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 2iak_1_A DATA FIRST_RESID 4 DATA SEQUENCE QIRKPLLKSS LLDQNLTEEE VNMKFVQDLL NWVDEMQVQL DRTEWGSDLP DATA SEQUENCE SVESHLENHK NVHRAIEEFE SSLKEAKISE IQMTAPLKLS YTDKLHRLES DATA SEQUENCE QYAKLLNTSR NQERHLDTLH NFVTRATNEL IWLNEKEESE VAXXXXXXXX DATA SEQUENCE XXXXXXXYHA ELMRELEQKE ESIKAVQEIA EQLLLENHPA RLTIEAYRAA DATA SEQUENCE MQTQWSWILQ LCQ 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 4 Q HA 0.000 nan 4.340 nan 0.000 0.214 4 Q C 0.000 175.980 176.000 -0.033 0.000 1.003 4 Q CA 0.000 55.793 55.803 -0.017 0.000 1.022 4 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 5 I N -0.444 120.123 120.570 -0.005 0.000 2.692 5 I HA 0.529 4.699 4.170 -0.001 0.000 0.293 5 I C -0.518 175.653 176.117 0.090 0.000 1.200 5 I CA -1.020 60.280 61.300 -0.001 0.000 1.036 5 I CB 1.552 39.546 38.000 -0.010 0.000 1.258 5 I HN 0.104 nan 8.210 nan 0.000 0.421 6 R N 3.817 124.388 120.500 0.118 0.000 2.459 6 R HA 0.531 4.870 4.340 -0.001 0.000 0.281 6 R C -0.792 175.771 176.300 0.438 0.000 1.050 6 R CA -0.637 55.594 56.100 0.217 0.000 1.055 6 R CB 1.174 31.576 30.300 0.169 0.000 1.045 6 R HN 0.532 nan 8.270 nan 0.000 0.495 7 K N 3.152 123.722 120.400 0.284 0.000 2.298 7 K HA 0.226 4.546 4.320 -0.001 0.000 0.280 7 K C -2.085 174.631 176.600 0.193 0.000 1.032 7 K CA -1.607 54.812 56.287 0.220 0.000 0.958 7 K CB 0.777 33.343 32.500 0.109 0.000 0.978 7 K HN 0.530 nan 8.250 nan 0.000 0.472 8 P HA -0.013 nan 4.420 nan 0.000 0.269 8 P C -0.753 176.565 177.300 0.030 0.000 1.209 8 P CA -0.541 62.515 63.100 -0.074 0.000 0.776 8 P CB 0.372 31.855 31.700 -0.362 0.000 0.876 9 L N 1.717 122.995 121.223 0.091 0.000 2.439 9 L HA 0.288 4.628 4.340 -0.001 0.000 0.269 9 L C -0.453 176.524 176.870 0.180 0.000 1.179 9 L CA 0.026 54.943 54.840 0.128 0.000 0.828 9 L CB -0.477 41.664 42.059 0.137 0.000 1.106 9 L HN 0.172 nan 8.230 nan 0.000 0.467 10 L N 3.699 124.985 121.223 0.106 0.000 2.265 10 L HA 0.333 4.673 4.340 -0.001 0.000 0.288 10 L C 1.412 178.287 176.870 0.008 0.000 1.058 10 L CA -0.441 54.430 54.840 0.051 0.000 0.809 10 L CB 1.103 43.165 42.059 0.005 0.000 1.179 10 L HN 0.821 nan 8.230 nan 0.000 0.429 11 K N 1.179 121.507 120.400 -0.120 0.000 2.071 11 K HA -0.297 4.023 4.320 -0.001 0.000 0.217 11 K C 2.171 178.715 176.600 -0.092 0.000 1.054 11 K CA 2.279 58.455 56.287 -0.184 0.000 0.937 11 K CB -0.187 32.083 32.500 -0.383 0.000 0.719 11 K HN 0.840 nan 8.250 nan 0.000 0.454 12 S N 0.844 116.490 115.700 -0.089 0.000 2.392 12 S HA -0.234 4.236 4.470 -0.001 0.000 0.232 12 S C 1.957 176.540 174.600 -0.029 0.000 1.041 12 S CA 2.024 60.189 58.200 -0.058 0.000 1.026 12 S CB -0.756 62.413 63.200 -0.052 0.000 0.845 12 S HN 0.419 nan 8.310 nan 0.000 0.465 13 S N 1.102 116.796 115.700 -0.011 0.000 2.528 13 S HA 0.106 4.576 4.470 -0.001 0.000 0.244 13 S C 1.356 175.963 174.600 0.011 0.000 0.982 13 S CA 0.851 59.056 58.200 0.008 0.000 0.953 13 S CB -0.709 62.507 63.200 0.027 0.000 0.754 13 S HN 0.627 nan 8.310 nan 0.000 0.529 14 L N 0.331 121.557 121.223 0.004 0.000 2.857 14 L HA 0.370 4.709 4.340 -0.001 0.000 0.249 14 L C 1.679 178.548 176.870 -0.002 0.000 1.172 14 L CA -0.109 54.737 54.840 0.010 0.000 0.980 14 L CB -0.005 42.067 42.059 0.021 0.000 1.299 14 L HN 0.294 nan 8.230 nan 0.000 0.535 15 L N -0.214 121.002 121.223 -0.011 0.000 2.005 15 L HA -0.168 4.171 4.340 -0.001 0.000 0.207 15 L C 1.364 178.228 176.870 -0.009 0.000 1.072 15 L CA 1.719 56.549 54.840 -0.016 0.000 0.744 15 L CB -0.240 41.806 42.059 -0.022 0.000 0.895 15 L HN 0.295 nan 8.230 nan 0.000 0.433 16 D N -1.130 119.266 120.400 -0.005 0.000 2.355 16 D HA -0.040 4.600 4.640 -0.001 0.000 0.218 16 D C 0.561 176.861 176.300 0.001 0.000 1.004 16 D CA 0.109 54.107 54.000 -0.003 0.000 0.880 16 D CB 0.195 40.994 40.800 -0.001 0.000 0.911 16 D HN 0.216 nan 8.370 nan 0.000 0.528 17 Q N 1.287 121.089 119.800 0.003 0.000 2.263 17 Q HA -0.023 4.317 4.340 -0.001 0.000 0.289 17 Q C -0.020 175.980 176.000 0.001 0.000 1.061 17 Q CA 0.154 55.960 55.803 0.005 0.000 0.927 17 Q CB 0.350 29.094 28.738 0.010 0.000 1.154 17 Q HN 0.156 nan 8.270 nan 0.000 0.378 18 N N 4.507 123.207 118.700 0.000 0.000 2.415 18 N HA 0.320 5.060 4.740 -0.001 0.000 0.246 18 N C -1.387 174.123 175.510 -0.000 0.000 1.078 18 N CA -0.058 52.990 53.050 -0.003 0.000 0.942 18 N CB 0.201 38.686 38.487 -0.003 0.000 1.140 18 N HN 0.419 nan 8.380 nan 0.000 0.501 19 L N 0.067 121.288 121.223 -0.002 0.000 2.397 19 L HA 0.629 4.969 4.340 -0.001 0.000 0.251 19 L C 0.517 177.381 176.870 -0.009 0.000 1.064 19 L CA -1.394 53.445 54.840 -0.001 0.000 0.859 19 L CB 1.255 43.319 42.059 0.007 0.000 1.468 19 L HN 0.410 nan 8.230 nan 0.000 0.411 20 T N -3.908 110.640 114.554 -0.010 0.000 2.813 20 T HA 0.121 4.470 4.350 -0.001 0.000 0.297 20 T C 0.843 175.525 174.700 -0.029 0.000 1.036 20 T CA -0.108 61.980 62.100 -0.020 0.000 1.044 20 T CB 1.367 70.223 68.868 -0.019 0.000 0.993 20 T HN 0.818 nan 8.240 nan 0.000 0.535 21 E N 0.666 120.841 120.200 -0.043 0.000 2.065 21 E HA -0.264 4.086 4.350 -0.001 0.000 0.201 21 E C 1.971 178.531 176.600 -0.067 0.000 1.016 21 E CA 2.061 58.425 56.400 -0.062 0.000 0.818 21 E CB -0.096 29.561 29.700 -0.072 0.000 0.749 21 E HN 0.847 nan 8.360 nan 0.000 0.453 22 E N 0.151 120.311 120.200 -0.066 0.000 2.051 22 E HA -0.221 4.128 4.350 -0.001 0.000 0.192 22 E C 2.168 178.755 176.600 -0.021 0.000 0.991 22 E CA 1.181 57.538 56.400 -0.072 0.000 0.799 22 E CB -0.147 29.512 29.700 -0.069 0.000 0.748 22 E HN 0.339 nan 8.360 nan 0.000 0.449 23 E N 0.364 120.562 120.200 -0.004 0.000 2.097 23 E HA -0.216 4.134 4.350 -0.001 0.000 0.196 23 E C 2.364 178.989 176.600 0.042 0.000 1.000 23 E CA 1.729 58.142 56.400 0.022 0.000 0.804 23 E CB -0.174 29.535 29.700 0.015 0.000 0.740 23 E HN 0.257 nan 8.360 nan 0.000 0.454 24 V N -0.590 119.338 119.914 0.024 0.000 2.427 24 V HA -0.256 3.864 4.120 -0.001 0.000 0.248 24 V C 1.527 177.684 176.094 0.106 0.000 1.051 24 V CA 2.159 64.486 62.300 0.045 0.000 1.048 24 V CB -0.667 31.156 31.823 -0.001 0.000 0.666 24 V HN 0.211 nan 8.190 nan 0.000 0.456 25 N N 0.067 118.810 118.700 0.071 0.000 2.094 25 N HA -0.195 4.545 4.740 -0.001 0.000 0.191 25 N C 1.936 177.678 175.510 0.386 0.000 1.023 25 N CA 2.060 55.218 53.050 0.180 0.000 0.857 25 N CB -0.284 38.166 38.487 -0.061 0.000 1.013 25 N HN 0.391 nan 8.380 nan 0.000 0.426 26 M N 1.241 121.002 119.600 0.269 0.000 2.080 26 M HA -0.145 4.335 4.480 -0.001 0.000 0.260 26 M C 1.822 178.231 176.300 0.182 0.000 1.068 26 M CA 1.531 56.984 55.300 0.254 0.000 1.109 26 M CB -0.874 31.822 32.600 0.159 0.000 1.342 26 M HN 0.104 nan 8.290 nan 0.000 0.405 27 K N -0.836 119.660 120.400 0.161 0.000 2.097 27 K HA -0.170 4.149 4.320 -0.001 0.000 0.206 27 K C 2.003 178.697 176.600 0.158 0.000 1.049 27 K CA 1.244 57.611 56.287 0.133 0.000 0.933 27 K CB -0.531 32.040 32.500 0.119 0.000 0.717 27 K HN 0.193 nan 8.250 nan 0.000 0.442 28 F N 1.605 121.593 119.950 0.064 0.000 2.051 28 F HA -0.210 4.317 4.527 -0.000 0.000 0.296 28 F C 2.236 178.067 175.800 0.051 0.000 1.122 28 F CA 1.130 59.161 58.000 0.052 0.000 1.201 28 F CB -0.750 38.282 39.000 0.053 0.000 0.978 28 F HN -0.249 nan 8.300 nan 0.000 0.472 29 V N 0.255 120.170 119.914 0.002 0.000 2.490 29 V HA -0.294 3.826 4.120 -0.001 0.000 0.250 29 V C 2.360 178.355 176.094 -0.165 0.000 1.061 29 V CA 2.328 64.505 62.300 -0.206 0.000 1.064 29 V CB -0.417 31.243 31.823 -0.273 0.000 0.670 29 V HN 0.552 nan 8.190 nan 0.000 0.461 30 Q N 0.476 120.239 119.800 -0.062 0.000 2.079 30 Q HA -0.225 4.115 4.340 -0.001 0.000 0.200 30 Q C 1.840 177.830 176.000 -0.017 0.000 0.974 30 Q CA 2.564 58.349 55.803 -0.029 0.000 0.840 30 Q CB -0.638 28.106 28.738 0.011 0.000 0.898 30 Q HN 0.798 nan 8.270 nan 0.000 0.430 31 D N -1.344 119.044 120.400 -0.019 0.000 2.178 31 D HA -0.147 4.492 4.640 -0.001 0.000 0.201 31 D C 1.456 177.785 176.300 0.049 0.000 0.980 31 D CA 0.744 54.760 54.000 0.025 0.000 0.842 31 D CB -0.001 40.821 40.800 0.037 0.000 0.948 31 D HN 0.232 nan 8.370 nan 0.000 0.472 32 L N 0.266 121.441 121.223 -0.080 0.000 2.005 32 L HA -0.049 4.291 4.340 -0.001 0.000 0.207 32 L C 2.396 179.368 176.870 0.170 0.000 1.072 32 L CA 1.252 56.117 54.840 0.041 0.000 0.744 32 L CB -1.033 40.890 42.059 -0.226 0.000 0.895 32 L HN 0.231 nan 8.230 nan 0.000 0.433 33 L N -0.461 120.793 121.223 0.051 0.000 1.997 33 L HA -0.338 4.002 4.340 -0.001 0.000 0.216 33 L C 2.402 179.314 176.870 0.069 0.000 1.074 33 L CA 1.522 56.393 54.840 0.052 0.000 0.763 33 L CB -0.674 41.385 42.059 0.001 0.000 0.890 33 L HN 0.412 nan 8.230 nan 0.000 0.434 34 N N -0.927 117.813 118.700 0.067 0.000 2.061 34 N HA -0.262 4.478 4.740 -0.001 0.000 0.193 34 N C 1.383 176.937 175.510 0.072 0.000 1.030 34 N CA 1.646 54.729 53.050 0.056 0.000 0.856 34 N CB -0.580 37.941 38.487 0.057 0.000 1.023 34 N HN 0.442 nan 8.380 nan 0.000 0.424 35 W N 1.918 123.189 121.300 -0.048 0.000 2.332 35 W HA -0.199 4.461 4.660 -0.000 0.000 0.321 35 W C 2.210 178.620 176.519 -0.181 0.000 1.219 35 W CA 1.508 58.801 57.345 -0.086 0.000 1.277 35 W CB -0.552 28.894 29.460 -0.023 0.000 1.161 35 W HN -0.206 nan 8.180 nan 0.000 0.476 36 V N 1.053 121.059 119.914 0.154 0.000 2.324 36 V HA -0.366 3.754 4.120 -0.001 0.000 0.250 36 V C 2.072 178.102 176.094 -0.106 0.000 1.060 36 V CA 2.333 64.632 62.300 -0.002 0.000 1.042 36 V CB -1.041 30.826 31.823 0.074 0.000 0.650 36 V HN 0.180 nan 8.190 nan 0.000 0.450 37 D N 0.146 120.503 120.400 -0.071 0.000 2.087 37 D HA -0.188 4.452 4.640 -0.001 0.000 0.192 37 D C 2.277 178.486 176.300 -0.152 0.000 0.993 37 D CA 1.767 55.714 54.000 -0.088 0.000 0.828 37 D CB -0.419 40.348 40.800 -0.054 0.000 0.968 37 D HN 0.734 nan 8.370 nan 0.000 0.448 38 E N 0.430 120.513 120.200 -0.194 0.000 2.204 38 E HA -0.168 4.181 4.350 -0.001 0.000 0.195 38 E C 1.887 178.288 176.600 -0.332 0.000 0.990 38 E CA 0.788 57.047 56.400 -0.236 0.000 0.821 38 E CB -0.270 29.302 29.700 -0.213 0.000 0.750 38 E HN 0.209 nan 8.360 nan 0.000 0.477 39 M N 0.612 119.919 119.600 -0.488 0.000 2.319 39 M HA -0.076 4.404 4.480 -0.001 0.000 0.265 39 M C 2.209 178.323 176.300 -0.310 0.000 1.068 39 M CA 1.297 56.279 55.300 -0.530 0.000 1.118 39 M CB -0.541 31.551 32.600 -0.846 0.000 1.395 39 M HN 0.169 nan 8.290 nan 0.000 0.435 40 Q N 0.244 119.908 119.800 -0.227 0.000 2.187 40 Q HA -0.070 4.269 4.340 -0.001 0.000 0.199 40 Q C 1.931 177.855 176.000 -0.125 0.000 0.957 40 Q CA 1.113 56.829 55.803 -0.147 0.000 0.857 40 Q CB -0.086 28.589 28.738 -0.105 0.000 0.929 40 Q HN 0.353 nan 8.270 nan 0.000 0.453 41 V N -0.155 119.678 119.914 -0.134 0.000 2.229 41 V HA -0.294 3.825 4.120 -0.001 0.000 0.243 41 V C 1.898 177.921 176.094 -0.119 0.000 1.042 41 V CA 2.233 64.468 62.300 -0.110 0.000 1.000 41 V CB -0.666 31.099 31.823 -0.096 0.000 0.637 41 V HN 0.519 nan 8.190 nan 0.000 0.446 42 Q N -0.856 118.856 119.800 -0.146 0.000 2.207 42 Q HA -0.307 4.033 4.340 -0.001 0.000 0.215 42 Q C 2.144 178.059 176.000 -0.140 0.000 1.006 42 Q CA 2.642 58.356 55.803 -0.147 0.000 0.903 42 Q CB -0.365 28.263 28.738 -0.183 0.000 0.947 42 Q HN 0.643 nan 8.270 nan 0.000 0.414 43 L N 0.393 121.535 121.223 -0.136 0.000 2.102 43 L HA -0.106 4.234 4.340 -0.001 0.000 0.202 43 L C 1.531 178.347 176.870 -0.090 0.000 1.076 43 L CA 1.689 56.464 54.840 -0.108 0.000 0.761 43 L CB -0.364 41.641 42.059 -0.090 0.000 0.921 43 L HN 0.087 nan 8.230 nan 0.000 0.444 44 D N -0.652 119.703 120.400 -0.075 0.000 2.133 44 D HA -0.194 4.446 4.640 -0.001 0.000 0.195 44 D C 2.309 178.558 176.300 -0.084 0.000 0.997 44 D CA 1.058 55.023 54.000 -0.057 0.000 0.840 44 D CB -0.105 40.666 40.800 -0.049 0.000 0.947 44 D HN 0.084 nan 8.370 nan 0.000 0.452 45 R N -0.032 120.406 120.500 -0.105 0.000 2.237 45 R HA 0.004 4.344 4.340 -0.001 0.000 0.219 45 R C 0.973 177.157 176.300 -0.193 0.000 1.080 45 R CA 0.390 56.417 56.100 -0.121 0.000 0.995 45 R CB -1.406 28.830 30.300 -0.106 0.000 0.875 45 R HN 0.367 nan 8.270 nan 0.000 0.462 46 T N 1.841 116.243 114.554 -0.253 0.000 2.903 46 T HA -0.037 4.313 4.350 -0.001 0.000 0.299 46 T C 0.231 174.512 174.700 -0.698 0.000 1.041 46 T CA 0.619 62.454 62.100 -0.442 0.000 1.138 46 T CB 0.231 68.779 68.868 -0.533 0.000 1.040 46 T HN 0.394 nan 8.240 nan 0.000 0.524 47 E N 0.747 120.456 120.200 -0.820 0.000 2.221 47 E HA 0.313 4.662 4.350 -0.001 0.000 0.268 47 E C -0.192 175.719 176.600 -1.147 0.000 0.933 47 E CA -0.690 55.151 56.400 -0.932 0.000 0.809 47 E CB 1.250 30.498 29.700 -0.753 0.000 1.190 47 E HN 0.775 nan 8.360 nan 0.000 0.406 48 W N 1.360 122.506 121.300 -0.257 0.000 2.640 48 W HA 0.325 4.984 4.660 -0.001 0.000 0.271 48 W C 0.728 177.333 176.519 0.143 0.000 1.218 48 W CA 0.453 57.768 57.345 -0.051 0.000 1.382 48 W CB 0.582 30.057 29.460 0.024 0.000 1.067 48 W HN 0.744 nan 8.180 nan 0.000 0.590 49 G N 0.459 109.475 108.800 0.361 0.000 2.650 49 G HA2 -0.021 3.939 3.960 -0.001 0.000 0.686 49 G HA3 -0.021 3.939 3.960 -0.001 0.000 0.686 49 G C 0.225 175.283 174.900 0.263 0.000 1.205 49 G CA -0.270 45.066 45.100 0.393 0.000 0.781 49 G HN 0.338 nan 8.290 nan 0.000 0.648 50 S N -0.923 114.907 115.700 0.217 0.000 2.666 50 S HA 0.524 4.994 4.470 -0.001 0.000 0.239 50 S C 0.221 174.974 174.600 0.254 0.000 1.031 50 S CA 0.948 59.278 58.200 0.215 0.000 1.015 50 S CB 0.391 63.706 63.200 0.192 0.000 0.981 50 S HN 1.477 nan 8.310 nan 0.000 0.547 51 D N -0.393 120.118 120.400 0.185 0.000 2.664 51 D HA 0.422 5.061 4.640 -0.001 0.000 0.292 51 D C 0.597 176.938 176.300 0.068 0.000 1.214 51 D CA -0.956 53.155 54.000 0.186 0.000 0.932 51 D CB 0.235 41.154 40.800 0.199 0.000 1.420 51 D HN -0.076 nan 8.370 nan 0.000 0.471 52 L N 0.084 121.330 121.223 0.038 0.000 1.994 52 L HA 0.115 4.454 4.340 -0.001 0.000 0.208 52 L C -1.097 175.798 176.870 0.043 0.000 1.071 52 L CA 1.945 56.781 54.840 -0.007 0.000 0.745 52 L CB -1.457 40.583 42.059 -0.031 0.000 0.892 52 L HN 0.418 nan 8.230 nan 0.000 0.431 53 P HA -0.162 nan 4.420 nan 0.000 0.215 53 P C 1.927 179.238 177.300 0.019 0.000 1.157 53 P CA 2.286 65.407 63.100 0.036 0.000 0.874 53 P CB -0.275 31.443 31.700 0.029 0.000 0.790 54 S N -1.051 114.662 115.700 0.022 0.000 2.382 54 S HA -0.124 4.345 4.470 -0.001 0.000 0.228 54 S C 2.046 176.658 174.600 0.019 0.000 1.027 54 S CA 1.417 59.600 58.200 -0.029 0.000 0.991 54 S CB -1.818 61.406 63.200 0.041 0.000 0.823 54 S HN -0.059 nan 8.310 nan 0.000 0.469 55 V N 2.505 122.491 119.914 0.120 0.000 2.261 55 V HA -0.210 3.910 4.120 -0.001 0.000 0.246 55 V C 2.755 178.952 176.094 0.172 0.000 1.047 55 V CA 2.213 64.629 62.300 0.193 0.000 1.015 55 V CB -1.002 30.925 31.823 0.173 0.000 0.642 55 V HN 0.515 nan 8.190 nan 0.000 0.446 56 E N -0.089 120.203 120.200 0.152 0.000 2.086 56 E HA -0.282 4.068 4.350 -0.001 0.000 0.200 56 E C 2.428 179.053 176.600 0.041 0.000 1.012 56 E CA 1.834 58.302 56.400 0.112 0.000 0.812 56 E CB -0.305 29.451 29.700 0.094 0.000 0.743 56 E HN 0.527 nan 8.360 nan 0.000 0.453 57 S N -0.385 115.303 115.700 -0.019 0.000 2.343 57 S HA -0.193 4.277 4.470 -0.001 0.000 0.219 57 S C 1.906 176.463 174.600 -0.071 0.000 1.033 57 S CA 1.109 59.253 58.200 -0.094 0.000 1.014 57 S CB -0.237 62.833 63.200 -0.216 0.000 0.915 57 S HN 0.349 nan 8.310 nan 0.000 0.435 58 H N 1.012 120.117 119.070 0.058 0.000 2.352 58 H HA -0.046 4.510 4.556 -0.001 0.000 0.299 58 H C 2.279 177.657 175.328 0.084 0.000 1.097 58 H CA 1.507 57.586 56.048 0.052 0.000 1.311 58 H CB -0.929 28.856 29.762 0.038 0.000 1.377 58 H HN 0.371 nan 8.280 nan 0.000 0.504 59 L N 0.751 122.091 121.223 0.195 0.000 1.990 59 L HA -0.207 4.133 4.340 -0.001 0.000 0.213 59 L C 2.610 179.545 176.870 0.108 0.000 1.072 59 L CA 1.745 56.663 54.840 0.131 0.000 0.755 59 L CB -0.229 41.864 42.059 0.057 0.000 0.889 59 L HN 0.228 nan 8.230 nan 0.000 0.432 60 E N -0.368 119.871 120.200 0.066 0.000 2.051 60 E HA -0.290 4.060 4.350 -0.001 0.000 0.192 60 E C 2.028 178.673 176.600 0.076 0.000 0.991 60 E CA 1.360 57.791 56.400 0.052 0.000 0.799 60 E CB -0.192 29.522 29.700 0.024 0.000 0.748 60 E HN 0.542 nan 8.360 nan 0.000 0.449 61 N N 0.232 118.980 118.700 0.080 0.000 2.094 61 N HA -0.231 4.509 4.740 -0.001 0.000 0.191 61 N C 1.942 177.501 175.510 0.082 0.000 1.023 61 N CA 1.196 54.288 53.050 0.071 0.000 0.857 61 N CB -0.311 38.227 38.487 0.085 0.000 1.013 61 N HN 0.331 nan 8.380 nan 0.000 0.426 62 H N 0.906 120.004 119.070 0.048 0.000 2.495 62 H HA -0.036 4.520 4.556 -0.001 0.000 0.287 62 H C 2.045 177.417 175.328 0.074 0.000 1.033 62 H CA 1.661 57.737 56.048 0.047 0.000 1.307 62 H CB 0.313 30.099 29.762 0.041 0.000 1.401 62 H HN 0.304 nan 8.280 nan 0.000 0.555 63 K N 1.418 121.937 120.400 0.198 0.000 1.991 63 K HA -0.168 4.152 4.320 -0.001 0.000 0.212 63 K C 1.964 178.643 176.600 0.132 0.000 1.049 63 K CA 1.604 57.990 56.287 0.164 0.000 0.932 63 K CB -0.837 31.722 32.500 0.099 0.000 0.717 63 K HN 0.439 nan 8.250 nan 0.000 0.441 64 N N 0.655 119.400 118.700 0.076 0.000 2.149 64 N HA -0.114 4.625 4.740 -0.001 0.000 0.188 64 N C 1.942 177.468 175.510 0.027 0.000 1.019 64 N CA 1.598 54.680 53.050 0.054 0.000 0.857 64 N CB -0.501 38.009 38.487 0.038 0.000 0.997 64 N HN 0.240 nan 8.380 nan 0.000 0.426 65 V N 0.950 120.833 119.914 -0.050 0.000 2.295 65 V HA -0.236 3.884 4.120 -0.001 0.000 0.246 65 V C 2.287 178.341 176.094 -0.066 0.000 1.049 65 V CA 1.781 64.004 62.300 -0.128 0.000 1.024 65 V CB -0.656 30.974 31.823 -0.322 0.000 0.648 65 V HN 0.357 nan 8.190 nan 0.000 0.447 66 H N 0.337 119.326 119.070 -0.133 0.000 2.353 66 H HA -0.184 4.371 4.556 -0.001 0.000 0.300 66 H C 2.424 177.796 175.328 0.073 0.000 1.090 66 H CA 2.313 58.362 56.048 0.001 0.000 1.327 66 H CB -0.077 29.755 29.762 0.116 0.000 1.383 66 H HN 0.276 nan 8.280 nan 0.000 0.508 67 R N -0.029 120.529 120.500 0.097 0.000 2.073 67 R HA -0.130 4.210 4.340 -0.001 0.000 0.234 67 R C 2.421 178.755 176.300 0.057 0.000 1.134 67 R CA 1.440 57.583 56.100 0.071 0.000 0.952 67 R CB -0.514 29.845 30.300 0.099 0.000 0.850 67 R HN 0.395 nan 8.270 nan 0.000 0.433 68 A N 1.413 124.294 122.820 0.103 0.000 1.883 68 A HA -0.145 4.174 4.320 -0.001 0.000 0.217 68 A C 2.164 179.910 177.584 0.270 0.000 1.186 68 A CA 1.582 53.738 52.037 0.199 0.000 0.624 68 A CB -0.595 18.569 19.000 0.275 0.000 0.822 68 A HN 0.384 nan 8.150 nan 0.000 0.444 69 I N -0.159 120.550 120.570 0.232 0.000 2.335 69 I HA -0.246 3.923 4.170 -0.001 0.000 0.251 69 I C 2.207 178.453 176.117 0.215 0.000 1.129 69 I CA 1.600 63.060 61.300 0.268 0.000 1.402 69 I CB -1.065 36.955 38.000 0.033 0.000 1.069 69 I HN 0.510 nan 8.210 nan 0.000 0.424 70 E N 0.862 121.080 120.200 0.031 0.000 2.122 70 E HA -0.131 4.218 4.350 -0.001 0.000 0.190 70 E C 1.881 178.535 176.600 0.090 0.000 0.977 70 E CA 0.628 57.055 56.400 0.045 0.000 0.820 70 E CB 0.025 29.695 29.700 -0.051 0.000 0.770 70 E HN 0.587 nan 8.360 nan 0.000 0.462 71 E N 0.455 120.697 120.200 0.070 0.000 2.274 71 E HA -0.130 4.220 4.350 -0.001 0.000 0.194 71 E C 1.694 178.276 176.600 -0.030 0.000 0.996 71 E CA 0.252 56.664 56.400 0.021 0.000 0.840 71 E CB -0.190 29.523 29.700 0.021 0.000 0.772 71 E HN 0.176 nan 8.360 nan 0.000 0.491 72 F N 2.784 122.635 119.950 -0.164 0.000 2.307 72 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 72 F C 2.104 177.691 175.800 -0.356 0.000 1.076 72 F CA 1.226 59.006 58.000 -0.366 0.000 1.383 72 F CB 0.084 38.798 39.000 -0.476 0.000 1.055 72 F HN -0.048 nan 8.300 nan 0.000 0.526 73 E N -0.046 120.047 120.200 -0.178 0.000 2.118 73 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 73 E C 2.347 178.766 176.600 -0.302 0.000 0.992 73 E CA 1.502 57.745 56.400 -0.262 0.000 0.804 73 E CB -0.125 29.541 29.700 -0.058 0.000 0.741 73 E HN 0.569 nan 8.360 nan 0.000 0.458 74 S N -0.126 115.422 115.700 -0.253 0.000 2.383 74 S HA -0.134 4.336 4.470 -0.001 0.000 0.229 74 S C 2.117 176.563 174.600 -0.257 0.000 1.030 74 S CA 1.492 59.570 58.200 -0.203 0.000 1.002 74 S CB -0.176 62.932 63.200 -0.154 0.000 0.829 74 S HN 0.077 nan 8.310 nan 0.000 0.467 75 S N 1.678 117.105 115.700 -0.454 0.000 2.414 75 S HA 0.232 4.701 4.470 -0.001 0.000 0.227 75 S C 1.724 176.063 174.600 -0.436 0.000 1.022 75 S CA 0.513 58.455 58.200 -0.431 0.000 0.958 75 S CB -0.506 62.243 63.200 -0.752 0.000 0.797 75 S HN 0.418 nan 8.310 nan 0.000 0.493 76 L N 1.823 122.674 121.223 -0.619 0.000 2.046 76 L HA -0.154 4.186 4.340 -0.001 0.000 0.208 76 L C 2.127 178.894 176.870 -0.173 0.000 1.077 76 L CA 1.611 56.214 54.840 -0.395 0.000 0.747 76 L CB -0.341 41.443 42.059 -0.459 0.000 0.896 76 L HN 0.318 nan 8.230 nan 0.000 0.432 77 K N -0.421 119.887 120.400 -0.154 0.000 2.057 77 K HA -0.256 4.064 4.320 -0.001 0.000 0.207 77 K C 1.886 178.473 176.600 -0.021 0.000 1.049 77 K CA 1.569 57.815 56.287 -0.069 0.000 0.931 77 K CB -0.103 32.355 32.500 -0.070 0.000 0.714 77 K HN 0.191 nan 8.250 nan 0.000 0.440 78 E N 1.330 121.523 120.200 -0.012 0.000 2.077 78 E HA -0.153 4.197 4.350 -0.001 0.000 0.193 78 E C 1.781 178.479 176.600 0.163 0.000 0.989 78 E CA 1.464 57.884 56.400 0.033 0.000 0.800 78 E CB -0.149 29.551 29.700 0.001 0.000 0.746 78 E HN 0.279 nan 8.360 nan 0.000 0.452 79 A N 0.866 123.846 122.820 0.266 0.000 1.902 79 A HA -0.211 4.108 4.320 -0.001 0.000 0.217 79 A C 2.073 179.796 177.584 0.231 0.000 1.181 79 A CA 1.806 54.039 52.037 0.328 0.000 0.623 79 A CB -0.454 18.616 19.000 0.115 0.000 0.818 79 A HN 0.207 nan 8.150 nan 0.000 0.443 80 K N -0.157 120.311 120.400 0.115 0.000 2.009 80 K HA -0.164 4.156 4.320 -0.001 0.000 0.210 80 K C 1.910 178.567 176.600 0.096 0.000 1.049 80 K CA 1.872 58.220 56.287 0.103 0.000 0.929 80 K CB -0.603 31.931 32.500 0.057 0.000 0.714 80 K HN 0.791 nan 8.250 nan 0.000 0.440 81 I N -1.520 119.083 120.570 0.055 0.000 2.756 81 I HA -0.113 4.057 4.170 -0.001 0.000 0.262 81 I C 1.685 177.802 176.117 -0.001 0.000 1.225 81 I CA 1.148 62.460 61.300 0.020 0.000 1.472 81 I CB -0.056 37.939 38.000 -0.008 0.000 1.094 81 I HN -0.121 nan 8.210 nan 0.000 0.454 82 S N 0.910 116.623 115.700 0.022 0.000 2.423 82 S HA -0.157 4.313 4.470 -0.001 0.000 0.231 82 S C 1.834 176.321 174.600 -0.188 0.000 1.014 82 S CA 1.212 59.368 58.200 -0.073 0.000 0.965 82 S CB -0.359 62.827 63.200 -0.023 0.000 0.785 82 S HN 0.601 nan 8.310 nan 0.000 0.495 83 E N 0.854 121.024 120.200 -0.050 0.000 2.219 83 E HA -0.181 4.169 4.350 -0.001 0.000 0.198 83 E C 1.626 178.168 176.600 -0.096 0.000 0.998 83 E CA 0.975 57.334 56.400 -0.069 0.000 0.818 83 E CB -0.167 29.599 29.700 0.109 0.000 0.741 83 E HN 0.517 nan 8.360 nan 0.000 0.477 84 I N 0.635 121.166 120.570 -0.066 0.000 2.315 84 I HA -0.267 3.903 4.170 -0.001 0.000 0.248 84 I C 2.202 178.268 176.117 -0.086 0.000 1.117 84 I CA 1.134 62.401 61.300 -0.056 0.000 1.404 84 I CB -0.114 37.864 38.000 -0.037 0.000 1.071 84 I HN 0.071 nan 8.210 nan 0.000 0.419 85 Q N -0.144 119.582 119.800 -0.123 0.000 2.500 85 Q HA 0.000 4.340 4.340 -0.001 0.000 0.213 85 Q C 0.340 176.246 176.000 -0.157 0.000 0.974 85 Q CA 0.498 56.222 55.803 -0.132 0.000 0.918 85 Q CB 0.084 28.733 28.738 -0.147 0.000 0.980 85 Q HN 0.369 nan 8.270 nan 0.000 0.505 86 M N -0.389 119.097 119.600 -0.190 0.000 2.291 86 M HA 0.305 4.784 4.480 -0.001 0.000 0.324 86 M C 0.164 176.408 176.300 -0.094 0.000 1.148 86 M CA 0.331 55.520 55.300 -0.185 0.000 1.104 86 M CB 1.492 33.933 32.600 -0.265 0.000 1.483 86 M HN -0.207 nan 8.290 nan 0.000 0.467 87 T N 0.343 114.856 114.554 -0.068 0.000 2.868 87 T HA 0.690 5.040 4.350 -0.001 0.000 0.306 87 T C -1.045 173.643 174.700 -0.020 0.000 1.224 87 T CA -0.573 61.503 62.100 -0.039 0.000 1.012 87 T CB 1.814 70.658 68.868 -0.040 0.000 1.221 87 T HN 0.747 nan 8.240 nan 0.000 0.499 88 A N 2.878 125.692 122.820 -0.010 0.000 2.445 88 A HA 0.500 4.820 4.320 -0.001 0.000 0.242 88 A C -1.028 176.554 177.584 -0.003 0.000 1.075 88 A CA -0.764 51.272 52.037 -0.001 0.000 0.777 88 A CB -0.123 18.877 19.000 0.001 0.000 1.013 88 A HN 0.708 nan 8.150 nan 0.000 0.493 89 P HA -0.025 nan 4.420 nan 0.000 0.221 89 P C 1.079 178.389 177.300 0.018 0.000 1.155 89 P CA 0.389 63.495 63.100 0.010 0.000 0.812 89 P CB 0.039 31.745 31.700 0.010 0.000 0.801 90 L N 0.695 121.929 121.223 0.018 0.000 2.353 90 L HA -0.064 4.276 4.340 -0.001 0.000 0.220 90 L C 2.544 179.450 176.870 0.060 0.000 1.133 90 L CA 1.478 56.341 54.840 0.038 0.000 0.798 90 L CB -1.560 40.518 42.059 0.033 0.000 0.922 90 L HN 0.016 nan 8.230 nan 0.000 0.445 91 K N -0.246 120.175 120.400 0.036 0.000 2.032 91 K HA -0.182 4.138 4.320 -0.001 0.000 0.209 91 K C 2.188 178.835 176.600 0.078 0.000 1.048 91 K CA 1.316 57.633 56.287 0.050 0.000 0.927 91 K CB -0.175 32.332 32.500 0.012 0.000 0.712 91 K HN 0.213 nan 8.250 nan 0.000 0.441 92 L N 0.475 121.727 121.223 0.048 0.000 2.013 92 L HA -0.245 4.095 4.340 -0.001 0.000 0.212 92 L C 2.657 179.550 176.870 0.038 0.000 1.073 92 L CA 1.666 56.528 54.840 0.037 0.000 0.753 92 L CB -0.491 41.584 42.059 0.028 0.000 0.890 92 L HN 0.346 nan 8.230 nan 0.000 0.432 93 S N -1.314 114.416 115.700 0.050 0.000 2.370 93 S HA -0.281 4.188 4.470 -0.001 0.000 0.226 93 S C 1.996 176.619 174.600 0.039 0.000 1.033 93 S CA 1.383 59.607 58.200 0.041 0.000 1.011 93 S CB -0.387 62.842 63.200 0.050 0.000 0.852 93 S HN 0.477 nan 8.310 nan 0.000 0.457 94 Y N 1.901 122.183 120.300 -0.030 0.000 2.114 94 Y HA -0.133 4.417 4.550 -0.000 0.000 0.284 94 Y C 2.609 178.455 175.900 -0.090 0.000 1.143 94 Y CA 2.349 60.426 58.100 -0.039 0.000 1.135 94 Y CB -0.959 37.487 38.460 -0.024 0.000 0.980 94 Y HN 0.259 nan 8.280 nan 0.000 0.499 95 T N 0.266 114.838 114.554 0.030 0.000 2.665 95 T HA -0.258 4.091 4.350 -0.001 0.000 0.268 95 T C 1.611 176.083 174.700 -0.379 0.000 1.035 95 T CA 1.640 63.613 62.100 -0.212 0.000 1.151 95 T CB -0.551 68.215 68.868 -0.169 0.000 0.862 95 T HN 0.460 nan 8.240 nan 0.000 0.438 96 D N 0.798 121.093 120.400 -0.175 0.000 2.133 96 D HA -0.128 4.511 4.640 -0.001 0.000 0.192 96 D C 2.193 178.427 176.300 -0.110 0.000 1.001 96 D CA 1.244 55.188 54.000 -0.094 0.000 0.844 96 D CB -0.011 40.765 40.800 -0.040 0.000 0.944 96 D HN 0.431 nan 8.370 nan 0.000 0.447 97 K N 0.033 120.323 120.400 -0.184 0.000 2.062 97 K HA -0.128 4.192 4.320 -0.001 0.000 0.205 97 K C 2.221 178.687 176.600 -0.223 0.000 1.051 97 K CA 0.322 56.493 56.287 -0.193 0.000 0.941 97 K CB -0.233 32.121 32.500 -0.245 0.000 0.719 97 K HN 0.096 nan 8.250 nan 0.000 0.440 98 L N 1.122 122.123 121.223 -0.370 0.000 2.042 98 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 98 L C 2.001 178.854 176.870 -0.028 0.000 1.076 98 L CA 1.895 56.576 54.840 -0.265 0.000 0.749 98 L CB -0.554 41.328 42.059 -0.296 0.000 0.893 98 L HN 0.227 nan 8.230 nan 0.000 0.432 99 H N -1.318 117.720 119.070 -0.053 0.000 2.357 99 H HA -0.109 4.447 4.556 -0.001 0.000 0.301 99 H C 2.360 177.686 175.328 -0.003 0.000 1.082 99 H CA 1.011 57.052 56.048 -0.011 0.000 1.342 99 H CB 0.128 29.890 29.762 0.000 0.000 1.389 99 H HN 0.287 nan 8.280 nan 0.000 0.511 100 R N 0.653 121.216 120.500 0.106 0.000 2.083 100 R HA -0.156 4.184 4.340 -0.001 0.000 0.237 100 R C 2.275 178.613 176.300 0.062 0.000 1.137 100 R CA 1.210 57.346 56.100 0.061 0.000 0.951 100 R CB -0.270 30.044 30.300 0.023 0.000 0.851 100 R HN 0.201 nan 8.270 nan 0.000 0.434 101 L N 1.307 122.557 121.223 0.044 0.000 2.012 101 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 101 L C 1.791 178.744 176.870 0.138 0.000 1.073 101 L CA 1.966 56.850 54.840 0.074 0.000 0.748 101 L CB -0.403 41.667 42.059 0.019 0.000 0.891 101 L HN 0.213 nan 8.230 nan 0.000 0.431 102 E N -1.108 119.167 120.200 0.125 0.000 2.097 102 E HA -0.260 4.090 4.350 -0.001 0.000 0.196 102 E C 2.277 178.976 176.600 0.164 0.000 1.000 102 E CA 1.581 58.072 56.400 0.152 0.000 0.804 102 E CB -0.208 29.571 29.700 0.132 0.000 0.740 102 E HN 0.621 nan 8.360 nan 0.000 0.454 103 S N -0.070 115.700 115.700 0.116 0.000 2.362 103 S HA -0.177 4.293 4.470 -0.001 0.000 0.221 103 S C 2.008 176.656 174.600 0.081 0.000 1.032 103 S CA 1.025 59.275 58.200 0.082 0.000 0.973 103 S CB -0.040 63.192 63.200 0.054 0.000 0.849 103 S HN 0.052 nan 8.310 nan 0.000 0.465 104 Q N -0.032 119.820 119.800 0.088 0.000 2.135 104 Q HA -0.086 4.253 4.340 -0.001 0.000 0.204 104 Q C 1.782 177.834 176.000 0.086 0.000 0.981 104 Q CA 1.991 57.836 55.803 0.070 0.000 0.856 104 Q CB -0.764 28.015 28.738 0.067 0.000 0.902 104 Q HN 0.833 nan 8.270 nan 0.000 0.425 105 Y N -0.201 120.124 120.300 0.042 0.000 2.200 105 Y HA -0.089 4.460 4.550 -0.000 0.000 0.290 105 Y C 1.946 177.876 175.900 0.051 0.000 1.137 105 Y CA 1.366 59.499 58.100 0.055 0.000 1.163 105 Y CB -0.538 37.997 38.460 0.124 0.000 0.988 105 Y HN 0.096 nan 8.280 nan 0.000 0.518 106 A N 1.019 123.852 122.820 0.021 0.000 1.940 106 A HA -0.214 4.106 4.320 -0.001 0.000 0.219 106 A C 2.222 179.736 177.584 -0.118 0.000 1.176 106 A CA 2.032 54.031 52.037 -0.063 0.000 0.631 106 A CB -0.496 18.527 19.000 0.039 0.000 0.814 106 A HN 0.534 nan 8.150 nan 0.000 0.446 107 K N -0.491 119.863 120.400 -0.077 0.000 1.984 107 K HA -0.022 4.298 4.320 -0.001 0.000 0.209 107 K C 0.758 177.304 176.600 -0.091 0.000 1.046 107 K CA 0.845 57.096 56.287 -0.060 0.000 0.934 107 K CB -0.908 31.574 32.500 -0.030 0.000 0.717 107 K HN 0.580 nan 8.250 nan 0.000 0.438 108 L N -0.593 120.554 121.223 -0.128 0.000 2.464 108 L HA 0.180 4.519 4.340 -0.001 0.000 0.264 108 L C 0.761 177.485 176.870 -0.243 0.000 1.199 108 L CA -0.222 54.533 54.840 -0.141 0.000 0.818 108 L CB -0.020 41.958 42.059 -0.136 0.000 1.102 108 L HN 0.255 nan 8.230 nan 0.000 0.473 109 L N -0.099 121.033 121.223 -0.152 0.000 4.610 109 L HA -0.284 4.056 4.340 -0.001 0.000 0.397 109 L C 1.021 177.853 176.870 -0.064 0.000 0.806 109 L CA 2.102 56.853 54.840 -0.150 0.000 2.169 109 L CB -1.897 39.922 42.059 -0.399 0.000 1.402 109 L HN 1.156 nan 8.230 nan 0.000 0.603 110 N N -2.317 116.344 118.700 -0.065 0.000 2.516 110 N HA 0.044 4.784 4.740 -0.001 0.000 0.197 110 N C 1.326 176.835 175.510 -0.001 0.000 1.064 110 N CA 1.036 54.071 53.050 -0.025 0.000 0.866 110 N CB 0.096 38.564 38.487 -0.031 0.000 1.255 110 N HN 0.285 nan 8.380 nan 0.000 0.447 111 T N -0.621 113.933 114.554 -0.000 0.000 2.737 111 T HA -0.118 4.231 4.350 -0.001 0.000 0.265 111 T C 1.816 176.572 174.700 0.092 0.000 1.038 111 T CA 1.482 63.604 62.100 0.036 0.000 1.144 111 T CB -0.671 68.212 68.868 0.025 0.000 0.866 111 T HN 0.316 nan 8.240 nan 0.000 0.434 112 S N 0.667 116.440 115.700 0.122 0.000 2.383 112 S HA -0.146 4.324 4.470 -0.001 0.000 0.229 112 S C 2.196 176.954 174.600 0.263 0.000 1.030 112 S CA 1.155 59.530 58.200 0.291 0.000 1.002 112 S CB -0.186 63.210 63.200 0.327 0.000 0.829 112 S HN 0.395 nan 8.310 nan 0.000 0.467 113 R N 0.605 121.190 120.500 0.141 0.000 2.075 113 R HA 0.021 4.361 4.340 -0.001 0.000 0.232 113 R C 2.162 178.396 176.300 -0.110 0.000 1.126 113 R CA 1.486 57.585 56.100 -0.001 0.000 0.963 113 R CB -0.452 29.863 30.300 0.025 0.000 0.858 113 R HN 0.448 nan 8.270 nan 0.000 0.435 114 N N 1.046 119.684 118.700 -0.104 0.000 2.120 114 N HA -0.183 4.557 4.740 -0.001 0.000 0.188 114 N C 1.768 177.100 175.510 -0.296 0.000 1.024 114 N CA 1.337 54.230 53.050 -0.263 0.000 0.852 114 N CB -0.241 38.163 38.487 -0.138 0.000 1.003 114 N HN 0.349 nan 8.380 nan 0.000 0.424 115 Q N 0.430 120.204 119.800 -0.044 0.000 2.119 115 Q HA -0.134 4.205 4.340 -0.001 0.000 0.201 115 Q C 1.847 177.715 176.000 -0.221 0.000 0.972 115 Q CA 1.089 56.919 55.803 0.046 0.000 0.847 115 Q CB -0.029 28.740 28.738 0.052 0.000 0.903 115 Q HN 0.420 nan 8.270 nan 0.000 0.433 116 E N 1.051 121.053 120.200 -0.330 0.000 2.031 116 E HA -0.239 4.110 4.350 -0.001 0.000 0.193 116 E C 1.981 178.470 176.600 -0.185 0.000 0.994 116 E CA 1.612 57.825 56.400 -0.311 0.000 0.800 116 E CB -0.009 29.503 29.700 -0.313 0.000 0.752 116 E HN 0.290 nan 8.360 nan 0.000 0.447 117 R N -0.829 119.541 120.500 -0.216 0.000 2.115 117 R HA -0.155 4.184 4.340 -0.001 0.000 0.230 117 R C 1.905 178.133 176.300 -0.120 0.000 1.111 117 R CA 1.925 57.916 56.100 -0.183 0.000 0.976 117 R CB -0.710 29.459 30.300 -0.218 0.000 0.870 117 R HN 0.389 nan 8.270 nan 0.000 0.445 118 H N 0.546 119.550 119.070 -0.111 0.000 2.357 118 H HA -0.011 4.545 4.556 -0.001 0.000 0.301 118 H C 2.186 177.550 175.328 0.059 0.000 1.082 118 H CA 1.557 57.481 56.048 -0.206 0.000 1.342 118 H CB 0.054 29.479 29.762 -0.562 0.000 1.389 118 H HN 0.086 nan 8.280 nan 0.000 0.511 119 L N 0.188 121.561 121.223 0.250 0.000 2.046 119 L HA -0.206 4.133 4.340 -0.001 0.000 0.208 119 L C 2.137 179.128 176.870 0.202 0.000 1.077 119 L CA 1.421 56.429 54.840 0.280 0.000 0.747 119 L CB -0.231 41.935 42.059 0.178 0.000 0.896 119 L HN 0.319 nan 8.230 nan 0.000 0.432 120 D N -0.503 119.967 120.400 0.117 0.000 2.088 120 D HA -0.233 4.407 4.640 -0.001 0.000 0.191 120 D C 2.150 178.545 176.300 0.160 0.000 0.992 120 D CA 2.310 56.371 54.000 0.101 0.000 0.831 120 D CB 0.054 40.875 40.800 0.035 0.000 0.973 120 D HN 0.355 nan 8.370 nan 0.000 0.447 121 T N -0.791 113.860 114.554 0.162 0.000 2.720 121 T HA -0.203 4.146 4.350 -0.001 0.000 0.268 121 T C 2.230 177.012 174.700 0.137 0.000 1.037 121 T CA 0.849 63.044 62.100 0.159 0.000 1.144 121 T CB -0.730 68.253 68.868 0.190 0.000 0.864 121 T HN 0.179 nan 8.240 nan 0.000 0.444 122 L N 0.444 121.759 121.223 0.154 0.000 2.042 122 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 122 L C 2.969 179.897 176.870 0.098 0.000 1.076 122 L CA 2.333 57.191 54.840 0.031 0.000 0.749 122 L CB -0.652 41.466 42.059 0.099 0.000 0.893 122 L HN 0.560 nan 8.230 nan 0.000 0.432 123 H N -0.106 118.999 119.070 0.058 0.000 2.333 123 H HA -0.188 4.368 4.556 -0.001 0.000 0.302 123 H C 1.960 177.290 175.328 0.005 0.000 1.075 123 H CA 1.749 57.814 56.048 0.028 0.000 1.348 123 H CB -0.179 29.608 29.762 0.043 0.000 1.393 123 H HN 0.440 nan 8.280 nan 0.000 0.509 124 N N 0.182 118.942 118.700 0.101 0.000 2.021 124 N HA -0.240 4.500 4.740 -0.001 0.000 0.198 124 N C 2.152 177.626 175.510 -0.060 0.000 1.041 124 N CA 1.896 54.953 53.050 0.011 0.000 0.862 124 N CB -0.552 37.989 38.487 0.089 0.000 1.048 124 N HN 0.329 nan 8.380 nan 0.000 0.427 125 F N 1.674 121.546 119.950 -0.130 0.000 2.095 125 F HA -0.190 4.337 4.527 -0.001 0.000 0.298 125 F C 2.360 178.031 175.800 -0.215 0.000 1.104 125 F CA 1.296 59.203 58.000 -0.155 0.000 1.232 125 F CB -0.360 38.539 39.000 -0.168 0.000 0.987 125 F HN -0.128 nan 8.300 nan 0.000 0.475 126 V N -0.065 119.648 119.914 -0.335 0.000 2.358 126 V HA -0.302 3.817 4.120 -0.001 0.000 0.246 126 V C 2.297 178.099 176.094 -0.487 0.000 1.047 126 V CA 2.307 64.250 62.300 -0.595 0.000 1.035 126 V CB -1.021 30.479 31.823 -0.537 0.000 0.658 126 V HN 0.458 nan 8.190 nan 0.000 0.452 127 T N -0.122 114.177 114.554 -0.426 0.000 2.624 127 T HA -0.274 4.076 4.350 -0.001 0.000 0.268 127 T C 2.056 176.599 174.700 -0.262 0.000 1.041 127 T CA 1.919 63.818 62.100 -0.334 0.000 1.159 127 T CB -0.264 68.394 68.868 -0.350 0.000 0.863 127 T HN 0.443 nan 8.240 nan 0.000 0.434 128 R N 0.720 121.036 120.500 -0.307 0.000 2.066 128 R HA 0.087 4.427 4.340 -0.001 0.000 0.232 128 R C 2.855 178.980 176.300 -0.292 0.000 1.131 128 R CA 1.252 57.194 56.100 -0.264 0.000 0.955 128 R CB -0.518 29.633 30.300 -0.249 0.000 0.851 128 R HN 0.380 nan 8.270 nan 0.000 0.432 129 A N 0.534 123.067 122.820 -0.477 0.000 1.969 129 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 129 A C 2.157 179.703 177.584 -0.063 0.000 1.169 129 A CA 1.724 53.579 52.037 -0.305 0.000 0.635 129 A CB -0.672 18.088 19.000 -0.401 0.000 0.810 129 A HN 0.248 nan 8.150 nan 0.000 0.445 130 T N 0.813 115.337 114.554 -0.051 0.000 2.708 130 T HA -0.142 4.207 4.350 -0.001 0.000 0.266 130 T C 1.877 176.592 174.700 0.026 0.000 1.037 130 T CA 1.576 63.708 62.100 0.053 0.000 1.146 130 T CB -0.388 68.497 68.868 0.029 0.000 0.865 130 T HN 0.501 nan 8.240 nan 0.000 0.435 131 N N 0.847 119.535 118.700 -0.019 0.000 2.120 131 N HA -0.074 4.665 4.740 -0.001 0.000 0.188 131 N C 1.973 177.518 175.510 0.059 0.000 1.024 131 N CA 0.883 53.941 53.050 0.013 0.000 0.852 131 N CB -0.307 38.165 38.487 -0.025 0.000 1.003 131 N HN 0.358 nan 8.380 nan 0.000 0.424 132 E N 1.224 121.430 120.200 0.010 0.000 2.038 132 E HA -0.117 4.233 4.350 -0.001 0.000 0.195 132 E C 2.318 179.008 176.600 0.149 0.000 1.000 132 E CA 0.531 56.957 56.400 0.044 0.000 0.803 132 E CB -0.680 28.990 29.700 -0.050 0.000 0.750 132 E HN 0.356 nan 8.360 nan 0.000 0.448 133 L N 0.432 121.714 121.223 0.099 0.000 2.079 133 L HA -0.201 4.138 4.340 -0.001 0.000 0.210 133 L C 2.536 179.477 176.870 0.118 0.000 1.081 133 L CA 0.835 55.740 54.840 0.109 0.000 0.752 133 L CB -0.368 41.728 42.059 0.062 0.000 0.896 133 L HN 0.109 nan 8.230 nan 0.000 0.433 134 I N -1.750 118.889 120.570 0.114 0.000 2.142 134 I HA -0.328 3.842 4.170 -0.001 0.000 0.240 134 I C 2.348 178.542 176.117 0.128 0.000 1.078 134 I CA 1.655 63.014 61.300 0.098 0.000 1.343 134 I CB -0.379 37.671 38.000 0.083 0.000 1.046 134 I HN 0.351 nan 8.210 nan 0.000 0.405 135 W N 1.154 122.464 121.300 0.016 0.000 2.317 135 W HA -0.280 4.379 4.660 -0.001 0.000 0.318 135 W C 2.336 178.887 176.519 0.053 0.000 1.227 135 W CA 1.475 58.836 57.345 0.027 0.000 1.269 135 W CB -0.274 29.197 29.460 0.019 0.000 1.155 135 W HN -0.024 nan 8.180 nan 0.000 0.484 136 L N 0.920 122.365 121.223 0.371 0.000 1.990 136 L HA -0.322 4.017 4.340 -0.001 0.000 0.213 136 L C 2.295 179.187 176.870 0.037 0.000 1.072 136 L CA 2.436 57.434 54.840 0.263 0.000 0.755 136 L CB -2.115 40.139 42.059 0.326 0.000 0.889 136 L HN 0.307 nan 8.230 nan 0.000 0.432 137 N N 0.050 118.771 118.700 0.035 0.000 2.104 137 N HA -0.227 4.513 4.740 -0.001 0.000 0.190 137 N C 1.630 177.091 175.510 -0.082 0.000 1.024 137 N CA 1.506 54.546 53.050 -0.016 0.000 0.853 137 N CB 0.167 38.652 38.487 -0.003 0.000 1.008 137 N HN 0.619 nan 8.380 nan 0.000 0.424 138 E N -0.077 120.045 120.200 -0.130 0.000 2.285 138 E HA -0.104 4.246 4.350 -0.001 0.000 0.194 138 E C 1.430 177.872 176.600 -0.263 0.000 0.997 138 E CA 0.475 56.771 56.400 -0.173 0.000 0.845 138 E CB 0.047 29.655 29.700 -0.154 0.000 0.782 138 E HN 0.078 nan 8.360 nan 0.000 0.491 139 K N 1.362 121.526 120.400 -0.392 0.000 2.211 139 K HA -0.121 4.199 4.320 -0.001 0.000 0.203 139 K C 1.781 178.263 176.600 -0.197 0.000 1.050 139 K CA 1.136 57.180 56.287 -0.405 0.000 0.945 139 K CB -0.196 31.933 32.500 -0.618 0.000 0.732 139 K HN 0.290 nan 8.250 nan 0.000 0.451 140 E N 1.192 121.312 120.200 -0.134 0.000 2.108 140 E HA -0.304 4.045 4.350 -0.001 0.000 0.203 140 E C 1.970 178.514 176.600 -0.092 0.000 1.022 140 E CA 2.670 59.016 56.400 -0.090 0.000 0.823 140 E CB -0.036 29.617 29.700 -0.078 0.000 0.744 140 E HN 0.414 nan 8.360 nan 0.000 0.456 141 E N -0.873 119.264 120.200 -0.105 0.000 2.208 141 E HA -0.301 4.049 4.350 -0.001 0.000 0.202 141 E C 1.868 178.422 176.600 -0.076 0.000 1.014 141 E CA 2.638 58.985 56.400 -0.089 0.000 0.819 141 E CB -0.987 28.652 29.700 -0.101 0.000 0.735 141 E HN 0.577 nan 8.360 nan 0.000 0.469 142 S N -2.023 113.626 115.700 -0.085 0.000 3.984 142 S HA 0.413 4.883 4.470 -0.001 0.000 0.221 142 S C 2.250 176.812 174.600 -0.064 0.000 1.149 142 S CA 1.616 59.764 58.200 -0.088 0.000 0.950 142 S CB -0.419 62.696 63.200 -0.142 0.000 1.216 142 S HN 0.907 nan 8.310 nan 0.000 0.547 143 E N 0.725 120.886 120.200 -0.066 0.000 2.110 143 E HA 0.060 4.409 4.350 -0.001 0.000 0.225 143 E C 1.475 178.052 176.600 -0.039 0.000 1.063 143 E CA 2.328 58.703 56.400 -0.041 0.000 0.906 143 E CB -1.833 27.844 29.700 -0.038 0.000 0.795 143 E HN 1.776 nan 8.360 nan 0.000 0.479 144 V N -0.621 119.264 119.914 -0.049 0.000 2.339 144 V HA 0.737 4.857 4.120 -0.001 0.000 0.261 144 V C 0.347 176.415 176.094 -0.043 0.000 1.058 144 V CA 0.518 62.792 62.300 -0.044 0.000 0.897 144 V CB -0.365 31.428 31.823 -0.050 0.000 1.052 144 V HN 1.469 nan 8.190 nan 0.000 0.480 162 H N -2.204 116.882 119.070 0.026 0.000 2.010 162 H HA 0.727 5.283 4.556 -0.001 0.000 0.175 162 H C 2.661 178.003 175.328 0.024 0.000 0.966 162 H CA 3.275 59.336 56.048 0.021 0.000 1.080 162 H CB -0.061 29.711 29.762 0.016 0.000 1.072 162 H HN 2.340 nan 8.280 nan 0.000 0.373 163 A N -0.652 122.183 122.820 0.026 0.000 1.470 163 A HA -0.239 4.080 4.320 -0.001 0.000 0.224 163 A C 1.933 179.537 177.584 0.033 0.000 0.453 163 A CA 4.285 56.338 52.037 0.028 0.000 1.102 163 A CB -2.306 16.708 19.000 0.023 0.000 1.462 163 A HN 1.867 nan 8.150 nan 0.000 0.719 164 E N -1.625 118.597 120.200 0.038 0.000 2.340 164 E HA 0.587 4.937 4.350 -0.001 0.000 0.198 164 E C 2.836 179.476 176.600 0.066 0.000 0.961 164 E CA 1.794 58.222 56.400 0.047 0.000 0.905 164 E CB -1.191 28.535 29.700 0.043 0.000 0.884 164 E HN 2.270 nan 8.360 nan 0.000 0.491 165 L N 0.238 121.500 121.223 0.064 0.000 1.955 165 L HA 0.172 4.511 4.340 -0.001 0.000 0.213 165 L C 3.330 180.261 176.870 0.101 0.000 1.072 165 L CA 4.385 59.276 54.840 0.084 0.000 0.755 165 L CB -1.978 40.117 42.059 0.060 0.000 0.888 165 L HN 0.772 nan 8.230 nan 0.000 0.432 166 M N 0.073 119.717 119.600 0.075 0.000 2.346 166 M HA -0.010 4.469 4.480 -0.001 0.000 0.263 166 M C 2.676 179.026 176.300 0.084 0.000 1.064 166 M CA 3.592 58.936 55.300 0.075 0.000 1.083 166 M CB -2.376 30.252 32.600 0.047 0.000 1.399 166 M HN 0.977 nan 8.290 nan 0.000 0.435 167 R N 0.444 120.989 120.500 0.075 0.000 2.066 167 R HA 0.099 4.439 4.340 -0.001 0.000 0.232 167 R C 2.301 178.655 176.300 0.090 0.000 1.131 167 R CA 2.836 58.978 56.100 0.070 0.000 0.955 167 R CB -1.983 28.349 30.300 0.054 0.000 0.851 167 R HN 0.932 nan 8.270 nan 0.000 0.432 168 E N 0.402 120.672 120.200 0.117 0.000 2.058 168 E HA 0.058 4.408 4.350 -0.001 0.000 0.194 168 E C 2.720 179.427 176.600 0.180 0.000 0.997 168 E CA 2.452 58.943 56.400 0.153 0.000 0.801 168 E CB -1.385 28.451 29.700 0.226 0.000 0.746 168 E HN 1.066 nan 8.360 nan 0.000 0.450 169 L N 0.656 122.025 121.223 0.243 0.000 2.042 169 L HA 0.099 4.439 4.340 -0.001 0.000 0.210 169 L C 2.864 179.907 176.870 0.288 0.000 1.076 169 L CA 3.616 58.661 54.840 0.342 0.000 0.749 169 L CB -2.169 40.063 42.059 0.289 0.000 0.893 169 L HN 0.755 nan 8.230 nan 0.000 0.432 170 E N -0.474 119.831 120.200 0.176 0.000 2.118 170 E HA -0.198 4.152 4.350 -0.001 0.000 0.195 170 E C 2.258 178.892 176.600 0.056 0.000 0.992 170 E CA 2.993 59.467 56.400 0.124 0.000 0.804 170 E CB -1.208 28.541 29.700 0.082 0.000 0.741 170 E HN 1.102 nan 8.360 nan 0.000 0.458 171 Q N -0.292 119.520 119.800 0.020 0.000 2.046 171 Q HA -0.001 4.338 4.340 -0.001 0.000 0.200 171 Q C 2.672 178.584 176.000 -0.147 0.000 0.975 171 Q CA 3.040 58.811 55.803 -0.053 0.000 0.836 171 Q CB -1.290 27.417 28.738 -0.051 0.000 0.896 171 Q HN 0.888 nan 8.270 nan 0.000 0.428 172 K N 0.404 120.681 120.400 -0.204 0.000 2.063 172 K HA -0.055 4.265 4.320 -0.001 0.000 0.208 172 K C 2.355 178.661 176.600 -0.490 0.000 1.048 172 K CA 2.474 58.496 56.287 -0.442 0.000 0.928 172 K CB -1.644 30.461 32.500 -0.657 0.000 0.713 172 K HN 0.933 nan 8.250 nan 0.000 0.442 173 E N 0.170 120.154 120.200 -0.361 0.000 2.065 173 E HA -0.260 4.090 4.350 -0.001 0.000 0.201 173 E C 2.363 178.792 176.600 -0.285 0.000 1.016 173 E CA 2.905 59.079 56.400 -0.377 0.000 0.818 173 E CB -1.614 28.127 29.700 0.069 0.000 0.749 173 E HN 0.908 nan 8.360 nan 0.000 0.453 174 E N 0.156 120.253 120.200 -0.171 0.000 2.097 174 E HA -0.197 4.153 4.350 -0.001 0.000 0.196 174 E C 2.354 178.848 176.600 -0.176 0.000 1.000 174 E CA 2.506 58.826 56.400 -0.134 0.000 0.804 174 E CB -0.955 28.689 29.700 -0.094 0.000 0.740 174 E HN 0.769 nan 8.360 nan 0.000 0.454 175 S N -0.550 115.007 115.700 -0.238 0.000 2.388 175 S HA 0.004 4.474 4.470 -0.001 0.000 0.223 175 S C 2.151 176.588 174.600 -0.271 0.000 1.034 175 S CA 0.746 58.804 58.200 -0.236 0.000 0.963 175 S CB -0.219 62.821 63.200 -0.267 0.000 0.827 175 S HN 0.485 nan 8.310 nan 0.000 0.481 176 I N 2.257 122.590 120.570 -0.394 0.000 2.194 176 I HA -0.174 3.995 4.170 -0.001 0.000 0.246 176 I C 2.397 178.341 176.117 -0.288 0.000 1.093 176 I CA 1.575 62.623 61.300 -0.421 0.000 1.355 176 I CB -0.827 36.703 38.000 -0.784 0.000 1.046 176 I HN 0.469 nan 8.210 nan 0.000 0.413 177 K N 1.075 121.318 120.400 -0.261 0.000 2.665 177 K HA 0.009 4.329 4.320 -0.001 0.000 0.196 177 K C 1.158 177.700 176.600 -0.097 0.000 1.021 177 K CA 0.794 56.984 56.287 -0.162 0.000 1.066 177 K CB 0.159 32.586 32.500 -0.121 0.000 0.849 177 K HN 0.336 nan 8.250 nan 0.000 0.500 178 A N -0.871 121.891 122.820 -0.098 0.000 1.786 178 A HA 0.089 4.408 4.320 -0.001 0.000 0.208 178 A C 1.656 179.226 177.584 -0.023 0.000 1.787 178 A CA 0.123 52.121 52.037 -0.065 0.000 1.125 178 A CB -0.035 18.910 19.000 -0.092 0.000 1.082 178 A HN 0.052 nan 8.150 nan 0.000 0.534 179 V N 1.558 121.452 119.914 -0.034 0.000 2.313 179 V HA -0.392 3.727 4.120 -0.001 0.000 0.253 179 V C 2.767 178.948 176.094 0.145 0.000 1.070 179 V CA 2.848 65.177 62.300 0.048 0.000 1.057 179 V CB -0.984 30.810 31.823 -0.048 0.000 0.653 179 V HN 0.770 nan 8.190 nan 0.000 0.450 180 Q N 1.147 120.977 119.800 0.051 0.000 2.061 180 Q HA -0.214 4.126 4.340 -0.001 0.000 0.204 180 Q C 2.142 178.164 176.000 0.036 0.000 0.984 180 Q CA 2.991 58.828 55.803 0.057 0.000 0.846 180 Q CB -0.614 28.129 28.738 0.008 0.000 0.902 180 Q HN 0.701 nan 8.270 nan 0.000 0.421 181 E N 0.586 120.792 120.200 0.012 0.000 2.153 181 E HA -0.106 4.243 4.350 -0.001 0.000 0.194 181 E C 1.897 178.492 176.600 -0.009 0.000 0.988 181 E CA 1.333 57.730 56.400 -0.005 0.000 0.811 181 E CB -0.831 28.861 29.700 -0.013 0.000 0.746 181 E HN 0.611 nan 8.360 nan 0.000 0.466 182 I N 0.383 120.967 120.570 0.023 0.000 2.142 182 I HA -0.219 3.951 4.170 -0.001 0.000 0.240 182 I C 3.078 179.121 176.117 -0.122 0.000 1.078 182 I CA 1.284 62.590 61.300 0.010 0.000 1.343 182 I CB -0.307 37.775 38.000 0.137 0.000 1.046 182 I HN 0.409 nan 8.210 nan 0.000 0.405 183 A N 0.084 122.804 122.820 -0.167 0.000 1.902 183 A HA -0.265 4.055 4.320 -0.001 0.000 0.217 183 A C 2.219 179.657 177.584 -0.244 0.000 1.181 183 A CA 1.832 53.604 52.037 -0.442 0.000 0.623 183 A CB -0.701 18.096 19.000 -0.338 0.000 0.818 183 A HN 0.440 nan 8.150 nan 0.000 0.443 184 E N -1.063 119.064 120.200 -0.121 0.000 2.086 184 E HA -0.332 4.017 4.350 -0.001 0.000 0.200 184 E C 2.272 178.818 176.600 -0.091 0.000 1.012 184 E CA 1.856 58.205 56.400 -0.084 0.000 0.812 184 E CB -0.100 29.572 29.700 -0.046 0.000 0.743 184 E HN 0.659 nan 8.360 nan 0.000 0.453 185 Q N 0.225 119.972 119.800 -0.087 0.000 2.016 185 Q HA -0.148 4.192 4.340 -0.001 0.000 0.200 185 Q C 2.012 177.962 176.000 -0.082 0.000 0.978 185 Q CA 1.292 57.054 55.803 -0.069 0.000 0.833 185 Q CB -0.419 28.289 28.738 -0.050 0.000 0.895 185 Q HN 0.224 nan 8.270 nan 0.000 0.427 186 L N -0.089 121.059 121.223 -0.125 0.000 2.127 186 L HA -0.151 4.189 4.340 -0.001 0.000 0.211 186 L C 2.051 178.847 176.870 -0.123 0.000 1.089 186 L CA 1.253 56.020 54.840 -0.122 0.000 0.757 186 L CB -1.001 40.907 42.059 -0.251 0.000 0.899 186 L HN 0.302 nan 8.230 nan 0.000 0.434 187 L N -1.585 119.545 121.223 -0.156 0.000 2.023 187 L HA -0.117 4.223 4.340 -0.001 0.000 0.205 187 L C 2.425 179.244 176.870 -0.085 0.000 1.073 187 L CA 1.329 56.093 54.840 -0.126 0.000 0.745 187 L CB -1.064 40.918 42.059 -0.128 0.000 0.900 187 L HN 0.136 nan 8.230 nan 0.000 0.435 188 L N -0.430 120.750 121.223 -0.072 0.000 2.064 188 L HA -0.301 4.039 4.340 -0.001 0.000 0.216 188 L C 2.253 179.094 176.870 -0.049 0.000 1.077 188 L CA 1.496 56.304 54.840 -0.053 0.000 0.766 188 L CB -0.315 41.718 42.059 -0.044 0.000 0.890 188 L HN 0.360 nan 8.230 nan 0.000 0.435 189 E N -0.714 119.456 120.200 -0.050 0.000 2.482 189 E HA -0.129 4.220 4.350 -0.001 0.000 0.196 189 E C 0.157 176.719 176.600 -0.063 0.000 1.047 189 E CA 0.150 56.524 56.400 -0.043 0.000 0.869 189 E CB -0.011 29.674 29.700 -0.026 0.000 0.836 189 E HN 0.436 nan 8.360 nan 0.000 0.520 190 N N 0.864 119.518 118.700 -0.077 0.000 2.726 190 N HA -0.227 4.512 4.740 -0.001 0.000 0.253 190 N C -0.735 174.672 175.510 -0.171 0.000 1.059 190 N CA 0.135 53.124 53.050 -0.102 0.000 0.701 190 N CB -1.243 37.191 38.487 -0.087 0.000 0.899 190 N HN 0.362 nan 8.380 nan 0.000 0.548 191 H N 0.616 119.507 119.070 -0.299 0.000 2.928 191 H HA 0.086 4.641 4.556 -0.001 0.000 0.338 191 H C -1.077 173.925 175.328 -0.543 0.000 1.047 191 H CA -0.902 54.854 56.048 -0.487 0.000 1.435 191 H CB 0.989 30.497 29.762 -0.423 0.000 1.428 191 H HN 0.152 nan 8.280 nan 0.000 0.590 192 P HA -0.147 nan 4.420 nan 0.000 0.219 192 P C 0.186 177.160 177.300 -0.545 0.000 1.146 192 P CA 1.402 64.133 63.100 -0.615 0.000 0.808 192 P CB 0.180 31.347 31.700 -0.889 0.000 0.779 193 A N 0.791 123.358 122.820 -0.422 0.000 2.640 193 A HA 0.090 4.410 4.320 -0.001 0.000 0.282 193 A C 2.086 179.544 177.584 -0.211 0.000 1.357 193 A CA -0.473 51.363 52.037 -0.336 0.000 0.946 193 A CB -0.969 17.828 19.000 -0.338 0.000 1.065 193 A HN 0.125 nan 8.150 nan 0.000 0.541 194 R N -0.177 120.221 120.500 -0.170 0.000 2.119 194 R HA -0.189 4.150 4.340 -0.001 0.000 0.246 194 R C 1.202 177.447 176.300 -0.091 0.000 1.146 194 R CA 1.857 57.871 56.100 -0.143 0.000 0.962 194 R CB -0.966 29.270 30.300 -0.107 0.000 0.863 194 R HN 0.497 nan 8.270 nan 0.000 0.442 195 L N 1.417 122.615 121.223 -0.041 0.000 1.970 195 L HA -0.180 4.160 4.340 -0.001 0.000 0.212 195 L C 3.112 180.009 176.870 0.045 0.000 1.071 195 L CA 2.338 57.184 54.840 0.010 0.000 0.751 195 L CB -1.011 41.071 42.059 0.037 0.000 0.889 195 L HN 0.486 nan 8.230 nan 0.000 0.432 196 T N -1.421 113.170 114.554 0.062 0.000 2.915 196 T HA -0.119 4.231 4.350 -0.001 0.000 0.269 196 T C 1.737 176.554 174.700 0.195 0.000 1.071 196 T CA 0.941 63.134 62.100 0.155 0.000 1.132 196 T CB -0.300 68.673 68.868 0.175 0.000 0.878 196 T HN 0.204 nan 8.240 nan 0.000 0.479 197 I N 1.053 121.635 120.570 0.020 0.000 2.163 197 I HA -0.052 4.118 4.170 -0.001 0.000 0.240 197 I C 2.787 178.947 176.117 0.071 0.000 1.081 197 I CA 1.701 62.975 61.300 -0.043 0.000 1.353 197 I CB -0.422 37.314 38.000 -0.440 0.000 1.054 197 I HN 0.298 nan 8.210 nan 0.000 0.407 198 E N 1.488 121.687 120.200 -0.002 0.000 2.171 198 E HA -0.251 4.099 4.350 -0.001 0.000 0.197 198 E C 1.988 178.656 176.600 0.112 0.000 0.997 198 E CA 1.725 58.146 56.400 0.035 0.000 0.810 198 E CB -0.151 29.551 29.700 0.003 0.000 0.738 198 E HN 0.454 nan 8.360 nan 0.000 0.467 199 A N -0.446 122.465 122.820 0.153 0.000 1.855 199 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 199 A C 2.132 179.781 177.584 0.110 0.000 1.191 199 A CA 1.581 53.690 52.037 0.120 0.000 0.613 199 A CB -1.124 17.950 19.000 0.122 0.000 0.829 199 A HN 0.460 nan 8.150 nan 0.000 0.442 200 Y N -0.459 119.925 120.300 0.139 0.000 2.165 200 Y HA -0.228 4.322 4.550 -0.001 0.000 0.286 200 Y C 2.698 178.691 175.900 0.156 0.000 1.155 200 Y CA 2.000 60.179 58.100 0.133 0.000 1.164 200 Y CB -0.206 38.331 38.460 0.128 0.000 0.978 200 Y HN 0.257 nan 8.280 nan 0.000 0.513 201 R N 0.432 121.173 120.500 0.402 0.000 2.080 201 R HA -0.239 4.101 4.340 -0.001 0.000 0.236 201 R C 2.355 178.749 176.300 0.156 0.000 1.137 201 R CA 1.604 57.883 56.100 0.298 0.000 0.943 201 R CB -0.591 29.841 30.300 0.220 0.000 0.846 201 R HN 0.353 nan 8.270 nan 0.000 0.431 202 A N 0.547 123.435 122.820 0.114 0.000 1.930 202 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 202 A C 2.348 179.976 177.584 0.073 0.000 1.175 202 A CA 1.616 53.700 52.037 0.079 0.000 0.627 202 A CB -0.657 18.377 19.000 0.058 0.000 0.815 202 A HN 0.564 nan 8.150 nan 0.000 0.443 203 A N -0.396 122.450 122.820 0.042 0.000 1.883 203 A HA -0.182 4.138 4.320 -0.001 0.000 0.217 203 A C 2.299 179.924 177.584 0.069 0.000 1.186 203 A CA 2.009 54.056 52.037 0.016 0.000 0.624 203 A CB -0.577 18.363 19.000 -0.099 0.000 0.822 203 A HN 0.634 nan 8.150 nan 0.000 0.444 204 M N -1.078 118.569 119.600 0.078 0.000 2.067 204 M HA -0.208 4.271 4.480 -0.001 0.000 0.260 204 M C 2.229 178.630 176.300 0.168 0.000 1.069 204 M CA 1.910 57.275 55.300 0.107 0.000 1.117 204 M CB -0.341 32.302 32.600 0.071 0.000 1.334 204 M HN 0.380 nan 8.290 nan 0.000 0.407 205 Q N -0.350 119.541 119.800 0.151 0.000 2.181 205 Q HA -0.148 4.191 4.340 -0.001 0.000 0.205 205 Q C 1.937 178.058 176.000 0.202 0.000 0.980 205 Q CA 2.197 58.117 55.803 0.195 0.000 0.862 205 Q CB -0.742 28.077 28.738 0.136 0.000 0.905 205 Q HN 0.607 nan 8.270 nan 0.000 0.429 206 T N 0.997 115.647 114.554 0.159 0.000 2.708 206 T HA -0.188 4.161 4.350 -0.001 0.000 0.266 206 T C 1.864 176.718 174.700 0.257 0.000 1.037 206 T CA 1.632 63.828 62.100 0.160 0.000 1.146 206 T CB -0.120 68.852 68.868 0.173 0.000 0.865 206 T HN 0.195 nan 8.240 nan 0.000 0.435 207 Q N 0.223 120.191 119.800 0.280 0.000 2.046 207 Q HA -0.052 4.288 4.340 -0.001 0.000 0.200 207 Q C 1.946 178.161 176.000 0.359 0.000 0.975 207 Q CA 1.500 57.492 55.803 0.316 0.000 0.836 207 Q CB -0.515 28.362 28.738 0.232 0.000 0.896 207 Q HN 0.720 nan 8.270 nan 0.000 0.428 208 W N 0.101 121.484 121.300 0.139 0.000 2.298 208 W HA -0.313 4.346 4.660 -0.001 0.000 0.328 208 W C 2.253 178.828 176.519 0.093 0.000 1.259 208 W CA 1.884 59.301 57.345 0.121 0.000 1.251 208 W CB -0.808 28.700 29.460 0.079 0.000 1.161 208 W HN 0.322 nan 8.180 nan 0.000 0.466 209 S N -0.248 115.446 115.700 -0.010 0.000 2.392 209 S HA -0.298 4.172 4.470 -0.001 0.000 0.232 209 S C 1.489 175.930 174.600 -0.265 0.000 1.041 209 S CA 2.169 60.210 58.200 -0.265 0.000 1.026 209 S CB -1.007 62.065 63.200 -0.214 0.000 0.845 209 S HN 0.495 nan 8.310 nan 0.000 0.465 210 W N 0.346 121.595 121.300 -0.085 0.000 2.408 210 W HA 0.103 4.762 4.660 -0.001 0.000 0.311 210 W C 2.151 178.605 176.519 -0.108 0.000 1.190 210 W CA -0.093 57.207 57.345 -0.075 0.000 1.321 210 W CB -0.426 29.017 29.460 -0.028 0.000 1.143 210 W HN 0.257 nan 8.180 nan 0.000 0.501 211 I N 0.037 120.703 120.570 0.159 0.000 2.145 211 I HA -0.321 3.849 4.170 -0.001 0.000 0.244 211 I C 2.249 178.310 176.117 -0.093 0.000 1.075 211 I CA 1.354 62.684 61.300 0.051 0.000 1.332 211 I CB -1.528 36.547 38.000 0.125 0.000 1.033 211 I HN -0.063 nan 8.210 nan 0.000 0.410 212 L N -0.168 120.857 121.223 -0.329 0.000 2.043 212 L HA -0.256 4.083 4.340 -0.001 0.000 0.212 212 L C 2.490 179.252 176.870 -0.181 0.000 1.075 212 L CA 1.775 56.387 54.840 -0.380 0.000 0.752 212 L CB -1.118 40.574 42.059 -0.610 0.000 0.891 212 L HN 0.408 nan 8.230 nan 0.000 0.432 213 Q N -1.306 118.422 119.800 -0.120 0.000 2.297 213 Q HA -0.120 4.220 4.340 -0.001 0.000 0.204 213 Q C 2.254 178.273 176.000 0.031 0.000 0.962 213 Q CA 0.506 56.282 55.803 -0.045 0.000 0.879 213 Q CB 0.134 28.848 28.738 -0.040 0.000 0.947 213 Q HN 0.496 nan 8.270 nan 0.000 0.462 214 L N -0.501 120.751 121.223 0.047 0.000 1.976 214 L HA -0.251 4.088 4.340 -0.001 0.000 0.209 214 L C 2.536 179.409 176.870 0.005 0.000 1.071 214 L CA 1.358 56.220 54.840 0.037 0.000 0.746 214 L CB -0.609 41.466 42.059 0.028 0.000 0.890 214 L HN 0.456 nan 8.230 nan 0.000 0.432 215 C N -1.538 117.754 119.300 -0.013 0.000 2.448 215 C HA 0.103 4.563 4.460 -0.001 0.000 0.280 215 C C 0.914 175.892 174.990 -0.020 0.000 1.398 215 C CA -0.529 58.480 59.018 -0.014 0.000 1.774 215 C CB -0.857 26.876 27.740 -0.012 0.000 1.888 215 C HN 0.600 nan 8.230 nan 0.000 0.519 216 Q N 0.000 119.778 119.800 -0.036 0.000 2.315 216 Q HA 0.000 4.340 4.340 -0.001 0.000 0.214 216 Q CA 0.000 55.779 55.803 -0.040 0.000 1.022 216 Q CB 0.000 28.725 28.738 -0.021 0.000 1.108 216 Q HN 0.000 nan 8.270 nan 0.000 0.481