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 3n1p_1_B DATA FIRST_RESID 40 DATA SEQUENCE PPRKLVPLAY KQFSPNVPEK TLGASGRYEG KIARSSERFK ELTPNYNPDI DATA SEQUENCE IFKDEENTGA DRLMTQRCKD RLNSLAISVM NQWPGVKLRV TEGWDEDGHH DATA SEQUENCE SEESLHYEGR AVDITTSDRD RNKYGLLARL AVEAGFDWVY YESKAHVHCS DATA SEQUENCE VKS 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 40 P HA 0.000 nan 4.420 nan 0.000 0.216 40 P C 0.000 177.256 177.300 -0.073 0.000 1.155 40 P CA 0.000 63.072 63.100 -0.047 0.000 0.800 40 P CB 0.000 31.679 31.700 -0.035 0.000 0.726 41 P HA 0.089 nan 4.420 nan 0.000 0.267 41 P C -0.470 176.758 177.300 -0.119 0.000 1.195 41 P CA 0.066 63.073 63.100 -0.155 0.000 0.773 41 P CB 1.041 32.630 31.700 -0.185 0.000 0.837 42 R N 0.586 121.004 120.500 -0.137 0.000 2.778 42 R HA 0.523 4.866 4.340 0.005 0.000 0.277 42 R C -0.191 176.058 176.300 -0.084 0.000 0.977 42 R CA -1.234 54.811 56.100 -0.092 0.000 0.950 42 R CB 1.376 31.627 30.300 -0.081 0.000 1.165 42 R HN 0.382 nan 8.270 nan 0.000 0.474 43 K N 2.703 123.073 120.400 -0.051 0.000 2.312 43 K HA 0.361 4.684 4.320 0.005 0.000 0.287 43 K C -0.887 175.698 176.600 -0.025 0.000 1.062 43 K CA -0.453 55.814 56.287 -0.032 0.000 0.934 43 K CB 0.834 33.324 32.500 -0.017 0.000 1.027 43 K HN 0.469 nan 8.250 nan 0.000 0.478 44 L N 2.215 123.429 121.223 -0.016 0.000 2.283 44 L HA 0.466 4.809 4.340 0.005 0.000 0.259 44 L C -0.622 176.258 176.870 0.016 0.000 1.027 44 L CA -1.694 53.143 54.840 -0.005 0.000 0.828 44 L CB 2.385 44.436 42.059 -0.013 0.000 1.380 44 L HN 0.545 nan 8.230 nan 0.000 0.425 45 V N -0.775 119.151 119.914 0.019 0.000 2.318 45 V HA 0.410 4.533 4.120 0.005 0.000 0.271 45 V C -2.458 173.663 176.094 0.044 0.000 1.030 45 V CA -2.137 60.180 62.300 0.028 0.000 0.844 45 V CB 0.172 32.005 31.823 0.018 0.000 1.015 45 V HN 0.479 nan 8.190 nan 0.000 0.460 46 P HA 0.183 nan 4.420 nan 0.000 0.267 46 P C -0.124 177.234 177.300 0.096 0.000 1.200 46 P CA -0.032 63.127 63.100 0.099 0.000 0.772 46 P CB 0.572 32.343 31.700 0.118 0.000 0.855 47 L N 1.484 122.784 121.223 0.129 0.000 2.371 47 L HA 0.413 4.756 4.340 0.005 0.000 0.272 47 L C 0.926 177.916 176.870 0.200 0.000 1.124 47 L CA -0.675 54.247 54.840 0.137 0.000 0.816 47 L CB 0.693 42.839 42.059 0.144 0.000 1.129 47 L HN 0.423 nan 8.230 nan 0.000 0.448 48 A N 2.896 125.774 122.820 0.096 0.000 2.304 48 A HA 0.189 4.512 4.320 0.005 0.000 0.271 48 A C -0.715 176.821 177.584 -0.079 0.000 1.091 48 A CA -0.316 51.737 52.037 0.026 0.000 0.812 48 A CB 0.194 19.188 19.000 -0.010 0.000 1.056 48 A HN 0.573 nan 8.150 nan 0.000 0.489 49 Y N 1.474 121.491 120.300 -0.471 0.000 2.717 49 Y HA 0.131 4.684 4.550 0.004 0.000 0.330 49 Y C 1.018 176.724 175.900 -0.323 0.000 1.217 49 Y CA 1.030 58.624 58.100 -0.844 0.000 1.506 49 Y CB 0.271 38.288 38.460 -0.738 0.000 1.268 49 Y HN 0.833 nan 8.280 nan 0.000 0.561 50 K N 2.219 122.127 120.400 -0.819 0.000 3.512 50 K HA -0.298 4.025 4.320 0.005 0.000 0.309 50 K C -0.056 176.607 176.600 0.106 0.000 1.350 50 K CA 1.216 57.229 56.287 -0.457 0.000 0.960 50 K CB -1.255 30.916 32.500 -0.549 0.000 1.290 50 K HN 0.943 nan 8.250 nan 0.000 0.454 51 Q N 0.179 120.013 119.800 0.058 0.000 2.260 51 Q HA 0.495 4.838 4.340 0.005 0.000 0.242 51 Q C -0.442 175.683 176.000 0.209 0.000 0.932 51 Q CA -0.538 55.295 55.803 0.049 0.000 0.891 51 Q CB 0.632 29.341 28.738 -0.048 0.000 1.222 51 Q HN 0.115 nan 8.270 nan 0.000 0.453 52 F N -0.821 119.142 119.950 0.022 0.000 2.599 52 F HA 0.703 5.233 4.527 0.005 0.000 0.311 52 F C -0.930 174.768 175.800 -0.170 0.000 1.076 52 F CA -1.080 56.804 58.000 -0.193 0.000 0.937 52 F CB 1.916 40.672 39.000 -0.406 0.000 1.282 52 F HN 0.351 nan 8.300 nan 0.000 0.460 53 S N 2.272 117.893 115.700 -0.131 0.000 2.619 53 S HA 0.696 5.169 4.470 0.005 0.000 0.280 53 S C -3.045 171.576 174.600 0.035 0.000 1.150 53 S CA -1.387 56.797 58.200 -0.026 0.000 0.978 53 S CB 1.599 64.782 63.200 -0.030 0.000 1.041 53 S HN 0.452 nan 8.310 nan 0.000 0.485 54 P HA 0.192 nan 4.420 nan 0.000 0.271 54 P C -0.526 176.963 177.300 0.315 0.000 1.233 54 P CA -0.346 62.890 63.100 0.227 0.000 0.789 54 P CB 0.306 32.158 31.700 0.254 0.000 0.951 55 N N 0.926 119.732 118.700 0.176 0.000 3.103 55 N HA 0.193 4.936 4.740 0.005 0.000 0.305 55 N C -1.002 174.732 175.510 0.374 0.000 1.232 55 N CA -0.036 53.089 53.050 0.124 0.000 1.190 55 N CB -1.125 37.331 38.487 -0.051 0.000 1.461 55 N HN 0.162 nan 8.380 nan 0.000 0.538 56 V N -1.543 118.770 119.914 0.665 0.000 3.216 56 V HA 0.686 4.809 4.120 0.005 0.000 0.302 56 V C -2.776 173.508 176.094 0.318 0.000 1.286 56 V CA -2.376 60.188 62.300 0.440 0.000 1.048 56 V CB 1.491 33.451 31.823 0.228 0.000 1.081 56 V HN -0.038 nan 8.190 nan 0.000 0.442 57 P HA 0.114 nan 4.420 nan 0.000 0.266 57 P C 0.764 177.693 177.300 -0.619 0.000 1.193 57 P CA 0.357 63.251 63.100 -0.342 0.000 0.770 57 P CB 0.585 32.137 31.700 -0.247 0.000 0.836 58 E N 2.310 121.753 120.200 -1.262 0.000 2.110 58 E HA -0.226 4.127 4.350 0.005 0.000 0.193 58 E C 0.714 176.885 176.600 -0.715 0.000 0.988 58 E CA 1.131 56.521 56.400 -1.684 0.000 0.804 58 E CB 0.016 28.557 29.700 -1.932 0.000 0.745 58 E HN 0.198 nan 8.360 nan 0.000 0.458 59 K N 1.211 121.329 120.400 -0.470 0.000 2.522 59 K HA 0.033 4.356 4.320 0.005 0.000 0.194 59 K C 0.506 177.009 176.600 -0.162 0.000 1.026 59 K CA 0.411 56.552 56.287 -0.243 0.000 1.119 59 K CB 0.163 32.559 32.500 -0.175 0.000 0.856 59 K HN 0.262 nan 8.250 nan 0.000 0.513 60 T N -2.536 111.912 114.554 -0.177 0.000 2.874 60 T HA 0.313 4.666 4.350 0.005 0.000 0.281 60 T C 1.610 176.277 174.700 -0.054 0.000 0.994 60 T CA -0.745 61.302 62.100 -0.089 0.000 1.015 60 T CB 1.184 70.016 68.868 -0.061 0.000 1.028 60 T HN -0.074 nan 8.240 nan 0.000 0.523 61 L N 0.779 121.989 121.223 -0.021 0.000 2.201 61 L HA 0.105 4.448 4.340 0.005 0.000 0.212 61 L C 2.763 179.644 176.870 0.017 0.000 1.105 61 L CA 1.304 56.142 54.840 -0.003 0.000 0.775 61 L CB -0.797 41.264 42.059 0.002 0.000 0.913 61 L HN 1.017 nan 8.230 nan 0.000 0.440 62 G N -1.025 107.793 108.800 0.030 0.000 2.744 62 G HA2 0.169 4.132 3.960 0.005 0.000 0.211 62 G HA3 0.169 4.132 3.960 0.005 0.000 0.211 62 G C 1.015 175.976 174.900 0.101 0.000 1.143 62 G CA 0.761 45.899 45.100 0.063 0.000 0.788 62 G HN 0.451 nan 8.290 nan 0.000 0.534 63 A N -0.088 122.774 122.820 0.071 0.000 2.733 63 A HA 0.627 4.950 4.320 0.005 0.000 0.210 63 A C 1.905 179.535 177.584 0.077 0.000 2.062 63 A CA 0.965 53.071 52.037 0.115 0.000 1.765 63 A CB -0.203 18.765 19.000 -0.052 0.000 1.287 63 A HN 0.091 nan 8.150 nan 0.000 0.395 64 S N -0.992 114.694 115.700 -0.024 0.000 2.512 64 S HA 0.484 4.957 4.470 0.005 0.000 0.216 64 S C 0.736 175.325 174.600 -0.019 0.000 1.006 64 S CA 0.685 58.890 58.200 0.009 0.000 0.915 64 S CB 0.416 63.624 63.200 0.012 0.000 0.824 64 S HN 2.005 nan 8.310 nan 0.000 0.497 65 G N 1.928 110.697 108.800 -0.052 0.000 2.710 65 G HA2 -0.157 3.806 3.960 0.005 0.000 0.668 65 G HA3 -0.157 3.806 3.960 0.005 0.000 0.668 65 G C -0.761 174.117 174.900 -0.037 0.000 1.320 65 G CA -1.026 44.052 45.100 -0.036 0.000 0.860 65 G HN 0.322 nan 8.290 nan 0.000 0.538 66 R N -1.073 119.419 120.500 -0.014 0.000 2.637 66 R HA 0.408 4.751 4.340 0.005 0.000 0.269 66 R C -0.080 176.259 176.300 0.065 0.000 1.089 66 R CA -0.454 55.656 56.100 0.016 0.000 1.177 66 R CB 0.516 30.825 30.300 0.015 0.000 1.091 66 R HN 0.571 nan 8.270 nan 0.000 0.540 67 Y N 1.013 121.295 120.300 -0.031 0.000 2.377 67 Y HA -0.004 4.548 4.550 0.004 0.000 0.330 67 Y C 0.497 176.401 175.900 0.008 0.000 1.108 67 Y CA 0.367 58.465 58.100 -0.004 0.000 1.308 67 Y CB 0.777 39.239 38.460 0.004 0.000 1.216 67 Y HN 0.604 nan 8.280 nan 0.000 0.518 68 E N 3.568 123.492 120.200 -0.460 0.000 2.498 68 E HA 0.339 4.692 4.350 0.005 0.000 0.203 68 E C 0.174 176.534 176.600 -0.400 0.000 1.013 68 E CA 0.339 56.552 56.400 -0.311 0.000 0.927 68 E CB 0.514 30.104 29.700 -0.184 0.000 1.012 68 E HN 0.903 nan 8.360 nan 0.000 0.482 69 G N 1.946 110.230 108.800 -0.859 0.000 2.402 69 G HA2 -0.118 3.845 3.960 0.005 0.000 0.666 69 G HA3 -0.118 3.845 3.960 0.005 0.000 0.666 69 G C -1.351 173.341 174.900 -0.346 0.000 1.402 69 G CA -1.083 43.740 45.100 -0.462 0.000 0.920 69 G HN 0.007 nan 8.290 nan 0.000 0.651 70 K N 0.835 121.255 120.400 0.032 0.000 2.312 70 K HA 0.550 4.873 4.320 0.005 0.000 0.287 70 K C 0.423 177.130 176.600 0.179 0.000 1.062 70 K CA -0.576 55.826 56.287 0.191 0.000 0.934 70 K CB 0.278 32.852 32.500 0.123 0.000 1.027 70 K HN 0.387 nan 8.250 nan 0.000 0.478 71 I N 4.740 125.498 120.570 0.315 0.000 2.312 71 I HA 0.200 4.373 4.170 0.005 0.000 0.291 71 I C 0.365 176.829 176.117 0.579 0.000 1.031 71 I CA -0.411 61.118 61.300 0.382 0.000 1.293 71 I CB 1.275 39.499 38.000 0.373 0.000 1.403 71 I HN 0.720 nan 8.210 nan 0.000 0.484 72 A N 6.815 129.873 122.820 0.395 0.000 2.263 72 A HA 0.548 4.871 4.320 0.005 0.000 0.318 72 A C 1.192 178.955 177.584 0.300 0.000 1.111 72 A CA -0.583 51.699 52.037 0.408 0.000 0.901 72 A CB 0.776 19.890 19.000 0.189 0.000 1.280 72 A HN 0.756 nan 8.150 nan 0.000 0.503 73 R N 0.020 120.567 120.500 0.078 0.000 2.096 73 R HA -0.122 4.221 4.340 0.005 0.000 0.235 73 R C 2.197 178.204 176.300 -0.489 0.000 1.127 73 R CA 1.826 57.568 56.100 -0.597 0.000 0.968 73 R CB -0.322 29.710 30.300 -0.447 0.000 0.861 73 R HN 0.822 nan 8.270 nan 0.000 0.440 74 S N 0.221 115.818 115.700 -0.171 0.000 2.481 74 S HA 0.016 4.489 4.470 0.005 0.000 0.231 74 S C 0.871 175.450 174.600 -0.034 0.000 0.996 74 S CA -0.070 58.069 58.200 -0.103 0.000 0.942 74 S CB 0.077 63.248 63.200 -0.048 0.000 0.768 74 S HN -0.007 nan 8.310 nan 0.000 0.520 75 S N 2.332 118.048 115.700 0.027 0.000 2.549 75 S HA 0.080 4.553 4.470 0.005 0.000 0.286 75 S C 1.083 175.732 174.600 0.081 0.000 1.314 75 S CA -0.172 58.071 58.200 0.072 0.000 1.062 75 S CB 1.003 64.279 63.200 0.126 0.000 0.865 75 S HN 0.650 nan 8.310 nan 0.000 0.498 76 E N 3.068 123.298 120.200 0.050 0.000 2.160 76 E HA -0.209 4.144 4.350 0.005 0.000 0.195 76 E C 1.646 178.278 176.600 0.053 0.000 0.991 76 E CA 1.185 57.610 56.400 0.043 0.000 0.810 76 E CB 0.058 29.771 29.700 0.021 0.000 0.742 76 E HN 0.522 nan 8.360 nan 0.000 0.466 77 R N -0.745 119.786 120.500 0.051 0.000 2.299 77 R HA 0.002 4.345 4.340 0.005 0.000 0.197 77 R C 1.791 178.095 176.300 0.007 0.000 0.971 77 R CA 0.394 56.505 56.100 0.019 0.000 1.030 77 R CB -0.198 30.102 30.300 0.001 0.000 0.932 77 R HN 0.263 nan 8.270 nan 0.000 0.477 78 F N 1.859 121.751 119.950 -0.097 0.000 2.202 78 F HA -0.212 4.318 4.527 0.005 0.000 0.301 78 F C 1.258 176.947 175.800 -0.184 0.000 1.082 78 F CA 1.495 59.385 58.000 -0.183 0.000 1.313 78 F CB 0.266 39.164 39.000 -0.171 0.000 1.024 78 F HN -0.211 nan 8.300 nan 0.000 0.495 79 K N 0.720 121.131 120.400 0.017 0.000 2.504 79 K HA -0.065 4.258 4.320 0.005 0.000 0.195 79 K C 1.352 177.867 176.600 -0.143 0.000 1.036 79 K CA 0.826 57.087 56.287 -0.044 0.000 0.984 79 K CB -0.324 32.195 32.500 0.031 0.000 0.788 79 K HN 0.439 nan 8.250 nan 0.000 0.488 80 E N 0.147 120.243 120.200 -0.174 0.000 2.489 80 E HA 0.044 4.397 4.350 0.005 0.000 0.193 80 E C -0.320 176.146 176.600 -0.223 0.000 1.057 80 E CA 0.080 56.386 56.400 -0.157 0.000 0.866 80 E CB 0.169 29.801 29.700 -0.112 0.000 0.916 80 E HN 0.219 nan 8.360 nan 0.000 0.500 81 L N 2.299 123.294 121.223 -0.380 0.000 2.257 81 L HA 0.212 4.555 4.340 0.005 0.000 0.290 81 L C 0.282 176.933 176.870 -0.364 0.000 1.044 81 L CA -0.595 53.986 54.840 -0.432 0.000 0.810 81 L CB 1.062 42.679 42.059 -0.737 0.000 1.193 81 L HN -0.034 nan 8.230 nan 0.000 0.425 82 T N 1.092 115.509 114.554 -0.230 0.000 2.837 82 T HA 0.510 4.863 4.350 0.005 0.000 0.285 82 T C -2.607 171.986 174.700 -0.179 0.000 0.984 82 T CA -2.298 59.701 62.100 -0.168 0.000 1.049 82 T CB 1.453 70.262 68.868 -0.097 0.000 0.947 82 T HN 0.182 nan 8.240 nan 0.000 0.472 83 P HA 0.258 nan 4.420 nan 0.000 0.275 83 P C -0.515 176.606 177.300 -0.297 0.000 1.227 83 P CA -0.524 62.400 63.100 -0.292 0.000 0.781 83 P CB 0.395 31.924 31.700 -0.286 0.000 0.906 84 N N 2.258 120.711 118.700 -0.412 0.000 2.439 84 N HA 0.128 4.871 4.740 0.005 0.000 0.249 84 N C -1.032 174.236 175.510 -0.405 0.000 1.003 84 N CA -0.196 52.706 53.050 -0.248 0.000 0.942 84 N CB -0.020 38.452 38.487 -0.025 0.000 1.115 84 N HN 0.279 nan 8.380 nan 0.000 0.505 85 Y N 1.656 121.933 120.300 -0.038 0.000 2.774 85 Y HA 0.257 4.809 4.550 0.004 0.000 0.305 85 Y C 0.626 176.567 175.900 0.070 0.000 1.067 85 Y CA -0.779 57.314 58.100 -0.012 0.000 1.304 85 Y CB -0.313 38.131 38.460 -0.026 0.000 1.209 85 Y HN 0.468 nan 8.280 nan 0.000 0.543 86 N N 1.954 120.795 118.700 0.236 0.000 2.447 86 N HA 0.001 4.744 4.740 0.005 0.000 0.263 86 N C -1.846 173.790 175.510 0.210 0.000 1.226 86 N CA -1.218 51.954 53.050 0.204 0.000 0.906 86 N CB 1.393 39.995 38.487 0.191 0.000 1.060 86 N HN 0.085 nan 8.380 nan 0.000 0.468 87 P HA 0.013 nan 4.420 nan 0.000 0.223 87 P C -0.256 177.108 177.300 0.108 0.000 1.151 87 P CA 1.028 64.205 63.100 0.127 0.000 0.787 87 P CB 0.351 32.105 31.700 0.089 0.000 0.788 88 D N -0.606 119.850 120.400 0.094 0.000 2.427 88 D HA 0.197 4.840 4.640 0.005 0.000 0.224 88 D C 0.328 176.655 176.300 0.044 0.000 1.157 88 D CA 0.215 54.254 54.000 0.065 0.000 0.828 88 D CB 0.476 41.309 40.800 0.054 0.000 0.974 88 D HN 0.256 nan 8.370 nan 0.000 0.498 89 I N 1.267 121.871 120.570 0.057 0.000 2.447 89 I HA 0.304 4.477 4.170 0.005 0.000 0.287 89 I C -0.053 176.010 176.117 -0.090 0.000 1.023 89 I CA -0.750 60.508 61.300 -0.069 0.000 1.083 89 I CB 2.524 40.449 38.000 -0.125 0.000 1.245 89 I HN -0.338 nan 8.210 nan 0.000 0.434 90 I N 6.058 126.527 120.570 -0.168 0.000 2.337 90 I HA 0.222 4.395 4.170 0.005 0.000 0.291 90 I C -0.733 175.252 176.117 -0.220 0.000 1.046 90 I CA -0.110 61.138 61.300 -0.086 0.000 1.324 90 I CB 0.428 38.401 38.000 -0.045 0.000 1.409 90 I HN 0.350 nan 8.210 nan 0.000 0.494 91 F N 6.411 126.373 119.950 0.021 0.000 2.404 91 F HA 0.275 4.804 4.527 0.004 0.000 0.354 91 F C 1.376 177.189 175.800 0.021 0.000 1.122 91 F CA -0.456 57.554 58.000 0.016 0.000 1.080 91 F CB 1.378 40.382 39.000 0.006 0.000 1.131 91 F HN 0.438 nan 8.300 nan 0.000 0.471 92 K N 1.559 122.050 120.400 0.152 0.000 2.009 92 K HA -0.252 4.071 4.320 0.005 0.000 0.210 92 K C 0.409 177.079 176.600 0.116 0.000 1.049 92 K CA 1.946 58.293 56.287 0.100 0.000 0.929 92 K CB -0.164 32.373 32.500 0.062 0.000 0.714 92 K HN 0.748 nan 8.250 nan 0.000 0.440 93 D N 0.637 121.122 120.400 0.141 0.000 2.704 93 D HA -0.153 4.490 4.640 0.005 0.000 0.232 93 D C 0.627 176.977 176.300 0.083 0.000 1.183 93 D CA 0.991 55.059 54.000 0.115 0.000 0.647 93 D CB -0.683 40.185 40.800 0.114 0.000 1.013 93 D HN 0.617 nan 8.370 nan 0.000 0.415 94 E N 0.072 120.313 120.200 0.068 0.000 2.478 94 E HA -0.166 4.187 4.350 0.005 0.000 0.198 94 E C 1.081 177.709 176.600 0.047 0.000 1.046 94 E CA 0.969 57.398 56.400 0.048 0.000 0.870 94 E CB -0.079 29.639 29.700 0.029 0.000 0.818 94 E HN 0.592 nan 8.360 nan 0.000 0.527 95 E N 1.029 121.265 120.200 0.060 0.000 2.299 95 E HA 0.025 4.378 4.350 0.005 0.000 0.193 95 E C 0.168 176.807 176.600 0.065 0.000 0.998 95 E CA 0.342 56.780 56.400 0.062 0.000 0.851 95 E CB 0.005 29.751 29.700 0.077 0.000 0.795 95 E HN 0.174 nan 8.360 nan 0.000 0.492 96 N N -0.092 118.649 118.700 0.068 0.000 2.776 96 N HA -0.165 4.578 4.740 0.005 0.000 0.250 96 N C 0.385 175.941 175.510 0.075 0.000 1.112 96 N CA 1.512 54.602 53.050 0.066 0.000 0.733 96 N CB -1.793 36.727 38.487 0.055 0.000 1.097 96 N HN 0.484 nan 8.380 nan 0.000 0.558 97 T N -5.092 109.516 114.554 0.090 0.000 2.975 97 T HA 0.404 4.757 4.350 0.005 0.000 0.257 97 T C 1.270 176.036 174.700 0.111 0.000 1.003 97 T CA 1.103 63.269 62.100 0.110 0.000 0.932 97 T CB 0.774 69.729 68.868 0.144 0.000 1.087 97 T HN 0.690 nan 8.240 nan 0.000 0.512 98 G N 1.306 110.155 108.800 0.082 0.000 2.179 98 G HA2 -0.194 3.769 3.960 0.005 0.000 0.257 98 G HA3 -0.194 3.769 3.960 0.005 0.000 0.257 98 G C 1.108 176.030 174.900 0.037 0.000 1.010 98 G CA 0.257 45.369 45.100 0.020 0.000 0.736 98 G HN 1.121 nan 8.290 nan 0.000 0.513 99 A N -0.117 122.796 122.820 0.155 0.000 1.972 99 A HA 0.052 4.375 4.320 0.005 0.000 0.219 99 A C 2.058 179.789 177.584 0.244 0.000 1.169 99 A CA 2.187 54.411 52.037 0.311 0.000 0.635 99 A CB -0.278 18.946 19.000 0.374 0.000 0.810 99 A HN 0.406 nan 8.150 nan 0.000 0.446 100 D N -0.160 120.328 120.400 0.147 0.000 2.182 100 D HA -0.137 4.506 4.640 0.005 0.000 0.201 100 D C 2.053 178.393 176.300 0.067 0.000 0.986 100 D CA 1.110 55.220 54.000 0.184 0.000 0.847 100 D CB -0.338 40.635 40.800 0.289 0.000 0.942 100 D HN 0.510 nan 8.370 nan 0.000 0.467 101 R N -0.138 120.183 120.500 -0.300 0.000 2.235 101 R HA 0.075 4.418 4.340 0.005 0.000 0.213 101 R C 0.629 176.750 176.300 -0.298 0.000 1.059 101 R CA 0.144 55.844 56.100 -0.666 0.000 0.997 101 R CB -0.041 29.681 30.300 -0.963 0.000 0.884 101 R HN 0.180 nan 8.270 nan 0.000 0.462 102 L N 2.804 123.953 121.223 -0.124 0.000 2.361 102 L HA 0.243 4.586 4.340 0.005 0.000 0.278 102 L C 0.312 177.169 176.870 -0.022 0.000 1.113 102 L CA 0.166 54.930 54.840 -0.126 0.000 0.849 102 L CB 0.573 42.528 42.059 -0.173 0.000 1.155 102 L HN 0.163 nan 8.230 nan 0.000 0.452 103 M N 1.220 120.766 119.600 -0.090 0.000 3.419 103 M HA 0.479 4.962 4.480 0.005 0.000 0.287 103 M C -0.643 175.609 176.300 -0.080 0.000 1.333 103 M CA -0.936 54.350 55.300 -0.023 0.000 0.843 103 M CB 2.012 34.640 32.600 0.046 0.000 1.686 103 M HN 0.338 nan 8.290 nan 0.000 0.491 104 T N -1.742 112.786 114.554 -0.044 0.000 2.902 104 T HA 0.299 4.652 4.350 0.005 0.000 0.280 104 T C 0.631 175.299 174.700 -0.053 0.000 0.992 104 T CA -0.226 61.837 62.100 -0.062 0.000 1.015 104 T CB 1.678 70.519 68.868 -0.045 0.000 1.044 104 T HN 0.800 nan 8.240 nan 0.000 0.520 105 Q N 0.311 120.075 119.800 -0.060 0.000 2.181 105 Q HA -0.125 4.218 4.340 0.005 0.000 0.205 105 Q C 2.353 178.319 176.000 -0.056 0.000 0.980 105 Q CA 1.797 57.568 55.803 -0.053 0.000 0.862 105 Q CB -0.275 28.433 28.738 -0.050 0.000 0.905 105 Q HN 0.788 nan 8.270 nan 0.000 0.429 106 R N -1.249 119.215 120.500 -0.060 0.000 2.057 106 R HA -0.087 4.256 4.340 0.005 0.000 0.229 106 R C 2.418 178.647 176.300 -0.118 0.000 1.136 106 R CA 1.362 57.412 56.100 -0.082 0.000 0.952 106 R CB -0.921 29.339 30.300 -0.066 0.000 0.848 106 R HN 0.464 nan 8.270 nan 0.000 0.430 107 C N 1.349 120.606 119.300 -0.071 0.000 2.411 107 C HA -0.084 4.379 4.460 0.005 0.000 0.279 107 C C 2.641 177.608 174.990 -0.039 0.000 1.288 107 C CA 1.183 60.177 59.018 -0.039 0.000 1.764 107 C CB -0.766 27.008 27.740 0.056 0.000 1.974 107 C HN 0.516 nan 8.230 nan 0.000 0.498 108 K N 0.087 120.468 120.400 -0.032 0.000 2.062 108 K HA -0.110 4.213 4.320 0.005 0.000 0.205 108 K C 1.624 178.202 176.600 -0.037 0.000 1.051 108 K CA 1.931 58.214 56.287 -0.006 0.000 0.941 108 K CB -0.204 32.288 32.500 -0.013 0.000 0.719 108 K HN 0.447 nan 8.250 nan 0.000 0.440 109 D N 0.443 120.795 120.400 -0.081 0.000 2.097 109 D HA -0.121 4.522 4.640 0.005 0.000 0.197 109 D C 2.052 178.260 176.300 -0.153 0.000 0.984 109 D CA 1.063 55.008 54.000 -0.093 0.000 0.826 109 D CB -0.119 40.625 40.800 -0.094 0.000 0.973 109 D HN 0.057 nan 8.370 nan 0.000 0.460 110 R N 0.256 120.571 120.500 -0.308 0.000 2.081 110 R HA -0.042 4.301 4.340 0.005 0.000 0.235 110 R C 2.182 178.254 176.300 -0.380 0.000 1.131 110 R CA 0.335 56.088 56.100 -0.578 0.000 0.960 110 R CB -0.950 28.561 30.300 -1.315 0.000 0.856 110 R HN 0.175 nan 8.270 nan 0.000 0.436 111 L N 0.687 121.824 121.223 -0.143 0.000 2.027 111 L HA -0.089 4.254 4.340 0.005 0.000 0.206 111 L C 1.407 178.340 176.870 0.104 0.000 1.074 111 L CA 1.755 56.712 54.840 0.194 0.000 0.745 111 L CB -0.561 41.639 42.059 0.236 0.000 0.898 111 L HN 0.118 nan 8.230 nan 0.000 0.433 112 N N -0.597 118.132 118.700 0.048 0.000 2.205 112 N HA -0.163 4.580 4.740 0.005 0.000 0.186 112 N C 1.953 177.482 175.510 0.031 0.000 1.015 112 N CA 1.465 54.542 53.050 0.046 0.000 0.862 112 N CB -0.316 38.190 38.487 0.032 0.000 0.986 112 N HN 0.604 nan 8.380 nan 0.000 0.429 113 S N -0.635 115.072 115.700 0.011 0.000 2.501 113 S HA 0.064 4.537 4.470 0.005 0.000 0.220 113 S C 1.752 176.372 174.600 0.033 0.000 0.997 113 S CA -0.093 58.112 58.200 0.008 0.000 0.919 113 S CB -0.129 63.060 63.200 -0.018 0.000 0.778 113 S HN 0.167 nan 8.310 nan 0.000 0.523 114 L N 2.069 123.337 121.223 0.074 0.000 2.156 114 L HA 0.392 4.735 4.340 0.005 0.000 0.208 114 L C 2.515 179.426 176.870 0.068 0.000 1.095 114 L CA 1.361 56.263 54.840 0.104 0.000 0.770 114 L CB -1.195 40.992 42.059 0.213 0.000 0.914 114 L HN 0.335 nan 8.230 nan 0.000 0.439 115 A N -0.146 122.709 122.820 0.059 0.000 1.972 115 A HA -0.163 4.160 4.320 0.005 0.000 0.219 115 A C 2.211 179.819 177.584 0.039 0.000 1.169 115 A CA 2.075 54.138 52.037 0.043 0.000 0.635 115 A CB -0.779 18.245 19.000 0.040 0.000 0.810 115 A HN 0.527 nan 8.150 nan 0.000 0.446 116 I N -1.390 119.198 120.570 0.030 0.000 2.406 116 I HA -0.137 4.036 4.170 0.005 0.000 0.249 116 I C 2.693 178.811 176.117 0.001 0.000 1.122 116 I CA 1.230 62.540 61.300 0.016 0.000 1.431 116 I CB -0.331 37.674 38.000 0.009 0.000 1.087 116 I HN 0.321 nan 8.210 nan 0.000 0.424 117 S N 0.558 116.257 115.700 -0.001 0.000 2.382 117 S HA -0.117 4.356 4.470 0.005 0.000 0.228 117 S C 2.063 176.625 174.600 -0.063 0.000 1.027 117 S CA 1.171 59.351 58.200 -0.034 0.000 0.991 117 S CB -0.117 63.073 63.200 -0.017 0.000 0.823 117 S HN 0.222 nan 8.310 nan 0.000 0.469 118 V N 1.872 121.792 119.914 0.010 0.000 2.379 118 V HA -0.112 4.011 4.120 0.005 0.000 0.245 118 V C 2.301 178.457 176.094 0.104 0.000 1.044 118 V CA 1.860 64.214 62.300 0.091 0.000 1.036 118 V CB -0.571 31.369 31.823 0.194 0.000 0.664 118 V HN 0.514 nan 8.190 nan 0.000 0.453 119 M N 0.383 120.026 119.600 0.072 0.000 2.229 119 M HA -0.149 4.334 4.480 0.005 0.000 0.264 119 M C 2.037 178.348 176.300 0.018 0.000 1.063 119 M CA 1.928 57.269 55.300 0.069 0.000 1.114 119 M CB -0.651 31.979 32.600 0.050 0.000 1.387 119 M HN 0.406 nan 8.290 nan 0.000 0.420 120 N N 0.073 118.752 118.700 -0.035 0.000 2.354 120 N HA -0.166 4.577 4.740 0.005 0.000 0.179 120 N C 1.685 177.103 175.510 -0.152 0.000 1.021 120 N CA 0.988 53.995 53.050 -0.072 0.000 0.887 120 N CB 0.144 38.588 38.487 -0.072 0.000 0.974 120 N HN 0.206 nan 8.380 nan 0.000 0.437 121 Q N -0.683 118.950 119.800 -0.279 0.000 2.033 121 Q HA 0.057 4.400 4.340 0.005 0.000 0.196 121 Q C -0.444 175.215 176.000 -0.570 0.000 0.970 121 Q CA 1.086 56.525 55.803 -0.608 0.000 0.828 121 Q CB 0.148 28.180 28.738 -1.176 0.000 0.895 121 Q HN 0.321 nan 8.270 nan 0.000 0.440 122 W N 1.794 123.098 121.300 0.006 0.000 2.317 122 W HA 0.401 5.064 4.660 0.006 0.000 0.290 122 W C -2.418 174.105 176.519 0.006 0.000 0.937 122 W CA -2.587 54.763 57.345 0.007 0.000 1.790 122 W CB 0.328 29.794 29.460 0.010 0.000 1.847 122 W HN 0.077 nan 8.180 nan 0.000 0.411 123 P HA 0.025 nan 4.420 nan 0.000 0.258 123 P C 1.071 178.436 177.300 0.109 0.000 1.172 123 P CA 1.948 65.107 63.100 0.099 0.000 0.762 123 P CB 0.358 32.093 31.700 0.059 0.000 0.764 124 G N 1.352 110.208 108.800 0.093 0.000 2.184 124 G HA2 -0.149 3.814 3.960 0.005 0.000 0.206 124 G HA3 -0.149 3.814 3.960 0.005 0.000 0.206 124 G C -0.184 174.762 174.900 0.077 0.000 0.995 124 G CA -0.302 44.843 45.100 0.074 0.000 0.651 124 G HN 0.525 nan 8.290 nan 0.000 0.511 125 V N 1.224 121.208 119.914 0.116 0.000 2.540 125 V HA 0.642 4.765 4.120 0.005 0.000 0.302 125 V C 0.138 176.300 176.094 0.113 0.000 1.035 125 V CA -0.814 61.548 62.300 0.103 0.000 0.873 125 V CB 1.857 33.754 31.823 0.123 0.000 0.992 125 V HN 0.285 nan 8.190 nan 0.000 0.428 126 K N 2.515 122.951 120.400 0.060 0.000 2.238 126 K HA 0.647 4.970 4.320 0.005 0.000 0.239 126 K C -0.960 175.650 176.600 0.016 0.000 0.987 126 K CA -1.051 55.263 56.287 0.045 0.000 0.857 126 K CB 2.228 34.741 32.500 0.021 0.000 1.154 126 K HN 0.459 nan 8.250 nan 0.000 0.439 127 L N 1.750 122.972 121.223 -0.003 0.000 2.416 127 L HA 0.222 4.565 4.340 0.005 0.000 0.272 127 L C -0.271 176.517 176.870 -0.137 0.000 1.161 127 L CA 0.509 55.315 54.840 -0.056 0.000 0.845 127 L CB 0.445 42.474 42.059 -0.049 0.000 1.119 127 L HN 0.543 nan 8.230 nan 0.000 0.464 128 R N 3.828 124.228 120.500 -0.166 0.000 2.534 128 R HA 0.701 5.044 4.340 0.005 0.000 0.301 128 R C -1.847 174.307 176.300 -0.244 0.000 0.961 128 R CA -0.754 55.225 56.100 -0.203 0.000 0.871 128 R CB 1.663 31.887 30.300 -0.125 0.000 1.170 128 R HN 0.565 nan 8.270 nan 0.000 0.446 129 V N 3.907 123.623 119.914 -0.330 0.000 2.398 129 V HA 0.223 4.346 4.120 0.005 0.000 0.286 129 V C 1.024 177.069 176.094 -0.081 0.000 1.026 129 V CA -0.309 61.847 62.300 -0.240 0.000 0.868 129 V CB 1.556 33.160 31.823 -0.364 0.000 0.982 129 V HN 1.066 nan 8.190 nan 0.000 0.443 130 T N 0.151 114.678 114.554 -0.045 0.000 3.015 130 T HA 0.302 4.655 4.350 0.005 0.000 0.250 130 T C 0.346 175.057 174.700 0.018 0.000 1.057 130 T CA 0.059 62.153 62.100 -0.010 0.000 1.066 130 T CB 0.457 69.303 68.868 -0.035 0.000 0.959 130 T HN 0.504 nan 8.240 nan 0.000 0.488 131 E N 0.170 120.387 120.200 0.029 0.000 2.311 131 E HA 0.531 4.884 4.350 0.005 0.000 0.281 131 E C -0.290 176.404 176.600 0.157 0.000 0.905 131 E CA -0.446 55.983 56.400 0.049 0.000 0.778 131 E CB 1.987 31.625 29.700 -0.103 0.000 1.240 131 E HN 0.330 nan 8.360 nan 0.000 0.410 132 G N 1.484 110.401 108.800 0.196 0.000 3.410 132 G HA2 0.231 4.194 3.960 0.005 0.000 0.189 132 G HA3 0.231 4.194 3.960 0.005 0.000 0.189 132 G C -0.686 174.379 174.900 0.275 0.000 1.404 132 G CA -0.500 44.750 45.100 0.250 0.000 0.898 132 G HN 0.429 nan 8.290 nan 0.000 0.650 133 W N 1.499 122.847 121.300 0.080 0.000 2.170 133 W HA 0.461 5.124 4.660 0.006 0.000 0.342 133 W C -0.714 175.857 176.519 0.087 0.000 1.294 133 W CA 0.355 57.740 57.345 0.067 0.000 1.246 133 W CB 0.764 30.244 29.460 0.033 0.000 1.156 133 W HN 0.350 nan 8.180 nan 0.000 0.572 134 D N 2.565 122.410 120.400 -0.926 0.000 2.738 134 D HA 0.205 4.848 4.640 0.005 0.000 0.237 134 D C -0.273 175.434 176.300 -0.987 0.000 1.123 134 D CA -0.448 53.087 54.000 -0.776 0.000 0.856 134 D CB 1.633 42.148 40.800 -0.474 0.000 1.552 134 D HN 0.586 nan 8.370 nan 0.000 0.480 135 E N 1.591 121.407 120.200 -0.638 0.000 2.789 135 E HA 0.190 4.543 4.350 0.005 0.000 0.217 135 E C -0.308 176.253 176.600 -0.064 0.000 0.970 135 E CA -0.344 55.862 56.400 -0.324 0.000 1.201 135 E CB 0.414 29.935 29.700 -0.298 0.000 1.069 135 E HN 0.230 nan 8.360 nan 0.000 0.499 136 D N 1.413 121.806 120.400 -0.012 0.000 2.216 136 D HA 0.031 4.674 4.640 0.005 0.000 0.208 136 D C 1.272 177.637 176.300 0.108 0.000 0.960 136 D CA 1.576 55.617 54.000 0.070 0.000 0.861 136 D CB 0.550 41.427 40.800 0.128 0.000 0.985 136 D HN 0.421 nan 8.370 nan 0.000 0.493 137 G N 1.755 110.645 108.800 0.149 0.000 2.140 137 G HA2 -0.206 3.757 3.960 0.005 0.000 0.211 137 G HA3 -0.206 3.757 3.960 0.005 0.000 0.211 137 G C 0.539 175.519 174.900 0.134 0.000 1.013 137 G CA 0.310 45.528 45.100 0.197 0.000 0.705 137 G HN 0.555 nan 8.290 nan 0.000 0.508 138 H N -0.709 118.367 119.070 0.009 0.000 2.526 138 H HA 0.241 4.799 4.556 0.004 0.000 0.274 138 H C 0.095 175.290 175.328 -0.222 0.000 0.999 138 H CA 0.231 56.202 56.048 -0.128 0.000 1.157 138 H CB 0.200 29.831 29.762 -0.218 0.000 1.407 138 H HN 0.540 nan 8.280 nan 0.000 0.568 139 H N 1.931 120.875 119.070 -0.210 0.000 2.467 139 H HA 0.146 4.705 4.556 0.006 0.000 0.331 139 H C 0.347 175.709 175.328 0.056 0.000 1.120 139 H CA -0.272 55.668 56.048 -0.180 0.000 1.270 139 H CB 1.875 31.319 29.762 -0.530 0.000 1.466 139 H HN 0.319 nan 8.280 nan 0.000 0.504 140 S N 2.590 118.374 115.700 0.141 0.000 2.563 140 S HA -0.040 4.433 4.470 0.005 0.000 0.294 140 S C 0.203 174.873 174.600 0.117 0.000 1.279 140 S CA -0.628 57.629 58.200 0.095 0.000 1.069 140 S CB 0.259 63.483 63.200 0.039 0.000 0.828 140 S HN 0.547 nan 8.310 nan 0.000 0.497 141 E N 2.056 122.293 120.200 0.061 0.000 2.534 141 E HA -0.064 4.289 4.350 0.005 0.000 0.264 141 E C 0.354 176.835 176.600 -0.198 0.000 0.981 141 E CA 0.573 56.960 56.400 -0.020 0.000 0.948 141 E CB -0.007 29.655 29.700 -0.064 0.000 0.934 141 E HN 0.801 nan 8.360 nan 0.000 0.459 142 E N -0.219 119.677 120.200 -0.506 0.000 2.957 142 E HA -0.194 4.159 4.350 0.005 0.000 0.287 142 E C -0.596 175.554 176.600 -0.751 0.000 0.976 142 E CA 0.252 55.799 56.400 -1.421 0.000 0.907 142 E CB -1.374 27.814 29.700 -0.853 0.000 1.456 142 E HN 0.344 nan 8.360 nan 0.000 0.421 143 S N 0.150 115.741 115.700 -0.182 0.000 2.548 143 S HA 0.275 4.748 4.470 0.005 0.000 0.277 143 S C 1.224 175.877 174.600 0.089 0.000 1.315 143 S CA -0.460 57.709 58.200 -0.051 0.000 1.050 143 S CB 0.656 63.765 63.200 -0.152 0.000 0.918 143 S HN 0.342 nan 8.310 nan 0.000 0.497 144 L N 4.810 126.073 121.223 0.067 0.000 2.622 144 L HA -0.021 4.322 4.340 0.005 0.000 0.233 144 L C 1.836 178.674 176.870 -0.054 0.000 1.156 144 L CA 0.446 55.343 54.840 0.094 0.000 0.866 144 L CB -0.512 41.575 42.059 0.048 0.000 0.980 144 L HN 0.792 nan 8.230 nan 0.000 0.448 145 H N -1.110 117.842 119.070 -0.197 0.000 2.428 145 H HA -0.104 4.456 4.556 0.007 0.000 0.296 145 H C 1.696 176.855 175.328 -0.280 0.000 1.062 145 H CA 1.351 57.170 56.048 -0.381 0.000 1.350 145 H CB 0.123 29.315 29.762 -0.950 0.000 1.403 145 H HN 0.324 nan 8.280 nan 0.000 0.533 146 Y N 1.074 121.420 120.300 0.078 0.000 2.616 146 Y HA -0.033 4.519 4.550 0.003 0.000 0.296 146 Y C 1.516 177.610 175.900 0.324 0.000 1.154 146 Y CA 0.518 58.675 58.100 0.094 0.000 1.325 146 Y CB 0.142 38.709 38.460 0.179 0.000 1.007 146 Y HN 0.277 nan 8.280 nan 0.000 0.542 147 E N -1.204 119.238 120.200 0.404 0.000 2.538 147 E HA 0.225 4.578 4.350 0.005 0.000 0.207 147 E C 1.314 178.077 176.600 0.271 0.000 1.002 147 E CA 0.309 56.890 56.400 0.302 0.000 0.952 147 E CB 0.458 30.235 29.700 0.128 0.000 1.031 147 E HN 0.354 nan 8.360 nan 0.000 0.476 148 G N 2.612 111.652 108.800 0.401 0.000 2.283 148 G HA2 -0.353 3.610 3.960 0.005 0.000 0.280 148 G HA3 -0.353 3.610 3.960 0.005 0.000 0.280 148 G C 0.781 175.744 174.900 0.105 0.000 1.029 148 G CA 0.486 45.753 45.100 0.278 0.000 0.840 148 G HN 0.250 nan 8.290 nan 0.000 0.505 149 R N -0.638 119.898 120.500 0.060 0.000 2.432 149 R HA 0.528 4.870 4.340 0.005 0.000 0.260 149 R C 0.891 177.175 176.300 -0.026 0.000 0.935 149 R CA 0.769 56.885 56.100 0.026 0.000 1.080 149 R CB 0.639 30.959 30.300 0.034 0.000 1.155 149 R HN 0.617 nan 8.270 nan 0.000 0.531 150 A N 0.536 123.263 122.820 -0.155 0.000 2.515 150 A HA 0.668 4.991 4.320 0.005 0.000 0.296 150 A C -0.909 176.463 177.584 -0.354 0.000 1.094 150 A CA -0.644 51.158 52.037 -0.392 0.000 0.718 150 A CB 1.834 20.385 19.000 -0.748 0.000 1.307 150 A HN -0.016 nan 8.150 nan 0.000 0.408 151 V N -1.131 118.596 119.914 -0.312 0.000 2.888 151 V HA 0.665 4.788 4.120 0.005 0.000 0.309 151 V C -1.634 174.428 176.094 -0.053 0.000 1.114 151 V CA -0.987 61.282 62.300 -0.051 0.000 0.940 151 V CB 2.040 33.849 31.823 -0.024 0.000 1.021 151 V HN 0.684 nan 8.190 nan 0.000 0.426 152 D N 4.361 124.807 120.400 0.077 0.000 2.274 152 D HA 0.666 5.309 4.640 0.005 0.000 0.239 152 D C -0.083 176.159 176.300 -0.096 0.000 1.104 152 D CA 0.189 54.157 54.000 -0.054 0.000 0.840 152 D CB 1.810 42.420 40.800 -0.317 0.000 1.100 152 D HN 0.882 nan 8.370 nan 0.000 0.477 153 I N -0.988 119.508 120.570 -0.123 0.000 2.740 153 I HA 0.753 4.926 4.170 0.005 0.000 0.303 153 I C 0.061 176.004 176.117 -0.290 0.000 1.044 153 I CA -0.712 60.470 61.300 -0.197 0.000 1.064 153 I CB 2.435 40.290 38.000 -0.241 0.000 1.249 153 I HN 0.255 nan 8.210 nan 0.000 0.433 154 T N 0.226 114.593 114.554 -0.311 0.000 2.654 154 T HA 0.489 4.842 4.350 0.005 0.000 0.289 154 T C -0.341 174.167 174.700 -0.321 0.000 1.062 154 T CA -0.636 61.171 62.100 -0.489 0.000 1.041 154 T CB 1.626 70.355 68.868 -0.232 0.000 1.417 154 T HN 0.665 nan 8.240 nan 0.000 0.510 155 T N 1.606 116.024 114.554 -0.226 0.000 2.829 155 T HA 0.433 4.786 4.350 0.005 0.000 0.282 155 T C 1.652 176.316 174.700 -0.060 0.000 0.990 155 T CA 0.041 62.067 62.100 -0.124 0.000 1.028 155 T CB 1.308 70.075 68.868 -0.169 0.000 0.951 155 T HN 0.865 nan 8.240 nan 0.000 0.460 156 S N 2.193 117.859 115.700 -0.057 0.000 2.423 156 S HA -0.213 4.260 4.470 0.005 0.000 0.238 156 S C 1.406 175.990 174.600 -0.026 0.000 1.028 156 S CA 1.813 59.992 58.200 -0.035 0.000 1.000 156 S CB -0.386 62.801 63.200 -0.022 0.000 0.797 156 S HN 0.871 nan 8.310 nan 0.000 0.487 157 D N -0.182 120.192 120.400 -0.042 0.000 2.350 157 D HA 0.110 4.753 4.640 0.005 0.000 0.213 157 D C 0.726 177.005 176.300 -0.035 0.000 1.031 157 D CA -0.098 53.875 54.000 -0.044 0.000 0.861 157 D CB -0.383 40.374 40.800 -0.070 0.000 0.926 157 D HN 0.180 nan 8.370 nan 0.000 0.520 158 R N -0.397 120.107 120.500 0.007 0.000 3.875 158 R HA -0.178 4.165 4.340 0.005 0.000 0.321 158 R C -0.706 175.561 176.300 -0.055 0.000 1.196 158 R CA 0.686 56.822 56.100 0.060 0.000 0.868 158 R CB -2.932 27.384 30.300 0.027 0.000 1.333 158 R HN 0.317 nan 8.270 nan 0.000 0.522 159 D N 0.304 120.646 120.400 -0.097 0.000 2.416 159 D HA 0.086 4.729 4.640 0.005 0.000 0.240 159 D C 0.947 177.020 176.300 -0.379 0.000 1.250 159 D CA -0.018 53.856 54.000 -0.210 0.000 0.967 159 D CB 0.375 41.049 40.800 -0.210 0.000 1.059 159 D HN 0.238 nan 8.370 nan 0.000 0.512 160 R N 2.334 122.449 120.500 -0.643 0.000 2.200 160 R HA -0.106 4.237 4.340 0.005 0.000 0.234 160 R C 1.267 177.249 176.300 -0.529 0.000 1.127 160 R CA 0.691 56.095 56.100 -1.159 0.000 0.989 160 R CB -0.027 29.793 30.300 -0.801 0.000 0.869 160 R HN 0.450 nan 8.270 nan 0.000 0.459 161 N N 0.954 119.486 118.700 -0.280 0.000 2.443 161 N HA -0.140 4.603 4.740 0.005 0.000 0.184 161 N C 0.954 176.441 175.510 -0.037 0.000 1.037 161 N CA 1.082 54.063 53.050 -0.115 0.000 0.896 161 N CB 0.064 38.496 38.487 -0.092 0.000 0.959 161 N HN 0.332 nan 8.380 nan 0.000 0.442 162 K N -0.415 119.933 120.400 -0.088 0.000 2.393 162 K HA 0.060 4.383 4.320 0.005 0.000 0.193 162 K C 0.984 177.686 176.600 0.169 0.000 1.026 162 K CA 0.012 56.251 56.287 -0.081 0.000 1.064 162 K CB 0.169 32.294 32.500 -0.624 0.000 0.833 162 K HN 0.081 nan 8.250 nan 0.000 0.521 163 Y N 0.717 120.958 120.300 -0.098 0.000 2.242 163 Y HA -0.058 4.494 4.550 0.004 0.000 0.291 163 Y C 2.484 178.296 175.900 -0.148 0.000 1.137 163 Y CA 0.793 58.784 58.100 -0.182 0.000 1.181 163 Y CB -1.145 37.142 38.460 -0.288 0.000 0.989 163 Y HN 0.092 nan 8.280 nan 0.000 0.527 164 G N 0.292 109.247 108.800 0.258 0.000 2.514 164 G HA2 -0.252 3.711 3.960 0.005 0.000 0.217 164 G HA3 -0.252 3.711 3.960 0.005 0.000 0.217 164 G C 1.833 176.838 174.900 0.176 0.000 1.198 164 G CA 1.254 46.519 45.100 0.274 0.000 0.780 164 G HN 0.360 nan 8.290 nan 0.000 0.565 165 L N -0.267 121.091 121.223 0.225 0.000 2.012 165 L HA -0.099 4.244 4.340 0.005 0.000 0.210 165 L C 2.749 179.750 176.870 0.219 0.000 1.073 165 L CA 0.806 55.788 54.840 0.238 0.000 0.748 165 L CB -0.579 41.720 42.059 0.401 0.000 0.891 165 L HN 0.237 nan 8.230 nan 0.000 0.431 166 L N 0.338 121.732 121.223 0.285 0.000 2.043 166 L HA -0.242 4.101 4.340 0.005 0.000 0.212 166 L C 2.632 179.505 176.870 0.004 0.000 1.075 166 L CA 2.163 57.104 54.840 0.168 0.000 0.752 166 L CB -0.795 41.265 42.059 0.002 0.000 0.891 166 L HN 0.191 nan 8.230 nan 0.000 0.432 167 A N -0.595 122.192 122.820 -0.055 0.000 1.877 167 A HA -0.259 4.064 4.320 0.005 0.000 0.216 167 A C 2.427 179.998 177.584 -0.022 0.000 1.186 167 A CA 1.815 53.800 52.037 -0.087 0.000 0.620 167 A CB -0.653 18.293 19.000 -0.090 0.000 0.822 167 A HN 0.476 nan 8.150 nan 0.000 0.443 168 R N 0.188 120.700 120.500 0.021 0.000 2.091 168 R HA -0.057 4.286 4.340 0.005 0.000 0.238 168 R C 1.888 178.201 176.300 0.022 0.000 1.136 168 R CA 1.771 57.886 56.100 0.025 0.000 0.959 168 R CB -1.003 29.318 30.300 0.035 0.000 0.856 168 R HN 0.532 nan 8.270 nan 0.000 0.437 169 L N -0.261 120.975 121.223 0.022 0.000 2.012 169 L HA -0.155 4.188 4.340 0.005 0.000 0.210 169 L C 2.494 179.401 176.870 0.061 0.000 1.073 169 L CA 1.530 56.383 54.840 0.021 0.000 0.748 169 L CB -0.757 41.309 42.059 0.011 0.000 0.891 169 L HN 0.361 nan 8.230 nan 0.000 0.431 170 A N -0.301 122.549 122.820 0.050 0.000 1.908 170 A HA -0.184 4.139 4.320 0.005 0.000 0.218 170 A C 2.333 180.047 177.584 0.217 0.000 1.181 170 A CA 1.995 54.100 52.037 0.113 0.000 0.627 170 A CB -0.911 17.993 19.000 -0.160 0.000 0.818 170 A HN 0.216 nan 8.150 nan 0.000 0.445 171 V N 0.302 120.277 119.914 0.102 0.000 2.287 171 V HA -0.283 3.840 4.120 0.005 0.000 0.248 171 V C 2.268 178.424 176.094 0.103 0.000 1.053 171 V CA 2.326 64.689 62.300 0.104 0.000 1.027 171 V CB -0.839 31.014 31.823 0.050 0.000 0.646 171 V HN 0.656 nan 8.190 nan 0.000 0.447 172 E N -0.058 120.186 120.200 0.073 0.000 2.478 172 E HA 0.006 4.359 4.350 0.005 0.000 0.198 172 E C 1.987 178.616 176.600 0.049 0.000 1.046 172 E CA 0.775 57.203 56.400 0.047 0.000 0.870 172 E CB -0.124 29.589 29.700 0.022 0.000 0.818 172 E HN 0.609 nan 8.360 nan 0.000 0.527 173 A N 0.368 123.244 122.820 0.094 0.000 2.208 173 A HA 0.252 4.575 4.320 0.005 0.000 0.209 173 A C 1.741 179.314 177.584 -0.018 0.000 1.161 173 A CA 0.849 52.927 52.037 0.068 0.000 0.782 173 A CB 0.009 19.111 19.000 0.170 0.000 0.816 173 A HN 0.324 nan 8.150 nan 0.000 0.477 174 G N -2.153 106.658 108.800 0.018 0.000 2.184 174 G HA2 -0.195 3.768 3.960 0.005 0.000 0.206 174 G HA3 -0.195 3.768 3.960 0.005 0.000 0.206 174 G C -0.021 174.851 174.900 -0.046 0.000 0.995 174 G CA -0.221 44.856 45.100 -0.038 0.000 0.651 174 G HN 0.257 nan 8.290 nan 0.000 0.511 175 F N 2.303 122.268 119.950 0.025 0.000 2.590 175 F HA 0.245 4.775 4.527 0.005 0.000 0.389 175 F C 1.546 177.394 175.800 0.080 0.000 1.049 175 F CA 0.447 58.471 58.000 0.040 0.000 1.199 175 F CB 0.689 39.703 39.000 0.023 0.000 1.058 175 F HN -0.011 nan 8.300 nan 0.000 0.556 176 D N 2.115 122.675 120.400 0.266 0.000 2.264 176 D HA -0.156 4.487 4.640 0.005 0.000 0.208 176 D C -0.241 176.291 176.300 0.387 0.000 0.966 176 D CA 1.283 55.429 54.000 0.244 0.000 0.864 176 D CB 0.044 40.949 40.800 0.174 0.000 0.933 176 D HN 0.500 nan 8.370 nan 0.000 0.499 177 W N 0.044 121.450 121.300 0.177 0.000 3.439 177 W HA 0.369 5.031 4.660 0.004 0.000 0.323 177 W C -1.730 174.891 176.519 0.170 0.000 1.174 177 W CA -0.661 56.785 57.345 0.169 0.000 1.224 177 W CB 1.135 30.680 29.460 0.141 0.000 1.348 177 W HN -0.486 nan 8.180 nan 0.000 0.498 178 V N 6.107 125.863 119.914 -0.264 0.000 2.588 178 V HA 0.483 4.606 4.120 0.005 0.000 0.304 178 V C -1.703 174.145 176.094 -0.410 0.000 1.042 178 V CA -0.947 61.201 62.300 -0.253 0.000 0.877 178 V CB 1.819 33.563 31.823 -0.133 0.000 0.996 178 V HN 0.295 nan 8.190 nan 0.000 0.425 179 Y N 4.291 124.360 120.300 -0.384 0.000 2.301 179 Y HA 0.364 4.917 4.550 0.004 0.000 0.325 179 Y C -0.823 175.076 175.900 -0.001 0.000 1.103 179 Y CA -1.548 56.365 58.100 -0.311 0.000 1.182 179 Y CB 1.108 39.215 38.460 -0.588 0.000 1.139 179 Y HN 0.725 nan 8.280 nan 0.000 0.443 180 Y N 6.459 126.589 120.300 -0.283 0.000 2.547 180 Y HA -0.004 4.549 4.550 0.004 0.000 0.338 180 Y C 1.478 176.946 175.900 -0.720 0.000 1.239 180 Y CA 0.606 58.518 58.100 -0.313 0.000 1.897 180 Y CB 0.190 38.585 38.460 -0.108 0.000 1.808 180 Y HN 0.882 nan 8.280 nan 0.000 0.428 181 E N 1.689 121.515 120.200 -0.623 0.000 2.216 181 E HA -0.067 4.286 4.350 0.005 0.000 0.192 181 E C 0.252 176.651 176.600 -0.335 0.000 0.988 181 E CA 0.555 56.421 56.400 -0.891 0.000 0.834 181 E CB 0.333 29.803 29.700 -0.384 0.000 0.772 181 E HN 0.426 nan 8.360 nan 0.000 0.479 182 S N -1.632 114.003 115.700 -0.108 0.000 2.588 182 S HA 0.240 4.713 4.470 0.005 0.000 0.269 182 S C -0.149 174.651 174.600 0.332 0.000 1.157 182 S CA -0.857 57.398 58.200 0.092 0.000 0.824 182 S CB 1.358 64.359 63.200 -0.332 0.000 1.126 182 S HN -0.029 nan 8.310 nan 0.000 0.464 183 K N 1.146 121.626 120.400 0.132 0.000 2.362 183 K HA 0.132 4.455 4.320 0.005 0.000 0.200 183 K C 1.569 178.243 176.600 0.124 0.000 1.046 183 K CA 1.257 57.555 56.287 0.017 0.000 0.952 183 K CB -0.557 31.816 32.500 -0.212 0.000 0.753 183 K HN 0.604 nan 8.250 nan 0.000 0.466 184 A N 1.079 123.970 122.820 0.118 0.000 2.220 184 A HA 0.016 4.339 4.320 0.005 0.000 0.211 184 A C 0.455 178.228 177.584 0.316 0.000 1.176 184 A CA 0.128 52.287 52.037 0.203 0.000 0.834 184 A CB -0.144 18.948 19.000 0.154 0.000 0.868 184 A HN 0.489 nan 8.150 nan 0.000 0.488 185 H N -3.568 115.616 119.070 0.191 0.000 3.024 185 H HA 0.511 5.070 4.556 0.005 0.000 0.324 185 H C -2.256 173.004 175.328 -0.113 0.000 1.347 185 H CA -0.737 55.294 56.048 -0.028 0.000 1.182 185 H CB 0.600 30.362 29.762 0.001 0.000 1.889 185 H HN -0.114 nan 8.280 nan 0.000 0.528 186 V N 1.565 121.415 119.914 -0.107 0.000 2.532 186 V HA 0.187 4.310 4.120 0.005 0.000 0.295 186 V C -0.209 175.930 176.094 0.074 0.000 1.041 186 V CA -0.535 61.665 62.300 -0.168 0.000 0.926 186 V CB 1.227 32.827 31.823 -0.371 0.000 0.992 186 V HN 0.851 nan 8.190 nan 0.000 0.457 187 H N 2.792 121.863 119.070 0.002 0.000 2.467 187 H HA 0.638 5.196 4.556 0.004 0.000 0.326 187 H C -0.892 174.418 175.328 -0.029 0.000 1.094 187 H CA -0.234 55.876 56.048 0.103 0.000 1.253 187 H CB 1.089 31.037 29.762 0.310 0.000 1.439 187 H HN 0.772 nan 8.280 nan 0.000 0.479 188 C N 3.748 122.714 119.300 -0.558 0.000 2.712 188 C HA 0.781 5.244 4.460 0.005 0.000 0.308 188 C C -0.772 174.007 174.990 -0.351 0.000 1.201 188 C CA -0.634 58.075 59.018 -0.515 0.000 1.554 188 C CB 0.764 27.824 27.740 -1.133 0.000 2.117 188 C HN 0.967 nan 8.230 nan 0.000 0.480 189 S N 0.606 116.355 115.700 0.082 0.000 2.625 189 S HA 0.915 5.388 4.470 0.005 0.000 0.271 189 S C -1.024 173.760 174.600 0.307 0.000 1.161 189 S CA -0.588 57.714 58.200 0.171 0.000 0.820 189 S CB 1.161 64.455 63.200 0.156 0.000 1.137 189 S HN 1.718 nan 8.310 nan 0.000 0.470 190 V N -1.548 118.474 119.914 0.180 0.000 3.078 190 V HA 0.691 4.814 4.120 0.005 0.000 0.311 190 V C -0.175 175.959 176.094 0.067 0.000 1.138 190 V CA -1.224 61.147 62.300 0.118 0.000 1.007 190 V CB 1.177 33.025 31.823 0.042 0.000 1.045 190 V HN 1.078 nan 8.190 nan 0.000 0.432 191 K N 0.587 121.013 120.400 0.044 0.000 2.284 191 K HA 0.466 4.789 4.320 0.005 0.000 0.243 191 K C 0.376 176.979 176.600 0.005 0.000 1.075 191 K CA 0.242 56.542 56.287 0.022 0.000 0.868 191 K CB 0.403 32.913 32.500 0.016 0.000 1.157 191 K HN 0.891 nan 8.250 nan 0.000 0.512 192 S N 0.000 115.697 115.700 -0.005 0.000 2.498 192 S HA 0.000 4.473 4.470 0.005 0.000 0.327 192 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 192 S CB 0.000 63.187 63.200 -0.022 0.000 0.593 192 S HN 0.000 nan 8.310 nan 0.000 0.517