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 2fp7_1_B DATA FIRST_RESID 19 DATA SEQUENCE TTGVYRIMTX XXXXSYQAGA GVMVEGVFHT LWHTTKGAAL MSGEGRLDPY DATA SEQUENCE WGSVKEDRLC YGGPWKLQHK WNGHDEVQMI VVEPGKNVKN VQTKPGVFKT DATA SEQUENCE PEGEIGAVTL DYPTGTSGSP IVDKNGDVIG LYGNGVIMPN GSYISAIVQG DATA SEQUENCE ER 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 19 T HA 0.000 nan 4.350 nan 0.000 0.228 19 T C 0.000 174.830 174.700 0.216 0.000 1.109 19 T CA 0.000 62.185 62.100 0.142 0.000 1.349 19 T CB 0.000 68.936 68.868 0.113 0.000 0.612 20 T N 2.866 117.504 114.554 0.141 0.000 2.908 20 T HA 0.517 4.867 4.350 -0.000 0.000 0.301 20 T C 0.824 175.628 174.700 0.173 0.000 1.019 20 T CA 1.046 63.236 62.100 0.149 0.000 1.152 20 T CB 0.310 69.225 68.868 0.078 0.000 0.966 20 T HN 1.144 nan 8.240 nan 0.000 0.540 21 G N 1.353 110.300 108.800 0.245 0.000 2.343 21 G HA2 0.344 4.304 3.960 -0.000 0.000 0.289 21 G HA3 0.344 4.304 3.960 -0.000 0.000 0.289 21 G C -1.523 173.534 174.900 0.263 0.000 1.295 21 G CA -0.893 44.303 45.100 0.160 0.000 0.869 21 G HN 0.687 nan 8.290 nan 0.000 0.522 22 V N 0.558 120.528 119.914 0.093 0.000 2.439 22 V HA 0.678 4.798 4.120 -0.000 0.000 0.282 22 V C -0.814 175.303 176.094 0.038 0.000 1.039 22 V CA -0.349 62.034 62.300 0.139 0.000 0.913 22 V CB 0.852 32.697 31.823 0.037 0.000 0.983 22 V HN 0.583 nan 8.190 nan 0.000 0.460 23 Y N 2.851 123.233 120.300 0.136 0.000 2.499 23 Y HA 0.626 5.176 4.550 -0.000 0.000 0.347 23 Y C 0.431 176.392 175.900 0.102 0.000 0.987 23 Y CA -1.066 57.102 58.100 0.112 0.000 1.044 23 Y CB 1.870 40.418 38.460 0.146 0.000 1.245 23 Y HN 0.473 nan 8.280 nan 0.000 0.461 24 R N 2.365 122.960 120.500 0.159 0.000 2.404 24 R HA 0.581 4.921 4.340 -0.000 0.000 0.291 24 R C -1.115 175.236 176.300 0.084 0.000 1.025 24 R CA -0.627 55.535 56.100 0.104 0.000 0.991 24 R CB 1.097 31.416 30.300 0.032 0.000 1.053 24 R HN 0.569 nan 8.270 nan 0.000 0.479 25 I N 4.218 124.831 120.570 0.071 0.000 2.304 25 I HA 0.230 4.400 4.170 -0.000 0.000 0.291 25 I C -0.055 176.024 176.117 -0.064 0.000 1.018 25 I CA -0.282 61.013 61.300 -0.008 0.000 1.260 25 I CB 0.964 38.986 38.000 0.036 0.000 1.390 25 I HN 0.306 nan 8.210 nan 0.000 0.475 26 M N 4.845 124.375 119.600 -0.117 0.000 2.578 26 M HA 0.560 5.040 4.480 -0.000 0.000 0.321 26 M C -0.117 176.036 176.300 -0.245 0.000 1.182 26 M CA -0.396 54.801 55.300 -0.171 0.000 0.965 26 M CB 1.697 34.223 32.600 -0.124 0.000 1.694 26 M HN 0.541 nan 8.290 nan 0.000 0.461 34 Y N -0.073 120.227 120.300 0.001 0.000 2.625 34 Y HA 0.724 5.274 4.550 -0.000 0.000 0.338 34 Y C -0.844 175.062 175.900 0.009 0.000 1.123 34 Y CA -1.076 57.028 58.100 0.006 0.000 1.046 34 Y CB 1.270 39.736 38.460 0.009 0.000 1.299 34 Y HN 0.895 nan 8.280 nan 0.000 0.464 35 Q N 1.691 121.595 119.800 0.173 0.000 2.322 35 Q HA 0.590 4.930 4.340 -0.000 0.000 0.256 35 Q C 0.043 176.128 176.000 0.143 0.000 0.960 35 Q CA 0.172 56.019 55.803 0.073 0.000 0.934 35 Q CB 1.525 30.317 28.738 0.089 0.000 1.200 35 Q HN 0.995 nan 8.270 nan 0.000 0.435 36 A N 3.446 126.269 122.820 0.005 0.000 2.081 36 A HA 0.424 4.744 4.320 -0.000 0.000 0.214 36 A C 0.763 178.403 177.584 0.092 0.000 1.158 36 A CA 1.068 53.149 52.037 0.073 0.000 0.724 36 A CB 0.249 19.223 19.000 -0.043 0.000 0.826 36 A HN 0.854 nan 8.150 nan 0.000 0.463 37 G N -2.723 106.123 108.800 0.075 0.000 2.364 37 G HA2 0.630 4.590 3.960 -0.000 0.000 0.286 37 G HA3 0.630 4.590 3.960 -0.000 0.000 0.286 37 G C -1.066 173.901 174.900 0.112 0.000 1.241 37 G CA 0.143 45.299 45.100 0.093 0.000 0.887 37 G HN 1.236 nan 8.290 nan 0.000 0.484 38 A N -2.156 120.747 122.820 0.138 0.000 2.583 38 A HA 1.117 5.437 4.320 -0.000 0.000 0.289 38 A C 0.033 177.740 177.584 0.204 0.000 1.151 38 A CA 0.381 52.529 52.037 0.185 0.000 0.695 38 A CB 1.422 20.505 19.000 0.138 0.000 1.290 38 A HN 2.574 nan 8.150 nan 0.000 0.419 39 G N -1.895 107.054 108.800 0.248 0.000 2.489 39 G HA2 0.694 4.654 3.960 -0.000 0.000 0.305 39 G HA3 0.694 4.654 3.960 -0.000 0.000 0.305 39 G C -1.291 173.650 174.900 0.068 0.000 1.311 39 G CA 0.329 45.402 45.100 -0.045 0.000 0.813 39 G HN 2.098 nan 8.290 nan 0.000 0.480 40 V N -3.005 116.792 119.914 -0.196 0.000 2.789 40 V HA 0.854 4.974 4.120 -0.000 0.000 0.311 40 V C -0.444 175.694 176.094 0.074 0.000 1.073 40 V CA -1.046 61.294 62.300 0.065 0.000 0.921 40 V CB 1.778 33.593 31.823 -0.013 0.000 1.009 40 V HN 0.938 nan 8.190 nan 0.000 0.426 41 M N 4.877 124.632 119.600 0.259 0.000 2.113 41 M HA 0.747 5.227 4.480 -0.000 0.000 0.352 41 M C -1.136 175.250 176.300 0.143 0.000 1.170 41 M CA -0.015 55.398 55.300 0.189 0.000 1.053 41 M CB 0.946 33.613 32.600 0.113 0.000 1.601 41 M HN 0.671 nan 8.290 nan 0.000 0.459 42 V N 5.160 125.147 119.914 0.122 0.000 2.623 42 V HA 0.331 4.451 4.120 -0.000 0.000 0.304 42 V C -0.191 175.941 176.094 0.063 0.000 1.054 42 V CA -0.727 61.602 62.300 0.047 0.000 0.882 42 V CB 1.758 33.524 31.823 -0.095 0.000 1.002 42 V HN 0.941 nan 8.190 nan 0.000 0.424 43 E N 3.130 123.349 120.200 0.031 0.000 2.360 43 E HA -0.274 4.076 4.350 -0.000 0.000 0.238 43 E C 1.170 177.774 176.600 0.007 0.000 1.186 43 E CA 0.690 57.099 56.400 0.015 0.000 0.719 43 E CB -1.100 28.601 29.700 0.001 0.000 1.236 43 E HN 1.608 nan 8.360 nan 0.000 0.386 44 G N -1.483 107.327 108.800 0.016 0.000 2.155 44 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.257 44 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.257 44 G C 0.188 175.075 174.900 -0.022 0.000 0.983 44 G CA 0.290 45.389 45.100 -0.001 0.000 0.676 44 G HN 0.383 nan 8.290 nan 0.000 0.528 45 V N 0.359 120.259 119.914 -0.023 0.000 2.540 45 V HA 0.687 4.807 4.120 -0.000 0.000 0.302 45 V C -0.288 175.718 176.094 -0.147 0.000 1.035 45 V CA -1.062 61.162 62.300 -0.127 0.000 0.873 45 V CB 1.835 33.497 31.823 -0.267 0.000 0.992 45 V HN 0.336 nan 8.190 nan 0.000 0.428 46 F N 4.395 124.185 119.950 -0.267 0.000 2.410 46 F HA 0.628 5.155 4.527 -0.000 0.000 0.349 46 F C -0.020 175.649 175.800 -0.220 0.000 1.117 46 F CA -0.192 57.678 58.000 -0.217 0.000 1.104 46 F CB 0.614 39.457 39.000 -0.262 0.000 1.122 46 F HN 0.565 nan 8.300 nan 0.000 0.483 47 H N 3.024 121.571 119.070 -0.871 0.000 2.489 47 H HA 0.586 5.142 4.556 -0.000 0.000 0.343 47 H C -0.052 174.887 175.328 -0.647 0.000 1.086 47 H CA -0.541 55.131 56.048 -0.626 0.000 1.198 47 H CB 1.953 31.243 29.762 -0.787 0.000 1.490 47 H HN 0.675 nan 8.280 nan 0.000 0.504 48 T N 1.586 116.103 114.554 -0.061 0.000 2.671 48 T HA 0.448 4.798 4.350 -0.000 0.000 0.300 48 T C -1.145 173.691 174.700 0.227 0.000 1.238 48 T CA -0.823 61.286 62.100 0.015 0.000 1.020 48 T CB 0.785 69.643 68.868 -0.017 0.000 1.503 48 T HN 0.384 nan 8.240 nan 0.000 0.497 49 L N 2.300 123.601 121.223 0.130 0.000 2.371 49 L HA 0.253 4.593 4.340 -0.000 0.000 0.272 49 L C 1.622 178.564 176.870 0.120 0.000 1.124 49 L CA -0.687 54.233 54.840 0.134 0.000 0.816 49 L CB 0.749 42.801 42.059 -0.011 0.000 1.129 49 L HN 0.785 nan 8.230 nan 0.000 0.448 50 W N 4.066 125.400 121.300 0.057 0.000 2.321 50 W HA -0.238 4.422 4.660 -0.001 0.000 0.306 50 W C 2.189 178.742 176.519 0.056 0.000 1.217 50 W CA 2.242 59.616 57.345 0.049 0.000 1.257 50 W CB -0.246 29.224 29.460 0.016 0.000 1.145 50 W HN 0.867 nan 8.180 nan 0.000 0.509 51 H N 0.319 119.462 119.070 0.122 0.000 2.545 51 H HA -0.095 4.461 4.556 -0.000 0.000 0.282 51 H C 1.899 177.205 175.328 -0.037 0.000 1.020 51 H CA 1.783 57.845 56.048 0.023 0.000 1.243 51 H CB -0.835 29.011 29.762 0.139 0.000 1.377 51 H HN 0.120 nan 8.280 nan 0.000 0.581 52 T N -0.662 113.678 114.554 -0.357 0.000 2.904 52 T HA -0.116 4.234 4.350 -0.000 0.000 0.267 52 T C 1.960 176.598 174.700 -0.103 0.000 1.059 52 T CA 1.771 63.762 62.100 -0.183 0.000 1.137 52 T CB -0.490 68.296 68.868 -0.136 0.000 0.879 52 T HN 0.558 nan 8.240 nan 0.000 0.467 53 T N -2.044 112.406 114.554 -0.172 0.000 2.954 53 T HA 0.317 4.667 4.350 -0.000 0.000 0.252 53 T C 0.764 175.272 174.700 -0.321 0.000 0.983 53 T CA -0.106 61.897 62.100 -0.161 0.000 0.941 53 T CB -0.252 68.595 68.868 -0.036 0.000 1.141 53 T HN 0.410 nan 8.240 nan 0.000 0.500 54 K N 1.263 121.260 120.400 -0.672 0.000 3.069 54 K HA -0.177 4.143 4.320 -0.000 0.000 0.267 54 K C 1.015 176.991 176.600 -1.041 0.000 1.082 54 K CA 0.435 56.077 56.287 -1.075 0.000 0.782 54 K CB -2.065 30.205 32.500 -0.383 0.000 1.230 54 K HN 0.998 nan 8.250 nan 0.000 0.488 55 G N -1.216 107.022 108.800 -0.936 0.000 2.159 55 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.256 55 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.256 55 G C 0.263 175.097 174.900 -0.109 0.000 0.977 55 G CA 0.320 45.147 45.100 -0.455 0.000 0.652 55 G HN 0.915 nan 8.290 nan 0.000 0.531 56 A N 0.183 122.959 122.820 -0.074 0.000 2.498 56 A HA 0.739 5.059 4.320 -0.000 0.000 0.239 56 A C 1.221 178.894 177.584 0.148 0.000 1.068 56 A CA 1.109 53.156 52.037 0.016 0.000 0.766 56 A CB 0.240 19.226 19.000 -0.024 0.000 1.003 56 A HN 2.158 nan 8.150 nan 0.000 0.497 57 A N 1.637 124.531 122.820 0.122 0.000 2.448 57 A HA 0.521 4.841 4.320 -0.000 0.000 0.239 57 A C -0.070 177.530 177.584 0.027 0.000 1.080 57 A CA 0.133 52.266 52.037 0.160 0.000 0.779 57 A CB -0.070 18.982 19.000 0.086 0.000 1.026 57 A HN 0.883 nan 8.150 nan 0.000 0.499 58 L N 2.468 123.648 121.223 -0.071 0.000 2.376 58 L HA 0.312 4.652 4.340 -0.000 0.000 0.275 58 L C -0.410 176.346 176.870 -0.191 0.000 0.987 58 L CA -0.711 53.986 54.840 -0.237 0.000 0.828 58 L CB 1.675 43.407 42.059 -0.545 0.000 1.249 58 L HN 0.624 nan 8.230 nan 0.000 0.409 59 M N 2.552 122.061 119.600 -0.152 0.000 2.238 59 M HA 0.317 4.797 4.480 -0.000 0.000 0.347 59 M C 0.347 176.551 176.300 -0.159 0.000 1.173 59 M CA 0.339 55.566 55.300 -0.121 0.000 1.147 59 M CB 1.007 33.554 32.600 -0.088 0.000 1.547 59 M HN 0.732 nan 8.290 nan 0.000 0.455 60 S N 0.620 116.242 115.700 -0.129 0.000 2.685 60 S HA 0.697 5.167 4.470 -0.000 0.000 0.282 60 S C 0.797 175.356 174.600 -0.067 0.000 1.159 60 S CA -0.337 57.788 58.200 -0.126 0.000 0.833 60 S CB 1.228 64.317 63.200 -0.184 0.000 1.151 60 S HN 0.794 nan 8.310 nan 0.000 0.485 61 G N -0.143 108.634 108.800 -0.039 0.000 2.501 61 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.220 61 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.220 61 G C 0.542 175.430 174.900 -0.019 0.000 1.114 61 G CA 0.648 45.737 45.100 -0.020 0.000 0.757 61 G HN 0.719 nan 8.290 nan 0.000 0.559 62 E N -0.260 119.923 120.200 -0.028 0.000 2.451 62 E HA 0.443 4.793 4.350 -0.000 0.000 0.194 62 E C 1.033 177.617 176.600 -0.025 0.000 1.027 62 E CA 0.518 56.905 56.400 -0.022 0.000 0.914 62 E CB 0.438 30.127 29.700 -0.019 0.000 1.054 62 E HN 0.480 nan 8.360 nan 0.000 0.461 63 G N 0.794 109.575 108.800 -0.032 0.000 2.610 63 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.304 63 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.304 63 G C -0.748 174.128 174.900 -0.040 0.000 1.309 63 G CA -0.761 44.322 45.100 -0.028 0.000 0.906 63 G HN 0.213 nan 8.290 nan 0.000 0.521 64 R N -0.377 120.108 120.500 -0.025 0.000 2.442 64 R HA 0.482 4.822 4.340 -0.000 0.000 0.291 64 R C 0.202 176.502 176.300 0.001 0.000 1.069 64 R CA -0.271 55.816 56.100 -0.022 0.000 1.022 64 R CB -0.019 30.281 30.300 -0.001 0.000 0.976 64 R HN 0.452 nan 8.270 nan 0.000 0.443 65 L N 4.213 125.432 121.223 -0.007 0.000 2.295 65 L HA 0.368 4.708 4.340 -0.000 0.000 0.285 65 L C -0.389 176.634 176.870 0.256 0.000 1.035 65 L CA -0.775 54.113 54.840 0.080 0.000 0.806 65 L CB 1.727 43.768 42.059 -0.030 0.000 1.214 65 L HN 0.557 nan 8.230 nan 0.000 0.426 66 D N 3.780 124.353 120.400 0.288 0.000 2.185 66 D HA 0.346 4.986 4.640 -0.000 0.000 0.247 66 D C -2.392 174.011 176.300 0.173 0.000 1.027 66 D CA -1.252 52.899 54.000 0.252 0.000 0.861 66 D CB 2.063 42.944 40.800 0.136 0.000 1.202 66 D HN 0.229 nan 8.370 nan 0.000 0.453 67 P HA -0.039 nan 4.420 nan 0.000 0.267 67 P C -0.238 177.024 177.300 -0.063 0.000 1.205 67 P CA 0.128 62.940 63.100 -0.480 0.000 0.765 67 P CB 0.832 32.296 31.700 -0.393 0.000 0.828 68 Y N 3.755 124.008 120.300 -0.078 0.000 2.422 68 Y HA 0.293 4.843 4.550 0.000 0.000 0.291 68 Y C 0.250 176.263 175.900 0.188 0.000 1.144 68 Y CA 0.408 58.553 58.100 0.074 0.000 1.208 68 Y CB 0.432 38.957 38.460 0.108 0.000 1.195 68 Y HN 0.440 nan 8.280 nan 0.000 0.535 69 W N 0.296 121.692 121.300 0.160 0.000 3.256 69 W HA 0.572 5.232 4.660 0.001 0.000 0.324 69 W C -1.308 175.286 176.519 0.124 0.000 1.196 69 W CA -0.612 56.796 57.345 0.106 0.000 1.206 69 W CB 1.597 31.186 29.460 0.216 0.000 1.385 69 W HN 0.178 nan 8.180 nan 0.000 0.522 70 G N 1.897 110.123 108.800 -0.956 0.000 2.733 70 G HA2 0.493 4.453 3.960 -0.000 0.000 0.297 70 G HA3 0.493 4.453 3.960 -0.000 0.000 0.297 70 G C -1.960 172.102 174.900 -1.397 0.000 1.422 70 G CA -0.744 43.784 45.100 -0.952 0.000 0.942 70 G HN 0.568 nan 8.290 nan 0.000 0.510 71 S N 0.974 115.998 115.700 -1.128 0.000 2.756 71 S HA 0.385 4.855 4.470 -0.000 0.000 0.303 71 S C 1.112 175.339 174.600 -0.623 0.000 1.135 71 S CA -0.544 57.180 58.200 -0.794 0.000 1.066 71 S CB 1.492 64.374 63.200 -0.530 0.000 1.008 71 S HN 0.574 nan 8.310 nan 0.000 0.482 72 V N 6.210 125.657 119.914 -0.778 0.000 2.343 72 V HA -0.144 3.976 4.120 -0.000 0.000 0.247 72 V C 2.620 178.544 176.094 -0.284 0.000 1.051 72 V CA 2.356 64.251 62.300 -0.675 0.000 1.036 72 V CB -0.624 30.795 31.823 -0.673 0.000 0.654 72 V HN 0.914 nan 8.190 nan 0.000 0.451 73 K N 0.339 120.600 120.400 -0.232 0.000 2.063 73 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 73 K C 1.925 178.485 176.600 -0.067 0.000 1.048 73 K CA 2.016 58.232 56.287 -0.119 0.000 0.928 73 K CB -0.163 32.277 32.500 -0.100 0.000 0.713 73 K HN 0.566 nan 8.250 nan 0.000 0.442 74 E N -0.061 120.091 120.200 -0.081 0.000 2.478 74 E HA -0.083 4.267 4.350 -0.000 0.000 0.194 74 E C -0.244 176.374 176.600 0.029 0.000 1.045 74 E CA 0.362 56.751 56.400 -0.018 0.000 0.868 74 E CB 0.162 29.854 29.700 -0.013 0.000 0.885 74 E HN 0.342 nan 8.360 nan 0.000 0.505 75 D N 1.171 121.589 120.400 0.030 0.000 2.723 75 D HA -0.183 4.457 4.640 -0.000 0.000 0.236 75 D C -0.846 175.587 176.300 0.221 0.000 1.138 75 D CA 0.805 54.915 54.000 0.183 0.000 0.676 75 D CB -0.760 40.192 40.800 0.252 0.000 1.069 75 D HN 0.133 nan 8.370 nan 0.000 0.430 76 R N -0.465 120.116 120.500 0.134 0.000 2.740 76 R HA 0.802 5.142 4.340 -0.000 0.000 0.282 76 R C -0.829 175.630 176.300 0.265 0.000 0.969 76 R CA -1.115 55.110 56.100 0.207 0.000 0.918 76 R CB 1.960 32.258 30.300 -0.004 0.000 1.175 76 R HN 0.110 nan 8.270 nan 0.000 0.464 77 L N 2.104 123.639 121.223 0.520 0.000 2.526 77 L HA 0.523 4.863 4.340 -0.000 0.000 0.263 77 L C -1.424 175.791 176.870 0.575 0.000 0.943 77 L CA -0.474 54.649 54.840 0.471 0.000 0.859 77 L CB 1.719 44.016 42.059 0.398 0.000 1.313 77 L HN 0.955 nan 8.230 nan 0.000 0.406 78 C N 1.328 120.929 119.300 0.501 0.000 2.802 78 C HA 0.841 5.301 4.460 -0.000 0.000 0.307 78 C C -1.163 173.936 174.990 0.181 0.000 1.222 78 C CA -1.118 58.087 59.018 0.312 0.000 1.580 78 C CB 1.130 28.982 27.740 0.187 0.000 2.119 78 C HN 0.722 nan 8.230 nan 0.000 0.479 79 Y N 0.669 121.032 120.300 0.104 0.000 2.409 79 Y HA 0.672 5.222 4.550 -0.000 0.000 0.343 79 Y C 1.115 177.041 175.900 0.044 0.000 0.973 79 Y CA 0.851 59.035 58.100 0.140 0.000 1.064 79 Y CB 2.210 40.762 38.460 0.153 0.000 1.207 79 Y HN 1.439 nan 8.280 nan 0.000 0.452 80 G N 0.736 109.660 108.800 0.207 0.000 2.195 80 G HA2 0.140 4.100 3.960 -0.000 0.000 0.246 80 G HA3 0.140 4.100 3.960 -0.000 0.000 0.246 80 G C 0.243 175.053 174.900 -0.150 0.000 0.984 80 G CA 0.031 45.169 45.100 0.064 0.000 0.633 80 G HN 1.671 nan 8.290 nan 0.000 0.525 81 G N -1.139 107.413 108.800 -0.414 0.000 2.324 81 G HA2 0.611 4.571 3.960 -0.000 0.000 0.293 81 G HA3 0.611 4.571 3.960 -0.000 0.000 0.293 81 G C -3.271 171.110 174.900 -0.865 0.000 1.297 81 G CA 0.194 44.683 45.100 -1.019 0.000 0.853 81 G HN 0.581 nan 8.290 nan 0.000 0.535 82 P HA 0.152 nan 4.420 nan 0.000 0.274 82 P C 0.098 177.403 177.300 0.008 0.000 1.237 82 P CA -0.329 62.694 63.100 -0.128 0.000 0.793 82 P CB 0.749 32.419 31.700 -0.052 0.000 0.977 83 W N 2.955 124.195 121.300 -0.100 0.000 2.476 83 W HA -0.082 4.578 4.660 -0.000 0.000 0.338 83 W C 0.501 177.072 176.519 0.086 0.000 1.328 83 W CA 0.451 57.819 57.345 0.037 0.000 1.300 83 W CB 0.280 29.665 29.460 -0.125 0.000 1.252 83 W HN 0.393 nan 8.180 nan 0.000 0.568 84 K N 5.338 125.782 120.400 0.074 0.000 2.354 84 K HA 0.147 4.467 4.320 -0.000 0.000 0.194 84 K C 0.509 177.003 176.600 -0.175 0.000 1.038 84 K CA 0.234 56.501 56.287 -0.033 0.000 1.052 84 K CB 0.170 32.676 32.500 0.009 0.000 0.861 84 K HN 0.417 nan 8.250 nan 0.000 0.535 85 L N 3.461 124.428 121.223 -0.426 0.000 2.385 85 L HA 0.130 4.470 4.340 -0.000 0.000 0.281 85 L C 1.540 178.435 176.870 0.042 0.000 1.106 85 L CA -0.040 54.646 54.840 -0.255 0.000 0.856 85 L CB 0.476 42.302 42.059 -0.389 0.000 1.186 85 L HN 0.150 nan 8.230 nan 0.000 0.453 86 Q N 1.796 121.554 119.800 -0.070 0.000 2.352 86 Q HA 0.149 4.489 4.340 -0.000 0.000 0.212 86 Q C 0.195 176.072 176.000 -0.206 0.000 0.888 86 Q CA -0.058 55.659 55.803 -0.143 0.000 0.934 86 Q CB 0.526 29.108 28.738 -0.260 0.000 1.093 86 Q HN 0.586 nan 8.270 nan 0.000 0.523 87 H N 1.391 120.496 119.070 0.058 0.000 2.481 87 H HA 0.502 5.058 4.556 -0.000 0.000 0.339 87 H C -0.436 174.950 175.328 0.096 0.000 1.131 87 H CA -0.135 55.950 56.048 0.062 0.000 1.301 87 H CB 1.339 31.128 29.762 0.045 0.000 1.476 87 H HN 0.040 nan 8.280 nan 0.000 0.529 88 K N 0.871 121.407 120.400 0.227 0.000 2.444 88 K HA 0.058 4.378 4.320 -0.000 0.000 0.252 88 K C -0.783 175.968 176.600 0.253 0.000 0.993 88 K CA -0.990 55.425 56.287 0.213 0.000 0.847 88 K CB 2.277 34.872 32.500 0.159 0.000 1.340 88 K HN 0.379 nan 8.250 nan 0.000 0.446 89 W N 3.857 125.199 121.300 0.070 0.000 2.295 89 W HA -0.057 4.603 4.660 0.000 0.000 0.335 89 W C 0.914 177.474 176.519 0.067 0.000 1.351 89 W CA 0.218 57.597 57.345 0.057 0.000 1.273 89 W CB 0.262 29.744 29.460 0.035 0.000 1.214 89 W HN 0.668 nan 8.180 nan 0.000 0.563 90 N N 3.660 122.198 118.700 -0.270 0.000 2.461 90 N HA 0.033 4.773 4.740 -0.000 0.000 0.188 90 N C 1.454 176.585 175.510 -0.632 0.000 1.134 90 N CA 0.893 53.758 53.050 -0.307 0.000 0.878 90 N CB -0.277 38.152 38.487 -0.097 0.000 0.972 90 N HN 0.896 nan 8.380 nan 0.000 0.456 91 G N -0.512 107.220 108.800 -1.781 0.000 2.184 91 G HA2 -0.328 3.631 3.960 -0.000 0.000 0.264 91 G HA3 -0.328 3.631 3.960 -0.000 0.000 0.264 91 G C 0.747 174.986 174.900 -1.101 0.000 0.975 91 G CA 0.728 44.639 45.100 -1.983 0.000 0.642 91 G HN 0.593 nan 8.290 nan 0.000 0.536 92 H N -0.266 118.448 119.070 -0.594 0.000 2.545 92 H HA 0.149 4.705 4.556 -0.000 0.000 0.283 92 H C 0.172 175.527 175.328 0.044 0.000 0.997 92 H CA 0.718 56.661 56.048 -0.176 0.000 1.269 92 H CB 0.764 30.447 29.762 -0.132 0.000 1.451 92 H HN 0.385 nan 8.280 nan 0.000 0.508 93 D N 1.059 121.630 120.400 0.284 0.000 2.340 93 D HA 0.194 4.834 4.640 -0.000 0.000 0.243 93 D C 0.117 176.664 176.300 0.413 0.000 0.988 93 D CA -0.440 53.745 54.000 0.308 0.000 0.959 93 D CB 1.820 42.746 40.800 0.211 0.000 1.226 93 D HN 0.122 nan 8.370 nan 0.000 0.509 94 E N -0.194 120.139 120.200 0.222 0.000 2.408 94 E HA 0.333 4.683 4.350 -0.000 0.000 0.259 94 E C -0.098 176.571 176.600 0.115 0.000 1.110 94 E CA -0.406 56.075 56.400 0.136 0.000 0.929 94 E CB 1.103 30.848 29.700 0.075 0.000 0.971 94 E HN 0.262 nan 8.360 nan 0.000 0.438 95 V N -1.203 118.726 119.914 0.026 0.000 3.141 95 V HA 0.496 4.615 4.120 -0.000 0.000 0.312 95 V C -0.995 175.089 176.094 -0.017 0.000 1.157 95 V CA -0.975 61.328 62.300 0.004 0.000 1.041 95 V CB 1.990 33.772 31.823 -0.069 0.000 1.071 95 V HN 0.600 nan 8.190 nan 0.000 0.441 96 Q N 1.735 121.526 119.800 -0.015 0.000 2.365 96 Q HA 0.584 4.924 4.340 -0.000 0.000 0.269 96 Q C -1.041 174.935 176.000 -0.040 0.000 1.061 96 Q CA -0.659 55.128 55.803 -0.027 0.000 0.816 96 Q CB 2.706 31.431 28.738 -0.022 0.000 1.325 96 Q HN 0.901 nan 8.270 nan 0.000 0.446 97 M N 3.400 122.963 119.600 -0.062 0.000 2.209 97 M HA 0.414 4.893 4.480 -0.000 0.000 0.355 97 M C -1.181 175.047 176.300 -0.120 0.000 1.171 97 M CA -0.478 54.765 55.300 -0.094 0.000 1.069 97 M CB 0.659 33.166 32.600 -0.156 0.000 1.622 97 M HN 0.614 nan 8.290 nan 0.000 0.459 98 I N 6.136 126.647 120.570 -0.099 0.000 2.278 98 I HA 0.146 4.316 4.170 -0.000 0.000 0.296 98 I C -0.519 175.502 176.117 -0.160 0.000 1.121 98 I CA -0.661 60.576 61.300 -0.105 0.000 1.267 98 I CB 0.343 38.308 38.000 -0.057 0.000 1.447 98 I HN 0.393 nan 8.210 nan 0.000 0.509 99 V N 7.654 127.416 119.914 -0.253 0.000 2.421 99 V HA 0.016 4.136 4.120 -0.000 0.000 0.271 99 V C 0.583 176.536 176.094 -0.234 0.000 1.031 99 V CA -0.267 61.798 62.300 -0.392 0.000 1.032 99 V CB 0.979 32.389 31.823 -0.689 0.000 1.009 99 V HN 0.423 nan 8.190 nan 0.000 0.477 100 V N 5.209 125.029 119.914 -0.157 0.000 2.154 100 V HA 0.230 4.350 4.120 -0.000 0.000 0.265 100 V C 0.609 176.677 176.094 -0.042 0.000 1.293 100 V CA -0.364 61.896 62.300 -0.067 0.000 1.205 100 V CB -0.296 31.525 31.823 -0.004 0.000 1.306 100 V HN 0.849 nan 8.190 nan 0.000 0.479 101 E N 4.011 124.172 120.200 -0.064 0.000 2.316 101 E HA 0.241 4.591 4.350 -0.000 0.000 0.275 101 E C -2.333 174.278 176.600 0.018 0.000 1.029 101 E CA -1.851 54.542 56.400 -0.012 0.000 0.871 101 E CB 1.201 30.894 29.700 -0.013 0.000 1.022 101 E HN 0.354 nan 8.360 nan 0.000 0.418 102 P HA -0.047 nan 4.420 nan 0.000 0.264 102 P C 0.408 177.730 177.300 0.038 0.000 1.183 102 P CA 0.779 63.910 63.100 0.052 0.000 0.763 102 P CB 0.449 32.196 31.700 0.079 0.000 0.807 103 G N 1.527 110.344 108.800 0.029 0.000 2.148 103 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.254 103 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.254 103 G C -0.066 174.840 174.900 0.011 0.000 0.981 103 G CA 0.082 45.195 45.100 0.021 0.000 0.670 103 G HN 0.572 nan 8.290 nan 0.000 0.528 104 K N -0.163 120.240 120.400 0.005 0.000 2.469 104 K HA 0.377 4.697 4.320 -0.000 0.000 0.254 104 K C -0.350 176.240 176.600 -0.017 0.000 0.939 104 K CA -1.173 55.111 56.287 -0.004 0.000 0.812 104 K CB 1.059 33.558 32.500 -0.002 0.000 1.301 104 K HN 0.047 nan 8.250 nan 0.000 0.433 105 N N 1.170 119.857 118.700 -0.021 0.000 2.374 105 N HA -0.026 4.714 4.740 -0.000 0.000 0.241 105 N C 0.061 175.546 175.510 -0.042 0.000 1.262 105 N CA -0.129 52.902 53.050 -0.031 0.000 0.880 105 N CB 0.422 38.892 38.487 -0.029 0.000 1.105 105 N HN 0.415 nan 8.380 nan 0.000 0.438 106 V N -0.792 119.092 119.914 -0.050 0.000 2.999 106 V HA 0.280 4.400 4.120 -0.000 0.000 0.307 106 V C 0.226 176.280 176.094 -0.067 0.000 1.084 106 V CA -0.147 62.113 62.300 -0.067 0.000 1.155 106 V CB 0.065 31.848 31.823 -0.065 0.000 0.975 106 V HN 0.831 nan 8.190 nan 0.000 0.490 107 K N 1.723 122.067 120.400 -0.092 0.000 2.527 107 K HA 0.627 4.947 4.320 -0.000 0.000 0.260 107 K C -1.243 175.296 176.600 -0.102 0.000 0.937 107 K CA -0.841 55.399 56.287 -0.079 0.000 0.826 107 K CB 1.584 34.047 32.500 -0.062 0.000 1.359 107 K HN 0.585 nan 8.250 nan 0.000 0.434 108 N N 0.739 119.396 118.700 -0.072 0.000 2.473 108 N HA 0.460 5.200 4.740 -0.000 0.000 0.291 108 N C -1.177 174.301 175.510 -0.054 0.000 1.083 108 N CA -0.701 52.306 53.050 -0.072 0.000 0.951 108 N CB 1.935 40.393 38.487 -0.048 0.000 1.164 108 N HN 0.554 nan 8.380 nan 0.000 0.480 109 V N -0.777 119.103 119.914 -0.056 0.000 2.735 109 V HA 0.597 4.717 4.120 -0.000 0.000 0.310 109 V C -0.616 175.469 176.094 -0.014 0.000 1.061 109 V CA -0.895 61.396 62.300 -0.014 0.000 0.913 109 V CB 1.739 33.582 31.823 0.034 0.000 1.005 109 V HN 0.626 nan 8.190 nan 0.000 0.428 110 Q N 1.978 121.777 119.800 -0.002 0.000 2.309 110 Q HA 0.757 5.097 4.340 -0.000 0.000 0.264 110 Q C -0.808 175.189 176.000 -0.004 0.000 1.008 110 Q CA -0.312 55.489 55.803 -0.004 0.000 0.853 110 Q CB 2.123 30.863 28.738 0.003 0.000 1.314 110 Q HN 1.106 nan 8.270 nan 0.000 0.448 111 T N 1.784 116.327 114.554 -0.018 0.000 2.840 111 T HA 0.360 4.710 4.350 -0.000 0.000 0.317 111 T C -1.968 172.705 174.700 -0.045 0.000 1.401 111 T CA -0.728 61.355 62.100 -0.028 0.000 1.028 111 T CB 1.385 70.229 68.868 -0.040 0.000 1.317 111 T HN 0.474 nan 8.240 nan 0.000 0.495 112 K N 3.806 124.185 120.400 -0.034 0.000 2.264 112 K HA 0.591 4.911 4.320 -0.000 0.000 0.277 112 K C -2.533 173.992 176.600 -0.124 0.000 1.067 112 K CA -1.919 54.354 56.287 -0.022 0.000 0.900 112 K CB 0.796 33.321 32.500 0.042 0.000 1.124 112 K HN 0.284 nan 8.250 nan 0.000 0.469 113 P HA 0.127 nan 4.420 nan 0.000 0.269 113 P C -0.110 177.008 177.300 -0.303 0.000 1.215 113 P CA -0.236 62.553 63.100 -0.518 0.000 0.780 113 P CB 1.037 31.983 31.700 -1.257 0.000 0.898 114 G N 0.363 109.026 108.800 -0.228 0.000 2.695 114 G HA2 0.603 4.563 3.960 -0.000 0.000 0.213 114 G HA3 0.603 4.563 3.960 -0.000 0.000 0.213 114 G C -0.772 174.065 174.900 -0.106 0.000 1.406 114 G CA -0.444 44.604 45.100 -0.088 0.000 1.049 114 G HN 0.531 nan 8.290 nan 0.000 0.573 115 V N -3.543 116.368 119.914 -0.004 0.000 2.971 115 V HA 0.707 4.827 4.120 -0.000 0.000 0.309 115 V C -1.351 174.837 176.094 0.157 0.000 1.130 115 V CA -1.374 60.952 62.300 0.043 0.000 0.964 115 V CB 1.780 33.692 31.823 0.148 0.000 1.029 115 V HN 0.393 nan 8.190 nan 0.000 0.427 116 F N 2.032 121.989 119.950 0.012 0.000 2.420 116 F HA 0.607 5.134 4.527 0.000 0.000 0.352 116 F C 0.682 176.496 175.800 0.023 0.000 1.108 116 F CA -1.149 56.853 58.000 0.004 0.000 1.162 116 F CB 1.270 40.267 39.000 -0.006 0.000 1.118 116 F HN 0.529 nan 8.300 nan 0.000 0.510 117 K N 2.174 122.691 120.400 0.195 0.000 2.264 117 K HA 0.419 4.739 4.320 -0.000 0.000 0.277 117 K C 0.194 176.838 176.600 0.073 0.000 1.067 117 K CA -0.412 55.942 56.287 0.112 0.000 0.900 117 K CB 1.028 33.574 32.500 0.076 0.000 1.124 117 K HN 0.730 nan 8.250 nan 0.000 0.469 118 T N -1.187 113.412 114.554 0.075 0.000 2.907 118 T HA 0.408 4.758 4.350 -0.000 0.000 0.290 118 T C -1.707 173.014 174.700 0.035 0.000 1.066 118 T CA -1.921 60.206 62.100 0.045 0.000 1.012 118 T CB 1.441 70.342 68.868 0.055 0.000 1.184 118 T HN 0.216 nan 8.240 nan 0.000 0.522 119 P HA -0.017 nan 4.420 nan 0.000 0.220 119 P C 0.720 178.032 177.300 0.020 0.000 1.148 119 P CA 1.061 64.171 63.100 0.016 0.000 0.803 119 P CB 0.128 31.833 31.700 0.008 0.000 0.782 120 E N -0.065 120.150 120.200 0.026 0.000 2.403 120 E HA 0.336 4.686 4.350 -0.000 0.000 0.187 120 E C 0.739 177.360 176.600 0.035 0.000 1.073 120 E CA 0.007 56.422 56.400 0.026 0.000 0.888 120 E CB -0.098 29.616 29.700 0.025 0.000 1.035 120 E HN 0.253 nan 8.360 nan 0.000 0.471 121 G N 1.420 110.244 108.800 0.041 0.000 2.479 121 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.686 121 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.686 121 G C -0.974 173.969 174.900 0.073 0.000 1.295 121 G CA -1.034 44.094 45.100 0.048 0.000 0.922 121 G HN 0.138 nan 8.290 nan 0.000 0.582 122 E N -0.870 119.380 120.200 0.083 0.000 2.373 122 E HA 0.542 4.892 4.350 -0.000 0.000 0.263 122 E C 0.104 176.788 176.600 0.140 0.000 1.073 122 E CA -0.152 56.320 56.400 0.119 0.000 0.894 122 E CB 1.224 31.000 29.700 0.127 0.000 1.008 122 E HN 0.447 nan 8.360 nan 0.000 0.420 123 I N 1.509 122.172 120.570 0.155 0.000 2.436 123 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 123 I C 0.622 176.764 176.117 0.042 0.000 1.010 123 I CA -0.850 60.523 61.300 0.122 0.000 1.098 123 I CB 1.822 39.897 38.000 0.124 0.000 1.266 123 I HN 0.516 nan 8.210 nan 0.000 0.434 124 G N 4.475 113.324 108.800 0.082 0.000 2.414 124 G HA2 0.452 4.412 3.960 -0.000 0.000 0.236 124 G HA3 0.452 4.412 3.960 -0.000 0.000 0.236 124 G C -0.402 174.256 174.900 -0.403 0.000 1.293 124 G CA -0.053 44.944 45.100 -0.172 0.000 0.869 124 G HN 0.811 nan 8.290 nan 0.000 0.556 125 A N 1.193 123.702 122.820 -0.519 0.000 2.455 125 A HA 0.699 5.019 4.320 -0.000 0.000 0.300 125 A C -0.404 176.927 177.584 -0.422 0.000 1.040 125 A CA -0.345 51.314 52.037 -0.631 0.000 0.697 125 A CB 1.808 20.197 19.000 -1.019 0.000 1.265 125 A HN 2.026 nan 8.150 nan 0.000 0.407 126 V N 0.102 119.827 119.914 -0.316 0.000 2.555 126 V HA 0.841 4.961 4.120 -0.000 0.000 0.302 126 V C 0.211 176.254 176.094 -0.083 0.000 1.038 126 V CA 0.033 62.234 62.300 -0.165 0.000 0.887 126 V CB 1.295 33.067 31.823 -0.086 0.000 0.991 126 V HN 1.232 nan 8.190 nan 0.000 0.434 127 T N 3.415 117.939 114.554 -0.050 0.000 3.579 127 T HA 0.652 5.002 4.350 -0.000 0.000 0.328 127 T C -0.406 174.319 174.700 0.042 0.000 1.481 127 T CA -0.231 61.864 62.100 -0.008 0.000 1.144 127 T CB -0.931 67.930 68.868 -0.011 0.000 1.205 127 T HN 0.636 nan 8.240 nan 0.000 0.812 128 L N 2.161 123.463 121.223 0.132 0.000 2.410 128 L HA 0.587 4.927 4.340 -0.000 0.000 0.270 128 L C -0.888 176.139 176.870 0.262 0.000 0.983 128 L CA -0.924 53.992 54.840 0.127 0.000 0.822 128 L CB 2.271 44.448 42.059 0.196 0.000 1.285 128 L HN 0.375 nan 8.230 nan 0.000 0.409 129 D N 2.425 122.771 120.400 -0.091 0.000 2.440 129 D HA 0.379 5.019 4.640 -0.000 0.000 0.252 129 D C -1.419 174.665 176.300 -0.361 0.000 1.180 129 D CA -0.039 53.975 54.000 0.024 0.000 0.894 129 D CB 0.778 41.596 40.800 0.029 0.000 1.111 129 D HN 0.214 nan 8.370 nan 0.000 0.544 130 Y N 1.629 122.048 120.300 0.199 0.000 2.630 130 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 130 Y C -1.622 174.342 175.900 0.108 0.000 1.051 130 Y CA -2.037 56.123 58.100 0.100 0.000 1.121 130 Y CB 1.036 39.501 38.460 0.007 0.000 1.299 130 Y HN 0.215 nan 8.280 nan 0.000 0.498 131 P HA 0.051 nan 4.420 nan 0.000 0.270 131 P C 0.515 177.911 177.300 0.159 0.000 1.227 131 P CA 0.184 63.371 63.100 0.145 0.000 0.788 131 P CB 0.553 32.328 31.700 0.125 0.000 0.926 132 T N 0.572 115.190 114.554 0.105 0.000 2.737 132 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 132 T C 1.888 176.687 174.700 0.165 0.000 1.040 132 T CA 1.905 64.078 62.100 0.121 0.000 1.142 132 T CB -1.011 67.912 68.868 0.090 0.000 0.861 132 T HN 0.686 nan 8.240 nan 0.000 0.456 133 G N 1.236 110.127 108.800 0.153 0.000 2.564 133 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 133 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 133 G C 1.586 176.578 174.900 0.152 0.000 1.124 133 G CA 1.409 46.600 45.100 0.153 0.000 0.764 133 G HN 0.643 nan 8.290 nan 0.000 0.550 134 T N -2.584 112.087 114.554 0.194 0.000 3.081 134 T HA 0.262 4.612 4.350 -0.000 0.000 0.250 134 T C 1.176 176.066 174.700 0.317 0.000 1.100 134 T CA 0.047 62.275 62.100 0.213 0.000 1.038 134 T CB 0.162 69.150 68.868 0.199 0.000 0.962 134 T HN -0.004 nan 8.240 nan 0.000 0.516 135 S N 1.168 117.041 115.700 0.288 0.000 2.549 135 S HA 0.464 4.934 4.470 -0.000 0.000 0.286 135 S C 1.535 176.236 174.600 0.168 0.000 1.314 135 S CA 0.461 58.812 58.200 0.251 0.000 1.062 135 S CB 0.280 63.601 63.200 0.203 0.000 0.865 135 S HN 0.974 nan 8.310 nan 0.000 0.498 136 G N 2.620 111.530 108.800 0.182 0.000 2.194 136 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.236 136 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.236 136 G C 0.196 175.181 174.900 0.141 0.000 0.987 136 G CA -0.037 45.142 45.100 0.132 0.000 0.635 136 G HN 0.714 nan 8.290 nan 0.000 0.520 137 S N 3.446 119.255 115.700 0.181 0.000 2.549 137 S HA 0.433 4.903 4.470 -0.000 0.000 0.286 137 S C -1.593 173.069 174.600 0.104 0.000 1.314 137 S CA 0.009 58.274 58.200 0.109 0.000 1.062 137 S CB 1.345 64.566 63.200 0.034 0.000 0.865 137 S HN 0.484 nan 8.310 nan 0.000 0.498 138 P HA 0.363 nan 4.420 nan 0.000 0.278 138 P C -0.840 176.478 177.300 0.031 0.000 1.238 138 P CA -0.417 62.710 63.100 0.046 0.000 0.794 138 P CB 0.597 32.308 31.700 0.017 0.000 0.955 139 I N 2.173 122.771 120.570 0.046 0.000 2.377 139 I HA 0.353 4.523 4.170 -0.000 0.000 0.293 139 I C 0.460 176.592 176.117 0.025 0.000 0.987 139 I CA -0.938 60.377 61.300 0.026 0.000 1.185 139 I CB 1.881 39.901 38.000 0.034 0.000 1.341 139 I HN 0.158 nan 8.210 nan 0.000 0.455 140 V N 1.725 121.645 119.914 0.010 0.000 2.914 140 V HA 0.687 4.807 4.120 -0.000 0.000 0.314 140 V C -0.837 175.270 176.094 0.023 0.000 1.084 140 V CA -0.757 61.550 62.300 0.012 0.000 0.963 140 V CB 1.898 33.717 31.823 -0.007 0.000 1.025 140 V HN 0.756 nan 8.190 nan 0.000 0.432 141 D N 1.370 121.783 120.400 0.022 0.000 2.478 141 D HA 0.261 4.901 4.640 -0.000 0.000 0.263 141 D C 0.776 177.078 176.300 0.004 0.000 1.153 141 D CA -0.685 53.337 54.000 0.037 0.000 1.038 141 D CB 1.185 42.013 40.800 0.046 0.000 1.120 141 D HN 0.650 nan 8.370 nan 0.000 0.564 142 K N -1.044 119.363 120.400 0.011 0.000 2.360 142 K HA -0.054 4.266 4.320 -0.000 0.000 0.201 142 K C 0.648 177.234 176.600 -0.023 0.000 1.046 142 K CA 0.595 56.881 56.287 -0.001 0.000 0.945 142 K CB -0.044 32.461 32.500 0.009 0.000 0.750 142 K HN 0.283 nan 8.250 nan 0.000 0.464 143 N N -0.010 118.661 118.700 -0.048 0.000 2.398 143 N HA 0.001 4.741 4.740 -0.000 0.000 0.188 143 N C 0.670 176.139 175.510 -0.068 0.000 1.122 143 N CA 0.984 53.993 53.050 -0.068 0.000 0.866 143 N CB 0.879 39.300 38.487 -0.110 0.000 0.970 143 N HN 0.380 nan 8.380 nan 0.000 0.462 144 G N 0.996 109.763 108.800 -0.055 0.000 2.143 144 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.248 144 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.248 144 G C -0.573 174.292 174.900 -0.058 0.000 0.991 144 G CA -0.073 45.000 45.100 -0.045 0.000 0.689 144 G HN 0.248 nan 8.290 nan 0.000 0.522 145 D N -0.129 120.211 120.400 -0.101 0.000 2.255 145 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 145 D C 0.703 176.985 176.300 -0.030 0.000 1.078 145 D CA -0.275 53.658 54.000 -0.112 0.000 0.896 145 D CB 1.963 42.528 40.800 -0.392 0.000 1.194 145 D HN 0.045 nan 8.370 nan 0.000 0.429 146 V N 3.370 123.289 119.914 0.009 0.000 2.439 146 V HA 0.051 4.171 4.120 -0.000 0.000 0.271 146 V C 1.531 177.674 176.094 0.081 0.000 1.040 146 V CA -0.057 62.253 62.300 0.017 0.000 1.002 146 V CB 0.493 32.288 31.823 -0.047 0.000 1.000 146 V HN 0.455 nan 8.190 nan 0.000 0.477 147 I N 1.952 122.583 120.570 0.101 0.000 3.956 147 I HA 0.703 4.873 4.170 -0.000 0.000 0.333 147 I C 0.777 176.991 176.117 0.163 0.000 1.302 147 I CA 0.351 61.746 61.300 0.159 0.000 1.122 147 I CB 0.265 38.373 38.000 0.181 0.000 1.013 147 I HN 0.665 nan 8.210 nan 0.000 0.405 148 G N 1.202 110.085 108.800 0.140 0.000 2.327 148 G HA2 0.415 4.375 3.960 -0.000 0.000 0.291 148 G HA3 0.415 4.375 3.960 -0.000 0.000 0.291 148 G C -1.852 173.141 174.900 0.154 0.000 1.290 148 G CA -0.903 44.303 45.100 0.176 0.000 0.857 148 G HN 0.097 nan 8.290 nan 0.000 0.520 149 L N -0.333 121.003 121.223 0.188 0.000 2.354 149 L HA 0.610 4.950 4.340 -0.000 0.000 0.264 149 L C -0.875 176.129 176.870 0.224 0.000 1.008 149 L CA -1.127 53.830 54.840 0.195 0.000 0.819 149 L CB 2.373 44.559 42.059 0.212 0.000 1.339 149 L HN 0.690 nan 8.230 nan 0.000 0.420 150 Y N 0.500 120.865 120.300 0.108 0.000 2.310 150 Y HA 0.587 5.137 4.550 0.000 0.000 0.326 150 Y C 0.757 176.778 175.900 0.202 0.000 1.151 150 Y CA 0.469 58.650 58.100 0.136 0.000 1.195 150 Y CB 1.612 40.149 38.460 0.128 0.000 1.210 150 Y HN 0.682 nan 8.280 nan 0.000 0.483 151 G N 3.685 112.236 108.800 -0.414 0.000 2.155 151 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.130 151 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.130 151 G C -1.112 173.844 174.900 0.093 0.000 1.027 151 G CA -0.386 44.534 45.100 -0.299 0.000 0.705 151 G HN 0.733 nan 8.290 nan 0.000 0.496 152 N N 0.214 118.973 118.700 0.098 0.000 2.448 152 N HA 0.704 5.444 4.740 -0.000 0.000 0.279 152 N C 0.476 176.084 175.510 0.164 0.000 1.025 152 N CA 0.784 53.930 53.050 0.160 0.000 0.898 152 N CB 1.457 40.055 38.487 0.184 0.000 1.303 152 N HN 0.681 nan 8.380 nan 0.000 0.495 153 G N 0.519 109.436 108.800 0.195 0.000 2.726 153 G HA2 0.548 4.508 3.960 -0.000 0.000 0.198 153 G HA3 0.548 4.508 3.960 -0.000 0.000 0.198 153 G C -1.455 173.512 174.900 0.111 0.000 1.195 153 G CA 0.064 45.281 45.100 0.194 0.000 0.951 153 G HN 0.782 nan 8.290 nan 0.000 0.532 154 V N -1.790 118.141 119.914 0.029 0.000 3.078 154 V HA 0.817 4.937 4.120 -0.000 0.000 0.311 154 V C -0.807 175.347 176.094 0.098 0.000 1.138 154 V CA -1.061 61.241 62.300 0.004 0.000 1.007 154 V CB 1.858 33.578 31.823 -0.172 0.000 1.045 154 V HN 0.946 nan 8.190 nan 0.000 0.432 155 I N 3.887 124.531 120.570 0.124 0.000 2.336 155 I HA 0.474 4.644 4.170 -0.000 0.000 0.292 155 I C -0.018 176.133 176.117 0.058 0.000 0.991 155 I CA -0.678 60.707 61.300 0.142 0.000 1.227 155 I CB 1.584 39.667 38.000 0.138 0.000 1.366 155 I HN 0.688 nan 8.210 nan 0.000 0.466 156 M N 8.497 128.130 119.600 0.056 0.000 2.202 156 M HA 0.275 4.755 4.480 -0.000 0.000 0.316 156 M C -1.565 174.750 176.300 0.025 0.000 1.138 156 M CA -2.157 53.160 55.300 0.028 0.000 1.151 156 M CB -0.501 32.118 32.600 0.031 0.000 1.422 156 M HN 0.345 nan 8.290 nan 0.000 0.471 157 P HA -0.135 nan 4.420 nan 0.000 0.219 157 P C 0.661 177.970 177.300 0.015 0.000 1.146 157 P CA 1.278 64.384 63.100 0.010 0.000 0.808 157 P CB -0.087 31.616 31.700 0.005 0.000 0.779 158 N N -1.078 117.633 118.700 0.018 0.000 2.461 158 N HA 0.041 4.781 4.740 -0.000 0.000 0.188 158 N C 1.250 176.775 175.510 0.025 0.000 1.134 158 N CA 0.926 53.987 53.050 0.019 0.000 0.878 158 N CB -0.964 37.534 38.487 0.018 0.000 0.972 158 N HN 0.198 nan 8.380 nan 0.000 0.456 159 G N -0.525 108.296 108.800 0.034 0.000 2.195 159 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 159 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 159 G C 0.036 174.977 174.900 0.069 0.000 0.984 159 G CA 0.332 45.458 45.100 0.044 0.000 0.633 159 G HN 0.860 nan 8.290 nan 0.000 0.525 160 S N -0.118 115.623 115.700 0.069 0.000 2.564 160 S HA 0.545 5.015 4.470 -0.000 0.000 0.278 160 S C -0.186 174.504 174.600 0.150 0.000 1.333 160 S CA -0.442 57.812 58.200 0.091 0.000 1.048 160 S CB 1.697 64.931 63.200 0.058 0.000 0.900 160 S HN 1.048 nan 8.310 nan 0.000 0.505 161 Y N 2.658 122.981 120.300 0.038 0.000 2.323 161 Y HA 0.666 5.216 4.550 -0.000 0.000 0.331 161 Y C -0.590 175.364 175.900 0.090 0.000 1.092 161 Y CA -1.458 56.679 58.100 0.061 0.000 1.150 161 Y CB 0.728 39.225 38.460 0.062 0.000 1.200 161 Y HN 0.694 nan 8.280 nan 0.000 0.472 162 I N 4.950 125.168 120.570 -0.586 0.000 2.499 162 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 162 I C -0.683 175.020 176.117 -0.690 0.000 1.048 162 I CA -0.792 60.253 61.300 -0.425 0.000 1.062 162 I CB 1.991 39.968 38.000 -0.038 0.000 1.238 162 I HN 0.512 nan 8.210 nan 0.000 0.426 163 S N 4.323 119.684 115.700 -0.565 0.000 2.525 163 S HA 0.762 5.231 4.470 -0.000 0.000 0.290 163 S C 0.097 174.452 174.600 -0.408 0.000 1.152 163 S CA -0.455 57.501 58.200 -0.408 0.000 1.072 163 S CB 1.347 64.370 63.200 -0.294 0.000 1.027 163 S HN 0.688 nan 8.310 nan 0.000 0.500 164 A N 4.135 126.761 122.820 -0.323 0.000 2.466 164 A HA 0.376 4.696 4.320 -0.000 0.000 0.238 164 A C 0.183 177.667 177.584 -0.165 0.000 1.074 164 A CA -0.161 51.650 52.037 -0.377 0.000 0.774 164 A CB -0.269 18.711 19.000 -0.033 0.000 1.015 164 A HN 0.882 nan 8.150 nan 0.000 0.498 165 I N 2.469 122.945 120.570 -0.156 0.000 2.294 165 I HA 0.097 4.267 4.170 -0.000 0.000 0.295 165 I C -0.399 175.745 176.117 0.045 0.000 1.098 165 I CA -0.165 61.117 61.300 -0.030 0.000 1.277 165 I CB 0.508 38.469 38.000 -0.064 0.000 1.434 165 I HN 0.244 nan 8.210 nan 0.000 0.498 166 V N 6.638 126.610 119.914 0.097 0.000 2.455 166 V HA 0.279 4.399 4.120 -0.000 0.000 0.273 166 V C 0.055 176.254 176.094 0.176 0.000 1.045 166 V CA -0.051 62.327 62.300 0.129 0.000 0.976 166 V CB 1.033 32.950 31.823 0.157 0.000 0.993 166 V HN 0.717 nan 8.190 nan 0.000 0.475 167 Q N 3.496 123.376 119.800 0.132 0.000 2.472 167 Q HA 0.741 5.081 4.340 -0.000 0.000 0.281 167 Q C -0.626 175.371 176.000 -0.006 0.000 0.997 167 Q CA 0.117 56.015 55.803 0.157 0.000 0.828 167 Q CB 2.312 31.164 28.738 0.189 0.000 1.443 167 Q HN 0.832 nan 8.270 nan 0.000 0.390 168 G N 0.926 109.651 108.800 -0.126 0.000 2.766 168 G HA2 0.614 4.574 3.960 -0.000 0.000 0.288 168 G HA3 0.614 4.574 3.960 -0.000 0.000 0.288 168 G C -1.284 173.534 174.900 -0.136 0.000 1.408 168 G CA -0.734 44.221 45.100 -0.241 0.000 0.852 168 G HN 0.509 nan 8.290 nan 0.000 0.487 169 E N -0.256 119.861 120.200 -0.139 0.000 2.373 169 E HA 0.440 4.790 4.350 -0.000 0.000 0.263 169 E C 0.812 177.424 176.600 0.020 0.000 1.073 169 E CA -0.323 56.054 56.400 -0.038 0.000 0.894 169 E CB 0.950 30.617 29.700 -0.055 0.000 1.008 169 E HN 0.621 nan 8.360 nan 0.000 0.420 170 R N 0.000 120.560 120.500 0.101 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.181 56.100 0.134 0.000 0.921 170 R CB 0.000 30.344 30.300 0.074 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535