190 nan 0.000 0.484 127 R N 3.117 123.656 120.500 0.065 0.000 2.093 127 R HA 0.020 4.360 4.340 0.000 0.000 0.224 127 R C 0.856 177.171 176.300 0.025 0.000 1.101 127 R CA 1.197 57.331 56.100 0.057 0.000 0.979 127 R CB 0.346 30.703 30.300 0.094 0.000 0.877 127 R HN 0.829 nan 8.270 nan 0.000 0.441 128 S N -2.025 113.683 115.700 0.014 0.000 2.688 128 S HA 0.607 5.077 4.470 0.000 0.000 0.275 128 S C -1.104 173.481 174.600 -0.025 0.000 1.175 128 S CA -1.032 57.171 58.200 0.005 0.000 0.818 128 S CB 2.394 65.602 63.200 0.014 0.000 1.157 128 S HN -0.120 nan 8.310 nan 0.000 0.482 129 V N 1.065 120.957 119.914 -0.036 0.000 2.932 129 V HA 0.729 4.849 4.120 0.000 0.000 0.307 129 V C -1.479 174.592 176.094 -0.038 0.000 1.147 129 V CA -0.523 61.683 62.300 -0.158 0.000 0.951 129 V CB 1.933 33.478 31.823 -0.462 0.000 1.031 129 V HN 1.016 nan 8.190 nan 0.000 0.426 130 Q N 2.312 122.090 119.800 -0.038 0.000 2.330 130 Q HA 0.634 4.974 4.340 0.000 0.000 0.269 130 Q C -2.023 173.999 176.000 0.036 0.000 1.022 130 Q CA -0.214 55.647 55.803 0.097 0.000 0.796 130 Q CB 1.654 30.476 28.738 0.141 0.000 1.271 130 Q HN 0.559 nan 8.270 nan 0.000 0.450 131 F N 3.024 123.009 119.950 0.059 0.000 2.411 131 F HA 0.720 5.247 4.527 0.000 0.000 0.352 131 F C 0.874 176.692 175.800 0.031 0.000 1.123 131 F CA 0.322 58.343 58.000 0.035 0.000 1.044 131 F CB 2.032 41.043 39.000 0.017 0.000 1.135 131 F HN 0.773 nan 8.300 nan 0.000 0.461 132 G N 2.181 111.059 108.800 0.129 0.000 2.607 132 G HA2 0.058 4.018 3.960 0.000 0.000 0.162 132 G HA3 0.058 4.018 3.960 0.000 0.000 0.162 132 G C -0.272 174.600 174.900 -0.047 0.000 1.583 132 G CA -0.313 44.840 45.100 0.088 0.000 0.779 132 G HN 0.432 nan 8.290 nan 0.000 0.747 133 Q N 0.762 120.506 119.800 -0.094 0.000 2.304 133 Q HA 0.192 4.532 4.340 0.000 0.000 0.315 133 Q C 0.797 176.800 176.000 0.004 0.000 1.075 133 Q CA 1.286 57.065 55.803 -0.040 0.000 0.988 133 Q CB 0.497 29.194 28.738 -0.069 0.000 1.146 133 Q HN 0.391 nan 8.270 nan 0.000 0.383 134 K N 2.649 123.060 120.400 0.018 0.000 3.553 134 K HA -0.156 4.164 4.320 0.000 0.000 0.303 134 K C 0.077 176.687 176.600 0.018 0.000 1.327 134 K CA 1.363 57.664 56.287 0.024 0.000 0.983 134 K CB -1.861 30.662 32.500 0.037 0.000 1.275 134 K HN 1.729 nan 8.250 nan 0.000 0.453 135 G N 1.132 109.946 108.800 0.024 0.000 2.520 135 G HA2 -0.167 3.793 3.960 0.000 0.000 0.264 135 G HA3 -0.167 3.793 3.960 0.000 0.000 0.264 135 G C 0.021 174.927 174.900 0.010 0.000 1.140 135 G CA 0.174 45.282 45.100 0.014 0.000 1.012 135 G HN 0.748 nan 8.290 nan 0.000 0.511 136 I N -2.798 117.771 120.570 -0.001 0.000 3.326 136 I HA 0.469 4.639 4.170 0.000 0.000 0.336 136 I C -1.818 174.248 176.117 -0.086 0.000 1.543 136 I CA -3.246 58.044 61.300 -0.017 0.000 1.013 136 I CB 0.623 38.562 38.000 -0.101 0.000 1.468 136 I HN -0.060 nan 8.210 nan 0.000 0.515 137 P HA -0.204 nan 4.420 nan 0.000 0.275 137 P C -0.865 176.346 177.300 -0.149 0.000 1.195 137 P CA 1.103 64.043 63.100 -0.266 0.000 0.779 137 P CB 0.126 31.587 31.700 -0.398 0.000 0.793 138 Y N 1.734 121.941 120.300 -0.155 0.000 2.477 138 Y HA 0.262 4.812 4.550 0.000 0.000 0.349 138 Y C 0.438 176.264 175.900 -0.123 0.000 0.977 138 Y CA -0.689 57.355 58.100 -0.093 0.000 1.214 138 Y CB 0.240 38.659 38.460 -0.068 0.000 1.124 138 Y HN 0.086 nan 8.280 nan 0.000 0.521 139 L N 5.118 126.393 121.223 0.086 0.000 2.272 139 L HA 0.250 4.590 4.340 0.000 0.000 0.284 139 L C -0.022 176.872 176.870 0.039 0.000 1.045 139 L CA -0.592 54.259 54.840 0.018 0.000 0.842 139 L CB 0.416 42.502 42.059 0.046 0.000 1.224 139 L HN 0.608 nan 8.230 nan 0.000 0.430 140 N N 2.061 120.767 118.700 0.009 0.000 2.479 140 N HA 0.209 4.949 4.740 0.000 0.000 0.257 140 N C -0.158 175.355 175.510 0.005 0.000 1.232 140 N CA 0.070 53.116 53.050 -0.006 0.000 0.920 140 N CB 0.882 39.359 38.487 -0.016 0.000 1.105 140 N HN 0.646 nan 8.380 nan 0.000 0.444 141 T N -0.034 114.506 114.554 -0.023 0.000 2.910 141 T HA 0.270 4.620 4.350 0.000 0.000 0.287 141 T C 1.024 175.698 174.700 -0.043 0.000 1.050 141 T CA -0.494 61.589 62.100 -0.029 0.000 1.011 141 T CB 0.413 69.216 68.868 -0.108 0.000 1.195 141 T HN 0.556 nan 8.240 nan 0.000 0.540 142 Y N 0.770 121.128 120.300 0.097 0.000 2.242 142 Y HA 0.001 4.551 4.550 0.000 0.000 0.291 142 Y C 1.869 177.837 175.900 0.112 0.000 1.137 142 Y CA 1.527 59.707 58.100 0.133 0.000 1.181 142 Y CB -1.014 37.591 38.460 0.242 0.000 0.989 142 Y HN 0.637 nan 8.280 nan 0.000 0.527 143 D N -0.184 119.739 120.400 -0.796 0.000 2.312 143 D HA 0.046 4.686 4.640 0.000 0.000 0.211 143 D C 1.832 178.028 176.300 -0.172 0.000 0.964 143 D CA 1.130 54.900 54.000 -0.384 0.000 0.877 143 D CB -0.365 40.164 40.800 -0.450 0.000 0.924 143 D HN 0.642 nan 8.370 nan 0.000 0.515 144 G N -0.260 108.445 108.800 -0.159 0.000 2.192 144 G HA2 -0.222 3.738 3.960 0.000 0.000 0.193 144 G HA3 -0.222 3.738 3.960 0.000 0.000 0.193 144 G C 0.100 174.938 174.900 -0.104 0.000 0.999 144 G CA -0.321 44.720 45.100 -0.099 0.000 0.659 144 G HN 0.340 nan 8.290 nan 0.000 0.503 145 R N 0.897 121.321 120.500 -0.126 0.000 2.543 145 R HA 0.447 4.787 4.340 0.000 0.000 0.277 145 R C -0.148 176.116 176.300 -0.061 0.000 1.074 145 R CA 0.127 56.172 56.100 -0.092 0.000 1.076 145 R CB 0.542 30.789 30.300 -0.089 0.000 0.993 145 R HN 0.161 nan 8.270 nan 0.000 0.459 146 T N 3.295 117.827 114.554 -0.037 0.000 2.889 146 T HA 0.478 4.828 4.350 0.000 0.000 0.291 146 T C 0.145 174.877 174.700 0.055 0.000 0.995 146 T CA -0.281 61.819 62.100 0.001 0.000 1.092 146 T CB 0.732 69.594 68.868 -0.008 0.000 0.954 146 T HN 0.439 nan 8.240 nan 0.000 0.506 147 I N 1.991 122.629 120.570 0.113 0.000 2.722 147 I HA 0.512 4.682 4.170 0.000 0.000 0.295 147 I C -0.839 175.382 176.117 0.173 0.000 1.161 147 I CA -1.080 60.300 61.300 0.133 0.000 1.032 147 I CB 1.928 40.001 38.000 0.120 0.000 1.244 147 I HN 0.450 nan 8.210 nan 0.000 0.421 148 R N 7.733 128.305 120.500 0.119 0.000 2.275 148 R HA 0.453 4.793 4.340 0.000 0.000 0.326 148 R C -1.674 174.678 176.300 0.086 0.000 0.973 148 R CA -0.366 55.709 56.100 -0.042 0.000 0.854 148 R CB 0.645 30.823 30.300 -0.203 0.000 1.156 148 R HN 0.767 nan 8.270 nan 0.000 0.487 149 Y N 1.133 121.378 120.300 -0.092 0.000 2.542 149 Y HA -0.195 4.355 4.550 0.000 0.000 0.071 149 Y C -2.828 173.065 175.900 -0.011 0.000 1.747 149 Y CA -1.441 56.621 58.100 -0.063 0.000 1.398 149 Y CB -0.923 37.491 38.460 -0.077 0.000 2.044 149 Y HN 0.534 nan 8.280 nan 0.000 0.260 150 P HA 0.100 nan 4.420 nan 0.000 0.275 150 P C -0.948 176.237 177.300 -0.191 0.000 1.255 150 P CA 1.797 64.755 63.100 -0.237 0.000 0.843 150 P CB 0.116 31.629 31.700 -0.312 0.000 0.948 151 D N -2.455 117.878 120.400 -0.112 0.000 8.508 151 D HA -0.043 4.597 4.640 0.000 0.000 0.254 151 D C -2.736 173.522 176.300 -0.070 0.000 2.363 151 D CA -0.267 53.736 54.000 0.004 0.000 2.273 151 D CB -0.467 40.456 40.800 0.205 0.000 0.857 151 D HN 0.229 nan 8.370 nan 0.000 0.553 152 P HA 0.478 nan 4.420 nan 0.000 0.219 152 P C -0.559 176.640 177.300 -0.170 0.000 1.847 152 P CA -0.135 62.899 63.100 -0.110 0.000 1.110 152 P CB 0.236 31.899 31.700 -0.061 0.000 1.839 153 I N 1.468 121.907 120.570 -0.218 0.000 3.188 153 I HA 0.415 4.585 4.170 0.000 0.000 0.329 153 I C -1.906 174.099 176.117 -0.187 0.000 1.514 153 I CA -0.950 60.188 61.300 -0.270 0.000 1.030 153 I CB 0.844 38.554 38.000 -0.484 0.000 1.155 153 I HN -0.067 nan 8.210 nan 0.000 0.420 154 I N 2.190 122.672 120.570 -0.146 0.000 2.710 154 I HA 0.185 4.355 4.170 0.000 0.000 0.288 154 I C -1.493 174.588 176.117 -0.060 0.000 1.683 154 I CA -0.783 60.400 61.300 -0.195 0.000 1.107 154 I CB 1.494 39.312 38.000 -0.303 0.000 1.590 154 I HN 0.314 nan 8.210 nan 0.000 0.448 155 K N 3.205 123.594 120.400 -0.018 0.000 2.395 155 K HA 0.874 5.194 4.320 0.000 0.000 0.245 155 K C -0.358 176.244 176.600 0.003 0.000 1.017 155 K CA -0.915 55.381 56.287 0.014 0.000 0.852 155 K CB 2.181 34.683 32.500 0.004 0.000 1.311 155 K HN 0.632 nan 8.250 nan 0.000 0.452 156 A N 1.423 124.230 122.820 -0.022 0.000 2.483 156 A HA 0.211 4.531 4.320 0.000 0.000 0.238 156 A C 0.349 177.886 177.584 -0.078 0.000 1.070 156 A CA 0.380 52.393 52.037 -0.041 0.000 0.770 156 A CB -0.306 18.660 19.000 -0.057 0.000 1.008 156 A HN 0.841 nan 8.150 nan 0.000 0.497 157 N N -0.526 118.128 118.700 -0.078 0.000 2.980 157 N HA -0.117 4.623 4.740 0.000 0.000 0.213 157 N C -0.573 174.922 175.510 -0.026 0.000 0.892 157 N CA 1.489 54.465 53.050 -0.124 0.000 1.025 157 N CB -1.384 36.925 38.487 -0.297 0.000 1.030 157 N HN 0.792 nan 8.380 nan 0.000 0.585 158 D N 0.920 121.350 120.400 0.049 0.000 2.354 158 D HA 0.393 5.033 4.640 0.000 0.000 0.247 158 D C 0.993 177.343 176.300 0.083 0.000 1.138 158 D CA 0.496 54.576 54.000 0.133 0.000 0.958 158 D CB 0.965 41.896 40.800 0.218 0.000 1.144 158 D HN 0.315 nan 8.370 nan 0.000 0.458 159 T N -2.045 112.549 114.554 0.067 0.000 2.893 159 T HA 0.666 5.016 4.350 0.000 0.000 0.291 159 T C -0.190 174.361 174.700 -0.248 0.000 1.028 159 T CA -0.885 61.147 62.100 -0.114 0.000 0.995 159 T CB 1.256 69.964 68.868 -0.267 0.000 1.051 159 T HN 0.303 nan 8.240 nan 0.000 0.470 160 I N 1.494 121.813 120.570 -0.417 0.000 2.404 160 I HA 0.599 4.769 4.170 0.000 0.000 0.293 160 I C -0.663 175.263 176.117 -0.319 0.000 0.992 160 I CA -1.091 59.739 61.300 -0.785 0.000 1.149 160 I CB 1.650 39.112 38.000 -0.898 0.000 1.315 160 I HN 0.671 nan 8.210 nan 0.000 0.446 161 K N 7.964 128.214 120.400 -0.249 0.000 2.248 161 K HA 0.594 4.914 4.320 0.000 0.000 0.281 161 K C -1.455 175.144 176.600 -0.001 0.000 1.054 161 K CA -0.032 56.222 56.287 -0.055 0.000 0.903 161 K CB 0.590 33.072 32.500 -0.029 0.000 1.077 161 K HN 0.521 nan 8.250 nan 0.000 0.474 162 I N 3.797 124.422 120.570 0.092 0.000 2.689 162 I HA 0.250 4.420 4.170 0.000 0.000 0.299 162 I C 0.597 176.832 176.117 0.197 0.000 1.059 162 I CA -0.952 60.409 61.300 0.101 0.000 1.055 162 I CB 1.891 39.912 38.000 0.036 0.000 1.243 162 I HN 0.815 nan 8.210 nan 0.000 0.425 163 D N 4.626 125.113 120.400 0.144 0.000 2.252 163 D HA 0.101 4.741 4.640 0.000 0.000 0.289 163 D C 0.449 176.718 176.300 -0.050 0.000 1.161 163 D CA 0.067 54.055 54.000 -0.019 0.000 1.060 163 D CB 1.302 42.048 40.800 -0.090 0.000 1.143 163 D HN 0.579 nan 8.370 nan 0.000 0.519 164 L N -1.707 119.461 121.223 -0.091 0.000 2.406 164 L HA 0.110 4.450 4.340 0.000 0.000 0.228 164 L C 2.111 178.952 176.870 -0.050 0.000 1.081 164 L CA 0.028 54.826 54.840 -0.070 0.000 1.089 164 L CB -0.188 41.807 42.059 -0.106 0.000 2.191 164 L HN 0.283 nan 8.230 nan 0.000 0.520 165 E N -0.013 120.151 120.200 -0.061 0.000 2.028 165 E HA -0.193 4.157 4.350 0.000 0.000 0.190 165 E C 1.888 178.477 176.600 -0.018 0.000 0.984 165 E CA 2.413 58.790 56.400 -0.038 0.000 0.800 165 E CB -0.188 29.487 29.700 -0.041 0.000 0.758 165 E HN 0.410 nan 8.360 nan 0.000 0.448 166 T N -1.021 113.526 114.554 -0.012 0.000 2.978 166 T HA -0.038 4.312 4.350 0.000 0.000 0.262 166 T C -0.176 174.531 174.700 0.012 0.000 1.063 166 T CA 1.019 63.122 62.100 0.005 0.000 1.140 166 T CB -0.330 68.547 68.868 0.015 0.000 0.886 166 T HN 0.397 nan 8.240 nan 0.000 0.470 167 N N 0.583 119.289 118.700 0.011 0.000 2.791 167 N HA -0.102 4.638 4.740 0.000 0.000 0.250 167 N C -1.062 174.469 175.510 0.034 0.000 1.082 167 N CA 0.426 53.486 53.050 0.018 0.000 0.680 167 N CB -0.936 37.560 38.487 0.015 0.000 0.918 167 N HN 0.339 nan 8.380 nan 0.000 0.555 168 K N 0.506 120.930 120.400 0.041 0.000 2.267 168 K HA 0.669 4.989 4.320 0.000 0.000 0.246 168 K C -0.667 175.971 176.600 0.063 0.000 0.954 168 K CA -0.652 55.669 56.287 0.056 0.000 0.824 168 K CB 1.038 33.575 32.500 0.062 0.000 1.167 168 K HN 0.225 nan 8.250 nan 0.000 0.431 169 I N 4.754 125.359 120.570 0.058 0.000 2.301 169 I HA 0.093 4.263 4.170 0.000 0.000 0.292 169 I C 0.849 177.002 176.117 0.059 0.000 1.046 169 I CA -0.476 60.844 61.300 0.033 0.000 1.282 169 I CB 1.280 39.304 38.000 0.040 0.000 1.409 169 I HN 0.422 nan 8.210 nan 0.000 0.484 170 V N 4.320 124.271 119.914 0.062 0.000 2.346 170 V HA -0.035 4.085 4.120 0.000 0.000 0.244 170 V C 0.503 176.630 176.094 0.056 0.000 1.037 170 V CA 1.536 63.877 62.300 0.068 0.000 1.029 170 V CB -0.394 31.472 31.823 0.073 0.000 0.663 170 V HN 0.791 nan 8.190 nan 0.000 0.454 171 D N -3.037 117.378 120.400 0.025 0.000 2.599 171 D HA 0.382 5.022 4.640 0.000 0.000 0.252 171 D C -1.794 174.546 176.300 0.067 0.000 1.232 171 D CA -0.566 53.481 54.000 0.078 0.000 0.819 171 D CB 1.876 42.704 40.800 0.047 0.000 1.401 171 D HN -0.043 nan 8.370 nan 0.000 0.429 172 F N 1.076 121.035 119.950 0.016 0.000 2.482 172 F HA 0.545 5.072 4.527 0.000 0.000 0.331 172 F C 0.026 175.833 175.800 0.011 0.000 1.115 172 F CA -0.696 57.312 58.000 0.013 0.000 0.955 172 F CB 1.418 40.423 39.000 0.008 0.000 1.136 172 F HN 0.147 nan 8.300 nan 0.000 0.452 173 I N 5.788 126.489 120.570 0.218 0.000 2.328 173 I HA 0.238 4.408 4.170 0.000 0.000 0.287 173 I C -0.359 175.849 176.117 0.150 0.000 1.012 173 I CA -0.867 60.512 61.300 0.131 0.000 1.195 173 I CB 0.670 38.709 38.000 0.065 0.000 1.350 173 I HN 0.324 nan 8.210 nan 0.000 0.464 174 K N 5.524 125.995 120.400 0.119 0.000 2.218 174 K HA 0.211 4.531 4.320 0.000 0.000 0.276 174 K C -0.521 176.137 176.600 0.097 0.000 1.022 174 K CA -0.477 55.874 56.287 0.108 0.000 0.946 174 K CB 1.085 33.617 32.500 0.054 0.000 1.000 174 K HN 0.387 nan 8.250 nan 0.000 0.468 175 F N 4.825 124.787 119.950 0.020 0.000 2.405 175 F HA 0.114 4.641 4.527 0.000 0.000 0.358 175 F C -0.415 175.403 175.800 0.031 0.000 1.151 175 F CA -0.364 57.645 58.000 0.016 0.000 1.161 175 F CB 0.009 39.012 39.000 0.004 0.000 1.245 175 F HN 0.538 nan 8.300 nan 0.000 0.545 176 D N 3.404 123.423 120.400 -0.634 0.000 2.639 176 D HA 0.256 4.896 4.640 0.000 0.000 0.271 176 D C -1.283 174.757 176.300 -0.433 0.000 1.254 176 D CA -0.676 53.038 54.000 -0.476 0.000 0.810 176 D CB 1.255 41.955 40.800 -0.168 0.000 1.351 176 D HN 0.190 nan 8.370 nan 0.000 0.427 177 V N 0.145 119.892 119.914 -0.278 0.000 2.740 177 V HA 0.465 4.585 4.120 0.000 0.000 0.303 177 V C 1.815 177.829 176.094 -0.132 0.000 1.054 177 V CA 1.420 63.605 62.300 -0.192 0.000 1.106 177 V CB 0.293 32.044 31.823 -0.120 0.000 0.957 177 V HN 1.185 nan 8.190 nan 0.000 0.486 178 G N 3.530 112.268 108.800 -0.103 0.000 2.213 178 G HA2 -0.204 3.756 3.960 0.000 0.000 0.236 178 G HA3 -0.204 3.756 3.960 0.000 0.000 0.236 178 G C 0.119 174.990 174.900 -0.049 0.000 0.991 178 G CA 0.022 45.084 45.100 -0.063 0.000 0.629 178 G HN 0.634 nan 8.290 nan 0.000 0.517 179 N N -0.272 118.385 118.700 -0.071 0.000 2.482 179 N HA 0.659 5.399 4.740 0.000 0.000 0.279 179 N C 0.108 175.616 175.510 -0.002 0.000 1.182 179 N CA -0.277 52.754 53.050 -0.031 0.000 0.969 179 N CB 1.767 40.232 38.487 -0.037 0.000 1.201 179 N HN 0.174 nan 8.380 nan 0.000 0.523 180 V N 0.641 120.585 119.914 0.051 0.000 2.713 180 V HA 0.620 4.740 4.120 0.000 0.000 0.307 180 V C 0.059 176.233 176.094 0.132 0.000 1.052 180 V CA -0.566 61.787 62.300 0.089 0.000 0.967 180 V CB 1.790 33.681 31.823 0.113 0.000 1.019 180 V HN 0.304 nan 8.190 nan 0.000 0.459 181 V N 3.522 123.531 119.914 0.159 0.000 3.114 181 V HA 0.598 4.718 4.120 0.000 0.000 0.308 181 V C -0.600 175.618 176.094 0.208 0.000 1.168 181 V CA -0.711 61.708 62.300 0.198 0.000 1.015 181 V CB 2.144 34.086 31.823 0.199 0.000 1.050 181 V HN 0.864 nan 8.190 nan 0.000 0.433 182 M N 2.486 122.214 119.600 0.213 0.000 2.528 182 M HA 0.718 5.198 4.480 0.000 0.000 0.321 182 M C -1.316 175.011 176.300 0.045 0.000 1.153 182 M CA -0.476 54.910 55.300 0.144 0.000 0.951 182 M CB 1.800 34.489 32.600 0.149 0.000 1.705 182 M HN 0.481 nan 8.290 nan 0.000 0.451 183 V N 5.168 125.061 119.914 -0.036 0.000 2.370 183 V HA 0.392 4.512 4.120 0.000 0.000 0.279 183 V C 0.882 176.769 176.094 -0.346 0.000 1.029 183 V CA 0.374 62.599 62.300 -0.126 0.000 0.870 183 V CB 1.193 32.962 31.823 -0.090 0.000 0.984 183 V HN 1.109 nan 8.190 nan 0.000 0.451 184 T N 3.253 117.516 114.554 -0.485 0.000 2.985 184 T HA 0.329 4.679 4.350 0.000 0.000 0.266 184 T C 0.767 174.880 174.700 -0.979 0.000 1.076 184 T CA 0.682 62.206 62.100 -0.960 0.000 1.135 184 T CB 0.042 68.490 68.868 -0.699 0.000 0.890 184 T HN 1.117 nan 8.240 nan 0.000 0.480 185 G N -1.427 107.071 108.800 -0.503 0.000 2.687 185 G HA2 0.606 4.566 3.960 0.000 0.000 0.291 185 G HA3 0.606 4.566 3.960 0.000 0.000 0.291 185 G C -0.068 174.696 174.900 -0.228 0.000 1.420 185 G CA -0.221 44.639 45.100 -0.400 0.000 0.796 185 G HN 1.010 nan 8.290 nan 0.000 0.485 186 G N -0.450 108.258 108.800 -0.154 0.000 2.660 186 G HA2 0.021 3.981 3.960 0.000 0.000 0.215 186 G HA3 0.021 3.981 3.960 0.000 0.000 0.215 186 G C 1.062 175.907 174.900 -0.092 0.000 1.345 186 G CA 0.974 46.011 45.100 -0.104 0.000 0.877 186 G HN 1.658 nan 8.290 nan 0.000 0.549 187 R N -0.095 120.361 120.500 -0.072 0.000 2.092 187 R HA 0.002 4.343 4.340 0.000 0.000 0.231 187 R C 1.903 178.143 176.300 -0.100 0.000 1.119 187 R CA 1.799 57.858 56.100 -0.069 0.000 0.970 187 R CB -0.428 29.841 30.300 -0.052 0.000 0.864 187 R HN 0.455 nan 8.270 nan 0.000 0.440 188 N N 1.071 119.698 118.700 -0.122 0.000 2.512 188 N HA -0.057 4.683 4.740 0.000 0.000 0.183 188 N C -0.436 174.956 175.510 -0.196 0.000 1.073 188 N CA 0.841 53.785 53.050 -0.175 0.000 0.911 188 N CB -0.089 38.301 38.487 -0.163 0.000 0.964 188 N HN 0.293 nan 8.380 nan 0.000 0.447 189 T N 0.000 114.448 114.554 -0.177 0.000 2.897 189 T HA 0.107 4.457 4.350 0.000 0.000 0.304 189 T C 1.148 175.759 174.700 -0.147 0.000 1.051 189 T CA 0.936 62.915 62.100 -0.201 0.000 1.132 189 T CB 0.310 69.039 68.868 -0.231 0.000 1.066 189 T HN 0.429 nan 8.240 nan 0.000 0.518 190 G N 1.383 110.106 108.800 -0.128 0.000 2.143 190 G HA2 -0.218 3.742 3.960 0.000 0.000 0.249 190 G HA3 -0.218 3.742 3.960 0.000 0.000 0.249 190 G C 0.202 175.085 174.900 -0.029 0.000 0.981 190 G CA 0.079 45.157 45.100 -0.037 0.000 0.665 190 G HN 0.784 nan 8.290 nan 0.000 0.528 191 R N -0.399 120.064 120.500 -0.062 0.000 2.832 191 R HA 0.830 5.170 4.340 0.000 0.000 0.271 191 R C -0.420 175.905 176.300 0.042 0.000 0.996 191 R CA -0.420 55.648 56.100 -0.053 0.000 0.977 191 R CB 1.984 32.153 30.300 -0.220 0.000 1.168 191 R HN 0.271 nan 8.270 nan 0.000 0.482 192 V N 0.129 120.111 119.914 0.113 0.000 3.102 192 V HA 0.896 5.016 4.120 0.000 0.000 0.312 192 V C 0.214 176.461 176.094 0.255 0.000 1.135 192 V CA -0.550 61.858 62.300 0.179 0.000 1.022 192 V CB 2.244 34.165 31.823 0.164 0.000 1.056 192 V HN 0.954 nan 8.190 nan 0.000 0.436 193 G N 0.201 109.137 108.800 0.227 0.000 2.506 193 G HA2 0.619 4.579 3.960 0.000 0.000 0.292 193 G HA3 0.619 4.579 3.960 0.000 0.000 0.292 193 G C -1.430 173.520 174.900 0.084 0.000 1.425 193 G CA 0.006 45.213 45.100 0.178 0.000 0.788 193 G HN 1.269 nan 8.290 nan 0.000 0.490 194 V N -1.374 118.547 119.914 0.012 0.000 2.547 194 V HA 0.761 4.881 4.120 0.000 0.000 0.299 194 V C 0.196 176.255 176.094 -0.059 0.000 1.040 194 V CA -1.080 61.214 62.300 -0.010 0.000 0.913 194 V CB 1.339 33.152 31.823 -0.015 0.000 0.992 194 V HN 0.672 nan 8.190 nan 0.000 0.449 195 I N 3.853 124.383 120.570 -0.068 0.000 2.379 195 I HA 0.275 4.445 4.170 0.000 0.000 0.290 195 I C 1.323 177.382 176.117 -0.097 0.000 1.063 195 I CA -0.046 61.197 61.300 -0.095 0.000 1.351 195 I CB 1.083 38.972 38.000 -0.184 0.000 1.410 195 I HN 0.877 nan 8.210 nan 0.000 0.505 196 K N 4.882 125.236 120.400 -0.076 0.000 2.076 196 K HA 0.035 4.355 4.320 0.000 0.000 0.204 196 K C 0.665 177.233 176.600 -0.053 0.000 1.051 196 K CA 0.913 57.159 56.287 -0.068 0.000 0.949 196 K CB 0.339 32.794 32.500 -0.075 0.000 0.726 196 K HN 0.672 nan 8.250 nan 0.000 0.443 197 N N -0.594 118.104 118.700 -0.003 0.000 2.859 197 N HA 0.108 4.848 4.740 0.000 0.000 0.250 197 N C -2.032 173.560 175.510 0.137 0.000 1.341 197 N CA -0.653 52.404 53.050 0.012 0.000 0.881 197 N CB 1.651 40.110 38.487 -0.045 0.000 1.516 197 N HN 0.161 nan 8.380 nan 0.000 0.503 198 R N 0.683 121.269 120.500 0.143 0.000 2.599 198 R HA 0.598 4.938 4.340 0.000 0.000 0.295 198 R C -1.006 175.398 176.300 0.173 0.000 0.963 198 R CA -0.750 55.513 56.100 0.271 0.000 0.883 198 R CB 1.927 32.474 30.300 0.412 0.000 1.171 198 R HN 0.358 nan 8.270 nan 0.000 0.450 199 E N 2.824 123.146 120.200 0.204 0.000 2.171 199 E HA 0.229 4.579 4.350 0.000 0.000 0.271 199 E C -1.088 175.357 176.600 -0.258 0.000 0.916 199 E CA -1.068 55.370 56.400 0.064 0.000 0.774 199 E CB 2.259 32.193 29.700 0.391 0.000 1.128 199 E HN 0.584 nan 8.360 nan 0.000 0.403 200 K N 2.107 121.998 120.400 -0.847 0.000 2.259 200 K HA 0.635 4.955 4.320 0.000 0.000 0.249 200 K C -0.870 174.725 176.600 -1.675 0.000 0.942 200 K CA -0.688 54.793 56.287 -1.343 0.000 0.816 200 K CB 1.684 32.983 32.500 -2.001 0.000 1.155 200 K HN 0.461 nan 8.250 nan 0.000 0.428 201 H N -0.567 118.350 119.070 -0.255 0.000 3.220 201 H HA 0.365 4.921 4.556 0.000 0.000 0.299 201 H C -1.385 173.923 175.328 -0.034 0.000 1.604 201 H CA -1.167 54.819 56.048 -0.102 0.000 1.260 201 H CB 0.809 30.549 29.762 -0.037 0.000 1.846 201 H HN 0.525 nan 8.280 nan 0.000 0.632 202 K N 0.243 120.717 120.400 0.124 0.000 2.234 202 K HA 0.416 4.736 4.320 0.000 0.000 0.282 202 K C 0.852 177.519 176.600 0.111 0.000 1.039 202 K CA 0.746 57.087 56.287 0.089 0.000 0.928 202 K CB 0.444 32.984 32.500 0.066 0.000 1.039 202 K HN 0.807 nan 8.250 nan 0.000 0.470 203 G N 1.756 110.622 108.800 0.109 0.000 2.399 203 G HA2 -0.206 3.754 3.960 0.000 0.000 0.216 203 G HA3 -0.206 3.754 3.960 0.000 0.000 0.216 203 G C -0.257 174.719 174.900 0.125 0.000 1.096 203 G CA 0.149 45.307 45.100 0.097 0.000 0.650 203 G HN 0.823 nan 8.290 nan 0.000 0.512 204 S N -1.173 114.640 115.700 0.188 0.000 2.615 204 S HA 0.565 5.035 4.470 0.000 0.000 0.268 204 S C -1.295 173.536 174.600 0.385 0.000 1.146 204 S CA -0.782 57.555 58.200 0.229 0.000 0.818 204 S CB 1.097 64.377 63.200 0.134 0.000 1.111 204 S HN 0.514 nan 8.310 nan 0.000 0.465 205 F N 2.335 122.290 119.950 0.009 0.000 2.390 205 F HA 0.250 4.777 4.527 0.000 0.000 0.361 205 F C 1.689 177.526 175.800 0.061 0.000 1.124 205 F CA -0.597 57.407 58.000 0.007 0.000 1.149 205 F CB 0.808 39.791 39.000 -0.027 0.000 1.160 205 F HN 0.622 nan 8.300 nan 0.000 0.501 206 E N 1.408 121.813 120.200 0.341 0.000 2.031 206 E HA -0.091 4.259 4.350 0.000 0.000 0.193 206 E C 0.849 177.537 176.600 0.147 0.000 0.994 206 E CA 1.166 57.720 56.400 0.257 0.000 0.800 206 E CB -0.174 29.687 29.700 0.268 0.000 0.752 206 E HN 0.577 nan 8.360 nan 0.000 0.447 207 T N -1.526 113.123 114.554 0.157 0.000 2.903 207 T HA 0.558 4.908 4.350 0.000 0.000 0.299 207 T C -0.408 174.342 174.700 0.085 0.000 1.093 207 T CA -0.836 61.283 62.100 0.032 0.000 1.002 207 T CB 2.173 70.977 68.868 -0.106 0.000 1.127 207 T HN -0.019 nan 8.240 nan 0.000 0.488 208 I N 1.929 122.510 120.570 0.019 0.000 2.406 208 I HA 0.490 4.660 4.170 0.000 0.000 0.290 208 I C -1.287 174.789 176.117 -0.069 0.000 0.999 208 I CA -0.723 60.669 61.300 0.154 0.000 1.124 208 I CB 1.283 39.468 38.000 0.308 0.000 1.289 208 I HN 0.849 nan 8.210 nan 0.000 0.441 209 H N 5.039 124.134 119.070 0.041 0.000 2.472 209 H HA 0.654 5.210 4.556 0.000 0.000 0.338 209 H C -0.454 174.773 175.328 -0.168 0.000 1.133 209 H CA -0.404 55.601 56.048 -0.072 0.000 1.216 209 H CB 2.047 31.770 29.762 -0.065 0.000 1.497 209 H HN 0.279 nan 8.280 nan 0.000 0.500 210 V N 1.997 121.748 119.914 -0.271 0.000 2.715 210 V HA 0.086 4.206 4.120 0.000 0.000 0.310 210 V C 1.369 177.234 176.094 -0.381 0.000 1.054 210 V CA -0.659 61.394 62.300 -0.411 0.000 0.928 210 V CB 2.060 33.369 31.823 -0.856 0.000 1.007 210 V HN 0.920 nan 8.190 nan 0.000 0.437 211 E N 1.457 121.506 120.200 -0.252 0.000 2.047 211 E HA -0.156 4.194 4.350 0.000 0.000 0.191 211 E C 0.533 176.991 176.600 -0.236 0.000 0.987 211 E CA 1.247 57.531 56.400 -0.194 0.000 0.799 211 E CB 0.220 29.856 29.700 -0.106 0.000 0.752 211 E HN 0.858 nan 8.360 nan 0.000 0.449 212 D N -1.070 119.205 120.400 -0.209 0.000 2.340 212 D HA 0.540 5.180 4.640 0.000 0.000 0.251 212 D C -1.165 175.165 176.300 0.050 0.000 1.080 212 D CA 0.421 54.387 54.000 -0.055 0.000 0.971 212 D CB 1.439 42.247 40.800 0.013 0.000 1.137 212 D HN 0.263 nan 8.370 nan 0.000 0.475 213 A N 0.757 123.655 122.820 0.130 0.000 2.586 213 A HA 0.212 4.532 4.320 0.000 0.000 0.303 213 A C -1.460 176.206 177.584 0.137 0.000 0.915 213 A CA -0.819 51.337 52.037 0.198 0.000 0.626 213 A CB -0.354 18.816 19.000 0.283 0.000 1.331 213 A HN 0.480 nan 8.150 nan 0.000 0.424 214 L N 2.261 123.554 121.223 0.117 0.000 2.415 214 L HA 0.509 4.849 4.340 0.000 0.000 0.269 214 L C 1.241 178.171 176.870 0.100 0.000 1.244 214 L CA 1.130 56.024 54.840 0.090 0.000 1.113 214 L CB -0.951 41.148 42.059 0.066 0.000 1.352 214 L HN 1.867 nan 8.230 nan 0.000 0.433 215 G N 0.687 109.563 108.800 0.127 0.000 2.254 215 G HA2 -0.101 3.859 3.960 0.000 0.000 0.193 215 G HA3 -0.101 3.859 3.960 0.000 0.000 0.193 215 G C -1.343 173.705 174.900 0.248 0.000 1.233 215 G CA -0.623 44.561 45.100 0.140 0.000 1.290 215 G HN 0.447 nan 8.290 nan 0.000 0.517 216 H N 0.549 119.682 119.070 0.104 0.000 2.941 216 H HA 0.639 5.196 4.556 0.000 0.000 0.344 216 H C 0.506 175.961 175.328 0.211 0.000 1.235 216 H CA 0.300 56.422 56.048 0.124 0.000 1.149 216 H CB 1.401 31.214 29.762 0.085 0.000 1.885 216 H HN 0.864 nan 8.280 nan 0.000 0.558 217 Q N 1.627 121.209 119.800 -0.364 0.000 2.431 217 Q HA 0.086 4.426 4.340 0.000 0.000 0.349 217 Q C -1.207 174.804 176.000 0.018 0.000 1.119 217 Q CA 0.687 56.294 55.803 -0.327 0.000 1.065 217 Q CB -0.059 28.373 28.738 -0.510 0.000 1.149 217 Q HN 0.433 nan 8.270 nan 0.000 0.403 218 F N -1.247 118.680 119.950 -0.037 0.000 2.678 218 F HA 0.853 5.380 4.527 0.000 0.000 0.308 218 F C -1.724 174.061 175.800 -0.025 0.000 1.118 218 F CA -0.665 57.328 58.000 -0.011 0.000 0.959 218 F CB 0.923 39.916 39.000 -0.010 0.000 1.305 218 F HN 0.751 nan 8.300 nan 0.000 0.443 219 A N 1.000 123.888 122.820 0.114 0.000 2.515 219 A HA 0.971 5.291 4.320 0.000 0.000 0.296 219 A C -0.697 176.903 177.584 0.027 0.000 1.094 219 A CA -0.256 51.727 52.037 -0.090 0.000 0.718 219 A CB 1.698 20.399 19.000 -0.499 0.000 1.307 219 A HN 1.546 nan 8.150 nan 0.000 0.408 220 T N -1.247 113.303 114.554 -0.007 0.000 2.841 220 T HA 0.670 5.020 4.350 0.000 0.000 0.296 220 T C -0.339 174.350 174.700 -0.018 0.000 1.166 220 T CA -0.946 61.163 62.100 0.014 0.000 1.007 220 T CB 1.049 69.951 68.868 0.056 0.000 1.253 220 T HN 0.754 nan 8.240 nan 0.000 0.511 221 R N 0.317 120.807 120.500 -0.017 0.000 2.707 221 R HA 0.383 4.723 4.340 0.000 0.000 0.270 221 R C 1.355 177.634 176.300 -0.035 0.000 1.083 221 R CA -0.641 55.450 56.100 -0.015 0.000 1.182 221 R CB 0.403 30.697 30.300 -0.011 0.000 1.084 221 R HN 0.549 nan 8.270 nan 0.000 0.528 222 L N 1.034 122.219 121.223 -0.063 0.000 2.131 222 L HA -0.123 4.217 4.340 0.000 0.000 0.210 222 L C 2.384 179.170 176.870 -0.140 0.000 1.092 222 L CA 1.531 56.270 54.840 -0.167 0.000 0.759 222 L CB -0.688 41.220 42.059 -0.253 0.000 0.903 222 L HN 0.952 nan 8.230 nan 0.000 0.435 223 G N 0.462 109.212 108.800 -0.082 0.000 2.450 223 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 223 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 223 G C 1.229 176.093 174.900 -0.060 0.000 1.130 223 G CA 1.044 46.108 45.100 -0.061 0.000 0.760 223 G HN 0.450 nan 8.290 nan 0.000 0.557 224 N N -0.197 118.464 118.700 -0.065 0.000 2.331 224 N HA 0.016 4.756 4.740 0.000 0.000 0.180 224 N C 0.554 176.028 175.510 -0.060 0.000 1.019 224 N CA 0.273 53.274 53.050 -0.082 0.000 0.881 224 N CB -0.008 38.435 38.487 -0.073 0.000 0.972 224 N HN 0.191 nan 8.380 nan 0.000 0.435 225 V N 1.519 121.417 119.914 -0.028 0.000 2.455 225 V HA 0.170 4.290 4.120 0.000 0.000 0.273 225 V C -0.762 175.366 176.094 0.055 0.000 1.045 225 V CA -0.442 61.880 62.300 0.038 0.000 0.976 225 V CB 0.208 32.066 31.823 0.059 0.000 0.993 225 V HN 0.093 nan 8.190 nan 0.000 0.475 226 F N 4.128 124.051 119.950 -0.045 0.000 2.460 226 F HA 0.468 4.995 4.527 0.000 0.000 0.341 226 F C 0.423 176.239 175.800 0.027 0.000 1.130 226 F CA -0.273 57.699 58.000 -0.047 0.000 0.962 226 F CB 1.698 40.599 39.000 -0.164 0.000 1.171 226 F HN 0.478 nan 8.300 nan 0.000 0.436 227 T N 6.653 121.138 114.554 -0.115 0.000 2.907 227 T HA 0.376 4.726 4.350 0.000 0.000 0.298 227 T C 1.053 175.837 174.700 0.140 0.000 1.017 227 T CA -0.084 62.055 62.100 0.065 0.000 1.118 227 T CB 0.356 69.258 68.868 0.058 0.000 0.948 227 T HN 0.639 nan 8.240 nan 0.000 0.531 228 I N 1.769 122.460 120.570 0.202 0.000 4.655 228 I HA 0.603 4.773 4.170 0.000 0.000 0.333 228 I C 0.604 176.857 176.117 0.226 0.000 1.312 228 I CA -0.674 60.767 61.300 0.234 0.000 1.270 228 I CB 0.591 38.799 38.000 0.347 0.000 1.318 228 I HN 0.654 nan 8.210 nan 0.000 0.456 229 G N 1.368 110.265 108.800 0.162 0.000 2.703 229 G HA2 0.534 4.494 3.960 0.000 0.000 0.294 229 G HA3 0.534 4.494 3.960 0.000 0.000 0.294 229 G C -1.984 172.967 174.900 0.085 0.000 1.451 229 G CA -0.547 44.634 45.100 0.135 0.000 0.869 229 G HN 0.142 nan 8.290 nan 0.000 0.516 230 K N -0.537 119.903 120.400 0.066 0.000 2.283 230 K HA 0.677 4.997 4.320 0.000 0.000 0.257 230 K C 1.435 178.055 176.600 0.035 0.000 1.066 230 K CA -0.155 56.157 56.287 0.043 0.000 0.891 230 K CB 1.534 34.059 32.500 0.041 0.000 1.438 230 K HN 0.547 nan 8.250 nan 0.000 0.464 231 G N 0.547 109.361 108.800 0.022 0.000 2.418 231 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 231 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 231 G C 1.164 176.075 174.900 0.019 0.000 1.158 231 G CA 0.858 45.968 45.100 0.018 0.000 0.771 231 G HN 0.602 nan 8.290 nan 0.000 0.545 232 N N -0.143 118.569 118.700 0.020 0.000 2.171 232 N HA -0.011 4.729 4.740 0.000 0.000 0.184 232 N C 0.325 175.845 175.510 0.016 0.000 1.021 232 N CA 0.872 53.932 53.050 0.017 0.000 0.854 232 N CB 0.025 38.524 38.487 0.020 0.000 0.994 232 N HN 0.151 nan 8.380 nan 0.000 0.426 233 K N 0.031 120.446 120.400 0.026 0.000 2.535 233 K HA 0.477 4.797 4.320 0.000 0.000 0.250 233 K C -2.841 173.791 176.600 0.053 0.000 0.948 233 K CA -1.811 54.489 56.287 0.021 0.000 0.796 233 K CB 2.710 35.212 32.500 0.003 0.000 1.216 233 K HN -0.039 nan 8.250 nan 0.000 0.432 234 P HA 0.400 nan 4.420 nan 0.000 0.290 234 P C -0.968 176.443 177.300 0.185 0.000 1.307 234 P CA -0.505 62.667 63.100 0.120 0.000 0.948 234 P CB 1.301 33.051 31.700 0.082 0.000 1.312 235 W N 1.063 122.378 121.300 0.026 0.000 2.518 235 W HA 0.273 4.933 4.660 0.000 0.000 0.352 235 W C -1.152 175.389 176.519 0.036 0.000 0.952 235 W CA 0.121 57.485 57.345 0.030 0.000 1.624 235 W CB 0.494 29.997 29.460 0.071 0.000 1.135 235 W HN -0.112 nan 8.180 nan 0.000 0.540 236 V N 2.897 122.879 119.914 0.113 0.000 2.333 236 V HA 0.496 4.616 4.120 0.000 0.000 0.274 236 V C 0.202 176.262 176.094 -0.057 0.000 1.028 236 V CA -0.352 61.977 62.300 0.049 0.000 0.851 236 V CB 0.816 32.716 31.823 0.128 0.000 1.000 236 V HN 0.068 nan 8.190 nan 0.000 0.456 237 S N 5.581 121.194 115.700 -0.145 0.000 2.640 237 S HA 0.377 4.847 4.470 0.000 0.000 0.163 237 S C -0.760 173.752 174.600 -0.146 0.000 0.936 237 S CA -0.321 57.804 58.200 -0.126 0.000 1.081 237 S CB 0.308 63.422 63.200 -0.142 0.000 1.720 237 S HN 0.670 nan 8.310 nan 0.000 0.488 238 L N 2.078 123.240 121.223 -0.102 0.000 2.528 238 L HA 0.572 4.912 4.340 0.000 0.000 0.267 238 L C -2.831 174.018 176.870 -0.033 0.000 0.961 238 L CA -1.652 53.132 54.840 -0.094 0.000 0.866 238 L CB 1.905 43.890 42.059 -0.122 0.000 1.248 238 L HN 0.100 nan 8.230 nan 0.000 0.404 239 P HA 0.430 nan 4.420 nan 0.000 0.272 239 P C -1.471 175.834 177.300 0.007 0.000 1.240 239 P CA -0.348 62.749 63.100 -0.006 0.000 0.791 239 P CB 0.622 32.317 31.700 -0.009 0.000 0.978 240 K N -0.074 120.336 120.400 0.017 0.000 2.636 240 K HA 0.506 4.826 4.320 0.000 0.000 0.268 240 K C -0.111 176.501 176.600 0.020 0.000 0.958 240 K CA -0.392 55.910 56.287 0.025 0.000 0.875 240 K CB 1.610 34.128 32.500 0.030 0.000 1.382 240 K HN 0.683 nan 8.250 nan 0.000 0.405 241 G N 1.372 110.183 108.800 0.018 0.000 4.211 241 G HA2 -0.003 3.957 3.960 0.000 0.000 0.192 241 G HA3 -0.003 3.957 3.960 0.000 0.000 0.192 241 G C -0.214 174.683 174.900 -0.005 0.000 0.951 241 G CA -0.089 45.019 45.100 0.014 0.000 0.804 241 G HN 0.448 nan 8.290 nan 0.000 0.489 242 K N 0.000 120.398 120.400 -0.004 0.000 2.780 242 K HA 0.000 4.320 4.320 0.000 0.000 0.191 242 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 242 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 242 K HN 0.000 nan 8.250 nan 0.000 0.543