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 2nuc_1_A DATA FIRST_RESID 7 DATA SEQUENCE LHKEPATLIK AIDGDTXKLM YKGQPMTFRL LLVDTPETKH PKKGVEKYGP DATA SEQUENCE EASAFTKKMV ENAKKIEVEF DKGQRTDKYG RGLAYIYADG KMVNEALVRQ DATA SEQUENCE GLAKVAYVYK PNNTHEQHLR KSEAQAKKEK LNIWS 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 7 L HA 0.000 nan 4.340 nan 0.000 0.249 7 L C 0.000 176.983 176.870 0.188 0.000 1.165 7 L CA 0.000 54.934 54.840 0.157 0.000 0.813 7 L CB 0.000 42.156 42.059 0.162 0.000 0.961 8 H N 2.933 122.070 119.070 0.111 0.000 2.589 8 H HA 0.301 nan 4.556 nan 0.000 0.351 8 H C -1.447 173.932 175.328 0.085 0.000 1.074 8 H CA -0.223 55.875 56.048 0.083 0.000 1.203 8 H CB 2.782 32.602 29.762 0.098 0.000 1.558 8 H HN 0.277 8.744 8.280 0.311 0.000 0.522 9 K N 3.203 123.373 120.400 -0.383 0.000 2.144 9 K HA 0.186 nan 4.320 nan 0.000 0.270 9 K C -0.694 175.746 176.600 -0.267 0.000 1.005 9 K CA -0.601 55.527 56.287 -0.266 0.000 0.932 9 K CB 0.878 33.180 32.500 -0.329 0.000 1.021 9 K HN 0.316 8.252 8.250 -0.523 0.000 0.462 10 E N 1.276 121.463 120.200 -0.021 0.000 2.314 10 E HA 0.461 nan 4.350 nan 0.000 0.272 10 E C -2.476 174.177 176.600 0.089 0.000 0.884 10 E CA -3.237 53.235 56.400 0.119 0.000 0.753 10 E CB 2.609 32.529 29.700 0.367 0.000 1.213 10 E HN 0.270 8.619 8.360 -0.018 0.000 0.432 11 P HA 0.129 nan 4.420 nan 0.000 0.271 11 P C -2.212 175.152 177.300 0.106 0.000 1.218 11 P CA 0.220 63.356 63.100 0.060 0.000 0.780 11 P CB 0.388 32.116 31.700 0.046 0.000 0.901 12 A N 0.982 123.835 122.820 0.055 0.000 2.594 12 A HA 0.626 nan 4.320 nan 0.000 0.291 12 A C -2.259 175.342 177.584 0.027 0.000 1.105 12 A CA -0.902 51.174 52.037 0.066 0.000 0.694 12 A CB 3.669 22.648 19.000 -0.035 0.000 1.291 12 A HN -0.034 8.128 8.150 0.021 0.000 0.410 13 T N 1.049 115.626 114.554 0.039 0.000 2.812 13 T HA 0.429 nan 4.350 nan 0.000 0.282 13 T C -0.804 173.912 174.700 0.027 0.000 0.990 13 T CA -0.530 61.587 62.100 0.028 0.000 0.960 13 T CB 1.611 70.500 68.868 0.035 0.000 0.948 13 T HN -0.065 8.216 8.240 0.069 0.000 0.438 14 L N 7.175 128.406 121.223 0.013 0.000 2.513 14 L HA -0.000 nan 4.340 nan 0.000 0.272 14 L C -0.973 175.915 176.870 0.030 0.000 1.187 14 L CA 1.470 56.320 54.840 0.016 0.000 0.895 14 L CB 0.250 42.311 42.059 0.004 0.000 1.147 14 L HN 0.587 8.821 8.230 0.006 0.000 0.483 15 I N 6.216 126.812 120.570 0.044 0.000 2.900 15 I HA 0.009 nan 4.170 nan 0.000 0.251 15 I C -0.389 175.751 176.117 0.038 0.000 1.102 15 I CA 1.483 62.811 61.300 0.046 0.000 1.457 15 I CB 1.672 39.711 38.000 0.064 0.000 1.285 15 I HN 0.771 9.012 8.210 0.051 0.000 0.459 16 K N -1.666 118.760 120.400 0.043 0.000 2.561 16 K HA 0.242 nan 4.320 nan 0.000 0.254 16 K C -2.508 174.114 176.600 0.037 0.000 0.942 16 K CA -0.346 55.962 56.287 0.035 0.000 0.818 16 K CB 3.715 36.236 32.500 0.035 0.000 1.306 16 K HN -0.470 7.812 8.250 0.054 0.000 0.435 17 A N 5.130 127.967 122.820 0.029 0.000 2.331 17 A HA 0.494 nan 4.320 nan 0.000 0.283 17 A C -0.862 176.741 177.584 0.031 0.000 1.142 17 A CA 0.117 52.172 52.037 0.030 0.000 0.812 17 A CB 0.472 19.486 19.000 0.023 0.000 1.074 17 A HN 0.670 8.834 8.150 0.023 0.000 0.497 18 I N 1.468 122.059 120.570 0.035 0.000 2.962 18 I HA 0.170 nan 4.170 nan 0.000 0.246 18 I C -0.556 175.578 176.117 0.028 0.000 1.091 18 I CA 1.201 62.518 61.300 0.029 0.000 1.469 18 I CB 1.465 39.481 38.000 0.027 0.000 1.324 18 I HN 0.089 8.323 8.210 0.040 0.000 0.461 19 D N -3.726 116.694 120.400 0.033 0.000 3.009 19 D HA 0.140 nan 4.640 nan 0.000 0.318 19 D C 1.593 177.921 176.300 0.047 0.000 1.273 19 D CA -1.196 52.825 54.000 0.035 0.000 1.001 19 D CB 1.270 42.086 40.800 0.028 0.000 1.411 19 D HN -0.462 7.929 8.370 0.036 0.000 0.577 20 G N -3.253 105.577 108.800 0.051 0.000 2.442 20 G HA2 -0.330 nan 3.960 nan 0.000 0.219 20 G HA3 -0.330 nan 3.960 nan 0.000 0.219 20 G C -0.186 174.750 174.900 0.059 0.000 1.141 20 G CA 2.734 47.872 45.100 0.062 0.000 0.763 20 G HN 0.322 8.639 8.290 0.044 0.000 0.554 21 D N -3.528 116.901 120.400 0.049 0.000 2.500 21 D HA 0.188 nan 4.640 nan 0.000 0.217 21 D C -0.868 175.461 176.300 0.048 0.000 1.159 21 D CA -0.569 53.460 54.000 0.049 0.000 0.828 21 D CB 0.478 41.308 40.800 0.051 0.000 1.039 21 D HN -0.352 8.155 8.370 0.043 -0.111 0.512 25 L N 0.840 122.199 121.223 0.225 0.000 2.371 25 L HA 0.797 nan 4.340 nan 0.000 0.262 25 L C -1.987 175.018 176.870 0.224 0.000 1.006 25 L CA -1.442 53.499 54.840 0.169 0.000 0.818 25 L CB 3.989 46.081 42.059 0.054 0.000 1.354 25 L HN 0.897 9.219 8.230 0.327 0.104 0.415 26 M N 1.778 121.476 119.600 0.164 0.000 2.077 26 M HA 0.267 nan 4.480 nan 0.000 0.348 26 M C -2.230 174.211 176.300 0.234 0.000 1.252 26 M CA -1.559 53.842 55.300 0.168 0.000 1.096 26 M CB 0.326 32.985 32.600 0.098 0.000 1.568 26 M HN 0.492 8.850 8.290 0.114 0.000 0.456 27 Y N 8.456 128.854 120.300 0.163 0.000 2.331 27 Y HA 0.281 nan 4.550 nan 0.000 0.334 27 Y C -1.220 174.777 175.900 0.162 0.000 0.960 27 Y CA -1.158 57.054 58.100 0.187 0.000 1.130 27 Y CB 2.562 41.238 38.460 0.359 0.000 1.164 27 Y HN 1.034 9.426 8.280 0.354 0.101 0.458 28 K N 7.238 127.336 120.400 -0.503 0.000 3.035 28 K HA -0.441 nan 4.320 nan 0.000 0.262 28 K C -0.276 176.235 176.600 -0.148 0.000 1.024 28 K CA 0.794 56.839 56.287 -0.404 0.000 0.748 28 K CB -2.164 29.989 32.500 -0.579 0.000 1.247 28 K HN 1.056 9.069 8.250 -0.395 0.000 0.482 29 G N -5.387 103.376 108.800 -0.062 0.000 2.253 29 G HA2 -0.352 nan 3.960 nan 0.000 0.251 29 G HA3 -0.352 nan 3.960 nan 0.000 0.251 29 G C -1.149 173.765 174.900 0.025 0.000 0.998 29 G CA 0.228 45.321 45.100 -0.011 0.000 0.621 29 G HN 0.113 8.358 8.290 -0.052 0.014 0.524 30 Q N 0.404 120.234 119.800 0.050 0.000 2.312 30 Q HA 0.518 nan 4.340 nan 0.000 0.263 30 Q C -2.536 173.549 176.000 0.143 0.000 0.995 30 Q CA -3.777 52.078 55.803 0.086 0.000 0.853 30 Q CB 0.048 28.835 28.738 0.080 0.000 1.300 30 Q HN -0.286 7.825 8.270 0.034 0.180 0.448 31 P HA 0.222 nan 4.420 nan 0.000 0.271 31 P C -1.365 176.028 177.300 0.155 0.000 1.216 31 P CA 0.255 63.437 63.100 0.137 0.000 0.776 31 P CB 0.739 32.494 31.700 0.092 0.000 0.881 32 M N 3.151 122.870 119.600 0.199 0.000 2.534 32 M HA 0.267 nan 4.480 nan 0.000 0.280 32 M C -2.336 174.057 176.300 0.156 0.000 1.217 32 M CA 0.112 55.501 55.300 0.148 0.000 0.893 32 M CB 4.308 37.022 32.600 0.189 0.000 1.730 32 M HN 0.703 9.134 8.290 0.234 0.000 0.483 33 T N 2.428 116.997 114.554 0.025 0.000 2.837 33 T HA 0.457 nan 4.350 nan 0.000 0.285 33 T C -1.443 173.201 174.700 -0.092 0.000 0.984 33 T CA -1.851 60.281 62.100 0.052 0.000 1.049 33 T CB 0.824 69.710 68.868 0.030 0.000 0.947 33 T HN 0.400 8.623 8.240 -0.029 0.000 0.472 34 F N 3.562 123.521 119.950 0.015 0.000 2.522 34 F HA 0.819 nan 4.527 nan 0.000 0.324 34 F C -1.153 174.639 175.800 -0.013 0.000 1.077 34 F CA -1.166 56.831 58.000 -0.006 0.000 0.944 34 F CB 3.363 42.338 39.000 -0.042 0.000 1.175 34 F HN 0.131 8.615 8.300 0.307 0.000 0.468 35 R N 1.892 122.470 120.500 0.130 0.000 2.561 35 R HA 0.444 nan 4.340 nan 0.000 0.297 35 R C -1.580 174.758 176.300 0.063 0.000 0.969 35 R CA -2.289 53.851 56.100 0.065 0.000 0.879 35 R CB 2.760 33.066 30.300 0.011 0.000 1.178 35 R HN 0.919 9.263 8.270 0.122 0.000 0.445 36 L N 5.523 126.773 121.223 0.046 0.000 2.455 36 L HA 0.094 nan 4.340 nan 0.000 0.272 36 L C -0.059 176.805 176.870 -0.010 0.000 1.174 36 L CA 0.310 55.160 54.840 0.015 0.000 0.869 36 L CB -0.150 41.928 42.059 0.031 0.000 1.130 36 L HN 0.389 8.649 8.230 0.050 0.000 0.474 37 L N 3.720 124.877 121.223 -0.109 0.000 2.439 37 L HA -0.165 nan 4.340 nan 0.000 0.269 37 L C 0.319 177.188 176.870 -0.002 0.000 1.179 37 L CA 0.812 55.562 54.840 -0.149 0.000 0.828 37 L CB 0.435 42.167 42.059 -0.544 0.000 1.106 37 L HN 0.018 8.143 8.230 -0.176 0.000 0.467 38 L N -3.983 117.273 121.223 0.054 0.000 4.367 38 L HA -0.326 nan 4.340 nan 0.000 0.424 38 L C -0.669 176.258 176.870 0.095 0.000 1.152 38 L CA 0.754 55.651 54.840 0.096 0.000 0.974 38 L CB -2.054 40.100 42.059 0.158 0.000 2.012 38 L HN 0.452 8.707 8.230 0.041 0.000 0.922 39 V N -9.035 110.944 119.914 0.109 0.000 3.130 39 V HA 0.771 nan 4.120 nan 0.000 0.310 39 V C -2.335 173.837 176.094 0.130 0.000 1.158 39 V CA -3.019 59.335 62.300 0.090 0.000 1.029 39 V CB 4.568 36.432 31.823 0.069 0.000 1.057 39 V HN -0.975 7.235 8.190 0.117 0.050 0.436 40 D N 0.819 121.268 120.400 0.082 0.000 2.736 40 D HA 0.531 nan 4.640 nan 0.000 0.243 40 D C -1.354 174.967 176.300 0.035 0.000 1.304 40 D CA -0.712 53.350 54.000 0.103 0.000 0.934 40 D CB 3.713 44.577 40.800 0.106 0.000 1.382 40 D HN 0.073 8.467 8.370 0.041 0.000 0.571 41 T N 2.269 116.846 114.554 0.038 0.000 2.918 41 T HA 0.529 nan 4.350 nan 0.000 0.283 41 T C -1.963 172.746 174.700 0.015 0.000 1.001 41 T CA -3.147 58.959 62.100 0.009 0.000 1.041 41 T CB -0.528 68.351 68.868 0.019 0.000 1.028 41 T HN -0.269 8.272 8.240 0.057 -0.267 0.511 42 P HA -0.040 nan 4.420 nan 0.000 0.268 42 P C -1.404 175.908 177.300 0.019 0.000 1.205 42 P CA -0.269 62.837 63.100 0.010 0.000 0.771 42 P CB 0.665 32.376 31.700 0.019 0.000 0.858 43 E N 3.693 123.903 120.200 0.018 0.000 2.392 43 E HA -0.083 nan 4.350 nan 0.000 0.264 43 E C 1.073 177.685 176.600 0.021 0.000 1.024 43 E CA 0.648 57.062 56.400 0.024 0.000 0.903 43 E CB 1.664 31.382 29.700 0.029 0.000 0.963 43 E HN -0.013 8.664 8.360 0.013 -0.309 0.432 44 T N -1.289 113.279 114.554 0.023 0.000 2.986 44 T HA 0.304 nan 4.350 nan 0.000 0.264 44 T C 0.161 174.871 174.700 0.017 0.000 0.964 44 T CA 0.419 62.528 62.100 0.016 0.000 0.895 44 T CB 0.586 69.462 68.868 0.014 0.000 1.163 44 T HN 0.122 8.378 8.240 0.026 0.000 0.517 45 K N 0.486 120.904 120.400 0.029 0.000 4.447 45 K HA 0.262 nan 4.320 nan 0.000 0.186 45 K C -0.278 176.356 176.600 0.056 0.000 1.136 45 K CA -1.390 54.913 56.287 0.027 0.000 1.893 45 K CB 1.273 33.785 32.500 0.019 0.000 2.651 45 K HN -0.290 8.244 8.250 0.036 -0.262 0.552 46 H N 2.884 121.938 119.070 -0.025 0.000 2.527 46 H HA -0.173 nan 4.556 nan 0.000 0.238 46 H C -0.563 174.758 175.328 -0.012 0.000 0.658 46 H CA -0.399 55.636 56.048 -0.022 0.000 1.429 46 H CB -0.528 29.218 29.762 -0.027 0.000 1.348 46 H HN 0.054 8.413 8.280 0.113 -0.011 0.379 47 P HA -0.224 nan 4.420 nan 0.000 0.218 47 P C 0.018 177.385 177.300 0.111 0.000 1.146 47 P CA 1.922 65.028 63.100 0.009 0.000 0.820 47 P CB 0.042 31.700 31.700 -0.070 0.000 0.778 48 K N -2.794 117.789 120.400 0.305 0.000 2.148 48 K HA -0.230 nan 4.320 nan 0.000 0.204 48 K C 1.585 178.265 176.600 0.133 0.000 1.050 48 K CA 2.331 58.763 56.287 0.241 0.000 0.942 48 K CB 0.434 33.115 32.500 0.302 0.000 0.724 48 K HN -0.525 7.965 8.250 0.462 0.038 0.446 49 K N -4.622 115.864 120.400 0.142 0.000 2.242 49 K HA -0.033 nan 4.320 nan 0.000 0.200 49 K C 0.560 177.189 176.600 0.048 0.000 1.050 49 K CA 0.004 56.325 56.287 0.056 0.000 0.981 49 K CB 1.293 33.811 32.500 0.031 0.000 0.795 49 K HN -0.248 8.041 8.250 0.255 0.115 0.477 50 G N -0.273 108.565 108.800 0.063 0.000 2.828 50 G HA2 -0.387 nan 3.960 nan 0.000 0.463 50 G HA3 -0.387 nan 3.960 nan 0.000 0.463 50 G C -1.223 173.689 174.900 0.019 0.000 1.394 50 G CA -0.506 44.613 45.100 0.032 0.000 0.862 50 G HN -0.529 7.822 8.290 0.102 0.000 0.540 51 V N 1.419 121.335 119.914 0.003 0.000 2.364 51 V HA -0.071 nan 4.120 nan 0.000 0.252 51 V C 0.088 176.171 176.094 -0.019 0.000 1.075 51 V CA 0.453 62.750 62.300 -0.006 0.000 1.033 51 V CB -1.081 30.733 31.823 -0.014 0.000 1.116 51 V HN 0.181 8.371 8.190 -0.000 0.000 0.488 52 E N 7.966 128.157 120.200 -0.014 0.000 2.392 52 E HA 0.029 nan 4.350 nan 0.000 0.259 52 E C -0.936 175.634 176.600 -0.051 0.000 1.108 52 E CA -0.784 55.600 56.400 -0.026 0.000 0.916 52 E CB 1.280 30.974 29.700 -0.012 0.000 0.989 52 E HN 0.324 8.682 8.360 -0.002 0.000 0.432 53 K N 0.904 121.254 120.400 -0.083 0.000 2.448 53 K HA -0.174 nan 4.320 nan 0.000 0.278 53 K C -0.438 176.095 176.600 -0.112 0.000 1.009 53 K CA 1.203 57.368 56.287 -0.203 0.000 0.995 53 K CB -0.329 32.014 32.500 -0.263 0.000 0.917 53 K HN 0.257 8.468 8.250 -0.065 0.000 0.481 54 Y N -0.358 119.903 120.300 -0.064 0.000 4.936 54 Y HA -0.365 nan 4.550 nan 0.000 0.260 54 Y C 0.921 176.788 175.900 -0.056 0.000 0.928 54 Y CA 1.724 59.781 58.100 -0.072 0.000 1.869 54 Y CB -2.098 36.293 38.460 -0.115 0.000 1.344 54 Y HN 0.089 8.146 8.280 -0.455 -0.051 0.521 55 G N -0.937 107.891 108.800 0.046 0.000 2.433 55 G HA2 -0.221 nan 3.960 nan 0.000 0.216 55 G HA3 -0.221 nan 3.960 nan 0.000 0.216 55 G C -1.536 173.386 174.900 0.036 0.000 1.186 55 G CA 2.683 47.803 45.100 0.033 0.000 0.779 55 G HN -0.007 8.192 8.290 -0.002 0.090 0.543 56 P HA -0.161 nan 4.420 nan 0.000 0.218 56 P C 1.458 178.790 177.300 0.053 0.000 1.149 56 P CA 2.358 65.474 63.100 0.025 0.000 0.817 56 P CB -0.149 31.552 31.700 0.001 0.000 0.785 57 E N -1.432 118.812 120.200 0.073 0.000 2.028 57 E HA -0.315 nan 4.350 nan 0.000 0.191 57 E C 1.858 178.531 176.600 0.122 0.000 0.988 57 E CA 3.459 59.927 56.400 0.113 0.000 0.799 57 E CB -1.148 28.658 29.700 0.177 0.000 0.755 57 E HN -0.047 8.236 8.360 0.064 0.115 0.447 58 A N -0.698 122.177 122.820 0.091 0.000 1.908 58 A HA -0.296 nan 4.320 nan 0.000 0.218 58 A C 2.273 179.928 177.584 0.118 0.000 1.181 58 A CA 3.137 55.219 52.037 0.075 0.000 0.627 58 A CB -0.889 18.129 19.000 0.031 0.000 0.818 58 A HN 0.261 8.466 8.150 0.091 0.000 0.445 59 S N -0.684 115.070 115.700 0.089 0.000 2.356 59 S HA -0.428 nan 4.470 nan 0.000 0.223 59 S C 1.999 176.655 174.600 0.093 0.000 1.032 59 S CA 3.460 61.707 58.200 0.079 0.000 1.005 59 S CB -0.115 63.116 63.200 0.052 0.000 0.867 59 S HN -0.238 8.116 8.310 0.073 0.000 0.449 60 A N 1.541 124.422 122.820 0.101 0.000 1.902 60 A HA -0.230 nan 4.320 nan 0.000 0.217 60 A C 1.640 179.293 177.584 0.115 0.000 1.181 60 A CA 2.896 54.987 52.037 0.091 0.000 0.623 60 A CB -0.861 18.190 19.000 0.085 0.000 0.818 60 A HN -0.399 7.810 8.150 0.098 0.000 0.443 61 F N -1.210 118.748 119.950 0.014 0.000 2.051 61 F HA -0.477 nan 4.527 nan 0.000 0.296 61 F C 1.658 177.462 175.800 0.006 0.000 1.122 61 F CA 4.476 62.483 58.000 0.010 0.000 1.201 61 F CB 0.299 39.305 39.000 0.010 0.000 0.978 61 F HN 0.054 8.533 8.300 0.298 0.000 0.472 62 T N 2.138 116.844 114.554 0.253 0.000 2.684 62 T HA -0.498 nan 4.350 nan 0.000 0.267 62 T C 1.767 176.482 174.700 0.024 0.000 1.036 62 T CA 4.998 67.176 62.100 0.130 0.000 1.148 62 T CB -0.710 68.234 68.868 0.126 0.000 0.863 62 T HN -0.165 8.262 8.240 0.312 0.000 0.436 63 K N 0.997 121.413 120.400 0.027 0.000 2.020 63 K HA -0.464 nan 4.320 nan 0.000 0.212 63 K C 2.055 178.634 176.600 -0.034 0.000 1.050 63 K CA 3.601 59.890 56.287 0.003 0.000 0.929 63 K CB 0.006 32.514 32.500 0.014 0.000 0.714 63 K HN -0.046 8.239 8.250 0.058 0.000 0.443 64 K N -1.426 118.935 120.400 -0.065 0.000 2.032 64 K HA -0.340 nan 4.320 nan 0.000 0.209 64 K C 2.548 179.069 176.600 -0.132 0.000 1.048 64 K CA 2.799 59.024 56.287 -0.103 0.000 0.927 64 K CB -0.475 31.940 32.500 -0.141 0.000 0.712 64 K HN -0.193 8.026 8.250 -0.051 0.000 0.441 65 M N -0.782 118.702 119.600 -0.193 0.000 2.117 65 M HA -0.360 nan 4.480 nan 0.000 0.262 65 M C 1.883 178.130 176.300 -0.088 0.000 1.065 65 M CA 3.653 58.846 55.300 -0.178 0.000 1.114 65 M CB 0.407 32.872 32.600 -0.225 0.000 1.361 65 M HN -0.403 7.748 8.290 -0.232 0.000 0.408 66 V N -7.284 112.595 119.914 -0.058 0.000 2.649 66 V HA -0.147 nan 4.120 nan 0.000 0.248 66 V C 2.375 178.452 176.094 -0.029 0.000 1.054 66 V CA 2.341 64.620 62.300 -0.034 0.000 1.073 66 V CB -0.843 30.968 31.823 -0.019 0.000 0.699 66 V HN -0.011 8.145 8.190 -0.056 0.000 0.463 67 E N 0.847 121.029 120.200 -0.031 0.000 2.152 67 E HA -0.197 nan 4.350 nan 0.000 0.192 67 E C 1.768 178.352 176.600 -0.026 0.000 0.983 67 E CA 2.518 58.904 56.400 -0.023 0.000 0.818 67 E CB -0.035 29.653 29.700 -0.019 0.000 0.758 67 E HN 0.360 8.697 8.360 -0.038 0.000 0.467 68 N N -2.583 116.094 118.700 -0.038 0.000 2.412 68 N HA -0.029 nan 4.740 nan 0.000 0.184 68 N C -1.002 174.489 175.510 -0.031 0.000 1.101 68 N CA 0.023 53.051 53.050 -0.037 0.000 0.881 68 N CB 0.483 38.940 38.487 -0.050 0.000 0.969 68 N HN -0.513 7.818 8.380 -0.050 0.018 0.459 69 A N -0.914 121.889 122.820 -0.029 0.000 2.425 69 A HA -0.049 nan 4.320 nan 0.000 0.249 69 A C -0.220 177.355 177.584 -0.014 0.000 1.084 69 A CA 0.121 52.145 52.037 -0.021 0.000 0.781 69 A CB 0.537 19.526 19.000 -0.018 0.000 1.019 69 A HN -0.869 7.098 8.150 -0.032 0.164 0.490 70 K N 2.280 122.674 120.400 -0.011 0.000 2.243 70 K HA -0.061 nan 4.320 nan 0.000 0.201 70 K C 0.502 177.099 176.600 -0.006 0.000 1.051 70 K CA 1.392 57.674 56.287 -0.008 0.000 0.970 70 K CB 0.625 33.120 32.500 -0.008 0.000 0.755 70 K HN -0.177 8.497 8.250 -0.011 -0.431 0.465 71 K N -1.325 119.072 120.400 -0.005 0.000 2.507 71 K HA 0.258 nan 4.320 nan 0.000 0.251 71 K C -2.131 174.470 176.600 0.002 0.000 0.943 71 K CA -0.598 55.687 56.287 -0.003 0.000 0.794 71 K CB 2.950 35.446 32.500 -0.007 0.000 1.188 71 K HN -0.504 7.902 8.250 -0.005 -0.159 0.428 72 I N 3.766 124.335 120.570 -0.002 0.000 2.474 72 I HA 0.544 nan 4.170 nan 0.000 0.294 72 I C -1.602 174.510 176.117 -0.008 0.000 1.005 72 I CA -0.962 60.335 61.300 -0.005 0.000 1.113 72 I CB 2.659 40.642 38.000 -0.028 0.000 1.289 72 I HN 0.670 8.878 8.210 -0.004 0.000 0.436 73 E N 4.695 124.904 120.200 0.014 0.000 2.293 73 E HA 0.753 nan 4.350 nan 0.000 0.270 73 E C -1.630 174.969 176.600 -0.000 0.000 0.879 73 E CA -1.594 54.807 56.400 0.002 0.000 0.756 73 E CB 3.948 33.637 29.700 -0.018 0.000 1.208 73 E HN 0.278 8.672 8.360 0.057 0.000 0.428 74 V N -1.547 118.296 119.914 -0.120 0.000 2.547 74 V HA 0.855 nan 4.120 nan 0.000 0.299 74 V C -1.950 174.038 176.094 -0.177 0.000 1.040 74 V CA -3.089 59.036 62.300 -0.292 0.000 0.913 74 V CB 1.987 33.370 31.823 -0.733 0.000 0.992 74 V HN 0.976 9.005 8.190 -0.095 0.104 0.449 75 E N 4.750 124.886 120.200 -0.108 0.000 2.373 75 E HA 0.485 nan 4.350 nan 0.000 0.251 75 E C -1.146 175.492 176.600 0.063 0.000 0.923 75 E CA -1.578 54.878 56.400 0.094 0.000 0.798 75 E CB 3.502 33.449 29.700 0.410 0.000 1.303 75 E HN 0.331 8.619 8.360 -0.121 0.000 0.412 76 F N 5.699 125.763 119.950 0.190 0.000 2.450 76 F HA 0.153 nan 4.527 nan 0.000 0.339 76 F C -0.382 175.519 175.800 0.168 0.000 1.146 76 F CA 1.496 59.575 58.000 0.132 0.000 1.267 76 F CB 0.443 39.505 39.000 0.103 0.000 1.178 76 F HN 0.530 8.930 8.300 0.166 0.000 0.585 77 D N 0.715 121.299 120.400 0.307 0.000 2.453 77 D HA 0.115 nan 4.640 nan 0.000 0.282 77 D C -0.105 176.308 176.300 0.187 0.000 1.222 77 D CA -1.018 53.132 54.000 0.250 0.000 1.079 77 D CB 2.377 43.291 40.800 0.191 0.000 1.128 77 D HN 0.243 8.778 8.370 0.274 0.000 0.568 78 K N -2.027 118.452 120.400 0.131 0.000 2.404 78 K HA 0.099 nan 4.320 nan 0.000 0.194 78 K C 0.476 177.116 176.600 0.068 0.000 1.023 78 K CA 0.193 56.536 56.287 0.093 0.000 1.094 78 K CB 0.260 32.803 32.500 0.073 0.000 0.841 78 K HN 0.182 8.507 8.250 0.124 0.000 0.523 79 G N 1.589 110.432 108.800 0.071 0.000 3.019 79 G HA2 0.187 nan 3.960 nan 0.000 0.152 79 G HA3 0.187 nan 3.960 nan 0.000 0.152 79 G C -1.636 173.281 174.900 0.027 0.000 1.320 79 G CA -0.646 44.483 45.100 0.047 0.000 1.013 79 G HN 0.098 8.661 8.290 0.092 -0.218 0.593 80 Q N -1.323 118.486 119.800 0.014 0.000 2.364 80 Q HA -0.058 nan 4.340 nan 0.000 0.267 80 Q C -0.153 175.846 176.000 -0.002 0.000 0.999 80 Q CA 1.048 56.842 55.803 -0.015 0.000 0.886 80 Q CB 0.415 29.136 28.738 -0.029 0.000 1.243 80 Q HN 0.029 8.311 8.270 0.021 0.000 0.415 81 R N -1.340 119.122 120.500 -0.062 0.000 2.334 81 R HA 0.053 nan 4.340 nan 0.000 0.216 81 R C -0.596 175.692 176.300 -0.021 0.000 0.905 81 R CA 0.358 56.417 56.100 -0.067 0.000 1.064 81 R CB 0.747 30.775 30.300 -0.454 0.000 1.046 81 R HN 0.527 8.739 8.270 -0.098 0.000 0.508 82 T N -6.443 108.082 114.554 -0.048 0.000 2.900 82 T HA 0.486 nan 4.350 nan 0.000 0.303 82 T C -1.511 173.161 174.700 -0.048 0.000 1.142 82 T CA -2.563 59.502 62.100 -0.059 0.000 1.007 82 T CB 2.689 71.506 68.868 -0.085 0.000 1.156 82 T HN -0.673 7.492 8.240 -0.055 0.042 0.490 83 D N 1.782 122.158 120.400 -0.039 0.000 2.529 83 D HA 0.331 nan 4.640 nan 0.000 0.273 83 D C 1.327 177.569 176.300 -0.096 0.000 1.197 83 D CA -2.086 51.886 54.000 -0.046 0.000 1.070 83 D CB 1.096 41.900 40.800 0.006 0.000 1.134 83 D HN 0.206 8.554 8.370 -0.036 0.000 0.590 84 K N -2.850 117.434 120.400 -0.194 0.000 2.280 84 K HA -0.238 nan 4.320 nan 0.000 0.202 84 K C 0.272 176.655 176.600 -0.362 0.000 1.047 84 K CA 2.538 58.634 56.287 -0.319 0.000 0.942 84 K CB -0.424 31.801 32.500 -0.457 0.000 0.739 84 K HN 0.526 8.661 8.250 -0.192 0.000 0.457 85 Y N -1.699 118.567 120.300 -0.056 0.000 2.461 85 Y HA -0.024 nan 4.550 nan 0.000 0.277 85 Y C 0.045 175.913 175.900 -0.052 0.000 1.182 85 Y CA -0.948 57.124 58.100 -0.046 0.000 1.276 85 Y CB -0.363 38.071 38.460 -0.043 0.000 1.087 85 Y HN -0.758 7.578 8.280 -0.108 -0.121 0.519 86 G N -1.129 107.687 108.800 0.027 0.000 2.143 86 G HA2 -0.441 nan 3.960 nan 0.000 0.248 86 G HA3 -0.441 nan 3.960 nan 0.000 0.248 86 G C -0.380 174.495 174.900 -0.041 0.000 0.991 86 G CA 0.139 45.232 45.100 -0.011 0.000 0.689 86 G HN -0.262 7.835 8.290 -0.026 0.177 0.522 87 R N 0.283 120.766 120.500 -0.028 0.000 2.410 87 R HA 0.106 nan 4.340 nan 0.000 0.288 87 R C -0.058 176.120 176.300 -0.204 0.000 1.051 87 R CA -0.779 55.254 56.100 -0.111 0.000 1.021 87 R CB 0.903 31.178 30.300 -0.041 0.000 1.032 87 R HN -0.387 8.139 8.270 0.031 -0.237 0.481 88 G N 1.207 109.711 108.800 -0.494 0.000 2.406 88 G HA2 0.194 nan 3.960 nan 0.000 0.251 88 G HA3 0.194 nan 3.960 nan 0.000 0.251 88 G C -2.347 172.462 174.900 -0.153 0.000 1.271 88 G CA -0.394 44.384 45.100 -0.537 0.000 0.859 88 G HN 0.657 8.539 8.290 -0.680 0.000 0.540 89 L N 5.097 126.382 121.223 0.105 0.000 2.276 89 L HA 0.569 nan 4.340 nan 0.000 0.286 89 L C -2.168 174.774 176.870 0.121 0.000 1.024 89 L CA -0.658 54.244 54.840 0.103 0.000 0.826 89 L CB -0.196 41.904 42.059 0.067 0.000 1.211 89 L HN 0.322 8.552 8.230 0.191 0.116 0.422 90 A N 2.066 124.880 122.820 -0.010 0.000 2.588 90 A HA 0.619 nan 4.320 nan 0.000 0.290 90 A C -2.223 175.193 177.584 -0.281 0.000 1.136 90 A CA -0.742 51.171 52.037 -0.206 0.000 0.681 90 A CB 3.673 22.464 19.000 -0.348 0.000 1.282 90 A HN -0.158 8.009 8.150 0.028 0.000 0.421 91 Y N -2.194 118.094 120.300 -0.019 0.000 2.326 91 Y HA 0.424 nan 4.550 nan 0.000 0.337 91 Y C -1.034 174.767 175.900 -0.166 0.000 1.023 91 Y CA -0.671 57.395 58.100 -0.056 0.000 1.143 91 Y CB 1.016 39.535 38.460 0.099 0.000 1.183 91 Y HN 0.285 8.439 8.280 -0.022 0.112 0.485 92 I N 2.688 123.171 120.570 -0.146 0.000 2.404 92 I HA 0.383 nan 4.170 nan 0.000 0.293 92 I C -1.599 174.341 176.117 -0.294 0.000 0.992 92 I CA -1.092 60.111 61.300 -0.161 0.000 1.149 92 I CB 2.486 40.396 38.000 -0.149 0.000 1.315 92 I HN 0.230 8.648 8.210 -0.130 -0.286 0.446 93 Y N 6.012 126.288 120.300 -0.041 0.000 2.352 93 Y HA 0.452 nan 4.550 nan 0.000 0.339 93 Y C -1.541 174.335 175.900 -0.041 0.000 0.992 93 Y CA -1.990 56.091 58.100 -0.031 0.000 1.100 93 Y CB 2.119 40.555 38.460 -0.041 0.000 1.192 93 Y HN 0.912 9.219 8.280 0.222 0.107 0.458 94 A N 3.270 126.141 122.820 0.085 0.000 2.277 94 A HA 0.353 nan 4.320 nan 0.000 0.318 94 A C -0.765 176.845 177.584 0.044 0.000 1.339 94 A CA -1.399 50.660 52.037 0.036 0.000 0.875 94 A CB 0.563 19.561 19.000 -0.004 0.000 1.158 94 A HN 1.004 9.092 8.150 0.068 0.103 0.514 95 D N 5.630 126.051 120.400 0.035 0.000 2.689 95 D HA -0.419 nan 4.640 nan 0.000 0.237 95 D C 0.230 176.552 176.300 0.035 0.000 1.148 95 D CA 1.481 55.494 54.000 0.021 0.000 0.656 95 D CB -1.468 39.335 40.800 0.005 0.000 1.050 95 D HN 1.125 9.409 8.370 0.031 0.105 0.426 96 G N -6.435 102.404 108.800 0.065 0.000 2.179 96 G HA2 -0.532 nan 3.960 nan 0.000 0.260 96 G HA3 -0.532 nan 3.960 nan 0.000 0.260 96 G C -0.995 174.010 174.900 0.176 0.000 0.977 96 G CA 0.320 45.463 45.100 0.072 0.000 0.641 96 G HN 0.508 8.840 8.290 0.079 0.006 0.533 97 K N 1.130 121.628 120.400 0.163 0.000 2.235 97 K HA 0.228 nan 4.320 nan 0.000 0.266 97 K C -1.003 175.635 176.600 0.064 0.000 0.980 97 K CA -1.823 54.540 56.287 0.127 0.000 0.849 97 K CB 1.269 33.807 32.500 0.064 0.000 1.098 97 K HN -0.201 7.927 8.250 0.121 0.194 0.445 98 M N 5.557 125.127 119.600 -0.050 0.000 2.251 98 M HA -0.052 nan 4.480 nan 0.000 0.346 98 M C 0.681 176.895 176.300 -0.143 0.000 1.499 98 M CA 1.005 56.079 55.300 -0.377 0.000 1.128 98 M CB 0.350 32.686 32.600 -0.440 0.000 1.809 98 M HN 0.723 9.039 8.290 0.043 0.000 0.464 99 V N 7.190 127.024 119.914 -0.132 0.000 2.343 99 V HA -0.600 nan 4.120 nan 0.000 0.247 99 V C 1.620 177.730 176.094 0.026 0.000 1.051 99 V CA 4.615 66.912 62.300 -0.004 0.000 1.036 99 V CB -0.792 31.028 31.823 -0.004 0.000 0.654 99 V HN 1.054 9.111 8.190 -0.221 0.000 0.451 100 N N -0.651 118.045 118.700 -0.008 0.000 2.036 100 N HA -0.417 nan 4.740 nan 0.000 0.195 100 N C 1.740 177.272 175.510 0.037 0.000 1.037 100 N CA 3.837 56.912 53.050 0.043 0.000 0.855 100 N CB -0.997 37.560 38.487 0.117 0.000 1.033 100 N HN -0.258 8.069 8.380 -0.069 0.012 0.423 101 E N 0.349 120.563 120.200 0.024 0.000 2.072 101 E HA -0.273 nan 4.350 nan 0.000 0.191 101 E C 1.534 178.137 176.600 0.004 0.000 0.985 101 E CA 2.465 58.868 56.400 0.006 0.000 0.801 101 E CB -0.353 29.375 29.700 0.048 0.000 0.750 101 E HN -0.346 8.014 8.360 0.001 0.000 0.452 102 A N -0.007 122.845 122.820 0.054 0.000 1.892 102 A HA -0.290 nan 4.320 nan 0.000 0.218 102 A C 2.537 180.116 177.584 -0.008 0.000 1.188 102 A CA 3.159 55.267 52.037 0.119 0.000 0.631 102 A CB -0.814 18.356 19.000 0.284 0.000 0.822 102 A HN -0.174 8.008 8.150 0.054 0.000 0.447 103 L N -2.781 118.420 121.223 -0.037 0.000 2.046 103 L HA -0.425 nan 4.340 nan 0.000 0.208 103 L C 2.135 178.899 176.870 -0.177 0.000 1.077 103 L CA 3.179 57.894 54.840 -0.208 0.000 0.747 103 L CB -0.175 41.839 42.059 -0.076 0.000 0.896 103 L HN -0.309 7.949 8.230 0.047 0.000 0.432 104 V N -0.796 119.073 119.914 -0.074 0.000 2.295 104 V HA -0.450 nan 4.120 nan 0.000 0.246 104 V C 2.877 178.950 176.094 -0.036 0.000 1.049 104 V CA 4.015 66.298 62.300 -0.028 0.000 1.024 104 V CB -0.836 30.980 31.823 -0.011 0.000 0.648 104 V HN -0.598 7.566 8.190 -0.044 0.000 0.447 105 R N 0.146 120.606 120.500 -0.066 0.000 2.159 105 R HA -0.256 nan 4.340 nan 0.000 0.237 105 R C 1.855 178.113 176.300 -0.069 0.000 1.131 105 R CA 2.285 58.348 56.100 -0.062 0.000 0.982 105 R CB -0.416 29.855 30.300 -0.049 0.000 0.868 105 R HN 0.365 8.596 8.270 -0.066 0.000 0.453 106 Q N -3.533 116.178 119.800 -0.149 0.000 2.451 106 Q HA 0.014 nan 4.340 nan 0.000 0.206 106 Q C 0.529 176.420 176.000 -0.182 0.000 0.947 106 Q CA -0.266 55.413 55.803 -0.208 0.000 0.937 106 Q CB 0.279 28.729 28.738 -0.480 0.000 1.025 106 Q HN -0.625 7.410 8.270 -0.192 0.120 0.511 107 G N -2.046 106.689 108.800 -0.108 0.000 2.160 107 G HA2 -0.433 nan 3.960 nan 0.000 0.244 107 G HA3 -0.433 nan 3.960 nan 0.000 0.244 107 G C -0.551 174.143 174.900 -0.344 0.000 1.022 107 G CA 0.607 45.642 45.100 -0.109 0.000 0.741 107 G HN -0.046 8.023 8.290 -0.068 0.180 0.508 108 L N -2.304 118.742 121.223 -0.296 0.000 2.640 108 L HA 0.223 nan 4.340 nan 0.000 0.230 108 L C -1.788 174.967 176.870 -0.193 0.000 1.123 108 L CA -0.523 54.143 54.840 -0.289 0.000 0.900 108 L CB 0.292 42.151 42.059 -0.333 0.000 1.146 108 L HN -0.120 7.933 8.230 -0.258 0.022 0.484 109 A N -3.635 119.091 122.820 -0.157 0.000 2.612 109 A HA 0.325 nan 4.320 nan 0.000 0.293 109 A C -2.552 175.015 177.584 -0.029 0.000 1.075 109 A CA -0.673 51.313 52.037 -0.085 0.000 0.680 109 A CB 2.792 21.769 19.000 -0.038 0.000 1.279 109 A HN -0.863 7.148 8.150 -0.147 0.052 0.411 110 K N -1.118 119.276 120.400 -0.010 0.000 2.208 110 K HA 0.591 nan 4.320 nan 0.000 0.247 110 K C -0.699 175.931 176.600 0.050 0.000 0.953 110 K CA -1.932 54.405 56.287 0.083 0.000 0.837 110 K CB 2.597 35.117 32.500 0.033 0.000 1.131 110 K HN -0.071 8.160 8.250 -0.033 0.000 0.431 111 V N 2.064 122.018 119.914 0.066 0.000 2.508 111 V HA 0.074 nan 4.120 nan 0.000 0.281 111 V C -0.964 175.104 176.094 -0.042 0.000 1.041 111 V CA 0.722 63.035 62.300 0.022 0.000 1.016 111 V CB -1.112 30.723 31.823 0.019 0.000 0.984 111 V HN 0.016 8.640 8.190 0.117 -0.363 0.478 112 A N 7.089 129.860 122.820 -0.082 0.000 2.581 112 A HA 0.350 nan 4.320 nan 0.000 0.290 112 A C -2.271 175.180 177.584 -0.222 0.000 1.119 112 A CA -0.133 51.748 52.037 -0.259 0.000 0.670 112 A CB 2.632 21.355 19.000 -0.462 0.000 1.280 112 A HN -0.182 7.826 8.150 -0.020 0.131 0.425 113 Y N -5.182 114.963 120.300 -0.258 0.000 3.168 113 Y HA -0.277 nan 4.550 nan 0.000 0.207 113 Y C -0.858 174.604 175.900 -0.731 0.000 1.280 113 Y CA -0.224 57.519 58.100 -0.596 0.000 1.235 113 Y CB -2.757 35.510 38.460 -0.322 0.000 1.370 113 Y HN 0.081 7.925 8.280 -0.727 0.000 0.537 114 V N 0.472 120.137 119.914 -0.414 0.000 2.287 114 V HA -0.099 nan 4.120 nan 0.000 0.246 114 V C -0.377 175.614 176.094 -0.173 0.000 1.165 114 V CA -0.537 61.639 62.300 -0.207 0.000 1.088 114 V CB -2.050 29.725 31.823 -0.080 0.000 1.242 114 V HN -0.351 7.621 8.190 -0.363 0.000 0.497 115 Y N 7.472 127.827 120.300 0.092 0.000 2.353 115 Y HA 0.170 nan 4.550 nan 0.000 0.340 115 Y C -0.683 175.251 175.900 0.057 0.000 0.972 115 Y CA -2.302 55.839 58.100 0.069 0.000 1.157 115 Y CB 0.868 39.366 38.460 0.064 0.000 1.157 115 Y HN -0.377 7.870 8.280 -0.056 0.000 0.495 116 K N 5.703 126.220 120.400 0.195 0.000 2.168 116 K HA 0.211 nan 4.320 nan 0.000 0.258 116 K C -1.674 174.994 176.600 0.113 0.000 1.010 116 K CA -1.693 54.670 56.287 0.127 0.000 0.929 116 K CB -0.683 31.871 32.500 0.091 0.000 0.998 116 K HN 0.476 8.845 8.250 0.199 0.000 0.479 117 P HA 0.099 nan 4.420 nan 0.000 0.253 117 P C -1.242 176.113 177.300 0.093 0.000 1.459 117 P CA -0.169 62.978 63.100 0.079 0.000 0.908 117 P CB -0.048 31.688 31.700 0.059 0.000 1.470 118 N N 3.488 122.257 118.700 0.114 0.000 3.303 118 N HA -0.024 nan 4.740 nan 0.000 0.304 118 N C -1.440 174.152 175.510 0.135 0.000 1.302 118 N CA -0.214 52.907 53.050 0.119 0.000 1.213 118 N CB -1.633 36.921 38.487 0.113 0.000 1.481 118 N HN -0.127 8.243 8.380 0.130 0.088 0.546 119 N N -2.083 116.697 118.700 0.134 0.000 2.390 119 N HA 0.116 nan 4.740 nan 0.000 0.259 119 N C 1.040 176.620 175.510 0.116 0.000 1.395 119 N CA -0.517 52.619 53.050 0.143 0.000 0.852 119 N CB 0.208 38.756 38.487 0.102 0.000 1.371 119 N HN -0.377 8.004 8.380 0.112 0.066 0.491 120 T N 3.815 118.409 114.554 0.067 0.000 2.737 120 T HA -0.265 nan 4.350 nan 0.000 0.269 120 T C 0.919 175.563 174.700 -0.094 0.000 1.040 120 T CA 4.672 66.724 62.100 -0.079 0.000 1.142 120 T CB -0.270 68.449 68.868 -0.248 0.000 0.861 120 T HN -0.111 8.448 8.240 0.106 -0.255 0.456 121 H N -1.871 117.222 119.070 0.039 0.000 2.517 121 H HA 0.426 nan 4.556 nan 0.000 0.282 121 H C 0.324 175.709 175.328 0.095 0.000 1.023 121 H CA -2.604 53.423 56.048 -0.034 0.000 1.169 121 H CB -0.734 28.828 29.762 -0.334 0.000 1.454 121 H HN -0.544 7.735 8.280 0.025 0.016 0.556 122 E N 1.846 122.166 120.200 0.200 0.000 2.058 122 E HA -0.492 nan 4.350 nan 0.000 0.194 122 E C 1.731 178.394 176.600 0.105 0.000 0.997 122 E CA 3.936 60.422 56.400 0.143 0.000 0.801 122 E CB -0.132 29.628 29.700 0.100 0.000 0.746 122 E HN -0.252 8.023 8.360 0.166 0.184 0.450 123 Q N -3.341 116.520 119.800 0.102 0.000 2.124 123 Q HA -0.283 nan 4.340 nan 0.000 0.202 123 Q C 2.414 178.462 176.000 0.080 0.000 0.977 123 Q CA 3.025 58.872 55.803 0.073 0.000 0.850 123 Q CB -1.181 27.596 28.738 0.065 0.000 0.901 123 Q HN 0.412 8.749 8.270 0.111 0.000 0.429 124 H N 1.401 120.486 119.070 0.025 0.000 2.319 124 H HA -0.219 nan 4.556 nan 0.000 0.299 124 H C 2.204 177.527 175.328 -0.008 0.000 1.092 124 H CA 3.208 59.252 56.048 -0.006 0.000 1.302 124 H CB -0.250 29.489 29.762 -0.038 0.000 1.373 124 H HN -0.142 8.275 8.280 0.229 0.000 0.497 125 L N -2.180 119.001 121.223 -0.071 0.000 2.093 125 L HA -0.400 nan 4.340 nan 0.000 0.208 125 L C 2.408 179.217 176.870 -0.101 0.000 1.085 125 L CA 3.007 57.779 54.840 -0.113 0.000 0.755 125 L CB -0.572 41.511 42.059 0.040 0.000 0.904 125 L HN -0.185 8.110 8.230 0.109 0.000 0.435 126 R N -1.366 119.100 120.500 -0.057 0.000 2.075 126 R HA -0.381 nan 4.340 nan 0.000 0.232 126 R C 2.004 178.240 176.300 -0.106 0.000 1.126 126 R CA 3.821 59.881 56.100 -0.066 0.000 0.963 126 R CB -0.365 29.911 30.300 -0.040 0.000 0.858 126 R HN 0.099 8.359 8.270 -0.017 0.000 0.435 127 K N -0.101 120.234 120.400 -0.109 0.000 2.063 127 K HA -0.349 nan 4.320 nan 0.000 0.208 127 K C 2.332 178.843 176.600 -0.149 0.000 1.048 127 K CA 3.417 59.635 56.287 -0.115 0.000 0.928 127 K CB -0.322 32.126 32.500 -0.086 0.000 0.713 127 K HN -0.076 8.119 8.250 -0.091 0.000 0.442 128 S N -0.207 115.373 115.700 -0.199 0.000 2.406 128 S HA -0.278 nan 4.470 nan 0.000 0.228 128 S C 1.730 176.247 174.600 -0.137 0.000 1.020 128 S CA 4.003 62.096 58.200 -0.179 0.000 0.965 128 S CB -0.386 62.679 63.200 -0.226 0.000 0.798 128 S HN -0.452 7.625 8.310 -0.251 0.083 0.488 129 E N 2.320 122.441 120.200 -0.131 0.000 2.110 129 E HA -0.319 nan 4.350 nan 0.000 0.193 129 E C 1.941 178.364 176.600 -0.294 0.000 0.988 129 E CA 2.894 59.212 56.400 -0.137 0.000 0.804 129 E CB 0.006 29.652 29.700 -0.090 0.000 0.745 129 E HN -0.197 7.993 8.360 -0.131 0.091 0.458 130 A N -1.179 121.489 122.820 -0.254 0.000 1.933 130 A HA -0.275 nan 4.320 nan 0.000 0.218 130 A C 2.216 179.656 177.584 -0.241 0.000 1.175 130 A CA 3.184 55.055 52.037 -0.277 0.000 0.628 130 A CB -0.874 18.012 19.000 -0.190 0.000 0.814 130 A HN 0.169 8.202 8.150 -0.194 0.000 0.444 131 Q N -0.434 119.260 119.800 -0.176 0.000 2.079 131 Q HA -0.282 nan 4.340 nan 0.000 0.200 131 Q C 2.218 178.141 176.000 -0.129 0.000 0.974 131 Q CA 2.212 57.938 55.803 -0.129 0.000 0.840 131 Q CB -0.562 28.119 28.738 -0.095 0.000 0.898 131 Q HN -0.447 7.627 8.270 -0.164 0.098 0.430 132 A N -0.765 121.975 122.820 -0.133 0.000 1.933 132 A HA -0.318 nan 4.320 nan 0.000 0.218 132 A C 2.124 179.630 177.584 -0.130 0.000 1.175 132 A CA 3.067 55.068 52.037 -0.061 0.000 0.628 132 A CB -0.702 18.331 19.000 0.055 0.000 0.814 132 A HN -0.085 7.981 8.150 -0.141 0.000 0.444 133 K N -1.368 118.755 120.400 -0.462 0.000 2.001 133 K HA -0.287 nan 4.320 nan 0.000 0.208 133 K C 3.025 179.485 176.600 -0.234 0.000 1.048 133 K CA 3.629 59.553 56.287 -0.605 0.000 0.932 133 K CB 0.064 32.026 32.500 -0.896 0.000 0.715 133 K HN -0.022 7.839 8.250 -0.500 0.089 0.437 134 K N -2.250 118.031 120.400 -0.198 0.000 2.362 134 K HA -0.233 nan 4.320 nan 0.000 0.200 134 K C 1.775 178.337 176.600 -0.064 0.000 1.046 134 K CA 2.321 58.540 56.287 -0.114 0.000 0.952 134 K CB -0.362 32.075 32.500 -0.105 0.000 0.753 134 K HN -0.101 8.007 8.250 -0.236 0.000 0.466 135 E N -2.478 117.690 120.200 -0.054 0.000 2.474 135 E HA 0.033 nan 4.350 nan 0.000 0.195 135 E C -0.936 175.671 176.600 0.011 0.000 1.039 135 E CA -0.435 55.953 56.400 -0.019 0.000 0.881 135 E CB 0.318 30.007 29.700 -0.018 0.000 0.970 135 E HN -0.676 7.487 8.360 -0.077 0.150 0.486 136 K N -3.658 116.760 120.400 0.030 0.000 3.156 136 K HA -0.411 nan 4.320 nan 0.000 0.266 136 K C -0.327 176.327 176.600 0.091 0.000 0.966 136 K CA 0.391 56.732 56.287 0.090 0.000 0.719 136 K CB -3.227 29.308 32.500 0.059 0.000 1.333 136 K HN 0.058 8.083 8.250 -0.004 0.223 0.468 137 L N -1.651 119.639 121.223 0.112 0.000 2.331 137 L HA 0.061 nan 4.340 nan 0.000 0.278 137 L C 1.080 177.887 176.870 -0.105 0.000 1.106 137 L CA 0.255 55.110 54.840 0.026 0.000 0.824 137 L CB 0.295 42.366 42.059 0.021 0.000 1.142 137 L HN 0.033 8.354 8.230 0.153 0.000 0.443 138 N N 3.024 121.572 118.700 -0.254 0.000 1.537 138 N HA -0.575 nan 4.740 nan 0.000 0.143 138 N C 2.283 177.225 175.510 -0.948 0.000 0.407 138 N CA 3.360 55.968 53.050 -0.736 0.000 1.184 138 N CB -1.249 36.699 38.487 -0.899 0.000 1.383 138 N HN 0.546 8.842 8.380 -0.139 0.000 0.425 139 I N 0.538 120.429 120.570 -1.131 0.000 2.502 139 I HA -0.400 nan 4.170 nan 0.000 0.258 139 I C 1.234 176.857 176.117 -0.822 0.000 1.172 139 I CA 3.405 64.131 61.300 -0.957 0.000 1.430 139 I CB -0.103 37.234 38.000 -1.105 0.000 1.086 139 I HN -0.129 7.437 8.210 -1.074 0.000 0.440 140 W N -3.717 117.472 121.300 -0.185 0.000 3.220 140 W HA 0.069 nan 4.660 nan 0.000 0.328 140 W C -0.438 176.039 176.519 -0.070 0.000 1.205 140 W CA -1.063 56.219 57.345 -0.104 0.000 1.773 140 W CB 0.196 29.593 29.460 -0.105 0.000 1.086 140 W HN -0.090 7.659 8.180 -0.449 0.161 0.622 141 S N 0.000 115.735 115.700 0.058 0.000 2.498 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S CA 0.000 58.242 58.200 0.071 0.000 1.107 141 S CB 0.000 63.232 63.200 0.053 0.000 0.593 141 S HN 0.000 8.092 8.310 -0.067 0.178 0.517