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 2rbs_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.813 176.300 -0.811 0.000 1.140 1 M CA 0.000 54.760 55.300 -0.900 0.000 0.988 1 M CB 0.000 31.526 32.600 -1.791 0.000 1.302 2 N N -0.152 118.150 118.700 -0.664 0.000 3.106 2 N HA 0.535 5.278 4.740 0.005 0.000 0.253 2 N C 0.023 175.400 175.510 -0.223 0.000 1.506 2 N CA -0.850 52.041 53.050 -0.264 0.000 0.876 2 N CB 0.780 39.243 38.487 -0.041 0.000 1.452 2 N HN 0.458 nan 8.380 nan 0.000 0.542 3 I N -0.339 120.193 120.570 -0.062 0.000 2.264 3 I HA 0.030 4.203 4.170 0.005 0.000 0.248 3 I C 1.024 176.977 176.117 -0.275 0.000 1.111 3 I CA 1.360 62.556 61.300 -0.174 0.000 1.382 3 I CB -0.508 37.340 38.000 -0.253 0.000 1.060 3 I HN 0.603 nan 8.210 nan 0.000 0.418 4 F N 0.905 120.779 119.950 -0.127 0.000 2.113 4 F HA -0.135 4.395 4.527 0.005 0.000 0.297 4 F C 2.495 178.337 175.800 0.070 0.000 1.103 4 F CA 1.696 59.667 58.000 -0.047 0.000 1.248 4 F CB -0.724 38.224 39.000 -0.086 0.000 0.999 4 F HN 0.092 nan 8.300 nan 0.000 0.475 5 E N -0.104 120.156 120.200 0.100 0.000 2.110 5 E HA -0.249 4.104 4.350 0.005 0.000 0.193 5 E C 2.209 178.747 176.600 -0.102 0.000 0.988 5 E CA 1.236 57.623 56.400 -0.021 0.000 0.804 5 E CB -0.279 29.338 29.700 -0.139 0.000 0.745 5 E HN 0.428 nan 8.360 nan 0.000 0.458 6 M N 0.704 120.159 119.600 -0.241 0.000 2.067 6 M HA -0.180 4.304 4.480 0.005 0.000 0.260 6 M C 2.151 178.366 176.300 -0.142 0.000 1.069 6 M CA 1.524 56.601 55.300 -0.371 0.000 1.117 6 M CB -0.008 32.304 32.600 -0.479 0.000 1.334 6 M HN 0.123 nan 8.290 nan 0.000 0.407 7 L N -0.252 120.920 121.223 -0.085 0.000 2.141 7 L HA -0.189 4.155 4.340 0.005 0.000 0.209 7 L C 2.613 179.438 176.870 -0.075 0.000 1.094 7 L CA 0.883 55.675 54.840 -0.080 0.000 0.763 7 L CB -0.573 41.382 42.059 -0.173 0.000 0.908 7 L HN 0.326 nan 8.230 nan 0.000 0.437 8 R N 0.936 121.428 120.500 -0.013 0.000 2.081 8 R HA -0.158 4.185 4.340 0.005 0.000 0.235 8 R C 1.990 178.259 176.300 -0.052 0.000 1.131 8 R CA 1.715 57.748 56.100 -0.111 0.000 0.960 8 R CB -0.606 29.684 30.300 -0.016 0.000 0.856 8 R HN 0.274 nan 8.270 nan 0.000 0.436 9 I N 0.466 121.045 120.570 0.014 0.000 2.179 9 I HA -0.254 3.919 4.170 0.005 0.000 0.242 9 I C 1.452 177.613 176.117 0.074 0.000 1.088 9 I CA 1.684 63.025 61.300 0.067 0.000 1.357 9 I CB -0.307 37.799 38.000 0.176 0.000 1.051 9 I HN 0.185 nan 8.210 nan 0.000 0.409 10 D N 0.219 120.683 120.400 0.106 0.000 2.224 10 D HA -0.112 4.531 4.640 0.005 0.000 0.205 10 D C 2.034 178.374 176.300 0.067 0.000 0.965 10 D CA 0.977 55.044 54.000 0.113 0.000 0.852 10 D CB -0.025 40.876 40.800 0.168 0.000 0.947 10 D HN 0.346 nan 8.370 nan 0.000 0.494 11 E N -0.097 120.113 120.200 0.018 0.000 2.389 11 E HA 0.232 4.585 4.350 0.005 0.000 0.199 11 E C 1.336 177.934 176.600 -0.003 0.000 0.978 11 E CA 0.428 56.850 56.400 0.037 0.000 0.912 11 E CB 0.843 30.557 29.700 0.023 0.000 0.907 11 E HN 0.170 nan 8.360 nan 0.000 0.494 12 G N 1.660 110.426 108.800 -0.056 0.000 2.750 12 G HA2 -0.216 3.748 3.960 0.005 0.000 0.228 12 G HA3 -0.216 3.748 3.960 0.005 0.000 0.228 12 G C -0.929 173.907 174.900 -0.107 0.000 1.367 12 G CA -0.114 44.935 45.100 -0.085 0.000 0.871 12 G HN 0.185 nan 8.290 nan 0.000 0.560 13 L N -0.121 121.039 121.223 -0.105 0.000 2.482 13 L HA 0.850 5.194 4.340 0.005 0.000 0.269 13 L C -0.183 176.640 176.870 -0.079 0.000 0.967 13 L CA -0.624 54.169 54.840 -0.078 0.000 0.851 13 L CB 1.627 43.644 42.059 -0.069 0.000 1.242 13 L HN 0.824 nan 8.230 nan 0.000 0.404 14 R N 5.286 125.762 120.500 -0.041 0.000 2.628 14 R HA 0.515 4.859 4.340 0.005 0.000 0.288 14 R C -0.020 176.335 176.300 0.091 0.000 0.980 14 R CA -0.747 55.333 56.100 -0.034 0.000 0.891 14 R CB 2.021 32.188 30.300 -0.222 0.000 1.188 14 R HN 0.704 nan 8.270 nan 0.000 0.450 15 L N 1.390 122.652 121.223 0.066 0.000 2.585 15 L HA 0.208 4.551 4.340 0.005 0.000 0.226 15 L C 0.137 177.063 176.870 0.093 0.000 1.113 15 L CA 0.715 55.600 54.840 0.075 0.000 0.876 15 L CB -0.027 42.056 42.059 0.041 0.000 1.072 15 L HN 0.353 nan 8.230 nan 0.000 0.468 16 K N 0.493 120.966 120.400 0.122 0.000 2.267 16 K HA 0.482 4.805 4.320 0.005 0.000 0.246 16 K C -0.344 176.380 176.600 0.207 0.000 0.954 16 K CA -0.923 55.439 56.287 0.125 0.000 0.824 16 K CB 2.612 35.169 32.500 0.095 0.000 1.167 16 K HN -0.114 nan 8.250 nan 0.000 0.431 17 I N 3.448 124.104 120.570 0.144 0.000 2.821 17 I HA -0.133 4.040 4.170 0.005 0.000 0.294 17 I C -0.164 176.104 176.117 0.252 0.000 1.210 17 I CA 0.536 61.920 61.300 0.139 0.000 1.430 17 I CB -0.394 37.627 38.000 0.036 0.000 1.356 17 I HN 0.557 nan 8.210 nan 0.000 0.563 18 Y N 4.483 124.880 120.300 0.162 0.000 2.638 18 Y HA 0.667 5.220 4.550 0.006 0.000 0.339 18 Y C -1.008 174.993 175.900 0.168 0.000 1.084 18 Y CA -1.597 56.592 58.100 0.148 0.000 1.068 18 Y CB 0.919 39.431 38.460 0.087 0.000 1.294 18 Y HN 0.251 nan 8.280 nan 0.000 0.480 19 K N 2.182 122.694 120.400 0.186 0.000 2.183 19 K HA 0.200 4.523 4.320 0.005 0.000 0.274 19 K C -0.828 175.844 176.600 0.121 0.000 1.009 19 K CA -0.831 55.451 56.287 -0.008 0.000 0.888 19 K CB 0.970 33.410 32.500 -0.100 0.000 1.078 19 K HN 0.814 nan 8.250 nan 0.000 0.459 20 D N 0.549 120.955 120.400 0.010 0.000 2.356 20 D HA -0.080 4.563 4.640 0.005 0.000 0.258 20 D C 0.947 177.278 176.300 0.052 0.000 1.279 20 D CA -0.192 53.883 54.000 0.126 0.000 1.016 20 D CB 0.052 40.914 40.800 0.104 0.000 1.107 20 D HN 0.385 nan 8.370 nan 0.000 0.544 21 T N -1.761 112.831 114.554 0.063 0.000 3.035 21 T HA -0.083 4.270 4.350 0.005 0.000 0.268 21 T C 0.940 175.601 174.700 -0.065 0.000 1.109 21 T CA 0.786 62.895 62.100 0.014 0.000 1.119 21 T CB -0.217 68.676 68.868 0.041 0.000 0.900 21 T HN 0.295 nan 8.240 nan 0.000 0.503 22 E N 0.053 120.172 120.200 -0.136 0.000 2.479 22 E HA 0.224 4.577 4.350 0.005 0.000 0.193 22 E C 1.473 177.700 176.600 -0.622 0.000 1.049 22 E CA 0.520 56.713 56.400 -0.346 0.000 0.870 22 E CB 0.197 29.680 29.700 -0.361 0.000 0.944 22 E HN 0.592 nan 8.360 nan 0.000 0.492 23 G N 1.116 109.669 108.800 -0.412 0.000 2.141 23 G HA2 -0.288 3.675 3.960 0.005 0.000 0.242 23 G HA3 -0.288 3.675 3.960 0.005 0.000 0.242 23 G C -0.122 174.523 174.900 -0.425 0.000 0.982 23 G CA -0.003 44.865 45.100 -0.387 0.000 0.662 23 G HN 0.298 nan 8.290 nan 0.000 0.527 24 Y N -0.474 119.716 120.300 -0.184 0.000 2.323 24 Y HA 0.557 5.110 4.550 0.004 0.000 0.331 24 Y C 0.991 176.748 175.900 -0.239 0.000 1.092 24 Y CA -1.467 56.499 58.100 -0.223 0.000 1.150 24 Y CB 0.837 39.227 38.460 -0.116 0.000 1.200 24 Y HN 0.179 nan 8.280 nan 0.000 0.472 25 Y N 2.050 122.393 120.300 0.071 0.000 2.717 25 Y HA 0.101 4.653 4.550 0.003 0.000 0.330 25 Y C 0.541 176.353 175.900 -0.146 0.000 1.217 25 Y CA 0.492 58.558 58.100 -0.057 0.000 1.506 25 Y CB 0.365 38.810 38.460 -0.024 0.000 1.268 25 Y HN 0.539 nan 8.280 nan 0.000 0.561 26 T N 4.647 119.102 114.554 -0.166 0.000 2.843 26 T HA 0.651 5.004 4.350 0.005 0.000 0.302 26 T C -1.273 173.173 174.700 -0.424 0.000 1.232 26 T CA -0.723 61.158 62.100 -0.366 0.000 1.009 26 T CB 2.014 70.513 68.868 -0.614 0.000 1.254 26 T HN 0.541 nan 8.240 nan 0.000 0.504 27 I N -0.285 120.227 120.570 -0.097 0.000 3.093 27 I HA 0.588 4.762 4.170 0.005 0.000 0.308 27 I C 0.583 176.874 176.117 0.290 0.000 1.303 27 I CA 0.314 61.705 61.300 0.152 0.000 0.975 27 I CB 1.713 39.794 38.000 0.135 0.000 1.286 27 I HN 0.925 nan 8.210 nan 0.000 0.459 28 G N 4.310 113.285 108.800 0.292 0.000 2.536 28 G HA2 -0.270 3.693 3.960 0.005 0.000 0.280 28 G HA3 -0.270 3.693 3.960 0.005 0.000 0.280 28 G C -0.154 174.843 174.900 0.163 0.000 1.152 28 G CA 0.270 45.481 45.100 0.185 0.000 0.970 28 G HN 0.711 nan 8.290 nan 0.000 0.549 29 I N 2.722 123.337 120.570 0.075 0.000 2.325 29 I HA 0.472 4.646 4.170 0.005 0.000 0.285 29 I C 1.407 177.611 176.117 0.145 0.000 1.128 29 I CA 0.672 61.911 61.300 -0.102 0.000 1.261 29 I CB 0.216 37.796 38.000 -0.699 0.000 1.529 29 I HN 1.790 nan 8.210 nan 0.000 0.557 30 G N 2.841 111.818 108.800 0.296 0.000 2.249 30 G HA2 -0.348 3.615 3.960 0.005 0.000 0.273 30 G HA3 -0.348 3.615 3.960 0.005 0.000 0.273 30 G C 0.170 175.257 174.900 0.311 0.000 1.036 30 G CA 0.086 45.416 45.100 0.383 0.000 0.824 30 G HN 0.776 nan 8.290 nan 0.000 0.504 31 H N -0.360 118.814 119.070 0.173 0.000 3.004 31 H HA 0.477 5.036 4.556 0.005 0.000 0.267 31 H C 0.730 176.057 175.328 -0.002 0.000 1.165 31 H CA -0.808 55.286 56.048 0.077 0.000 1.450 31 H CB 0.303 30.122 29.762 0.094 0.000 1.488 31 H HN 0.353 nan 8.280 nan 0.000 0.478 32 L N 5.826 126.802 121.223 -0.412 0.000 2.477 32 L HA 0.038 4.381 4.340 0.005 0.000 0.272 32 L C -0.035 176.597 176.870 -0.397 0.000 1.157 32 L CA 0.514 55.165 54.840 -0.315 0.000 0.889 32 L CB 0.158 42.065 42.059 -0.253 0.000 1.158 32 L HN 0.860 nan 8.230 nan 0.000 0.473 33 L N 3.197 124.331 121.223 -0.149 0.000 2.145 33 L HA 0.208 4.552 4.340 0.005 0.000 0.201 33 L C 0.878 177.717 176.870 -0.051 0.000 1.075 33 L CA 0.907 55.720 54.840 -0.045 0.000 0.773 33 L CB -0.099 41.991 42.059 0.051 0.000 0.936 33 L HN 0.817 nan 8.230 nan 0.000 0.451 34 T N -2.093 112.436 114.554 -0.042 0.000 2.827 34 T HA 0.178 4.532 4.350 0.005 0.000 0.328 34 T C -0.560 174.066 174.700 -0.124 0.000 1.598 34 T CA -0.669 61.393 62.100 -0.063 0.000 1.043 34 T CB 1.398 70.272 68.868 0.010 0.000 1.447 34 T HN -0.019 nan 8.240 nan 0.000 0.491 35 K N 1.096 121.346 120.400 -0.250 0.000 2.404 35 K HA 0.220 4.543 4.320 0.005 0.000 0.194 35 K C 0.755 177.318 176.600 -0.062 0.000 1.023 35 K CA -0.120 55.906 56.287 -0.435 0.000 1.094 35 K CB 0.384 32.429 32.500 -0.758 0.000 0.841 35 K HN 0.435 nan 8.250 nan 0.000 0.523 36 S N 2.341 118.054 115.700 0.022 0.000 2.549 36 S HA 0.085 4.558 4.470 0.005 0.000 0.283 36 S C -1.489 173.223 174.600 0.187 0.000 1.320 36 S CA -1.364 56.891 58.200 0.091 0.000 1.058 36 S CB 0.682 63.930 63.200 0.080 0.000 0.882 36 S HN 0.068 nan 8.310 nan 0.000 0.498 37 P HA 0.058 nan 4.420 nan 0.000 0.245 37 P C 0.049 177.527 177.300 0.296 0.000 1.212 37 P CA 0.115 63.322 63.100 0.177 0.000 0.774 37 P CB -0.003 31.756 31.700 0.097 0.000 0.999 38 S N 0.554 116.393 115.700 0.232 0.000 2.439 38 S HA 0.186 4.660 4.470 0.005 0.000 0.282 38 S C 1.069 175.705 174.600 0.058 0.000 1.170 38 S CA -0.736 57.550 58.200 0.144 0.000 1.054 38 S CB 0.089 63.328 63.200 0.065 0.000 0.956 38 S HN -0.105 nan 8.310 nan 0.000 0.490 39 L N 6.193 127.375 121.223 -0.068 0.000 2.131 39 L HA -0.025 4.319 4.340 0.005 0.000 0.210 39 L C 1.811 178.513 176.870 -0.280 0.000 1.092 39 L CA 1.879 56.440 54.840 -0.464 0.000 0.759 39 L CB -0.725 41.126 42.059 -0.347 0.000 0.903 39 L HN 0.638 nan 8.230 nan 0.000 0.435 40 N N 0.183 118.808 118.700 -0.126 0.000 2.166 40 N HA -0.115 4.628 4.740 0.005 0.000 0.186 40 N C 1.845 177.313 175.510 -0.070 0.000 1.019 40 N CA 1.457 54.457 53.050 -0.084 0.000 0.856 40 N CB -0.406 38.056 38.487 -0.042 0.000 0.993 40 N HN 0.546 nan 8.380 nan 0.000 0.426 41 A N 0.912 123.701 122.820 -0.051 0.000 1.902 41 A HA 0.041 4.364 4.320 0.005 0.000 0.217 41 A C 2.361 179.921 177.584 -0.040 0.000 1.181 41 A CA 1.815 53.837 52.037 -0.026 0.000 0.623 41 A CB -0.790 18.214 19.000 0.007 0.000 0.818 41 A HN 0.300 nan 8.150 nan 0.000 0.443 42 A N -0.085 122.682 122.820 -0.088 0.000 1.902 42 A HA -0.180 4.143 4.320 0.005 0.000 0.217 42 A C 2.108 179.636 177.584 -0.093 0.000 1.181 42 A CA 1.869 53.845 52.037 -0.102 0.000 0.623 42 A CB -0.440 18.390 19.000 -0.283 0.000 0.818 42 A HN 0.548 nan 8.150 nan 0.000 0.443 43 K N -0.120 120.207 120.400 -0.123 0.000 2.097 43 K HA -0.075 4.248 4.320 0.005 0.000 0.206 43 K C 2.374 178.950 176.600 -0.041 0.000 1.049 43 K CA 1.430 57.670 56.287 -0.078 0.000 0.933 43 K CB -0.190 32.260 32.500 -0.083 0.000 0.717 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 1.184 116.862 115.700 -0.036 0.000 2.356 44 S HA -0.136 4.337 4.470 0.005 0.000 0.223 44 S C 1.720 176.316 174.600 -0.007 0.000 1.032 44 S CA 1.181 59.370 58.200 -0.019 0.000 1.005 44 S CB -0.160 63.030 63.200 -0.017 0.000 0.867 44 S HN 0.268 nan 8.310 nan 0.000 0.449 45 E N 1.003 121.201 120.200 -0.003 0.000 2.085 45 E HA -0.124 4.229 4.350 0.005 0.000 0.194 45 E C 2.109 178.730 176.600 0.035 0.000 0.994 45 E CA 0.635 57.046 56.400 0.019 0.000 0.801 45 E CB -0.580 29.134 29.700 0.023 0.000 0.743 45 E HN 0.345 nan 8.360 nan 0.000 0.453 46 L N 1.966 123.204 121.223 0.025 0.000 1.994 46 L HA -0.178 4.166 4.340 0.005 0.000 0.208 46 L C 1.531 178.405 176.870 0.005 0.000 1.071 46 L CA 2.000 56.855 54.840 0.025 0.000 0.745 46 L CB -0.644 41.422 42.059 0.012 0.000 0.892 46 L HN -0.088 nan 8.230 nan 0.000 0.431 47 D N -0.360 120.039 120.400 -0.002 0.000 2.149 47 D HA -0.238 4.405 4.640 0.005 0.000 0.198 47 D C 2.140 178.439 176.300 -0.003 0.000 0.990 47 D CA 1.478 55.475 54.000 -0.005 0.000 0.839 47 D CB -0.111 40.684 40.800 -0.007 0.000 0.948 47 D HN 0.433 nan 8.370 nan 0.000 0.460 48 K N 0.549 120.951 120.400 0.002 0.000 2.057 48 K HA -0.044 4.279 4.320 0.005 0.000 0.206 48 K C 1.965 178.568 176.600 0.005 0.000 1.050 48 K CA 1.213 57.503 56.287 0.005 0.000 0.935 48 K CB -0.003 32.502 32.500 0.009 0.000 0.715 48 K HN 0.032 nan 8.250 nan 0.000 0.439 49 A N 0.990 123.815 122.820 0.008 0.000 1.929 49 A HA -0.060 4.263 4.320 0.005 0.000 0.216 49 A C 1.937 179.501 177.584 -0.033 0.000 1.176 49 A CA 1.059 53.090 52.037 -0.010 0.000 0.628 49 A CB -0.268 18.720 19.000 -0.021 0.000 0.816 49 A HN 0.296 nan 8.150 nan 0.000 0.444 50 I N -1.560 118.993 120.570 -0.029 0.000 2.852 50 I HA 0.106 4.280 4.170 0.005 0.000 0.264 50 I C 1.803 177.912 176.117 -0.014 0.000 1.179 50 I CA 1.411 62.695 61.300 -0.026 0.000 1.480 50 I CB -1.347 36.640 38.000 -0.022 0.000 1.111 50 I HN 0.516 nan 8.210 nan 0.000 0.441 51 G N 2.745 111.539 108.800 -0.009 0.000 2.132 51 G HA2 -0.251 3.712 3.960 0.005 0.000 0.228 51 G HA3 -0.251 3.712 3.960 0.005 0.000 0.228 51 G C 0.330 175.227 174.900 -0.005 0.000 1.000 51 G CA 0.415 45.512 45.100 -0.006 0.000 0.693 51 G HN 0.601 nan 8.290 nan 0.000 0.515 52 R N -1.765 118.732 120.500 -0.005 0.000 2.733 52 R HA 0.520 4.863 4.340 0.005 0.000 0.272 52 R C -0.756 175.541 176.300 -0.005 0.000 1.029 52 R CA -0.740 55.357 56.100 -0.004 0.000 0.888 52 R CB 0.357 30.655 30.300 -0.004 0.000 1.251 52 R HN 0.106 nan 8.270 nan 0.000 0.464 53 N N 0.347 119.044 118.700 -0.005 0.000 2.402 53 N HA 0.143 4.886 4.740 0.005 0.000 0.252 53 N C -0.119 175.388 175.510 -0.005 0.000 1.118 53 N CA -0.543 52.504 53.050 -0.006 0.000 0.945 53 N CB 0.594 39.078 38.487 -0.006 0.000 1.147 53 N HN 0.550 nan 8.380 nan 0.000 0.495 54 C N 2.373 121.670 119.300 -0.006 0.000 2.634 54 C HA 0.192 4.655 4.460 0.005 0.000 0.268 54 C C 1.074 176.062 174.990 -0.003 0.000 1.322 54 C CA -0.451 58.565 59.018 -0.003 0.000 1.737 54 C CB -1.747 25.992 27.740 -0.001 0.000 1.976 54 C HN 0.939 nan 8.230 nan 0.000 0.547 55 N N 0.717 119.412 118.700 -0.009 0.000 2.700 55 N HA -0.138 4.605 4.740 0.005 0.000 0.265 55 N C 0.859 176.363 175.510 -0.010 0.000 0.975 55 N CA 1.217 54.259 53.050 -0.013 0.000 0.800 55 N CB -1.126 37.356 38.487 -0.010 0.000 0.908 55 N HN 0.853 nan 8.380 nan 0.000 0.551 56 G N -2.059 106.734 108.800 -0.013 0.000 2.162 56 G HA2 -0.231 3.732 3.960 0.005 0.000 0.260 56 G HA3 -0.231 3.732 3.960 0.005 0.000 0.260 56 G C -0.101 174.809 174.900 0.018 0.000 0.976 56 G CA 0.384 45.479 45.100 -0.007 0.000 0.655 56 G HN 0.859 nan 8.290 nan 0.000 0.533 57 V N 1.505 121.429 119.914 0.018 0.000 2.760 57 V HA 0.778 4.901 4.120 0.005 0.000 0.309 57 V C 0.387 176.495 176.094 0.023 0.000 1.077 57 V CA -0.415 61.901 62.300 0.027 0.000 0.910 57 V CB 1.935 33.771 31.823 0.022 0.000 1.008 57 V HN 0.754 nan 8.190 nan 0.000 0.424 58 I N 0.906 121.495 120.570 0.031 0.000 3.206 58 I HA 0.907 5.080 4.170 0.005 0.000 0.313 58 I C 0.233 176.365 176.117 0.024 0.000 1.103 58 I CA -0.645 60.669 61.300 0.024 0.000 0.985 58 I CB 2.560 40.574 38.000 0.024 0.000 1.240 58 I HN 0.654 nan 8.210 nan 0.000 0.464 59 T N -1.167 113.398 114.554 0.018 0.000 2.881 59 T HA 0.308 4.662 4.350 0.005 0.000 0.278 59 T C 0.751 175.464 174.700 0.022 0.000 0.982 59 T CA -0.513 61.597 62.100 0.017 0.000 0.989 59 T CB 1.812 70.687 68.868 0.012 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.161 120.572 120.400 0.019 0.000 2.063 60 K HA -0.176 4.147 4.320 0.005 0.000 0.208 60 K C 1.443 178.060 176.600 0.029 0.000 1.048 60 K CA 1.892 58.192 56.287 0.022 0.000 0.928 60 K CB -0.352 32.156 32.500 0.014 0.000 0.713 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.720 121.133 120.400 0.022 0.000 2.123 61 D HA -0.155 4.488 4.640 0.005 0.000 0.196 61 D C 1.701 178.019 176.300 0.030 0.000 0.992 61 D CA 1.267 55.281 54.000 0.023 0.000 0.833 61 D CB -0.074 40.733 40.800 0.012 0.000 0.954 61 D HN 0.383 nan 8.370 nan 0.000 0.455 62 E N 0.395 120.609 120.200 0.023 0.000 2.077 62 E HA -0.111 4.243 4.350 0.005 0.000 0.193 62 E C 2.119 178.737 176.600 0.031 0.000 0.989 62 E CA 0.971 57.382 56.400 0.018 0.000 0.800 62 E CB -0.067 29.638 29.700 0.008 0.000 0.746 62 E HN 0.205 nan 8.360 nan 0.000 0.452 63 A N 1.437 124.284 122.820 0.046 0.000 1.908 63 A HA -0.267 4.056 4.320 0.005 0.000 0.218 63 A C 1.918 179.582 177.584 0.133 0.000 1.181 63 A CA 1.686 53.766 52.037 0.072 0.000 0.627 63 A CB -0.448 18.589 19.000 0.061 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.723 119.555 120.200 0.131 0.000 2.152 64 E HA -0.155 4.199 4.350 0.005 0.000 0.192 64 E C 2.059 178.779 176.600 0.200 0.000 0.983 64 E CA 1.122 57.648 56.400 0.210 0.000 0.818 64 E CB -0.080 29.701 29.700 0.136 0.000 0.758 64 E HN 0.668 nan 8.360 nan 0.000 0.467 65 K N 1.084 121.551 120.400 0.112 0.000 2.026 65 K HA -0.131 4.192 4.320 0.005 0.000 0.208 65 K C 2.084 178.746 176.600 0.103 0.000 1.048 65 K CA 0.898 57.234 56.287 0.082 0.000 0.929 65 K CB -0.016 32.506 32.500 0.036 0.000 0.713 65 K HN 0.073 nan 8.250 nan 0.000 0.439 66 L N 0.233 121.506 121.223 0.084 0.000 2.079 66 L HA -0.187 4.156 4.340 0.005 0.000 0.210 66 L C 2.470 179.504 176.870 0.273 0.000 1.081 66 L CA 0.969 55.844 54.840 0.059 0.000 0.752 66 L CB -0.542 41.426 42.059 -0.150 0.000 0.896 66 L HN 0.218 nan 8.230 nan 0.000 0.433 67 F N 1.533 121.585 119.950 0.170 0.000 2.102 67 F HA -0.202 4.328 4.527 0.005 0.000 0.298 67 F C 2.461 178.454 175.800 0.322 0.000 1.105 67 F CA 1.408 59.576 58.000 0.280 0.000 1.239 67 F CB -0.575 38.577 39.000 0.253 0.000 0.991 67 F HN 0.110 nan 8.300 nan 0.000 0.474 68 N N 0.554 119.402 118.700 0.246 0.000 2.069 68 N HA -0.209 4.534 4.740 0.005 0.000 0.191 68 N C 1.876 177.468 175.510 0.138 0.000 1.031 68 N CA 1.702 54.861 53.050 0.182 0.000 0.852 68 N CB -0.611 37.936 38.487 0.100 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.288 120.168 119.800 0.132 0.000 2.084 69 Q HA -0.121 4.222 4.340 0.005 0.000 0.202 69 Q C 1.062 177.131 176.000 0.115 0.000 0.978 69 Q CA 1.137 57.002 55.803 0.103 0.000 0.844 69 Q CB -0.041 28.749 28.738 0.086 0.000 0.898 69 Q HN 0.359 nan 8.270 nan 0.000 0.426 70 D N -0.134 120.381 120.400 0.192 0.000 2.149 70 D HA -0.091 4.553 4.640 0.005 0.000 0.201 70 D C 1.994 178.411 176.300 0.196 0.000 0.972 70 D CA 0.715 54.828 54.000 0.188 0.000 0.835 70 D CB -0.039 40.939 40.800 0.296 0.000 0.966 70 D HN 0.034 nan 8.370 nan 0.000 0.476 71 V N 1.195 121.205 119.914 0.160 0.000 2.307 71 V HA -0.214 3.909 4.120 0.005 0.000 0.245 71 V C 2.186 178.263 176.094 -0.028 0.000 1.045 71 V CA 1.700 63.985 62.300 -0.026 0.000 1.024 71 V CB -0.410 31.089 31.823 -0.539 0.000 0.651 71 V HN 0.083 nan 8.190 nan 0.000 0.449 72 D N 0.436 120.838 120.400 0.003 0.000 2.116 72 D HA -0.185 4.458 4.640 0.005 0.000 0.193 72 D C 2.132 178.431 176.300 -0.003 0.000 0.998 72 D CA 1.837 55.844 54.000 0.012 0.000 0.836 72 D CB -0.162 40.662 40.800 0.040 0.000 0.951 72 D HN 0.379 nan 8.370 nan 0.000 0.449 73 A N 0.367 123.191 122.820 0.008 0.000 1.930 73 A HA 0.059 4.382 4.320 0.005 0.000 0.217 73 A C 2.356 179.918 177.584 -0.036 0.000 1.175 73 A CA 2.175 54.205 52.037 -0.013 0.000 0.627 73 A CB -0.807 18.187 19.000 -0.009 0.000 0.815 73 A HN 0.305 nan 8.150 nan 0.000 0.443 74 A N -0.432 122.376 122.820 -0.019 0.000 1.877 74 A HA -0.003 4.320 4.320 0.005 0.000 0.216 74 A C 2.236 179.770 177.584 -0.082 0.000 1.186 74 A CA 1.833 53.854 52.037 -0.027 0.000 0.620 74 A CB -0.949 18.093 19.000 0.069 0.000 0.822 74 A HN 0.378 nan 8.150 nan 0.000 0.443 75 V N -0.059 119.800 119.914 -0.091 0.000 2.261 75 V HA -0.274 3.850 4.120 0.005 0.000 0.246 75 V C 2.617 178.606 176.094 -0.175 0.000 1.047 75 V CA 2.306 64.504 62.300 -0.170 0.000 1.015 75 V CB -0.878 30.882 31.823 -0.105 0.000 0.642 75 V HN 0.522 nan 8.190 nan 0.000 0.446 76 R N 0.212 120.653 120.500 -0.098 0.000 2.105 76 R HA -0.112 4.231 4.340 0.005 0.000 0.239 76 R C 2.444 178.692 176.300 -0.086 0.000 1.135 76 R CA 1.437 57.491 56.100 -0.077 0.000 0.967 76 R CB -0.859 29.415 30.300 -0.042 0.000 0.861 76 R HN 0.616 nan 8.270 nan 0.000 0.442 77 G N 1.305 110.052 108.800 -0.089 0.000 2.480 77 G HA2 -0.259 3.704 3.960 0.005 0.000 0.216 77 G HA3 -0.259 3.704 3.960 0.005 0.000 0.216 77 G C 1.423 176.258 174.900 -0.107 0.000 1.200 77 G CA 0.828 45.877 45.100 -0.085 0.000 0.782 77 G HN 0.167 nan 8.290 nan 0.000 0.554 78 I N 0.671 121.146 120.570 -0.159 0.000 2.145 78 I HA -0.238 3.935 4.170 0.005 0.000 0.244 78 I C 2.690 178.701 176.117 -0.176 0.000 1.075 78 I CA 1.010 62.189 61.300 -0.201 0.000 1.332 78 I CB -0.211 37.560 38.000 -0.380 0.000 1.033 78 I HN 0.138 nan 8.210 nan 0.000 0.410 79 L N -0.200 120.909 121.223 -0.190 0.000 2.275 79 L HA -0.142 4.201 4.340 0.005 0.000 0.215 79 L C 2.445 179.281 176.870 -0.056 0.000 1.119 79 L CA 1.011 55.785 54.840 -0.110 0.000 0.790 79 L CB -0.523 41.481 42.059 -0.093 0.000 0.919 79 L HN 0.199 nan 8.230 nan 0.000 0.443 80 R N -0.418 120.047 120.500 -0.058 0.000 2.275 80 R HA 0.024 4.367 4.340 0.005 0.000 0.199 80 R C 0.688 176.970 176.300 -0.030 0.000 0.989 80 R CA -0.040 56.037 56.100 -0.037 0.000 1.016 80 R CB -0.072 30.206 30.300 -0.037 0.000 0.918 80 R HN 0.210 nan 8.270 nan 0.000 0.473 81 N N 0.746 119.424 118.700 -0.037 0.000 2.414 81 N HA 0.093 4.836 4.740 0.005 0.000 0.256 81 N C 0.310 175.813 175.510 -0.012 0.000 1.029 81 N CA 0.026 53.060 53.050 -0.026 0.000 0.948 81 N CB 1.695 40.162 38.487 -0.034 0.000 1.102 81 N HN 0.031 nan 8.380 nan 0.000 0.496 82 A N 4.480 127.297 122.820 -0.005 0.000 2.067 82 A HA -0.088 4.235 4.320 0.005 0.000 0.219 82 A C 1.891 179.481 177.584 0.009 0.000 1.158 82 A CA 1.221 53.260 52.037 0.003 0.000 0.661 82 A CB -0.006 18.995 19.000 0.002 0.000 0.801 82 A HN 0.746 nan 8.150 nan 0.000 0.452 83 K N -0.709 119.695 120.400 0.008 0.000 2.211 83 K HA 0.196 4.520 4.320 0.005 0.000 0.201 83 K C 1.621 178.234 176.600 0.022 0.000 1.052 83 K CA 0.728 57.024 56.287 0.014 0.000 0.973 83 K CB -0.119 32.388 32.500 0.013 0.000 0.766 83 K HN 0.447 nan 8.250 nan 0.000 0.466 84 L N 0.859 122.092 121.223 0.016 0.000 2.162 84 L HA -0.023 4.320 4.340 0.005 0.000 0.205 84 L C 2.513 179.424 176.870 0.068 0.000 1.086 84 L CA 0.746 55.605 54.840 0.031 0.000 0.778 84 L CB -0.317 41.739 42.059 -0.004 0.000 0.928 84 L HN 0.097 nan 8.230 nan 0.000 0.446 85 K N 0.886 121.313 120.400 0.045 0.000 2.020 85 K HA -0.176 4.147 4.320 0.005 0.000 0.212 85 K C -0.501 176.174 176.600 0.124 0.000 1.050 85 K CA 1.834 58.167 56.287 0.077 0.000 0.929 85 K CB -0.830 31.692 32.500 0.038 0.000 0.714 85 K HN 0.169 nan 8.250 nan 0.000 0.443 86 P HA -0.117 nan 4.420 nan 0.000 0.218 86 P C 1.502 178.853 177.300 0.084 0.000 1.149 86 P CA 1.103 64.246 63.100 0.072 0.000 0.817 86 P CB -0.015 31.711 31.700 0.043 0.000 0.785 87 V N -0.866 119.105 119.914 0.095 0.000 2.323 87 V HA -0.238 3.885 4.120 0.005 0.000 0.244 87 V C 2.622 178.805 176.094 0.148 0.000 1.041 87 V CA 1.597 63.956 62.300 0.099 0.000 1.025 87 V CB -1.637 30.234 31.823 0.080 0.000 0.656 87 V HN -0.039 nan 8.190 nan 0.000 0.451 88 Y N 1.702 122.036 120.300 0.057 0.000 2.114 88 Y HA -0.292 4.261 4.550 0.005 0.000 0.282 88 Y C 2.345 178.281 175.900 0.061 0.000 1.165 88 Y CA 2.209 60.349 58.100 0.067 0.000 1.148 88 Y CB -0.343 38.144 38.460 0.046 0.000 0.972 88 Y HN 0.297 nan 8.280 nan 0.000 0.504 89 D N -0.823 119.669 120.400 0.153 0.000 2.263 89 D HA -0.149 4.495 4.640 0.005 0.000 0.208 89 D C 2.383 178.684 176.300 0.002 0.000 0.971 89 D CA 1.432 55.466 54.000 0.057 0.000 0.867 89 D CB -0.391 40.473 40.800 0.107 0.000 0.929 89 D HN 0.503 nan 8.370 nan 0.000 0.492 90 S N -0.538 115.178 115.700 0.027 0.000 2.489 90 S HA -0.010 4.463 4.470 0.005 0.000 0.228 90 S C 1.046 175.674 174.600 0.048 0.000 0.995 90 S CA -0.058 58.164 58.200 0.036 0.000 0.934 90 S CB -0.174 63.055 63.200 0.048 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 3.065 124.293 121.223 0.008 0.000 2.439 91 L HA 0.328 4.671 4.340 0.005 0.000 0.261 91 L C 0.636 177.467 176.870 -0.064 0.000 1.153 91 L CA -0.833 54.019 54.840 0.020 0.000 0.808 91 L CB 0.416 42.462 42.059 -0.022 0.000 1.126 91 L HN 0.416 nan 8.230 nan 0.000 0.460 92 D N 1.214 121.583 120.400 -0.051 0.000 2.371 92 D HA 0.071 4.715 4.640 0.005 0.000 0.242 92 D C 0.753 176.961 176.300 -0.155 0.000 1.218 92 D CA -0.128 53.816 54.000 -0.093 0.000 0.945 92 D CB 1.379 42.121 40.800 -0.097 0.000 1.137 92 D HN 0.575 nan 8.370 nan 0.000 0.464 93 A N 0.813 123.557 122.820 -0.126 0.000 1.933 93 A HA -0.109 4.215 4.320 0.005 0.000 0.218 93 A C 2.355 179.845 177.584 -0.156 0.000 1.175 93 A CA 1.432 53.401 52.037 -0.113 0.000 0.628 93 A CB -0.829 18.148 19.000 -0.037 0.000 0.814 93 A HN 0.446 nan 8.150 nan 0.000 0.444 94 V N -0.080 119.684 119.914 -0.250 0.000 2.307 94 V HA -0.241 3.882 4.120 0.005 0.000 0.245 94 V C 2.577 178.355 176.094 -0.527 0.000 1.045 94 V CA 2.161 64.158 62.300 -0.506 0.000 1.024 94 V CB -0.804 30.582 31.823 -0.729 0.000 0.651 94 V HN 0.526 nan 8.190 nan 0.000 0.449 95 R N -0.278 119.974 120.500 -0.413 0.000 2.148 95 R HA -0.084 4.259 4.340 0.005 0.000 0.227 95 R C 2.484 178.631 176.300 -0.254 0.000 1.103 95 R CA 1.032 56.914 56.100 -0.363 0.000 0.983 95 R CB -0.321 29.855 30.300 -0.206 0.000 0.874 95 R HN 0.475 nan 8.270 nan 0.000 0.451 96 R N -0.125 120.243 120.500 -0.221 0.000 2.120 96 R HA -0.121 4.222 4.340 0.005 0.000 0.234 96 R C 2.288 178.572 176.300 -0.027 0.000 1.123 96 R CA 1.396 57.386 56.100 -0.183 0.000 0.975 96 R CB -0.338 29.723 30.300 -0.398 0.000 0.866 96 R HN 0.266 nan 8.270 nan 0.000 0.446 97 C N -0.192 119.038 119.300 -0.118 0.000 2.440 97 C HA -0.017 4.446 4.460 0.005 0.000 0.278 97 C C 2.898 177.793 174.990 -0.158 0.000 1.295 97 C CA 0.610 59.589 59.018 -0.066 0.000 1.738 97 C CB -0.887 26.887 27.740 0.056 0.000 1.987 97 C HN 0.584 nan 8.230 nan 0.000 0.492 98 A N 0.820 123.404 122.820 -0.392 0.000 1.908 98 A HA -0.022 4.301 4.320 0.005 0.000 0.218 98 A C 2.376 179.735 177.584 -0.375 0.000 1.181 98 A CA 2.260 53.926 52.037 -0.619 0.000 0.627 98 A CB -0.952 17.148 19.000 -1.500 0.000 0.818 98 A HN 0.579 nan 8.150 nan 0.000 0.445 99 A N -0.073 122.668 122.820 -0.132 0.000 1.877 99 A HA -0.102 4.221 4.320 0.005 0.000 0.216 99 A C 2.123 179.776 177.584 0.115 0.000 1.186 99 A CA 1.592 53.770 52.037 0.236 0.000 0.620 99 A CB -0.656 18.593 19.000 0.414 0.000 0.822 99 A HN 0.512 nan 8.150 nan 0.000 0.443 100 I N 0.039 120.667 120.570 0.096 0.000 2.226 100 I HA -0.272 3.901 4.170 0.005 0.000 0.245 100 I C 2.527 178.680 176.117 0.061 0.000 1.100 100 I CA 1.424 62.757 61.300 0.056 0.000 1.374 100 I CB -0.480 37.536 38.000 0.027 0.000 1.057 100 I HN 0.430 nan 8.210 nan 0.000 0.413 101 N N 1.024 119.736 118.700 0.021 0.000 2.043 101 N HA -0.272 4.471 4.740 0.005 0.000 0.193 101 N C 1.922 177.505 175.510 0.122 0.000 1.037 101 N CA 1.816 54.895 53.050 0.049 0.000 0.851 101 N CB -0.162 38.345 38.487 0.033 0.000 1.027 101 N HN 0.432 nan 8.380 nan 0.000 0.422 102 Q N 0.084 119.916 119.800 0.053 0.000 2.084 102 Q HA -0.067 4.276 4.340 0.005 0.000 0.202 102 Q C 2.050 177.987 176.000 -0.104 0.000 0.978 102 Q CA 1.324 57.074 55.803 -0.088 0.000 0.844 102 Q CB 0.165 28.728 28.738 -0.292 0.000 0.898 102 Q HN 0.188 nan 8.270 nan 0.000 0.426 103 V N 0.474 120.364 119.914 -0.041 0.000 2.427 103 V HA -0.220 3.903 4.120 0.005 0.000 0.248 103 V C 1.897 178.014 176.094 0.038 0.000 1.051 103 V CA 1.714 63.989 62.300 -0.040 0.000 1.048 103 V CB -0.662 31.136 31.823 -0.042 0.000 0.666 103 V HN 0.428 nan 8.190 nan 0.000 0.456 104 F N 0.610 120.540 119.950 -0.033 0.000 2.126 104 F HA -0.278 4.252 4.527 0.006 0.000 0.299 104 F C 2.620 178.439 175.800 0.031 0.000 1.096 104 F CA 2.413 60.419 58.000 0.010 0.000 1.255 104 F CB -0.050 38.976 39.000 0.044 0.000 0.997 104 F HN 0.125 nan 8.300 nan 0.000 0.479 105 Q N -0.267 119.731 119.800 0.330 0.000 2.049 105 Q HA -0.162 4.181 4.340 0.005 0.000 0.198 105 Q C 2.013 178.077 176.000 0.107 0.000 0.971 105 Q CA 1.699 57.655 55.803 0.255 0.000 0.833 105 Q CB -0.014 28.904 28.738 0.302 0.000 0.896 105 Q HN 0.477 nan 8.270 nan 0.000 0.434 106 M N -0.772 118.835 119.600 0.011 0.000 2.516 106 M HA 0.219 4.702 4.480 0.005 0.000 0.259 106 M C 0.733 177.006 176.300 -0.044 0.000 1.146 106 M CA 0.585 55.867 55.300 -0.031 0.000 1.122 106 M CB 1.045 33.546 32.600 -0.166 0.000 1.341 106 M HN 0.302 nan 8.290 nan 0.000 0.478 107 G N 1.345 110.104 108.800 -0.068 0.000 2.787 107 G HA2 -0.236 3.727 3.960 0.005 0.000 0.685 107 G HA3 -0.236 3.727 3.960 0.005 0.000 0.685 107 G C -0.007 174.845 174.900 -0.079 0.000 1.437 107 G CA 0.012 45.065 45.100 -0.078 0.000 0.872 107 G HN 0.442 nan 8.290 nan 0.000 0.566 108 E N -0.640 119.517 120.200 -0.071 0.000 2.031 108 E HA -0.161 4.192 4.350 0.005 0.000 0.193 108 E C 2.855 179.431 176.600 -0.041 0.000 0.994 108 E CA 2.630 58.993 56.400 -0.062 0.000 0.800 108 E CB -0.182 29.485 29.700 -0.055 0.000 0.752 108 E HN 0.866 nan 8.360 nan 0.000 0.447 109 T N -2.178 112.359 114.554 -0.029 0.000 2.881 109 T HA -0.069 4.284 4.350 0.005 0.000 0.270 109 T C 1.917 176.624 174.700 0.012 0.000 1.068 109 T CA 0.885 62.981 62.100 -0.007 0.000 1.131 109 T CB -0.583 68.279 68.868 -0.010 0.000 0.871 109 T HN 0.244 nan 8.240 nan 0.000 0.479 110 G N 1.668 110.465 108.800 -0.005 0.000 2.448 110 G HA2 -0.061 3.902 3.960 0.005 0.000 0.219 110 G HA3 -0.061 3.902 3.960 0.005 0.000 0.219 110 G C 1.437 176.360 174.900 0.038 0.000 1.127 110 G CA 0.987 46.096 45.100 0.016 0.000 0.766 110 G HN 0.784 nan 8.290 nan 0.000 0.552 111 V N -2.612 117.291 119.914 -0.019 0.000 3.342 111 V HA 0.681 4.804 4.120 0.005 0.000 0.322 111 V C 2.179 178.386 176.094 0.188 0.000 1.370 111 V CA 0.457 62.751 62.300 -0.010 0.000 1.170 111 V CB 0.034 31.668 31.823 -0.314 0.000 1.101 111 V HN 0.262 nan 8.190 nan 0.000 0.442 112 A N 1.569 124.473 122.820 0.139 0.000 1.972 112 A HA 0.065 4.388 4.320 0.005 0.000 0.219 112 A C 2.136 179.793 177.584 0.122 0.000 1.169 112 A CA 1.801 53.901 52.037 0.104 0.000 0.635 112 A CB -0.913 18.123 19.000 0.060 0.000 0.810 112 A HN 0.847 nan 8.150 nan 0.000 0.446 113 G N -2.460 106.436 108.800 0.159 0.000 2.920 113 G HA2 0.186 4.149 3.960 0.005 0.000 0.208 113 G HA3 0.186 4.149 3.960 0.005 0.000 0.208 113 G C 0.541 175.402 174.900 -0.064 0.000 1.159 113 G CA 0.024 45.137 45.100 0.022 0.000 0.784 113 G HN 0.395 nan 8.290 nan 0.000 0.535 114 F N 1.210 121.148 119.950 -0.020 0.000 2.663 114 F HA 0.182 4.712 4.527 0.005 0.000 0.299 114 F C 2.266 178.045 175.800 -0.035 0.000 1.143 114 F CA -0.049 57.933 58.000 -0.030 0.000 1.387 114 F CB -0.132 38.833 39.000 -0.059 0.000 1.019 114 F HN -0.034 nan 8.300 nan 0.000 0.523 115 T N -0.251 114.349 114.554 0.077 0.000 2.653 115 T HA -0.249 4.104 4.350 0.005 0.000 0.268 115 T C 1.970 176.679 174.700 0.015 0.000 1.035 115 T CA 1.841 63.963 62.100 0.037 0.000 1.154 115 T CB -0.147 68.729 68.868 0.012 0.000 0.862 115 T HN 0.304 nan 8.240 nan 0.000 0.441 116 N N 0.767 119.462 118.700 -0.008 0.000 2.216 116 N HA 0.011 4.754 4.740 0.005 0.000 0.183 116 N C 2.212 177.716 175.510 -0.010 0.000 1.017 116 N CA 0.843 53.882 53.050 -0.019 0.000 0.861 116 N CB -0.434 38.030 38.487 -0.038 0.000 0.986 116 N HN 0.269 nan 8.380 nan 0.000 0.428 117 S N 1.427 117.138 115.700 0.019 0.000 2.368 117 S HA 0.034 4.508 4.470 0.005 0.000 0.225 117 S C 2.167 176.762 174.600 -0.008 0.000 1.030 117 S CA 0.558 58.777 58.200 0.032 0.000 0.999 117 S CB -0.223 63.063 63.200 0.144 0.000 0.844 117 S HN 0.218 nan 8.310 nan 0.000 0.459 118 L N 1.008 122.241 121.223 0.016 0.000 2.042 118 L HA -0.149 4.194 4.340 0.005 0.000 0.210 118 L C 2.725 179.581 176.870 -0.023 0.000 1.076 118 L CA 1.426 56.261 54.840 -0.008 0.000 0.749 118 L CB -0.406 41.666 42.059 0.020 0.000 0.893 118 L HN 0.259 nan 8.230 nan 0.000 0.432 119 R N 0.086 120.572 120.500 -0.023 0.000 2.073 119 R HA -0.174 4.169 4.340 0.005 0.000 0.234 119 R C 2.347 178.605 176.300 -0.070 0.000 1.134 119 R CA 1.592 57.668 56.100 -0.039 0.000 0.952 119 R CB -0.159 30.121 30.300 -0.034 0.000 0.850 119 R HN 0.272 nan 8.270 nan 0.000 0.433 120 M N 0.440 119.997 119.600 -0.072 0.000 2.159 120 M HA -0.173 4.310 4.480 0.005 0.000 0.263 120 M C 2.243 178.444 176.300 -0.166 0.000 1.063 120 M CA 1.527 56.762 55.300 -0.108 0.000 1.110 120 M CB -0.216 32.342 32.600 -0.070 0.000 1.374 120 M HN 0.197 nan 8.290 nan 0.000 0.411 121 L N -0.309 120.853 121.223 -0.103 0.000 2.017 121 L HA -0.254 4.090 4.340 0.005 0.000 0.208 121 L C 2.659 179.457 176.870 -0.121 0.000 1.073 121 L CA 1.538 56.346 54.840 -0.053 0.000 0.745 121 L CB -0.701 41.355 42.059 -0.004 0.000 0.894 121 L HN 0.395 nan 8.230 nan 0.000 0.432 122 Q N -0.148 119.603 119.800 -0.081 0.000 2.124 122 Q HA -0.245 4.099 4.340 0.005 0.000 0.202 122 Q C 2.122 178.033 176.000 -0.149 0.000 0.977 122 Q CA 1.430 57.190 55.803 -0.072 0.000 0.850 122 Q CB 0.083 28.800 28.738 -0.035 0.000 0.901 122 Q HN 0.529 nan 8.270 nan 0.000 0.429 123 Q N -0.037 119.644 119.800 -0.199 0.000 2.488 123 Q HA -0.048 4.295 4.340 0.005 0.000 0.211 123 Q C -0.272 175.482 176.000 -0.410 0.000 0.967 123 Q CA 0.512 56.175 55.803 -0.234 0.000 0.926 123 Q CB 0.287 28.913 28.738 -0.188 0.000 0.992 123 Q HN 0.220 nan 8.270 nan 0.000 0.506 124 K N 0.198 120.172 120.400 -0.710 0.000 3.129 124 K HA -0.202 4.121 4.320 0.005 0.000 0.273 124 K C -0.703 175.106 176.600 -1.318 0.000 1.123 124 K CA 0.501 55.883 56.287 -1.509 0.000 0.800 124 K CB -1.322 30.634 32.500 -0.907 0.000 1.238 124 K HN 0.265 nan 8.250 nan 0.000 0.492 125 R N 0.355 120.401 120.500 -0.757 0.000 3.266 125 R HA 0.072 4.415 4.340 0.005 0.000 0.224 125 R C 0.676 176.850 176.300 -0.211 0.000 1.525 125 R CA -0.199 55.664 56.100 -0.395 0.000 1.364 125 R CB -0.200 29.969 30.300 -0.218 0.000 1.276 125 R HN 0.301 nan 8.270 nan 0.000 0.660 126 W N 0.577 121.882 121.300 0.007 0.000 2.381 126 W HA -0.132 4.531 4.660 0.005 0.000 0.301 126 W C 1.260 177.794 176.519 0.026 0.000 1.205 126 W CA 0.274 57.632 57.345 0.022 0.000 1.285 126 W CB 0.093 29.573 29.460 0.034 0.000 1.133 126 W HN 0.386 nan 8.180 nan 0.000 0.521 127 D N 0.227 120.765 120.400 0.231 0.000 2.144 127 D HA -0.145 4.498 4.640 0.005 0.000 0.200 127 D C 1.767 178.121 176.300 0.091 0.000 0.978 127 D CA 1.359 55.444 54.000 0.141 0.000 0.833 127 D CB -0.429 40.429 40.800 0.098 0.000 0.961 127 D HN 0.236 nan 8.370 nan 0.000 0.470 128 E N 0.388 120.621 120.200 0.055 0.000 2.077 128 E HA -0.131 4.222 4.350 0.005 0.000 0.193 128 E C 2.092 178.712 176.600 0.032 0.000 0.989 128 E CA 1.011 57.423 56.400 0.022 0.000 0.800 128 E CB -0.068 29.623 29.700 -0.014 0.000 0.746 128 E HN 0.209 nan 8.360 nan 0.000 0.452 129 A N 1.454 124.306 122.820 0.054 0.000 1.908 129 A HA -0.166 4.157 4.320 0.005 0.000 0.218 129 A C 2.396 180.038 177.584 0.096 0.000 1.181 129 A CA 1.810 53.883 52.037 0.062 0.000 0.627 129 A CB -0.734 18.319 19.000 0.088 0.000 0.818 129 A HN 0.307 nan 8.150 nan 0.000 0.445 130 A N -0.670 122.233 122.820 0.138 0.000 1.902 130 A HA -0.007 4.316 4.320 0.005 0.000 0.217 130 A C 2.241 179.873 177.584 0.080 0.000 1.181 130 A CA 1.802 53.928 52.037 0.148 0.000 0.623 130 A CB -0.929 18.165 19.000 0.155 0.000 0.818 130 A HN 0.392 nan 8.150 nan 0.000 0.443 131 V N 1.057 120.996 119.914 0.043 0.000 2.295 131 V HA -0.266 3.857 4.120 0.005 0.000 0.246 131 V C 2.514 178.597 176.094 -0.019 0.000 1.049 131 V CA 2.172 64.467 62.300 -0.008 0.000 1.024 131 V CB -0.880 30.938 31.823 -0.008 0.000 0.648 131 V HN 0.744 nan 8.190 nan 0.000 0.447 132 N N 0.133 118.839 118.700 0.010 0.000 2.142 132 N HA -0.115 4.628 4.740 0.005 0.000 0.186 132 N C 1.898 177.435 175.510 0.045 0.000 1.023 132 N CA 1.299 54.351 53.050 0.002 0.000 0.852 132 N CB -0.070 38.417 38.487 -0.000 0.000 0.998 132 N HN 0.422 nan 8.380 nan 0.000 0.424 133 L N 0.784 122.092 121.223 0.142 0.000 2.127 133 L HA -0.135 4.208 4.340 0.005 0.000 0.211 133 L C 2.354 179.429 176.870 0.341 0.000 1.089 133 L CA 1.247 56.300 54.840 0.354 0.000 0.757 133 L CB -0.313 42.011 42.059 0.442 0.000 0.899 133 L HN 0.184 nan 8.230 nan 0.000 0.434 134 A N -0.838 122.006 122.820 0.040 0.000 2.169 134 A HA -0.037 4.286 4.320 0.005 0.000 0.212 134 A C 1.216 178.652 177.584 -0.246 0.000 1.153 134 A CA 0.371 52.210 52.037 -0.329 0.000 0.756 134 A CB -0.149 18.372 19.000 -0.799 0.000 0.813 134 A HN 0.224 nan 8.150 nan 0.000 0.471 135 K N 1.954 122.304 120.400 -0.084 0.000 2.502 135 K HA 0.237 4.560 4.320 0.005 0.000 0.244 135 K C -0.631 175.964 176.600 -0.009 0.000 1.249 135 K CA 0.184 56.438 56.287 -0.055 0.000 1.193 135 K CB -0.173 32.286 32.500 -0.068 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.115 114.646 115.700 0.102 0.000 2.550 136 S HA 0.272 4.745 4.470 0.005 0.000 0.270 136 S C 0.559 175.312 174.600 0.254 0.000 1.145 136 S CA -1.153 57.151 58.200 0.172 0.000 0.852 136 S CB 2.079 65.504 63.200 0.375 0.000 1.119 136 S HN 0.485 nan 8.310 nan 0.000 0.465 137 R N 0.009 120.646 120.500 0.229 0.000 2.091 137 R HA -0.149 4.194 4.340 0.005 0.000 0.238 137 R C 1.839 178.327 176.300 0.313 0.000 1.136 137 R CA 2.227 58.463 56.100 0.226 0.000 0.959 137 R CB -0.504 29.910 30.300 0.189 0.000 0.856 137 R HN 0.798 nan 8.270 nan 0.000 0.437 138 W N 0.700 122.138 121.300 0.229 0.000 2.301 138 W HA -0.332 4.331 4.660 0.004 0.000 0.325 138 W C 1.962 178.613 176.519 0.220 0.000 1.250 138 W CA 2.087 59.575 57.345 0.239 0.000 1.261 138 W CB -1.130 28.535 29.460 0.342 0.000 1.157 138 W HN 0.228 nan 8.180 nan 0.000 0.473 139 Y N 1.462 121.747 120.300 -0.026 0.000 2.181 139 Y HA -0.251 4.302 4.550 0.005 0.000 0.288 139 Y C 2.235 178.046 175.900 -0.147 0.000 1.146 139 Y CA 2.758 60.686 58.100 -0.288 0.000 1.164 139 Y CB -0.988 37.401 38.460 -0.118 0.000 0.982 139 Y HN 0.035 nan 8.280 nan 0.000 0.515 140 N N -0.552 118.212 118.700 0.107 0.000 2.188 140 N HA -0.177 4.566 4.740 0.005 0.000 0.184 140 N C 1.616 177.085 175.510 -0.069 0.000 1.018 140 N CA 1.458 54.521 53.050 0.022 0.000 0.858 140 N CB -0.066 38.484 38.487 0.106 0.000 0.989 140 N HN 0.386 nan 8.380 nan 0.000 0.426 141 Q N -0.623 119.159 119.800 -0.030 0.000 2.250 141 Q HA 0.061 4.405 4.340 0.005 0.000 0.200 141 Q C 0.440 176.391 176.000 -0.082 0.000 0.941 141 Q CA 0.979 56.766 55.803 -0.027 0.000 0.872 141 Q CB 0.151 28.914 28.738 0.042 0.000 0.965 141 Q HN 0.427 nan 8.270 nan 0.000 0.480 142 T N -1.771 112.688 114.554 -0.159 0.000 3.504 142 T HA 0.284 4.637 4.350 0.005 0.000 0.286 142 T C -2.269 172.196 174.700 -0.391 0.000 1.530 142 T CA -1.511 60.468 62.100 -0.202 0.000 1.652 142 T CB 1.316 70.129 68.868 -0.093 0.000 0.895 142 T HN -0.101 nan 8.240 nan 0.000 0.674 143 P HA -0.054 nan 4.420 nan 0.000 0.217 143 P C 1.135 178.154 177.300 -0.467 0.000 1.151 143 P CA 0.930 63.600 63.100 -0.716 0.000 0.828 143 P CB 0.241 31.527 31.700 -0.689 0.000 0.788 144 N N 0.056 118.584 118.700 -0.286 0.000 2.120 144 N HA -0.144 4.599 4.740 0.005 0.000 0.188 144 N C 2.024 177.431 175.510 -0.172 0.000 1.024 144 N CA 1.018 53.953 53.050 -0.192 0.000 0.852 144 N CB -0.813 37.593 38.487 -0.135 0.000 1.003 144 N HN 0.183 nan 8.380 nan 0.000 0.424 145 R N 0.657 121.064 120.500 -0.156 0.000 2.073 145 R HA 0.066 4.409 4.340 0.005 0.000 0.229 145 R C 1.953 178.195 176.300 -0.097 0.000 1.120 145 R CA 1.158 57.216 56.100 -0.071 0.000 0.967 145 R CB -0.200 30.110 30.300 0.016 0.000 0.862 145 R HN 0.166 nan 8.270 nan 0.000 0.436 146 A N 1.490 124.100 122.820 -0.350 0.000 1.908 146 A HA -0.190 4.133 4.320 0.005 0.000 0.218 146 A C 2.002 179.474 177.584 -0.187 0.000 1.181 146 A CA 1.628 53.285 52.037 -0.633 0.000 0.627 146 A CB -0.353 17.908 19.000 -1.232 0.000 0.818 146 A HN 0.342 nan 8.150 nan 0.000 0.445 147 K N -0.668 119.659 120.400 -0.123 0.000 2.063 147 K HA -0.149 4.174 4.320 0.005 0.000 0.208 147 K C 2.342 178.953 176.600 0.018 0.000 1.048 147 K CA 1.552 57.850 56.287 0.019 0.000 0.928 147 K CB -0.199 32.292 32.500 -0.015 0.000 0.713 147 K HN 0.423 nan 8.250 nan 0.000 0.442 148 R N 0.356 120.828 120.500 -0.045 0.000 2.073 148 R HA -0.101 4.243 4.340 0.005 0.000 0.234 148 R C 2.338 178.712 176.300 0.124 0.000 1.134 148 R CA 1.355 57.403 56.100 -0.088 0.000 0.952 148 R CB -0.476 29.613 30.300 -0.353 0.000 0.850 148 R HN 0.021 nan 8.270 nan 0.000 0.433 149 V N 1.446 121.497 119.914 0.229 0.000 2.358 149 V HA -0.220 3.903 4.120 0.005 0.000 0.246 149 V C 2.283 178.557 176.094 0.299 0.000 1.047 149 V CA 1.653 64.138 62.300 0.307 0.000 1.035 149 V CB -0.388 31.741 31.823 0.511 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.015 120.783 120.570 0.380 0.000 2.226 150 I HA -0.239 3.934 4.170 0.005 0.000 0.245 150 I C 2.546 178.814 176.117 0.251 0.000 1.100 150 I CA 1.799 63.343 61.300 0.408 0.000 1.374 150 I CB -0.653 37.547 38.000 0.333 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.132 114.774 114.554 0.148 0.000 2.759 151 T HA -0.165 4.188 4.350 0.005 0.000 0.269 151 T C 1.882 176.596 174.700 0.023 0.000 1.042 151 T CA 2.014 64.160 62.100 0.077 0.000 1.140 151 T CB -0.312 68.581 68.868 0.043 0.000 0.864 151 T HN 0.407 nan 8.240 nan 0.000 0.455 152 T N 1.381 115.939 114.554 0.006 0.000 2.746 152 T HA 0.002 4.355 4.350 0.005 0.000 0.267 152 T C 1.612 176.167 174.700 -0.242 0.000 1.039 152 T CA 1.000 63.000 62.100 -0.167 0.000 1.142 152 T CB -0.569 68.175 68.868 -0.206 0.000 0.866 152 T HN 0.387 nan 8.240 nan 0.000 0.444 153 F N 1.080 120.978 119.950 -0.087 0.000 2.171 153 F HA -0.041 4.489 4.527 0.005 0.000 0.300 153 F C 2.790 178.459 175.800 -0.219 0.000 1.090 153 F CA 0.855 58.780 58.000 -0.125 0.000 1.293 153 F CB -0.083 38.954 39.000 0.062 0.000 1.013 153 F HN -0.024 nan 8.300 nan 0.000 0.486 154 R N 0.168 120.724 120.500 0.094 0.000 2.090 154 R HA -0.130 4.213 4.340 0.005 0.000 0.228 154 R C 2.031 178.234 176.300 -0.162 0.000 1.110 154 R CA 1.933 58.066 56.100 0.056 0.000 0.973 154 R CB -0.285 30.078 30.300 0.106 0.000 0.869 154 R HN 0.348 nan 8.270 nan 0.000 0.440 155 T N -4.777 109.650 114.554 -0.212 0.000 2.990 155 T HA 0.206 4.560 4.350 0.005 0.000 0.249 155 T C 1.257 175.751 174.700 -0.343 0.000 1.039 155 T CA 0.468 62.430 62.100 -0.229 0.000 1.036 155 T CB 0.657 69.452 68.868 -0.122 0.000 0.994 155 T HN 0.337 nan 8.240 nan 0.000 0.489 156 G N 2.063 110.600 108.800 -0.438 0.000 2.225 156 G HA2 -0.216 3.747 3.960 0.005 0.000 0.267 156 G HA3 -0.216 3.747 3.960 0.005 0.000 0.267 156 G C 0.226 174.880 174.900 -0.410 0.000 1.024 156 G CA 0.881 45.703 45.100 -0.464 0.000 0.784 156 G HN 1.269 nan 8.290 nan 0.000 0.507 157 T N -4.726 109.609 114.554 -0.363 0.000 2.888 157 T HA 0.589 4.942 4.350 0.005 0.000 0.288 157 T C 0.394 174.904 174.700 -0.316 0.000 1.063 157 T CA -0.601 61.321 62.100 -0.296 0.000 1.010 157 T CB 1.368 70.177 68.868 -0.098 0.000 1.214 157 T HN 0.290 nan 8.240 nan 0.000 0.533 158 W N 0.264 121.568 121.300 0.007 0.000 3.325 158 W HA 0.255 4.918 4.660 0.005 0.000 0.370 158 W C 0.808 177.388 176.519 0.102 0.000 1.169 158 W CA -0.604 56.781 57.345 0.066 0.000 1.874 158 W CB 0.094 29.574 29.460 0.034 0.000 1.076 158 W HN 0.740 nan 8.180 nan 0.000 0.684 159 D N 0.794 121.322 120.400 0.213 0.000 2.182 159 D HA -0.198 4.445 4.640 0.005 0.000 0.201 159 D C 2.213 178.580 176.300 0.111 0.000 0.986 159 D CA 1.579 55.660 54.000 0.134 0.000 0.847 159 D CB -0.357 40.480 40.800 0.062 0.000 0.942 159 D HN 0.181 nan 8.370 nan 0.000 0.467 160 A N -0.885 122.001 122.820 0.110 0.000 2.167 160 A HA -0.085 4.238 4.320 0.005 0.000 0.214 160 A C 1.078 178.527 177.584 -0.226 0.000 1.151 160 A CA 0.612 52.608 52.037 -0.068 0.000 0.735 160 A CB -0.401 18.514 19.000 -0.142 0.000 0.802 160 A HN 0.272 nan 8.150 nan 0.000 0.467 161 Y N -0.645 119.732 120.300 0.128 0.000 2.481 161 Y HA 0.209 4.762 4.550 0.005 0.000 0.247 161 Y C 0.785 176.710 175.900 0.041 0.000 1.151 161 Y CA 0.064 58.219 58.100 0.091 0.000 1.238 161 Y CB 0.203 38.738 38.460 0.125 0.000 1.179 161 Y HN 0.372 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.336 56.287 0.082 0.000 0.838 162 K CB 0.000 32.523 32.500 0.039 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543