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 1c6n_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTARTGTWDA 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 0.000 175.736 176.300 -0.939 0.000 1.140 1 M CA 0.000 54.715 55.300 -0.974 0.000 0.988 1 M CB 0.000 31.550 32.600 -1.750 0.000 1.302 2 N N 2.220 120.463 118.700 -0.762 0.000 3.046 2 N HA 0.405 5.145 4.740 -0.001 0.000 0.243 2 N C -0.208 175.185 175.510 -0.195 0.000 1.452 2 N CA -0.696 52.167 53.050 -0.312 0.000 0.882 2 N CB 0.263 38.708 38.487 -0.069 0.000 1.425 2 N HN 0.590 nan 8.380 nan 0.000 0.517 3 I N 0.020 120.598 120.570 0.014 0.000 2.145 3 I HA -0.122 4.047 4.170 -0.001 0.000 0.244 3 I C 1.271 177.274 176.117 -0.191 0.000 1.075 3 I CA 1.605 62.853 61.300 -0.086 0.000 1.332 3 I CB -0.531 37.387 38.000 -0.136 0.000 1.033 3 I HN 0.606 nan 8.210 nan 0.000 0.410 4 F N 0.839 120.723 119.950 -0.110 0.000 2.102 4 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 4 F C 2.538 178.389 175.800 0.085 0.000 1.105 4 F CA 1.926 59.892 58.000 -0.056 0.000 1.239 4 F CB -0.847 38.109 39.000 -0.072 0.000 0.991 4 F HN 0.125 nan 8.300 nan 0.000 0.474 5 E N -0.217 120.075 120.200 0.154 0.000 2.150 5 E HA -0.245 4.105 4.350 -0.001 0.000 0.193 5 E C 2.204 178.781 176.600 -0.037 0.000 0.985 5 E CA 1.201 57.619 56.400 0.031 0.000 0.814 5 E CB -0.267 29.367 29.700 -0.110 0.000 0.752 5 E HN 0.428 nan 8.360 nan 0.000 0.466 6 M N 0.572 120.082 119.600 -0.151 0.000 2.099 6 M HA -0.167 4.312 4.480 -0.001 0.000 0.262 6 M C 1.999 178.267 176.300 -0.054 0.000 1.067 6 M CA 1.509 56.661 55.300 -0.246 0.000 1.124 6 M CB 0.038 32.429 32.600 -0.349 0.000 1.353 6 M HN 0.136 nan 8.290 nan 0.000 0.410 7 L N -0.099 121.108 121.223 -0.027 0.000 2.217 7 L HA -0.144 4.196 4.340 -0.001 0.000 0.211 7 L C 2.583 179.446 176.870 -0.013 0.000 1.107 7 L CA 0.913 55.732 54.840 -0.035 0.000 0.783 7 L CB -0.450 41.503 42.059 -0.177 0.000 0.919 7 L HN 0.351 nan 8.230 nan 0.000 0.442 8 R N 0.464 120.995 120.500 0.052 0.000 2.189 8 R HA -0.068 4.271 4.340 -0.001 0.000 0.218 8 R C 1.934 178.222 176.300 -0.020 0.000 1.074 8 R CA 1.197 57.254 56.100 -0.072 0.000 0.991 8 R CB -0.201 30.094 30.300 -0.008 0.000 0.883 8 R HN 0.302 nan 8.270 nan 0.000 0.457 9 I N 0.102 120.703 120.570 0.052 0.000 2.480 9 I HA -0.146 4.023 4.170 -0.001 0.000 0.251 9 I C 1.139 177.312 176.117 0.094 0.000 1.124 9 I CA 0.976 62.329 61.300 0.088 0.000 1.444 9 I CB -0.136 37.977 38.000 0.188 0.000 1.098 9 I HN 0.168 nan 8.210 nan 0.000 0.428 10 D N 0.538 121.020 120.400 0.136 0.000 2.194 10 D HA -0.111 4.529 4.640 -0.001 0.000 0.204 10 D C 1.968 178.316 176.300 0.081 0.000 0.964 10 D CA 1.033 55.110 54.000 0.129 0.000 0.846 10 D CB 0.049 40.966 40.800 0.195 0.000 0.962 10 D HN 0.275 nan 8.370 nan 0.000 0.490 11 E N 0.060 120.288 120.200 0.047 0.000 2.364 11 E HA 0.213 4.563 4.350 -0.001 0.000 0.196 11 E C 1.315 177.925 176.600 0.015 0.000 0.990 11 E CA 0.394 56.834 56.400 0.066 0.000 0.886 11 E CB 0.786 30.523 29.700 0.063 0.000 0.866 11 E HN 0.195 nan 8.360 nan 0.000 0.493 12 G N 1.466 110.242 108.800 -0.039 0.000 2.741 12 G HA2 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G HA3 -0.219 3.740 3.960 -0.001 0.000 0.222 12 G C -0.936 173.907 174.900 -0.095 0.000 1.364 12 G CA -0.130 44.926 45.100 -0.073 0.000 0.866 12 G HN 0.197 nan 8.290 nan 0.000 0.555 13 L N -0.278 120.887 121.223 -0.096 0.000 2.439 13 L HA 0.853 5.192 4.340 -0.001 0.000 0.270 13 L C -0.179 176.652 176.870 -0.066 0.000 0.972 13 L CA -0.656 54.142 54.840 -0.071 0.000 0.836 13 L CB 1.705 43.720 42.059 -0.072 0.000 1.255 13 L HN 0.768 nan 8.230 nan 0.000 0.404 14 R N 5.551 126.044 120.500 -0.012 0.000 2.476 14 R HA 0.454 4.794 4.340 -0.001 0.000 0.305 14 R C 0.132 176.497 176.300 0.109 0.000 0.965 14 R CA -0.679 55.420 56.100 -0.000 0.000 0.867 14 R CB 1.891 32.091 30.300 -0.167 0.000 1.176 14 R HN 0.764 nan 8.270 nan 0.000 0.447 15 L N 1.799 123.063 121.223 0.068 0.000 2.554 15 L HA 0.027 4.367 4.340 -0.001 0.000 0.226 15 L C 0.542 177.461 176.870 0.081 0.000 1.137 15 L CA 0.769 55.650 54.840 0.068 0.000 0.863 15 L CB -0.310 41.772 42.059 0.037 0.000 0.985 15 L HN 0.356 nan 8.230 nan 0.000 0.451 16 K N 0.463 120.930 120.400 0.113 0.000 2.316 16 K HA 0.411 4.731 4.320 -0.001 0.000 0.251 16 K C -0.292 176.427 176.600 0.198 0.000 0.934 16 K CA -0.589 55.768 56.287 0.116 0.000 0.802 16 K CB 1.461 34.014 32.500 0.087 0.000 1.171 16 K HN -0.118 nan 8.250 nan 0.000 0.426 17 I N 4.478 125.131 120.570 0.138 0.000 2.948 17 I HA -0.041 4.129 4.170 -0.001 0.000 0.303 17 I C -0.195 176.079 176.117 0.263 0.000 1.224 17 I CA 0.627 62.010 61.300 0.139 0.000 1.442 17 I CB -0.225 37.792 38.000 0.029 0.000 1.328 17 I HN 0.780 nan 8.210 nan 0.000 0.578 18 Y N 3.855 124.263 120.300 0.180 0.000 2.655 18 Y HA 0.613 5.162 4.550 -0.001 0.000 0.336 18 Y C -1.222 174.794 175.900 0.193 0.000 1.154 18 Y CA -1.597 56.604 58.100 0.170 0.000 1.055 18 Y CB 0.876 39.394 38.460 0.097 0.000 1.295 18 Y HN 0.280 nan 8.280 nan 0.000 0.465 19 K N 1.916 122.457 120.400 0.235 0.000 2.130 19 K HA 0.263 4.583 4.320 -0.001 0.000 0.268 19 K C -0.941 175.739 176.600 0.133 0.000 0.983 19 K CA -0.779 55.518 56.287 0.017 0.000 0.893 19 K CB 1.152 33.599 32.500 -0.088 0.000 1.066 19 K HN 0.843 nan 8.250 nan 0.000 0.450 20 D N 0.343 120.745 120.400 0.004 0.000 2.507 20 D HA 0.053 4.692 4.640 -0.001 0.000 0.280 20 D C 0.733 177.043 176.300 0.017 0.000 1.219 20 D CA -0.405 53.664 54.000 0.115 0.000 1.085 20 D CB -0.101 40.761 40.800 0.104 0.000 1.134 20 D HN 0.349 nan 8.370 nan 0.000 0.583 21 T N -0.525 114.053 114.554 0.040 0.000 2.778 21 T HA -0.124 4.226 4.350 -0.001 0.000 0.269 21 T C 1.104 175.744 174.700 -0.100 0.000 1.050 21 T CA 1.328 63.422 62.100 -0.009 0.000 1.137 21 T CB -0.130 68.754 68.868 0.027 0.000 0.860 21 T HN 0.429 nan 8.240 nan 0.000 0.468 22 E N 0.034 120.110 120.200 -0.207 0.000 2.474 22 E HA 0.219 4.568 4.350 -0.001 0.000 0.194 22 E C 1.500 177.720 176.600 -0.633 0.000 1.041 22 E CA 0.416 56.565 56.400 -0.419 0.000 0.874 22 E CB 0.331 29.701 29.700 -0.549 0.000 0.914 22 E HN 0.585 nan 8.360 nan 0.000 0.498 23 G N 1.161 109.674 108.800 -0.478 0.000 2.131 23 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.201 23 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.201 23 G C -0.444 174.177 174.900 -0.464 0.000 1.000 23 G CA -0.233 44.620 45.100 -0.410 0.000 0.680 23 G HN 0.100 nan 8.290 nan 0.000 0.514 24 Y N -0.822 119.355 120.300 -0.205 0.000 2.487 24 Y HA 0.678 5.228 4.550 -0.001 0.000 0.337 24 Y C 0.516 176.241 175.900 -0.291 0.000 1.076 24 Y CA -2.302 55.630 58.100 -0.279 0.000 1.115 24 Y CB 0.654 39.026 38.460 -0.146 0.000 1.235 24 Y HN 0.134 nan 8.280 nan 0.000 0.468 25 Y N 1.312 121.670 120.300 0.097 0.000 2.650 25 Y HA 0.252 4.802 4.550 -0.001 0.000 0.331 25 Y C 0.537 176.347 175.900 -0.150 0.000 1.165 25 Y CA 0.056 58.130 58.100 -0.044 0.000 1.473 25 Y CB -0.188 38.263 38.460 -0.014 0.000 1.224 25 Y HN 0.490 nan 8.280 nan 0.000 0.533 26 T N 4.596 119.026 114.554 -0.206 0.000 2.883 26 T HA 0.707 5.056 4.350 -0.001 0.000 0.296 26 T C -1.140 173.302 174.700 -0.430 0.000 1.117 26 T CA -0.747 61.113 62.100 -0.399 0.000 1.006 26 T CB 2.197 70.602 68.868 -0.772 0.000 1.191 26 T HN 0.484 nan 8.240 nan 0.000 0.508 27 I N -0.142 120.366 120.570 -0.104 0.000 2.994 27 I HA 0.588 4.757 4.170 -0.001 0.000 0.306 27 I C 0.718 176.998 176.117 0.272 0.000 1.195 27 I CA 0.233 61.608 61.300 0.125 0.000 1.001 27 I CB 1.555 39.627 38.000 0.120 0.000 1.244 27 I HN 0.916 nan 8.210 nan 0.000 0.437 28 G N 5.111 114.084 108.800 0.288 0.000 2.611 28 G HA2 -0.319 3.641 3.960 -0.001 0.000 0.301 28 G HA3 -0.319 3.641 3.960 -0.001 0.000 0.301 28 G C 0.059 175.069 174.900 0.184 0.000 1.233 28 G CA 0.499 45.715 45.100 0.193 0.000 0.993 28 G HN 0.689 nan 8.290 nan 0.000 0.553 29 I N 2.914 123.528 120.570 0.073 0.000 2.330 29 I HA 0.444 4.613 4.170 -0.001 0.000 0.280 29 I C 1.594 177.817 176.117 0.177 0.000 1.069 29 I CA 1.434 62.683 61.300 -0.086 0.000 1.873 29 I CB -0.107 37.422 38.000 -0.786 0.000 1.476 29 I HN 1.803 nan 8.210 nan 0.000 0.813 30 G N 1.763 110.754 108.800 0.318 0.000 2.147 30 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.244 30 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.244 30 G C 0.309 175.387 174.900 0.296 0.000 1.005 30 G CA -0.003 45.336 45.100 0.398 0.000 0.713 30 G HN 0.688 nan 8.290 nan 0.000 0.515 31 H N -0.111 119.061 119.070 0.170 0.000 3.004 31 H HA 0.528 5.083 4.556 -0.001 0.000 0.267 31 H C 0.799 176.121 175.328 -0.009 0.000 1.165 31 H CA -0.725 55.364 56.048 0.069 0.000 1.450 31 H CB 0.263 30.083 29.762 0.097 0.000 1.488 31 H HN 0.382 nan 8.280 nan 0.000 0.478 32 L N 5.559 126.536 121.223 -0.410 0.000 2.513 32 L HA 0.003 4.343 4.340 -0.001 0.000 0.272 32 L C -0.036 176.631 176.870 -0.339 0.000 1.187 32 L CA 0.485 55.145 54.840 -0.300 0.000 0.895 32 L CB 0.301 42.236 42.059 -0.207 0.000 1.147 32 L HN 0.865 nan 8.230 nan 0.000 0.483 33 L N 3.143 124.299 121.223 -0.112 0.000 2.286 33 L HA 0.261 4.601 4.340 -0.001 0.000 0.203 33 L C 0.670 177.522 176.870 -0.029 0.000 1.068 33 L CA 0.613 55.444 54.840 -0.015 0.000 0.811 33 L CB 0.140 42.243 42.059 0.074 0.000 0.989 33 L HN 0.788 nan 8.230 nan 0.000 0.467 34 T N -1.551 112.988 114.554 -0.025 0.000 3.003 34 T HA 0.154 4.504 4.350 -0.001 0.000 0.354 34 T C -0.535 174.089 174.700 -0.126 0.000 1.651 34 T CA -0.657 61.411 62.100 -0.055 0.000 1.103 34 T CB 1.210 70.093 68.868 0.025 0.000 1.450 34 T HN 0.005 nan 8.240 nan 0.000 0.484 35 K N 1.432 121.658 120.400 -0.289 0.000 2.404 35 K HA 0.179 4.499 4.320 -0.001 0.000 0.194 35 K C 0.912 177.436 176.600 -0.126 0.000 1.023 35 K CA -0.091 55.868 56.287 -0.546 0.000 1.094 35 K CB 0.373 32.409 32.500 -0.774 0.000 0.841 35 K HN 0.504 nan 8.250 nan 0.000 0.523 36 S N 1.823 117.519 115.700 -0.006 0.000 2.586 36 S HA 0.233 4.703 4.470 -0.001 0.000 0.274 36 S C -2.121 172.582 174.600 0.171 0.000 1.281 36 S CA -1.316 56.925 58.200 0.068 0.000 1.035 36 S CB 1.139 64.370 63.200 0.051 0.000 0.962 36 S HN -0.129 nan 8.310 nan 0.000 0.512 37 P HA 0.160 nan 4.420 nan 0.000 0.256 37 P C -0.215 177.248 177.300 0.272 0.000 1.335 37 P CA 0.104 63.313 63.100 0.181 0.000 0.808 37 P CB -0.109 31.650 31.700 0.098 0.000 1.305 38 S N 0.400 116.250 115.700 0.250 0.000 2.437 38 S HA 0.265 4.734 4.470 -0.001 0.000 0.305 38 S C 0.832 175.462 174.600 0.050 0.000 1.109 38 S CA -0.709 57.581 58.200 0.149 0.000 1.099 38 S CB 0.586 63.825 63.200 0.064 0.000 1.004 38 S HN -0.091 nan 8.310 nan 0.000 0.475 39 L N 5.630 126.810 121.223 -0.072 0.000 2.201 39 L HA 0.095 4.434 4.340 -0.001 0.000 0.212 39 L C 1.753 178.468 176.870 -0.259 0.000 1.105 39 L CA 1.710 56.307 54.840 -0.406 0.000 0.775 39 L CB -0.636 41.265 42.059 -0.263 0.000 0.913 39 L HN 0.748 nan 8.230 nan 0.000 0.440 40 N N -0.149 118.483 118.700 -0.114 0.000 2.300 40 N HA -0.070 4.670 4.740 -0.001 0.000 0.179 40 N C 1.817 177.286 175.510 -0.069 0.000 1.016 40 N CA 1.097 54.098 53.050 -0.082 0.000 0.876 40 N CB -0.079 38.381 38.487 -0.045 0.000 0.979 40 N HN 0.483 nan 8.380 nan 0.000 0.432 41 A N 1.932 124.723 122.820 -0.048 0.000 1.865 41 A HA -0.101 4.218 4.320 -0.001 0.000 0.217 41 A C 2.490 180.048 177.584 -0.043 0.000 1.191 41 A CA 2.086 54.108 52.037 -0.025 0.000 0.623 41 A CB -1.010 17.997 19.000 0.012 0.000 0.826 41 A HN 0.306 nan 8.150 nan 0.000 0.444 42 A N -0.080 122.687 122.820 -0.088 0.000 1.884 42 A HA -0.272 4.048 4.320 -0.001 0.000 0.219 42 A C 2.112 179.638 177.584 -0.097 0.000 1.197 42 A CA 2.180 54.148 52.037 -0.114 0.000 0.637 42 A CB -0.614 18.175 19.000 -0.351 0.000 0.827 42 A HN 0.593 nan 8.150 nan 0.000 0.450 43 K N -0.542 119.782 120.400 -0.127 0.000 2.147 43 K HA -0.107 4.212 4.320 -0.001 0.000 0.205 43 K C 2.438 179.011 176.600 -0.045 0.000 1.049 43 K CA 1.327 57.566 56.287 -0.081 0.000 0.936 43 K CB -0.247 32.204 32.500 -0.081 0.000 0.722 43 K HN 0.493 nan 8.250 nan 0.000 0.446 44 S N 1.126 116.802 115.700 -0.040 0.000 2.355 44 S HA -0.137 4.333 4.470 -0.001 0.000 0.222 44 S C 1.860 176.454 174.600 -0.011 0.000 1.031 44 S CA 1.039 59.226 58.200 -0.022 0.000 0.993 44 S CB -0.043 63.146 63.200 -0.019 0.000 0.859 44 S HN 0.169 nan 8.310 nan 0.000 0.453 45 E N 1.039 121.234 120.200 -0.007 0.000 2.085 45 E HA -0.136 4.213 4.350 -0.001 0.000 0.194 45 E C 2.066 178.679 176.600 0.021 0.000 0.994 45 E CA 0.945 57.352 56.400 0.012 0.000 0.801 45 E CB -0.740 28.973 29.700 0.022 0.000 0.743 45 E HN 0.472 nan 8.360 nan 0.000 0.453 46 L N 1.945 123.175 121.223 0.011 0.000 1.989 46 L HA -0.199 4.141 4.340 -0.001 0.000 0.211 46 L C 1.513 178.380 176.870 -0.005 0.000 1.071 46 L CA 2.024 56.869 54.840 0.008 0.000 0.749 46 L CB -0.655 41.403 42.059 -0.002 0.000 0.890 46 L HN -0.068 nan 8.230 nan 0.000 0.431 47 D N -0.583 119.811 120.400 -0.009 0.000 2.221 47 D HA -0.224 4.416 4.640 -0.001 0.000 0.204 47 D C 2.138 178.434 176.300 -0.007 0.000 0.982 47 D CA 1.437 55.431 54.000 -0.009 0.000 0.857 47 D CB -0.054 40.739 40.800 -0.011 0.000 0.934 47 D HN 0.493 nan 8.370 nan 0.000 0.475 48 K N 0.610 121.008 120.400 -0.003 0.000 2.044 48 K HA 0.036 4.355 4.320 -0.001 0.000 0.204 48 K C 2.008 178.608 176.600 -0.000 0.000 1.049 48 K CA 1.139 57.426 56.287 0.000 0.000 0.945 48 K CB -0.065 32.437 32.500 0.004 0.000 0.724 48 K HN -0.015 nan 8.250 nan 0.000 0.440 49 A N 1.245 124.066 122.820 0.000 0.000 1.933 49 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 49 A C 2.032 179.594 177.584 -0.037 0.000 1.175 49 A CA 1.350 53.377 52.037 -0.017 0.000 0.628 49 A CB -0.417 18.562 19.000 -0.035 0.000 0.814 49 A HN 0.356 nan 8.150 nan 0.000 0.444 50 I N -1.982 118.570 120.570 -0.031 0.000 2.585 50 I HA 0.121 4.291 4.170 -0.001 0.000 0.254 50 I C 1.915 178.024 176.117 -0.014 0.000 1.129 50 I CA 1.517 62.801 61.300 -0.026 0.000 1.455 50 I CB -1.402 36.584 38.000 -0.022 0.000 1.111 50 I HN 0.542 nan 8.210 nan 0.000 0.433 51 G N 2.298 111.092 108.800 -0.010 0.000 2.144 51 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.218 51 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.218 51 G C 0.372 175.269 174.900 -0.005 0.000 0.988 51 G CA 0.329 45.425 45.100 -0.006 0.000 0.659 51 G HN 0.572 nan 8.290 nan 0.000 0.522 52 R N -1.802 118.694 120.500 -0.006 0.000 2.756 52 R HA 0.500 4.840 4.340 -0.001 0.000 0.273 52 R C -1.307 174.989 176.300 -0.006 0.000 1.030 52 R CA -1.112 54.985 56.100 -0.005 0.000 0.887 52 R CB 0.188 30.486 30.300 -0.003 0.000 1.274 52 R HN -0.012 nan 8.270 nan 0.000 0.461 53 N N 1.137 119.834 118.700 -0.005 0.000 2.469 53 N HA 0.056 4.796 4.740 -0.001 0.000 0.239 53 N C 0.093 175.600 175.510 -0.006 0.000 1.053 53 N CA 0.238 53.284 53.050 -0.007 0.000 0.937 53 N CB 1.746 40.229 38.487 -0.006 0.000 1.163 53 N HN 0.689 nan 8.380 nan 0.000 0.509 54 T N -0.901 113.649 114.554 -0.007 0.000 3.057 54 T HA -0.059 4.291 4.350 -0.001 0.000 0.254 54 T C 0.946 175.643 174.700 -0.005 0.000 1.094 54 T CA 0.088 62.185 62.100 -0.004 0.000 1.088 54 T CB 0.012 68.878 68.868 -0.004 0.000 0.934 54 T HN 0.553 nan 8.240 nan 0.000 0.497 55 N N 0.973 119.667 118.700 -0.010 0.000 2.741 55 N HA -0.165 4.574 4.740 -0.001 0.000 0.250 55 N C 0.910 176.413 175.510 -0.012 0.000 1.115 55 N CA 1.523 54.566 53.050 -0.012 0.000 0.724 55 N CB -1.665 36.819 38.487 -0.007 0.000 1.090 55 N HN 1.262 nan 8.380 nan 0.000 0.558 56 G N -2.682 106.109 108.800 -0.015 0.000 2.136 56 G HA2 -0.138 3.822 3.960 -0.001 0.000 0.242 56 G HA3 -0.138 3.822 3.960 -0.001 0.000 0.242 56 G C -0.189 174.718 174.900 0.012 0.000 0.989 56 G CA 0.287 45.380 45.100 -0.012 0.000 0.682 56 G HN 1.102 nan 8.290 nan 0.000 0.522 57 V N 1.169 121.091 119.914 0.013 0.000 2.851 57 V HA 0.746 4.866 4.120 -0.001 0.000 0.307 57 V C 0.220 176.326 176.094 0.020 0.000 1.129 57 V CA -0.418 61.896 62.300 0.023 0.000 0.932 57 V CB 2.059 33.893 31.823 0.018 0.000 1.024 57 V HN 0.810 nan 8.190 nan 0.000 0.426 58 I N 0.794 121.381 120.570 0.027 0.000 3.002 58 I HA 0.897 5.067 4.170 -0.001 0.000 0.310 58 I C 0.342 176.472 176.117 0.023 0.000 1.087 58 I CA -0.624 60.689 61.300 0.022 0.000 1.017 58 I CB 2.480 40.493 38.000 0.021 0.000 1.226 58 I HN 0.670 nan 8.210 nan 0.000 0.443 59 T N -0.783 113.782 114.554 0.018 0.000 2.824 59 T HA 0.273 4.623 4.350 -0.001 0.000 0.277 59 T C 0.831 175.545 174.700 0.022 0.000 0.975 59 T CA -0.334 61.777 62.100 0.018 0.000 0.966 59 T CB 1.510 70.386 68.868 0.014 0.000 1.054 59 T HN 0.919 nan 8.240 nan 0.000 0.533 60 K N 0.333 120.745 120.400 0.020 0.000 2.057 60 K HA -0.173 4.146 4.320 -0.001 0.000 0.207 60 K C 1.499 178.119 176.600 0.034 0.000 1.049 60 K CA 2.147 58.448 56.287 0.023 0.000 0.931 60 K CB -0.544 31.966 32.500 0.016 0.000 0.714 60 K HN 0.741 nan 8.250 nan 0.000 0.440 61 D N 0.536 120.953 120.400 0.029 0.000 2.097 61 D HA -0.167 4.473 4.640 -0.001 0.000 0.195 61 D C 1.582 177.906 176.300 0.041 0.000 0.989 61 D CA 1.425 55.445 54.000 0.034 0.000 0.827 61 D CB -0.099 40.714 40.800 0.021 0.000 0.966 61 D HN 0.365 nan 8.370 nan 0.000 0.456 62 E N 0.184 120.402 120.200 0.031 0.000 2.153 62 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 62 E C 2.075 178.695 176.600 0.034 0.000 0.988 62 E CA 0.856 57.271 56.400 0.024 0.000 0.811 62 E CB -0.071 29.636 29.700 0.012 0.000 0.746 62 E HN 0.326 nan 8.360 nan 0.000 0.466 63 A N 0.970 123.819 122.820 0.049 0.000 1.929 63 A HA -0.169 4.150 4.320 -0.001 0.000 0.216 63 A C 1.870 179.533 177.584 0.131 0.000 1.176 63 A CA 1.069 53.147 52.037 0.068 0.000 0.628 63 A CB -0.180 18.854 19.000 0.055 0.000 0.816 63 A HN 0.116 nan 8.150 nan 0.000 0.444 64 E N -0.397 119.885 120.200 0.137 0.000 2.106 64 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 64 E C 2.051 178.796 176.600 0.242 0.000 0.984 64 E CA 1.103 57.639 56.400 0.227 0.000 0.806 64 E CB -0.067 29.729 29.700 0.160 0.000 0.750 64 E HN 0.590 nan 8.360 nan 0.000 0.458 65 K N 0.854 121.338 120.400 0.140 0.000 2.026 65 K HA -0.153 4.167 4.320 -0.001 0.000 0.208 65 K C 2.141 178.817 176.600 0.127 0.000 1.048 65 K CA 0.960 57.312 56.287 0.107 0.000 0.929 65 K CB -0.072 32.462 32.500 0.056 0.000 0.713 65 K HN 0.099 nan 8.250 nan 0.000 0.439 66 L N 0.206 121.493 121.223 0.107 0.000 2.042 66 L HA -0.203 4.136 4.340 -0.001 0.000 0.210 66 L C 2.474 179.512 176.870 0.280 0.000 1.076 66 L CA 1.060 55.951 54.840 0.084 0.000 0.749 66 L CB -0.479 41.530 42.059 -0.083 0.000 0.893 66 L HN 0.220 nan 8.230 nan 0.000 0.432 67 F N 1.218 121.272 119.950 0.173 0.000 2.134 67 F HA -0.204 4.322 4.527 -0.000 0.000 0.299 67 F C 2.426 178.394 175.800 0.280 0.000 1.097 67 F CA 1.371 59.529 58.000 0.263 0.000 1.264 67 F CB -0.502 38.639 39.000 0.236 0.000 1.001 67 F HN 0.111 nan 8.300 nan 0.000 0.479 68 N N 0.551 119.410 118.700 0.265 0.000 2.058 68 N HA -0.203 4.537 4.740 -0.001 0.000 0.191 68 N C 1.904 177.487 175.510 0.121 0.000 1.037 68 N CA 1.710 54.867 53.050 0.178 0.000 0.848 68 N CB -0.693 37.890 38.487 0.160 0.000 1.021 68 N HN 0.478 nan 8.380 nan 0.000 0.422 69 Q N 0.298 120.174 119.800 0.127 0.000 2.135 69 Q HA -0.146 4.194 4.340 -0.001 0.000 0.204 69 Q C 1.000 177.059 176.000 0.098 0.000 0.981 69 Q CA 1.251 57.111 55.803 0.095 0.000 0.856 69 Q CB -0.029 28.762 28.738 0.090 0.000 0.902 69 Q HN 0.380 nan 8.270 nan 0.000 0.425 70 D N -0.412 120.088 120.400 0.166 0.000 2.149 70 D HA -0.095 4.545 4.640 -0.001 0.000 0.201 70 D C 1.950 178.343 176.300 0.155 0.000 0.972 70 D CA 0.753 54.854 54.000 0.169 0.000 0.835 70 D CB -0.114 40.840 40.800 0.255 0.000 0.966 70 D HN 0.052 nan 8.370 nan 0.000 0.476 71 V N 1.306 121.260 119.914 0.067 0.000 2.358 71 V HA -0.207 3.913 4.120 -0.001 0.000 0.246 71 V C 2.169 178.226 176.094 -0.061 0.000 1.047 71 V CA 1.609 63.843 62.300 -0.111 0.000 1.035 71 V CB -0.381 31.038 31.823 -0.673 0.000 0.658 71 V HN 0.095 nan 8.190 nan 0.000 0.452 72 D N 0.533 120.922 120.400 -0.019 0.000 2.092 72 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 72 D C 2.202 178.494 176.300 -0.012 0.000 0.994 72 D CA 1.885 55.885 54.000 0.001 0.000 0.828 72 D CB -0.158 40.661 40.800 0.032 0.000 0.963 72 D HN 0.367 nan 8.370 nan 0.000 0.450 73 A N 0.663 123.481 122.820 -0.004 0.000 1.940 73 A HA -0.044 4.276 4.320 -0.001 0.000 0.219 73 A C 2.384 179.943 177.584 -0.041 0.000 1.176 73 A CA 2.542 54.566 52.037 -0.021 0.000 0.631 73 A CB -0.880 18.108 19.000 -0.019 0.000 0.814 73 A HN 0.318 nan 8.150 nan 0.000 0.446 74 A N -0.282 122.521 122.820 -0.027 0.000 1.877 74 A HA -0.026 4.293 4.320 -0.001 0.000 0.216 74 A C 2.239 179.776 177.584 -0.079 0.000 1.186 74 A CA 2.047 54.063 52.037 -0.034 0.000 0.620 74 A CB -1.069 17.957 19.000 0.045 0.000 0.822 74 A HN 0.604 nan 8.150 nan 0.000 0.443 75 V N -0.464 119.399 119.914 -0.085 0.000 2.295 75 V HA -0.220 3.900 4.120 -0.001 0.000 0.246 75 V C 2.611 178.601 176.094 -0.173 0.000 1.049 75 V CA 1.921 64.130 62.300 -0.152 0.000 1.024 75 V CB -1.027 30.737 31.823 -0.099 0.000 0.648 75 V HN 0.360 nan 8.190 nan 0.000 0.447 76 R N 1.297 121.736 120.500 -0.102 0.000 2.094 76 R HA -0.110 4.229 4.340 -0.001 0.000 0.239 76 R C 2.538 178.778 176.300 -0.100 0.000 1.137 76 R CA 1.742 57.791 56.100 -0.086 0.000 0.943 76 R CB -1.728 28.541 30.300 -0.052 0.000 0.850 76 R HN 0.559 nan 8.270 nan 0.000 0.433 77 G N 1.113 109.857 108.800 -0.093 0.000 2.574 77 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.220 77 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.220 77 G C 1.684 176.513 174.900 -0.119 0.000 1.173 77 G CA 1.234 46.279 45.100 -0.092 0.000 0.772 77 G HN 0.339 nan 8.290 nan 0.000 0.585 78 I N 0.454 120.918 120.570 -0.175 0.000 2.163 78 I HA -0.174 3.996 4.170 -0.001 0.000 0.243 78 I C 2.736 178.725 176.117 -0.213 0.000 1.085 78 I CA 0.945 62.103 61.300 -0.236 0.000 1.347 78 I CB -0.230 37.502 38.000 -0.446 0.000 1.044 78 I HN 0.158 nan 8.210 nan 0.000 0.408 79 L N -0.067 121.022 121.223 -0.223 0.000 2.201 79 L HA -0.152 4.188 4.340 -0.001 0.000 0.212 79 L C 2.301 179.123 176.870 -0.080 0.000 1.105 79 L CA 1.133 55.885 54.840 -0.146 0.000 0.775 79 L CB -0.522 41.465 42.059 -0.120 0.000 0.913 79 L HN 0.194 nan 8.230 nan 0.000 0.440 80 R N -0.406 120.049 120.500 -0.076 0.000 2.310 80 R HA 0.048 4.388 4.340 -0.001 0.000 0.202 80 R C 0.628 176.903 176.300 -0.042 0.000 0.933 80 R CA -0.077 55.994 56.100 -0.049 0.000 1.054 80 R CB -0.069 30.205 30.300 -0.043 0.000 0.985 80 R HN 0.190 nan 8.270 nan 0.000 0.489 81 N N 0.511 119.180 118.700 -0.051 0.000 2.424 81 N HA 0.131 4.871 4.740 -0.001 0.000 0.271 81 N C 0.529 176.026 175.510 -0.021 0.000 0.985 81 N CA 0.031 53.060 53.050 -0.035 0.000 0.921 81 N CB 1.685 40.147 38.487 -0.041 0.000 1.149 81 N HN 0.009 nan 8.380 nan 0.000 0.492 82 A N 4.558 127.372 122.820 -0.011 0.000 1.927 82 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 82 A C 1.946 179.534 177.584 0.008 0.000 1.185 82 A CA 1.708 53.745 52.037 -0.000 0.000 0.639 82 A CB -0.183 18.817 19.000 -0.000 0.000 0.820 82 A HN 0.700 nan 8.150 nan 0.000 0.451 83 K N -0.682 119.723 120.400 0.008 0.000 2.167 83 K HA 0.213 4.533 4.320 -0.001 0.000 0.203 83 K C 1.809 178.425 176.600 0.026 0.000 1.052 83 K CA 0.691 56.989 56.287 0.018 0.000 0.956 83 K CB -0.229 32.283 32.500 0.020 0.000 0.735 83 K HN 0.528 nan 8.250 nan 0.000 0.451 84 L N 0.151 121.382 121.223 0.014 0.000 2.034 84 L HA -0.066 4.274 4.340 -0.001 0.000 0.203 84 L C 2.385 179.290 176.870 0.057 0.000 1.074 84 L CA 1.143 55.995 54.840 0.021 0.000 0.748 84 L CB -0.510 41.533 42.059 -0.027 0.000 0.905 84 L HN 0.139 nan 8.230 nan 0.000 0.439 85 K N 0.527 120.943 120.400 0.027 0.000 2.059 85 K HA -0.190 4.129 4.320 -0.001 0.000 0.212 85 K C -0.546 176.128 176.600 0.122 0.000 1.050 85 K CA 1.944 58.270 56.287 0.064 0.000 0.927 85 K CB -0.854 31.659 32.500 0.022 0.000 0.714 85 K HN 0.194 nan 8.250 nan 0.000 0.447 86 P HA -0.110 nan 4.420 nan 0.000 0.220 86 P C 1.364 178.717 177.300 0.089 0.000 1.148 86 P CA 1.033 64.177 63.100 0.074 0.000 0.803 86 P CB 0.005 31.732 31.700 0.045 0.000 0.782 87 V N -1.299 118.679 119.914 0.107 0.000 2.453 87 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 87 V C 2.563 178.735 176.094 0.130 0.000 1.048 87 V CA 1.454 63.817 62.300 0.106 0.000 1.049 87 V CB -1.508 30.372 31.823 0.096 0.000 0.672 87 V HN -0.005 nan 8.190 nan 0.000 0.457 88 Y N 1.515 121.828 120.300 0.022 0.000 2.220 88 Y HA -0.166 4.383 4.550 -0.002 0.000 0.291 88 Y C 2.262 178.176 175.900 0.024 0.000 1.129 88 Y CA 1.769 59.881 58.100 0.020 0.000 1.161 88 Y CB -0.189 38.275 38.460 0.005 0.000 0.997 88 Y HN 0.275 nan 8.280 nan 0.000 0.522 89 D N -0.587 119.912 120.400 0.164 0.000 2.264 89 D HA -0.151 4.489 4.640 -0.001 0.000 0.208 89 D C 2.312 178.606 176.300 -0.010 0.000 0.966 89 D CA 1.447 55.486 54.000 0.066 0.000 0.864 89 D CB -0.382 40.482 40.800 0.107 0.000 0.933 89 D HN 0.474 nan 8.370 nan 0.000 0.499 90 S N -0.528 115.177 115.700 0.009 0.000 2.522 90 S HA -0.005 4.464 4.470 -0.001 0.000 0.227 90 S C 0.914 175.520 174.600 0.010 0.000 0.986 90 S CA -0.070 58.138 58.200 0.013 0.000 0.929 90 S CB -0.153 63.066 63.200 0.030 0.000 0.769 90 S HN 0.091 nan 8.310 nan 0.000 0.529 91 L N 2.717 123.907 121.223 -0.056 0.000 2.360 91 L HA 0.416 4.756 4.340 -0.001 0.000 0.271 91 L C 0.576 177.375 176.870 -0.119 0.000 1.057 91 L CA -1.022 53.784 54.840 -0.056 0.000 0.803 91 L CB 0.787 42.767 42.059 -0.131 0.000 1.207 91 L HN 0.369 nan 8.230 nan 0.000 0.445 92 D N 1.199 121.542 120.400 -0.096 0.000 2.393 92 D HA 0.058 4.697 4.640 -0.001 0.000 0.246 92 D C 0.799 176.996 176.300 -0.172 0.000 1.275 92 D CA -0.084 53.845 54.000 -0.118 0.000 0.979 92 D CB 1.335 42.068 40.800 -0.112 0.000 1.101 92 D HN 0.569 nan 8.370 nan 0.000 0.505 93 A N 0.487 123.229 122.820 -0.130 0.000 1.902 93 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 93 A C 2.398 179.902 177.584 -0.133 0.000 1.181 93 A CA 1.578 53.557 52.037 -0.098 0.000 0.623 93 A CB -0.869 18.122 19.000 -0.015 0.000 0.818 93 A HN 0.439 nan 8.150 nan 0.000 0.443 94 V N 0.054 119.818 119.914 -0.249 0.000 2.229 94 V HA -0.262 3.858 4.120 -0.001 0.000 0.243 94 V C 2.539 178.358 176.094 -0.457 0.000 1.042 94 V CA 2.209 64.199 62.300 -0.515 0.000 1.000 94 V CB -0.886 30.502 31.823 -0.724 0.000 0.637 94 V HN 0.533 nan 8.190 nan 0.000 0.446 95 R N -0.262 120.010 120.500 -0.381 0.000 2.200 95 R HA -0.135 4.204 4.340 -0.001 0.000 0.234 95 R C 2.429 178.612 176.300 -0.196 0.000 1.127 95 R CA 1.189 57.111 56.100 -0.296 0.000 0.989 95 R CB -0.350 29.759 30.300 -0.317 0.000 0.869 95 R HN 0.503 nan 8.270 nan 0.000 0.459 96 R N 0.157 120.530 120.500 -0.211 0.000 2.115 96 R HA -0.014 4.325 4.340 -0.001 0.000 0.226 96 R C 2.269 178.577 176.300 0.013 0.000 1.100 96 R CA 1.115 57.108 56.100 -0.178 0.000 0.980 96 R CB -0.199 29.887 30.300 -0.357 0.000 0.875 96 R HN 0.183 nan 8.270 nan 0.000 0.445 97 A N 1.150 123.951 122.820 -0.033 0.000 1.969 97 A HA -0.072 4.248 4.320 -0.001 0.000 0.218 97 A C 2.293 179.888 177.584 0.018 0.000 1.169 97 A CA 1.568 53.630 52.037 0.042 0.000 0.635 97 A CB -0.419 18.678 19.000 0.162 0.000 0.810 97 A HN 0.375 nan 8.150 nan 0.000 0.445 98 A N -0.348 122.445 122.820 -0.045 0.000 1.968 98 A HA 0.276 4.596 4.320 -0.001 0.000 0.217 98 A C 2.400 180.007 177.584 0.038 0.000 1.169 98 A CA 1.684 53.725 52.037 0.006 0.000 0.638 98 A CB -0.711 18.273 19.000 -0.027 0.000 0.812 98 A HN 0.897 nan 8.150 nan 0.000 0.446 99 A N 0.289 123.135 122.820 0.043 0.000 1.872 99 A HA 0.003 4.322 4.320 -0.001 0.000 0.214 99 A C 2.043 179.660 177.584 0.056 0.000 1.187 99 A CA 1.291 53.365 52.037 0.061 0.000 0.614 99 A CB -0.592 18.501 19.000 0.156 0.000 0.826 99 A HN 0.470 nan 8.150 nan 0.000 0.442 100 I N 0.218 120.845 120.570 0.095 0.000 2.264 100 I HA -0.303 3.867 4.170 -0.001 0.000 0.248 100 I C 2.500 178.659 176.117 0.068 0.000 1.111 100 I CA 1.415 62.752 61.300 0.061 0.000 1.382 100 I CB -0.623 37.407 38.000 0.050 0.000 1.060 100 I HN 0.428 nan 8.210 nan 0.000 0.418 101 N N 1.562 120.297 118.700 0.059 0.000 2.007 101 N HA -0.217 4.522 4.740 -0.001 0.000 0.197 101 N C 1.992 177.578 175.510 0.127 0.000 1.050 101 N CA 1.946 55.051 53.050 0.091 0.000 0.856 101 N CB -0.187 38.375 38.487 0.125 0.000 1.050 101 N HN 0.261 nan 8.380 nan 0.000 0.423 102 M N 0.242 119.858 119.600 0.027 0.000 2.082 102 M HA -0.180 4.300 4.480 -0.001 0.000 0.258 102 M C 2.293 178.508 176.300 -0.142 0.000 1.069 102 M CA 1.376 56.573 55.300 -0.171 0.000 1.102 102 M CB -0.367 31.993 32.600 -0.400 0.000 1.336 102 M HN -0.001 nan 8.290 nan 0.000 0.404 103 V N -0.213 119.652 119.914 -0.080 0.000 2.343 103 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 103 V C 2.108 178.213 176.094 0.018 0.000 1.051 103 V CA 1.916 64.177 62.300 -0.064 0.000 1.036 103 V CB -0.821 30.966 31.823 -0.061 0.000 0.654 103 V HN 0.374 nan 8.190 nan 0.000 0.451 104 F N 0.557 120.475 119.950 -0.053 0.000 2.161 104 F HA -0.256 4.270 4.527 -0.001 0.000 0.300 104 F C 2.522 178.327 175.800 0.008 0.000 1.089 104 F CA 2.373 60.366 58.000 -0.011 0.000 1.282 104 F CB -0.126 38.889 39.000 0.025 0.000 1.010 104 F HN 0.152 nan 8.300 nan 0.000 0.485 105 Q N 0.026 119.985 119.800 0.265 0.000 2.062 105 Q HA -0.128 4.212 4.340 -0.001 0.000 0.196 105 Q C 1.860 177.887 176.000 0.043 0.000 0.967 105 Q CA 1.659 57.578 55.803 0.194 0.000 0.832 105 Q CB -0.037 28.845 28.738 0.241 0.000 0.899 105 Q HN 0.607 nan 8.270 nan 0.000 0.442 106 M N -1.976 117.595 119.600 -0.047 0.000 2.405 106 M HA 0.411 4.891 4.480 -0.001 0.000 0.292 106 M C 0.368 176.621 176.300 -0.078 0.000 1.111 106 M CA 0.329 55.587 55.300 -0.070 0.000 0.979 106 M CB 1.122 33.638 32.600 -0.140 0.000 1.426 106 M HN 0.112 nan 8.290 nan 0.000 0.509 107 G N 2.199 110.944 108.800 -0.092 0.000 2.856 107 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.674 107 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.674 107 G C 0.077 174.924 174.900 -0.089 0.000 1.519 107 G CA 0.200 45.246 45.100 -0.091 0.000 0.940 107 G HN 0.697 nan 8.290 nan 0.000 0.564 108 E N -0.513 119.640 120.200 -0.079 0.000 2.204 108 E HA -0.126 4.224 4.350 -0.001 0.000 0.194 108 E C 2.273 178.845 176.600 -0.047 0.000 0.989 108 E CA 1.920 58.277 56.400 -0.071 0.000 0.824 108 E CB -0.232 29.426 29.700 -0.069 0.000 0.756 108 E HN 0.620 nan 8.360 nan 0.000 0.477 109 T N -0.266 114.266 114.554 -0.036 0.000 2.812 109 T HA -0.020 4.330 4.350 -0.001 0.000 0.264 109 T C 1.796 176.508 174.700 0.019 0.000 1.042 109 T CA 1.056 63.150 62.100 -0.010 0.000 1.140 109 T CB -0.399 68.463 68.868 -0.010 0.000 0.870 109 T HN 0.355 nan 8.240 nan 0.000 0.445 110 G N 1.153 109.961 108.800 0.013 0.000 2.394 110 G HA2 -0.115 3.844 3.960 -0.001 0.000 0.215 110 G HA3 -0.115 3.844 3.960 -0.001 0.000 0.215 110 G C 1.670 176.644 174.900 0.123 0.000 1.165 110 G CA 0.605 45.754 45.100 0.081 0.000 0.784 110 G HN 0.426 nan 8.290 nan 0.000 0.535 111 V N 1.662 121.529 119.914 -0.078 0.000 2.490 111 V HA -0.098 4.022 4.120 -0.001 0.000 0.250 111 V C 3.258 179.366 176.094 0.023 0.000 1.061 111 V CA 1.693 63.856 62.300 -0.228 0.000 1.064 111 V CB -0.753 30.878 31.823 -0.320 0.000 0.670 111 V HN 0.441 nan 8.190 nan 0.000 0.461 112 A N 0.580 123.419 122.820 0.033 0.000 2.131 112 A HA -0.045 4.275 4.320 -0.001 0.000 0.220 112 A C 2.129 179.781 177.584 0.114 0.000 1.158 112 A CA 1.571 53.642 52.037 0.056 0.000 0.665 112 A CB -0.703 18.311 19.000 0.022 0.000 0.795 112 A HN 0.575 nan 8.150 nan 0.000 0.460 113 G N -2.404 106.509 108.800 0.188 0.000 3.141 113 G HA2 0.297 4.257 3.960 -0.001 0.000 0.218 113 G HA3 0.297 4.257 3.960 -0.001 0.000 0.218 113 G C 0.153 175.131 174.900 0.131 0.000 1.170 113 G CA -0.198 44.986 45.100 0.140 0.000 0.769 113 G HN 0.323 nan 8.290 nan 0.000 0.546 114 F N 1.608 121.550 119.950 -0.013 0.000 2.954 114 F HA 0.246 4.772 4.527 -0.002 0.000 0.300 114 F C 2.043 177.848 175.800 0.008 0.000 1.206 114 F CA -0.598 57.402 58.000 -0.000 0.000 1.345 114 F CB -0.398 38.593 39.000 -0.015 0.000 1.206 114 F HN -0.057 nan 8.300 nan 0.000 0.537 115 T N 0.199 114.817 114.554 0.106 0.000 2.594 115 T HA -0.310 4.040 4.350 -0.001 0.000 0.266 115 T C 2.046 176.781 174.700 0.058 0.000 1.070 115 T CA 2.222 64.361 62.100 0.065 0.000 1.166 115 T CB -0.124 68.761 68.868 0.028 0.000 0.862 115 T HN 0.330 nan 8.240 nan 0.000 0.436 116 N N 0.819 119.541 118.700 0.038 0.000 2.104 116 N HA -0.053 4.687 4.740 -0.001 0.000 0.190 116 N C 2.162 177.707 175.510 0.059 0.000 1.024 116 N CA 1.268 54.337 53.050 0.032 0.000 0.853 116 N CB -0.600 37.891 38.487 0.007 0.000 1.008 116 N HN 0.324 nan 8.380 nan 0.000 0.424 117 S N 1.061 116.828 115.700 0.112 0.000 2.387 117 S HA 0.091 4.560 4.470 -0.001 0.000 0.226 117 S C 2.156 176.830 174.600 0.122 0.000 1.026 117 S CA 0.329 58.616 58.200 0.145 0.000 0.972 117 S CB -0.182 63.167 63.200 0.249 0.000 0.814 117 S HN 0.215 nan 8.310 nan 0.000 0.477 118 L N 1.174 122.470 121.223 0.121 0.000 2.013 118 L HA -0.176 4.164 4.340 -0.001 0.000 0.212 118 L C 2.776 179.680 176.870 0.056 0.000 1.073 118 L CA 1.593 56.488 54.840 0.091 0.000 0.753 118 L CB -0.426 41.684 42.059 0.085 0.000 0.890 118 L HN 0.257 nan 8.230 nan 0.000 0.432 119 R N -0.111 120.412 120.500 0.039 0.000 2.075 119 R HA -0.132 4.208 4.340 -0.001 0.000 0.232 119 R C 2.382 178.673 176.300 -0.017 0.000 1.126 119 R CA 1.335 57.441 56.100 0.009 0.000 0.963 119 R CB -0.134 30.169 30.300 0.005 0.000 0.858 119 R HN 0.255 nan 8.270 nan 0.000 0.435 120 M N 0.512 120.109 119.600 -0.005 0.000 2.108 120 M HA -0.201 4.279 4.480 -0.001 0.000 0.261 120 M C 2.253 178.511 176.300 -0.070 0.000 1.066 120 M CA 1.627 56.904 55.300 -0.037 0.000 1.107 120 M CB -0.213 32.391 32.600 0.006 0.000 1.356 120 M HN 0.227 nan 8.290 nan 0.000 0.406 121 L N -0.412 120.822 121.223 0.017 0.000 2.012 121 L HA -0.278 4.062 4.340 -0.001 0.000 0.210 121 L C 2.615 179.454 176.870 -0.051 0.000 1.073 121 L CA 1.636 56.513 54.840 0.062 0.000 0.748 121 L CB -0.736 41.420 42.059 0.162 0.000 0.891 121 L HN 0.418 nan 8.230 nan 0.000 0.431 122 Q N -0.015 119.769 119.800 -0.027 0.000 2.096 122 Q HA -0.259 4.080 4.340 -0.001 0.000 0.204 122 Q C 2.024 177.949 176.000 -0.125 0.000 0.982 122 Q CA 1.640 57.418 55.803 -0.042 0.000 0.850 122 Q CB 0.044 28.773 28.738 -0.015 0.000 0.901 122 Q HN 0.526 nan 8.270 nan 0.000 0.422 123 Q N -0.050 119.651 119.800 -0.166 0.000 2.482 123 Q HA -0.019 4.321 4.340 -0.001 0.000 0.209 123 Q C -0.411 175.357 176.000 -0.386 0.000 0.961 123 Q CA 0.346 56.023 55.803 -0.210 0.000 0.945 123 Q CB 0.324 28.960 28.738 -0.170 0.000 1.012 123 Q HN 0.238 nan 8.270 nan 0.000 0.515 124 K N 0.445 120.456 120.400 -0.649 0.000 3.117 124 K HA -0.190 4.130 4.320 -0.001 0.000 0.269 124 K C -0.781 174.979 176.600 -1.401 0.000 1.098 124 K CA 0.598 56.001 56.287 -1.473 0.000 0.785 124 K CB -1.412 30.475 32.500 -1.021 0.000 1.242 124 K HN 0.307 nan 8.250 nan 0.000 0.491 125 R N 0.211 120.249 120.500 -0.771 0.000 3.171 125 R HA 0.119 4.458 4.340 -0.001 0.000 0.241 125 R C 0.812 177.005 176.300 -0.179 0.000 1.421 125 R CA -0.344 55.512 56.100 -0.407 0.000 1.444 125 R CB -0.160 30.017 30.300 -0.205 0.000 1.247 125 R HN 0.287 nan 8.270 nan 0.000 0.636 126 W N 0.946 122.247 121.300 0.002 0.000 2.333 126 W HA -0.183 4.478 4.660 0.001 0.000 0.316 126 W C 1.182 177.707 176.519 0.009 0.000 1.215 126 W CA 0.469 57.816 57.345 0.003 0.000 1.278 126 W CB -0.012 29.445 29.460 -0.005 0.000 1.154 126 W HN 0.394 nan 8.180 nan 0.000 0.486 127 D N 0.228 120.770 120.400 0.236 0.000 2.117 127 D HA -0.154 4.485 4.640 -0.001 0.000 0.197 127 D C 1.741 178.093 176.300 0.087 0.000 0.987 127 D CA 1.573 55.653 54.000 0.133 0.000 0.829 127 D CB -0.530 40.326 40.800 0.093 0.000 0.961 127 D HN 0.220 nan 8.370 nan 0.000 0.460 128 E N 0.617 120.854 120.200 0.061 0.000 2.047 128 E HA -0.074 4.276 4.350 -0.001 0.000 0.191 128 E C 2.107 178.745 176.600 0.062 0.000 0.987 128 E CA 1.156 57.580 56.400 0.039 0.000 0.799 128 E CB -0.196 29.509 29.700 0.009 0.000 0.752 128 E HN 0.220 nan 8.360 nan 0.000 0.449 129 A N 1.322 124.198 122.820 0.092 0.000 1.917 129 A HA -0.239 4.081 4.320 -0.001 0.000 0.219 129 A C 2.390 180.056 177.584 0.136 0.000 1.182 129 A CA 2.063 54.176 52.037 0.128 0.000 0.633 129 A CB -0.955 18.158 19.000 0.189 0.000 0.819 129 A HN 0.312 nan 8.150 nan 0.000 0.448 130 A N -0.841 122.057 122.820 0.130 0.000 1.902 130 A HA 0.007 4.327 4.320 -0.001 0.000 0.217 130 A C 2.254 179.865 177.584 0.046 0.000 1.181 130 A CA 1.783 53.882 52.037 0.104 0.000 0.623 130 A CB -0.922 18.138 19.000 0.100 0.000 0.818 130 A HN 0.409 nan 8.150 nan 0.000 0.443 131 V N 1.047 120.977 119.914 0.028 0.000 2.343 131 V HA -0.261 3.859 4.120 -0.001 0.000 0.247 131 V C 2.502 178.589 176.094 -0.011 0.000 1.051 131 V CA 2.125 64.415 62.300 -0.016 0.000 1.036 131 V CB -0.899 30.921 31.823 -0.006 0.000 0.654 131 V HN 0.731 nan 8.190 nan 0.000 0.451 132 N N 0.180 118.901 118.700 0.034 0.000 2.084 132 N HA -0.152 4.587 4.740 -0.001 0.000 0.190 132 N C 1.922 177.488 175.510 0.093 0.000 1.030 132 N CA 1.545 54.623 53.050 0.047 0.000 0.849 132 N CB -0.099 38.427 38.487 0.066 0.000 1.012 132 N HN 0.413 nan 8.380 nan 0.000 0.423 133 L N 0.925 122.253 121.223 0.175 0.000 2.079 133 L HA -0.150 4.190 4.340 -0.001 0.000 0.210 133 L C 2.522 179.563 176.870 0.285 0.000 1.081 133 L CA 1.287 56.340 54.840 0.355 0.000 0.752 133 L CB -0.420 41.903 42.059 0.439 0.000 0.896 133 L HN 0.187 nan 8.230 nan 0.000 0.433 134 A N -0.693 122.105 122.820 -0.036 0.000 2.121 134 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 134 A C 1.383 178.769 177.584 -0.330 0.000 1.154 134 A CA 0.901 52.632 52.037 -0.509 0.000 0.679 134 A CB -0.286 18.222 19.000 -0.820 0.000 0.795 134 A HN 0.258 nan 8.150 nan 0.000 0.458 135 K N 1.692 122.037 120.400 -0.093 0.000 2.502 135 K HA 0.232 4.552 4.320 -0.001 0.000 0.244 135 K C -0.588 176.034 176.600 0.037 0.000 1.249 135 K CA 0.252 56.519 56.287 -0.034 0.000 1.193 135 K CB -0.154 32.324 32.500 -0.036 0.000 1.674 135 K HN 0.550 nan 8.250 nan 0.000 0.302 136 S N -1.223 114.558 115.700 0.134 0.000 2.588 136 S HA 0.281 4.751 4.470 -0.001 0.000 0.269 136 S C 0.558 175.315 174.600 0.260 0.000 1.157 136 S CA -1.128 57.186 58.200 0.189 0.000 0.824 136 S CB 1.978 65.403 63.200 0.374 0.000 1.126 136 S HN 0.460 nan 8.310 nan 0.000 0.464 137 R N -0.331 120.309 120.500 0.233 0.000 2.075 137 R HA -0.102 4.238 4.340 -0.001 0.000 0.232 137 R C 1.891 178.378 176.300 0.312 0.000 1.126 137 R CA 1.873 58.105 56.100 0.220 0.000 0.963 137 R CB -0.538 29.862 30.300 0.167 0.000 0.858 137 R HN 0.780 nan 8.270 nan 0.000 0.435 138 W N 0.936 122.360 121.300 0.206 0.000 2.302 138 W HA -0.330 4.330 4.660 0.000 0.000 0.320 138 W C 1.903 178.542 176.519 0.199 0.000 1.241 138 W CA 2.042 59.514 57.345 0.212 0.000 1.264 138 W CB -1.092 28.553 29.460 0.307 0.000 1.154 138 W HN 0.227 nan 8.180 nan 0.000 0.483 139 Y N 1.473 121.792 120.300 0.031 0.000 2.200 139 Y HA -0.223 4.327 4.550 -0.000 0.000 0.290 139 Y C 2.198 178.018 175.900 -0.132 0.000 1.137 139 Y CA 2.746 60.689 58.100 -0.262 0.000 1.163 139 Y CB -0.970 37.413 38.460 -0.128 0.000 0.988 139 Y HN 0.032 nan 8.280 nan 0.000 0.518 140 N N -0.521 118.240 118.700 0.103 0.000 2.244 140 N HA -0.173 4.567 4.740 -0.001 0.000 0.183 140 N C 1.632 177.100 175.510 -0.070 0.000 1.016 140 N CA 1.302 54.355 53.050 0.006 0.000 0.866 140 N CB -0.064 38.492 38.487 0.114 0.000 0.980 140 N HN 0.373 nan 8.380 nan 0.000 0.430 141 Q N -0.458 119.326 119.800 -0.026 0.000 2.163 141 Q HA 0.050 4.390 4.340 -0.001 0.000 0.198 141 Q C 0.559 176.513 176.000 -0.075 0.000 0.954 141 Q CA 1.126 56.916 55.803 -0.021 0.000 0.851 141 Q CB 0.020 28.789 28.738 0.052 0.000 0.928 141 Q HN 0.448 nan 8.270 nan 0.000 0.459 142 T N -2.020 112.447 114.554 -0.144 0.000 3.658 142 T HA 0.265 4.615 4.350 -0.001 0.000 0.245 142 T C -2.244 172.241 174.700 -0.358 0.000 1.292 142 T CA -1.446 60.546 62.100 -0.181 0.000 1.598 142 T CB 1.247 70.073 68.868 -0.071 0.000 0.861 142 T HN -0.097 nan 8.240 nan 0.000 0.663 143 P HA -0.137 nan 4.420 nan 0.000 0.216 143 P C 1.088 178.113 177.300 -0.458 0.000 1.153 143 P CA 1.263 63.947 63.100 -0.694 0.000 0.858 143 P CB 0.224 31.540 31.700 -0.639 0.000 0.789 144 N N -0.147 118.386 118.700 -0.279 0.000 2.106 144 N HA -0.126 4.613 4.740 -0.001 0.000 0.188 144 N C 2.023 177.429 175.510 -0.174 0.000 1.029 144 N CA 1.118 54.053 53.050 -0.191 0.000 0.848 144 N CB -0.913 37.491 38.487 -0.139 0.000 1.007 144 N HN 0.189 nan 8.380 nan 0.000 0.423 145 R N 0.971 121.378 120.500 -0.155 0.000 2.066 145 R HA 0.058 4.398 4.340 -0.001 0.000 0.232 145 R C 1.996 178.231 176.300 -0.108 0.000 1.131 145 R CA 1.530 57.581 56.100 -0.082 0.000 0.955 145 R CB -0.471 29.832 30.300 0.004 0.000 0.851 145 R HN 0.127 nan 8.270 nan 0.000 0.432 146 A N 1.235 123.851 122.820 -0.339 0.000 1.908 146 A HA -0.203 4.117 4.320 -0.001 0.000 0.218 146 A C 1.984 179.404 177.584 -0.272 0.000 1.181 146 A CA 1.912 53.547 52.037 -0.671 0.000 0.627 146 A CB -0.460 17.860 19.000 -1.134 0.000 0.818 146 A HN 0.464 nan 8.150 nan 0.000 0.445 147 K N -0.735 119.581 120.400 -0.140 0.000 2.097 147 K HA -0.098 4.221 4.320 -0.001 0.000 0.205 147 K C 2.295 178.888 176.600 -0.012 0.000 1.050 147 K CA 1.266 57.544 56.287 -0.014 0.000 0.938 147 K CB -0.192 32.293 32.500 -0.025 0.000 0.718 147 K HN 0.407 nan 8.250 nan 0.000 0.442 148 R N 0.645 121.112 120.500 -0.055 0.000 2.073 148 R HA -0.094 4.246 4.340 -0.001 0.000 0.234 148 R C 2.362 178.765 176.300 0.171 0.000 1.134 148 R CA 1.298 57.357 56.100 -0.067 0.000 0.952 148 R CB -0.532 29.538 30.300 -0.384 0.000 0.850 148 R HN 0.008 nan 8.270 nan 0.000 0.433 149 V N 1.410 121.461 119.914 0.227 0.000 2.343 149 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 149 V C 2.262 178.501 176.094 0.241 0.000 1.051 149 V CA 1.698 64.187 62.300 0.315 0.000 1.036 149 V CB -0.378 31.714 31.823 0.447 0.000 0.654 149 V HN 0.272 nan 8.190 nan 0.000 0.451 150 I N -0.307 120.378 120.570 0.193 0.000 2.315 150 I HA -0.201 3.968 4.170 -0.001 0.000 0.248 150 I C 2.519 178.690 176.117 0.090 0.000 1.117 150 I CA 1.599 62.996 61.300 0.162 0.000 1.404 150 I CB -0.466 37.614 38.000 0.133 0.000 1.071 150 I HN 0.282 nan 8.210 nan 0.000 0.419 151 T N -0.122 114.474 114.554 0.070 0.000 2.821 151 T HA -0.132 4.218 4.350 -0.001 0.000 0.267 151 T C 1.894 176.592 174.700 -0.004 0.000 1.046 151 T CA 1.864 63.983 62.100 0.032 0.000 1.139 151 T CB -0.163 68.725 68.868 0.033 0.000 0.871 151 T HN 0.352 nan 8.240 nan 0.000 0.454 152 T N 1.750 116.323 114.554 0.032 0.000 2.821 152 T HA 0.039 4.388 4.350 -0.001 0.000 0.267 152 T C 2.285 176.879 174.700 -0.176 0.000 1.046 152 T CA 1.071 63.126 62.100 -0.075 0.000 1.139 152 T CB -0.330 68.529 68.868 -0.014 0.000 0.871 152 T HN 0.395 nan 8.240 nan 0.000 0.454 153 A N 1.085 123.857 122.820 -0.080 0.000 2.016 153 A HA 0.093 4.413 4.320 -0.001 0.000 0.217 153 A C 2.270 179.746 177.584 -0.179 0.000 1.162 153 A CA 0.872 52.843 52.037 -0.109 0.000 0.662 153 A CB -0.353 18.669 19.000 0.036 0.000 0.812 153 A HN 0.319 nan 8.150 nan 0.000 0.450 154 R N -0.432 120.005 120.500 -0.104 0.000 2.127 154 R HA -0.068 4.271 4.340 -0.001 0.000 0.217 154 R C 2.038 178.168 176.300 -0.283 0.000 1.074 154 R CA 1.739 57.783 56.100 -0.092 0.000 0.991 154 R CB -0.047 30.267 30.300 0.025 0.000 0.895 154 R HN 0.653 nan 8.270 nan 0.000 0.450 155 T N -4.806 109.577 114.554 -0.285 0.000 3.015 155 T HA 0.192 4.542 4.350 -0.001 0.000 0.250 155 T C 1.361 175.817 174.700 -0.407 0.000 1.057 155 T CA 0.606 62.529 62.100 -0.295 0.000 1.066 155 T CB 0.758 69.529 68.868 -0.162 0.000 0.959 155 T HN 0.305 nan 8.240 nan 0.000 0.488 156 G N 1.677 110.192 108.800 -0.475 0.000 2.184 156 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 156 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 156 G C 0.316 174.965 174.900 -0.419 0.000 0.975 156 G CA 0.898 45.708 45.100 -0.484 0.000 0.642 156 G HN 1.269 nan 8.290 nan 0.000 0.536 157 T N -4.061 110.283 114.554 -0.351 0.000 2.940 157 T HA 0.576 4.926 4.350 -0.001 0.000 0.288 157 T C 0.434 174.980 174.700 -0.257 0.000 1.045 157 T CA -0.402 61.533 62.100 -0.275 0.000 1.018 157 T CB 1.505 70.316 68.868 -0.095 0.000 1.151 157 T HN 0.307 nan 8.240 nan 0.000 0.529 158 W N 0.226 121.534 121.300 0.015 0.000 3.330 158 W HA 0.229 4.889 4.660 0.000 0.000 0.348 158 W C 0.856 177.439 176.519 0.107 0.000 1.205 158 W CA -0.658 56.727 57.345 0.068 0.000 1.841 158 W CB 0.154 29.634 29.460 0.034 0.000 1.084 158 W HN 0.737 nan 8.180 nan 0.000 0.665 159 D N 0.832 121.366 120.400 0.224 0.000 2.190 159 D HA -0.222 4.418 4.640 -0.001 0.000 0.200 159 D C 2.156 178.541 176.300 0.143 0.000 0.992 159 D CA 1.653 55.746 54.000 0.155 0.000 0.854 159 D CB -0.465 40.382 40.800 0.077 0.000 0.936 159 D HN 0.226 nan 8.370 nan 0.000 0.462 160 A N -0.679 122.239 122.820 0.164 0.000 2.167 160 A HA -0.077 4.243 4.320 -0.001 0.000 0.214 160 A C 1.179 178.730 177.584 -0.055 0.000 1.151 160 A CA 0.446 52.498 52.037 0.025 0.000 0.735 160 A CB -0.394 18.591 19.000 -0.025 0.000 0.802 160 A HN 0.225 nan 8.150 nan 0.000 0.467 161 Y N 0.380 120.766 120.300 0.144 0.000 2.485 161 Y HA 0.163 4.713 4.550 -0.001 0.000 0.260 161 Y C 1.184 177.121 175.900 0.061 0.000 1.173 161 Y CA 0.007 58.175 58.100 0.113 0.000 1.252 161 Y CB 0.280 38.838 38.460 0.165 0.000 1.123 161 Y HN 0.329 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.497 120.400 0.161 0.000 2.780 162 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.343 56.287 0.093 0.000 0.838 162 K CB 0.000 32.559 32.500 0.098 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543