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 2oa8_1_A DATA FIRST_RESID 5 DATA SEQUENCE TLPHGHXQTL IFLDLEATGL PSSRPEVTEL CLLAVHRRAL ENTXXXQGHP DATA SEQUENCE PPVPRPPRVV DKLSLCIAPG KACSPGASEI TGLSKAELEV QGRQRFDDNL DATA SEQUENCE AILLRAFLQR QPQPCCLVAH NGDRYDFPLL QTELARLSTP SPLDGTFCVD DATA SEQUENCE SIAALKALEQ ASXXXXXXXX KSYSLGSIYT RLYWQAPTDS HTAEGDVLTL DATA SEQUENCE LSICQWKPQA LLQWVDEHAR PFSTVKPXYG T 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 5 T HA 0.000 nan 4.350 nan 0.000 0.228 5 T C 0.000 174.565 174.700 -0.225 0.000 1.109 5 T CA 0.000 62.003 62.100 -0.162 0.000 1.349 5 T CB 0.000 68.778 68.868 -0.150 0.000 0.612 6 L N 5.131 126.211 121.223 -0.237 0.000 2.297 6 L HA 0.340 5.334 4.340 1.090 0.000 0.277 6 L C -0.940 175.737 176.870 -0.322 0.000 1.040 6 L CA -1.751 52.911 54.840 -0.297 0.000 0.867 6 L CB 1.531 43.386 42.059 -0.339 0.000 1.244 6 L HN 0.665 nan 8.230 nan 0.000 0.433 7 P HA -0.138 nan 4.420 nan 0.000 0.219 7 P C 0.588 177.412 177.300 -0.794 0.000 1.146 7 P CA 1.357 64.110 63.100 -0.579 0.000 0.808 7 P CB 0.343 31.657 31.700 -0.644 0.000 0.779 8 H N -1.617 117.259 119.070 -0.324 0.000 2.865 8 H HA 0.404 5.613 4.556 1.089 0.000 0.247 8 H C 1.124 176.233 175.328 -0.365 0.000 1.181 8 H CA 0.352 56.164 56.048 -0.393 0.000 0.975 8 H CB 0.700 29.998 29.762 -0.774 0.000 1.899 8 H HN 0.207 nan 8.280 nan 0.000 0.651 9 G N 0.879 109.538 108.800 -0.234 0.000 2.728 9 G HA2 -0.214 4.400 3.960 1.090 0.000 0.294 9 G HA3 -0.214 4.400 3.960 1.090 0.000 0.294 9 G C -0.393 174.341 174.900 -0.276 0.000 1.342 9 G CA -0.746 44.222 45.100 -0.219 0.000 0.866 9 G HN 0.404 nan 8.290 nan 0.000 0.534 13 T N -1.256 113.206 114.554 -0.153 0.000 2.923 13 T HA 0.712 5.716 4.350 1.090 0.000 0.311 13 T C -1.297 173.362 174.700 -0.068 0.000 1.183 13 T CA -0.625 61.402 62.100 -0.122 0.000 1.020 13 T CB 1.613 70.439 68.868 -0.071 0.000 1.165 13 T HN -0.089 nan 8.240 nan 0.000 0.482 14 L N 2.987 124.163 121.223 -0.078 0.000 2.307 14 L HA 0.613 5.607 4.340 1.090 0.000 0.284 14 L C -0.201 176.526 176.870 -0.239 0.000 1.023 14 L CA -0.776 53.944 54.840 -0.200 0.000 0.810 14 L CB 1.493 43.368 42.059 -0.307 0.000 1.231 14 L HN 0.691 nan 8.230 nan 0.000 0.423 15 I N 3.932 124.359 120.570 -0.238 0.000 2.371 15 I HA 0.264 5.087 4.170 1.090 0.000 0.282 15 I C -0.641 175.371 176.117 -0.175 0.000 1.031 15 I CA -0.528 60.722 61.300 -0.083 0.000 1.180 15 I CB 0.522 38.556 38.000 0.057 0.000 1.336 15 I HN 0.325 nan 8.210 nan 0.000 0.467 16 F N 6.452 126.501 119.950 0.165 0.000 2.484 16 F HA 0.321 5.502 4.527 1.090 0.000 0.360 16 F C 0.259 176.144 175.800 0.142 0.000 1.101 16 F CA -0.068 58.028 58.000 0.160 0.000 1.251 16 F CB 0.583 39.665 39.000 0.136 0.000 1.132 16 F HN 0.311 nan 8.300 nan 0.000 0.570 17 L N 3.078 124.482 121.223 0.302 0.000 2.422 17 L HA 0.601 5.595 4.340 1.090 0.000 0.264 17 L C -1.906 175.076 176.870 0.187 0.000 0.984 17 L CA -0.464 54.505 54.840 0.215 0.000 0.819 17 L CB 2.195 44.392 42.059 0.230 0.000 1.330 17 L HN 0.747 nan 8.230 nan 0.000 0.410 18 D N 3.323 123.808 120.400 0.141 0.000 2.947 18 D HA 0.542 5.835 4.640 1.090 0.000 0.224 18 D C -1.685 174.689 176.300 0.123 0.000 1.230 18 D CA -0.311 53.762 54.000 0.122 0.000 0.871 18 D CB 1.956 42.807 40.800 0.086 0.000 1.671 18 D HN 0.490 nan 8.370 nan 0.000 0.507 19 L N 2.387 123.705 121.223 0.158 0.000 2.346 19 L HA 0.589 5.583 4.340 1.090 0.000 0.274 19 L C -0.046 176.938 176.870 0.191 0.000 1.007 19 L CA -0.995 53.950 54.840 0.175 0.000 0.818 19 L CB 1.765 43.940 42.059 0.193 0.000 1.284 19 L HN 0.363 nan 8.230 nan 0.000 0.424 20 E N 1.600 121.895 120.200 0.158 0.000 2.212 20 E HA 0.840 5.844 4.350 1.090 0.000 0.270 20 E C -0.716 175.987 176.600 0.173 0.000 0.956 20 E CA -0.471 56.026 56.400 0.160 0.000 0.825 20 E CB 2.457 32.228 29.700 0.118 0.000 1.167 20 E HN 0.686 nan 8.360 nan 0.000 0.400 21 A N -0.078 122.850 122.820 0.180 0.000 2.533 21 A HA 0.484 5.458 4.320 1.090 0.000 0.293 21 A C 0.635 178.296 177.584 0.130 0.000 1.228 21 A CA 0.068 52.208 52.037 0.171 0.000 0.689 21 A CB 0.543 19.686 19.000 0.238 0.000 1.303 21 A HN 0.556 nan 8.150 nan 0.000 0.444 22 T N -2.620 112.001 114.554 0.112 0.000 3.085 22 T HA 0.466 5.470 4.350 1.090 0.000 0.263 22 T C 0.915 175.658 174.700 0.072 0.000 1.127 22 T CA 1.350 63.496 62.100 0.077 0.000 1.103 22 T CB -0.278 68.625 68.868 0.058 0.000 0.921 22 T HN 2.307 nan 8.240 nan 0.000 0.510 23 G N 0.031 108.897 108.800 0.109 0.000 2.317 23 G HA2 0.446 5.060 3.960 1.090 0.000 0.293 23 G HA3 0.446 5.060 3.960 1.090 0.000 0.293 23 G C -1.729 173.273 174.900 0.169 0.000 1.287 23 G CA -1.104 44.053 45.100 0.096 0.000 0.850 23 G HN 0.305 nan 8.290 nan 0.000 0.515 24 L N 0.770 122.070 121.223 0.128 0.000 2.439 24 L HA 0.348 5.342 4.340 1.090 0.000 0.259 24 L C -1.187 175.796 176.870 0.188 0.000 1.129 24 L CA -1.802 53.147 54.840 0.183 0.000 0.803 24 L CB 1.768 43.876 42.059 0.082 0.000 1.161 24 L HN 0.338 nan 8.230 nan 0.000 0.462 25 P HA -0.234 nan 4.420 nan 0.000 0.217 25 P C 1.369 178.699 177.300 0.049 0.000 1.158 25 P CA 1.722 64.910 63.100 0.147 0.000 0.887 25 P CB 0.092 31.886 31.700 0.157 0.000 0.792 26 S N -1.420 114.299 115.700 0.032 0.000 2.603 26 S HA -0.055 5.068 4.470 1.090 0.000 0.229 26 S C 1.693 176.260 174.600 -0.056 0.000 0.972 26 S CA 0.940 59.132 58.200 -0.014 0.000 0.935 26 S CB -1.263 61.937 63.200 -0.000 0.000 0.769 26 S HN 0.246 nan 8.310 nan 0.000 0.536 27 S N 1.536 117.206 115.700 -0.051 0.000 2.593 27 S HA 0.133 5.257 4.470 1.090 0.000 0.217 27 S C 0.476 174.965 174.600 -0.185 0.000 0.966 27 S CA -0.614 57.538 58.200 -0.080 0.000 0.914 27 S CB -0.659 62.524 63.200 -0.029 0.000 0.776 27 S HN 0.584 nan 8.310 nan 0.000 0.523 28 R N 0.423 120.741 120.500 -0.303 0.000 2.992 28 R HA -0.095 4.899 4.340 1.090 0.000 0.263 28 R C -2.763 173.312 176.300 -0.375 0.000 0.902 28 R CA 0.477 56.109 56.100 -0.781 0.000 0.667 28 R CB -2.518 27.052 30.300 -1.216 0.000 1.504 28 R HN 0.435 nan 8.270 nan 0.000 0.489 29 P HA 0.155 nan 4.420 nan 0.000 0.274 29 P C -0.249 177.139 177.300 0.146 0.000 1.246 29 P CA 0.049 63.194 63.100 0.076 0.000 0.795 29 P CB 0.853 32.627 31.700 0.124 0.000 1.006 30 E N -0.402 119.857 120.200 0.099 0.000 2.277 30 E HA 0.395 5.399 4.350 1.090 0.000 0.266 30 E C -0.753 175.892 176.600 0.076 0.000 0.901 30 E CA -1.259 55.186 56.400 0.076 0.000 0.782 30 E CB 1.982 31.726 29.700 0.073 0.000 1.228 30 E HN 0.092 nan 8.360 nan 0.000 0.424 31 V N 1.765 121.717 119.914 0.063 0.000 2.614 31 V HA 0.036 4.810 4.120 1.090 0.000 0.291 31 V C 1.153 177.333 176.094 0.143 0.000 1.049 31 V CA 0.549 62.919 62.300 0.117 0.000 1.038 31 V CB 1.150 33.068 31.823 0.157 0.000 0.980 31 V HN 0.984 nan 8.190 nan 0.000 0.481 32 T N 0.340 114.971 114.554 0.129 0.000 2.985 32 T HA 0.325 5.328 4.350 1.090 0.000 0.254 32 T C 0.245 175.000 174.700 0.092 0.000 1.021 32 T CA -0.049 62.114 62.100 0.105 0.000 0.957 32 T CB 0.352 69.271 68.868 0.085 0.000 1.047 32 T HN 0.650 nan 8.240 nan 0.000 0.511 33 E N -0.082 120.179 120.200 0.102 0.000 2.422 33 E HA 0.530 5.534 4.350 1.090 0.000 0.289 33 E C -2.360 174.293 176.600 0.088 0.000 0.985 33 E CA -0.791 55.654 56.400 0.075 0.000 0.812 33 E CB 2.347 32.085 29.700 0.062 0.000 1.226 33 E HN 0.290 nan 8.360 nan 0.000 0.419 34 L N 4.044 125.301 121.223 0.057 0.000 2.431 34 L HA 0.793 5.787 4.340 1.090 0.000 0.266 34 L C -1.771 175.101 176.870 0.004 0.000 0.978 34 L CA -0.500 54.371 54.840 0.053 0.000 0.822 34 L CB 1.814 43.904 42.059 0.052 0.000 1.310 34 L HN 0.726 nan 8.230 nan 0.000 0.409 35 C N 5.694 125.002 119.300 0.014 0.000 2.535 35 C HA 0.765 5.879 4.460 1.090 0.000 0.319 35 C C -1.326 173.663 174.990 -0.001 0.000 1.171 35 C CA -0.545 58.466 59.018 -0.012 0.000 1.394 35 C CB 1.168 28.919 27.740 0.018 0.000 1.990 35 C HN 0.739 nan 8.230 nan 0.000 0.466 36 L N 6.177 127.358 121.223 -0.071 0.000 2.346 36 L HA 0.705 5.699 4.340 1.090 0.000 0.276 36 L C -0.493 176.435 176.870 0.095 0.000 1.006 36 L CA -0.480 54.353 54.840 -0.012 0.000 0.817 36 L CB 1.644 43.577 42.059 -0.212 0.000 1.272 36 L HN 0.590 nan 8.230 nan 0.000 0.421 37 L N 3.240 124.608 121.223 0.242 0.000 2.376 37 L HA 0.803 5.797 4.340 1.090 0.000 0.275 37 L C -0.759 176.346 176.870 0.391 0.000 0.987 37 L CA -0.425 54.606 54.840 0.317 0.000 0.828 37 L CB 1.436 43.661 42.059 0.276 0.000 1.249 37 L HN 0.718 nan 8.230 nan 0.000 0.409 38 A N 5.735 128.771 122.820 0.360 0.000 2.271 38 A HA 0.735 5.709 4.320 1.090 0.000 0.317 38 A C -0.970 176.742 177.584 0.213 0.000 1.245 38 A CA -0.442 51.748 52.037 0.254 0.000 0.857 38 A CB 1.083 20.193 19.000 0.184 0.000 1.175 38 A HN 0.474 nan 8.150 nan 0.000 0.512 39 V N 3.608 123.649 119.914 0.211 0.000 2.588 39 V HA 0.288 5.062 4.120 1.090 0.000 0.304 39 V C 0.165 176.357 176.094 0.163 0.000 1.042 39 V CA -0.780 61.655 62.300 0.224 0.000 0.877 39 V CB 1.545 33.577 31.823 0.348 0.000 0.996 39 V HN 0.979 nan 8.190 nan 0.000 0.425 40 H N 4.495 123.615 119.070 0.082 0.000 2.707 40 H HA 0.142 5.352 4.556 1.089 0.000 0.359 40 H C 1.489 176.860 175.328 0.072 0.000 1.113 40 H CA 0.421 56.503 56.048 0.057 0.000 1.422 40 H CB 1.177 30.961 29.762 0.036 0.000 1.443 40 H HN 0.805 nan 8.280 nan 0.000 0.591 41 R N 3.423 123.776 120.500 -0.245 0.000 2.117 41 R HA -0.142 4.852 4.340 1.090 0.000 0.243 41 R C 1.475 177.861 176.300 0.145 0.000 1.143 41 R CA 1.252 57.334 56.100 -0.028 0.000 0.968 41 R CB -0.065 30.169 30.300 -0.109 0.000 0.863 41 R HN 0.458 nan 8.270 nan 0.000 0.444 42 R N 0.586 121.292 120.500 0.343 0.000 2.189 42 R HA 0.022 5.015 4.340 1.090 0.000 0.223 42 R C 2.192 178.578 176.300 0.144 0.000 1.092 42 R CA 1.223 57.457 56.100 0.223 0.000 0.989 42 R CB -0.522 29.894 30.300 0.193 0.000 0.876 42 R HN 0.484 nan 8.270 nan 0.000 0.457 43 A N 0.526 123.447 122.820 0.169 0.000 2.015 43 A HA -0.055 4.919 4.320 1.090 0.000 0.219 43 A C 2.186 179.840 177.584 0.117 0.000 1.163 43 A CA 0.891 53.005 52.037 0.128 0.000 0.646 43 A CB -0.193 18.896 19.000 0.149 0.000 0.806 43 A HN 0.176 nan 8.150 nan 0.000 0.448 44 L N -1.220 120.082 121.223 0.131 0.000 2.145 44 L HA -0.009 4.985 4.340 1.090 0.000 0.201 44 L C 2.132 179.055 176.870 0.088 0.000 1.075 44 L CA 0.762 55.675 54.840 0.122 0.000 0.773 44 L CB -0.455 41.697 42.059 0.156 0.000 0.936 44 L HN 0.323 nan 8.230 nan 0.000 0.451 45 E N 0.664 120.913 120.200 0.082 0.000 2.444 45 E HA -0.190 4.813 4.350 1.090 0.000 0.204 45 E C 0.144 176.769 176.600 0.041 0.000 1.049 45 E CA 0.656 57.090 56.400 0.056 0.000 0.872 45 E CB -0.103 29.628 29.700 0.052 0.000 0.791 45 E HN 0.460 nan 8.360 nan 0.000 0.548 46 N N -0.071 118.657 118.700 0.046 0.000 2.387 46 N HA 0.058 5.452 4.740 1.090 0.000 0.259 46 N C -0.594 174.933 175.510 0.029 0.000 1.369 46 N CA 0.065 53.133 53.050 0.030 0.000 0.867 46 N CB 1.135 39.639 38.487 0.027 0.000 1.341 46 N HN -0.098 nan 8.380 nan 0.000 0.495 52 G N 1.028 109.618 108.800 -0.351 0.000 2.629 52 G HA2 -0.043 4.571 3.960 1.090 0.000 0.686 52 G HA3 -0.043 4.571 3.960 1.090 0.000 0.686 52 G C -1.350 173.132 174.900 -0.696 0.000 1.232 52 G CA -0.678 44.181 45.100 -0.403 0.000 0.803 52 G HN 0.284 nan 8.290 nan 0.000 0.638 53 H N 1.404 120.389 119.070 -0.142 0.000 2.854 53 H HA 0.378 5.566 4.556 1.054 0.000 0.275 53 H C -1.972 173.009 175.328 -0.578 0.000 1.198 53 H CA -0.724 55.192 56.048 -0.220 0.000 1.489 53 H CB 1.466 31.211 29.762 -0.029 0.000 1.519 53 H HN 0.613 nan 8.280 nan 0.000 0.503 54 P HA 0.224 nan 4.420 nan 0.000 0.276 54 P C -2.687 174.372 177.300 -0.402 0.000 1.244 54 P CA -1.550 61.061 63.100 -0.815 0.000 0.801 54 P CB 1.133 31.982 31.700 -1.417 0.000 1.006 55 P HA 0.188 nan 4.420 nan 0.000 0.272 55 P C -2.360 174.905 177.300 -0.058 0.000 1.230 55 P CA -1.306 61.741 63.100 -0.089 0.000 0.788 55 P CB -0.904 30.838 31.700 0.070 0.000 0.949 56 P HA 0.011 nan 4.420 nan 0.000 0.272 56 P C -0.194 176.958 177.300 -0.247 0.000 1.230 56 P CA -0.029 62.990 63.100 -0.134 0.000 0.788 56 P CB 0.255 31.887 31.700 -0.112 0.000 0.949 57 V N 3.817 123.480 119.914 -0.419 0.000 2.557 57 V HA -0.012 4.762 4.120 1.090 0.000 0.301 57 V C -1.680 174.169 176.094 -0.409 0.000 1.026 57 V CA -0.602 61.238 62.300 -0.766 0.000 1.137 57 V CB -0.938 30.563 31.823 -0.536 0.000 0.917 57 V HN 0.604 nan 8.190 nan 0.000 0.484 58 P HA 0.112 nan 4.420 nan 0.000 0.267 58 P C -0.097 177.137 177.300 -0.110 0.000 1.200 58 P CA -0.138 62.876 63.100 -0.143 0.000 0.772 58 P CB 0.405 32.075 31.700 -0.050 0.000 0.855 59 R N 4.005 124.466 120.500 -0.065 0.000 2.267 59 R HA 0.217 5.211 4.340 1.090 0.000 0.319 59 R C -1.996 174.288 176.300 -0.026 0.000 1.067 59 R CA -1.584 54.489 56.100 -0.045 0.000 0.936 59 R CB 0.229 30.510 30.300 -0.032 0.000 1.006 59 R HN 0.428 nan 8.270 nan 0.000 0.452 60 P HA 0.114 nan 4.420 nan 0.000 0.269 60 P C -2.542 174.765 177.300 0.011 0.000 1.209 60 P CA -1.172 61.922 63.100 -0.010 0.000 0.776 60 P CB -0.059 31.632 31.700 -0.014 0.000 0.876 61 P HA 0.073 nan 4.420 nan 0.000 0.267 61 P C 1.067 178.389 177.300 0.038 0.000 1.200 61 P CA -0.063 63.063 63.100 0.043 0.000 0.772 61 P CB 0.396 32.140 31.700 0.073 0.000 0.855 62 R N 2.877 123.395 120.500 0.029 0.000 2.073 62 R HA -0.058 4.936 4.340 1.090 0.000 0.234 62 R C 0.033 176.352 176.300 0.032 0.000 1.134 62 R CA 1.502 57.616 56.100 0.024 0.000 0.952 62 R CB -1.062 29.246 30.300 0.014 0.000 0.850 62 R HN 0.311 nan 8.270 nan 0.000 0.433 63 V N 3.200 123.136 119.914 0.037 0.000 2.370 63 V HA 0.271 5.044 4.120 1.090 0.000 0.257 63 V C -0.229 175.907 176.094 0.069 0.000 1.064 63 V CA -0.119 62.206 62.300 0.041 0.000 0.975 63 V CB 0.362 32.201 31.823 0.027 0.000 1.067 63 V HN 0.221 nan 8.190 nan 0.000 0.485 64 V N 1.365 121.322 119.914 0.073 0.000 3.087 64 V HA 0.768 5.542 4.120 1.090 0.000 0.306 64 V C -1.316 174.842 176.094 0.106 0.000 1.187 64 V CA -0.935 61.428 62.300 0.105 0.000 0.999 64 V CB 2.700 34.594 31.823 0.118 0.000 1.049 64 V HN 0.515 nan 8.190 nan 0.000 0.431 65 D N 1.868 122.353 120.400 0.142 0.000 2.248 65 D HA 0.672 5.966 4.640 1.090 0.000 0.246 65 D C -0.760 175.764 176.300 0.373 0.000 1.027 65 D CA -0.220 53.894 54.000 0.191 0.000 0.853 65 D CB 2.213 43.018 40.800 0.009 0.000 1.243 65 D HN 0.828 nan 8.370 nan 0.000 0.462 66 K N 1.891 122.520 120.400 0.382 0.000 2.501 66 K HA 0.599 5.572 4.320 1.090 0.000 0.252 66 K C -1.850 174.816 176.600 0.110 0.000 0.934 66 K CA -0.701 55.729 56.287 0.237 0.000 0.797 66 K CB 1.744 34.324 32.500 0.134 0.000 1.270 66 K HN 0.362 nan 8.250 nan 0.000 0.431 67 L N 2.584 123.720 121.223 -0.144 0.000 2.439 67 L HA 0.423 5.417 4.340 1.090 0.000 0.270 67 L C -1.429 175.336 176.870 -0.175 0.000 0.972 67 L CA -0.384 54.289 54.840 -0.278 0.000 0.836 67 L CB 2.113 43.705 42.059 -0.778 0.000 1.255 67 L HN 0.697 nan 8.230 nan 0.000 0.404 68 S N 5.394 121.034 115.700 -0.099 0.000 2.594 68 S HA 0.785 5.909 4.470 1.090 0.000 0.296 68 S C -1.251 173.315 174.600 -0.058 0.000 1.124 68 S CA -0.457 57.705 58.200 -0.063 0.000 1.011 68 S CB 1.123 64.308 63.200 -0.025 0.000 1.016 68 S HN 0.520 nan 8.310 nan 0.000 0.485 69 L N 3.697 124.888 121.223 -0.053 0.000 2.436 69 L HA 0.548 5.542 4.340 1.090 0.000 0.268 69 L C -0.859 176.000 176.870 -0.019 0.000 0.974 69 L CA -0.834 53.977 54.840 -0.048 0.000 0.826 69 L CB 2.016 44.024 42.059 -0.085 0.000 1.291 69 L HN 0.589 nan 8.230 nan 0.000 0.406 70 C N 3.979 123.274 119.300 -0.009 0.000 2.452 70 C HA 0.587 5.701 4.460 1.090 0.000 0.379 70 C C 0.299 175.296 174.990 0.011 0.000 1.275 70 C CA -0.377 58.647 59.018 0.011 0.000 2.056 70 C CB -0.107 27.641 27.740 0.012 0.000 2.506 70 C HN 0.486 nan 8.230 nan 0.000 0.560 71 I N 3.047 123.639 120.570 0.038 0.000 2.447 71 I HA 0.389 5.212 4.170 1.090 0.000 0.287 71 I C 0.451 176.608 176.117 0.067 0.000 1.023 71 I CA -0.279 61.053 61.300 0.053 0.000 1.083 71 I CB 1.291 39.352 38.000 0.101 0.000 1.245 71 I HN 0.712 nan 8.210 nan 0.000 0.434 72 A N 9.008 131.860 122.820 0.055 0.000 2.484 72 A HA 0.424 5.398 4.320 1.090 0.000 0.268 72 A C -2.265 175.364 177.584 0.075 0.000 1.114 72 A CA -0.869 51.201 52.037 0.055 0.000 0.780 72 A CB -0.692 18.332 19.000 0.041 0.000 1.061 72 A HN 0.394 nan 8.150 nan 0.000 0.505 73 P HA 0.202 nan 4.420 nan 0.000 0.276 73 P C 0.972 178.308 177.300 0.061 0.000 1.252 73 P CA 0.042 63.188 63.100 0.075 0.000 0.802 73 P CB 0.964 32.704 31.700 0.067 0.000 1.035 74 G N 0.545 109.381 108.800 0.059 0.000 2.623 74 G HA2 -0.014 4.600 3.960 1.090 0.000 0.214 74 G HA3 -0.014 4.600 3.960 1.090 0.000 0.214 74 G C 0.394 175.316 174.900 0.036 0.000 1.138 74 G CA 0.205 45.333 45.100 0.047 0.000 0.794 74 G HN 0.630 nan 8.290 nan 0.000 0.535 75 K N -1.028 119.392 120.400 0.034 0.000 2.444 75 K HA 0.779 5.753 4.320 1.090 0.000 0.252 75 K C -0.470 176.145 176.600 0.024 0.000 0.993 75 K CA -0.857 55.444 56.287 0.023 0.000 0.847 75 K CB 1.848 34.356 32.500 0.015 0.000 1.340 75 K HN -0.036 nan 8.250 nan 0.000 0.446 76 A N 0.998 123.828 122.820 0.017 0.000 2.507 76 A HA 0.171 5.145 4.320 1.090 0.000 0.235 76 A C 0.018 177.613 177.584 0.019 0.000 1.070 76 A CA -0.409 51.638 52.037 0.016 0.000 0.768 76 A CB -0.226 18.780 19.000 0.010 0.000 1.011 76 A HN 0.762 nan 8.150 nan 0.000 0.502 77 C N 1.968 121.281 119.300 0.021 0.000 2.644 77 C HA 0.430 5.543 4.460 1.090 0.000 0.417 77 C C 1.491 176.489 174.990 0.013 0.000 1.304 77 C CA -0.063 58.969 59.018 0.023 0.000 2.035 77 C CB -0.326 27.428 27.740 0.024 0.000 2.673 77 C HN 0.997 nan 8.230 nan 0.000 0.602 78 S N 3.232 118.940 115.700 0.013 0.000 2.568 78 S HA 0.089 5.212 4.470 1.090 0.000 0.282 78 S C -1.738 172.861 174.600 -0.002 0.000 1.338 78 S CA -0.566 57.636 58.200 0.004 0.000 1.045 78 S CB 0.228 63.432 63.200 0.005 0.000 0.873 78 S HN 0.609 nan 8.310 nan 0.000 0.516 79 P HA -0.123 nan 4.420 nan 0.000 0.217 79 P C 1.782 179.069 177.300 -0.021 0.000 1.158 79 P CA 1.945 65.037 63.100 -0.012 0.000 0.887 79 P CB -0.519 31.174 31.700 -0.013 0.000 0.792 80 G N -0.105 108.681 108.800 -0.023 0.000 2.514 80 G HA2 -0.301 4.313 3.960 1.090 0.000 0.217 80 G HA3 -0.301 4.313 3.960 1.090 0.000 0.217 80 G C 1.696 176.567 174.900 -0.049 0.000 1.198 80 G CA 1.312 46.390 45.100 -0.037 0.000 0.780 80 G HN 0.367 nan 8.290 nan 0.000 0.565 81 A N 0.335 123.139 122.820 -0.027 0.000 1.902 81 A HA 0.006 4.980 4.320 1.090 0.000 0.217 81 A C 2.704 180.274 177.584 -0.023 0.000 1.181 81 A CA 2.309 54.335 52.037 -0.019 0.000 0.623 81 A CB -0.716 18.297 19.000 0.021 0.000 0.818 81 A HN 0.328 nan 8.150 nan 0.000 0.443 82 S N -0.899 114.792 115.700 -0.015 0.000 2.370 82 S HA -0.192 4.932 4.470 1.090 0.000 0.226 82 S C 2.012 176.595 174.600 -0.028 0.000 1.033 82 S CA 1.460 59.653 58.200 -0.013 0.000 1.011 82 S CB -0.269 62.926 63.200 -0.008 0.000 0.852 82 S HN 0.725 nan 8.310 nan 0.000 0.457 83 E N 0.888 121.062 120.200 -0.043 0.000 2.031 83 E HA -0.169 4.835 4.350 1.090 0.000 0.193 83 E C 2.098 178.647 176.600 -0.084 0.000 0.994 83 E CA 1.597 57.964 56.400 -0.055 0.000 0.800 83 E CB -0.226 29.439 29.700 -0.059 0.000 0.752 83 E HN 0.703 nan 8.360 nan 0.000 0.447 84 I N -0.629 119.857 120.570 -0.140 0.000 2.439 84 I HA -0.110 4.714 4.170 1.090 0.000 0.251 84 I C 2.583 178.605 176.117 -0.158 0.000 1.139 84 I CA 1.593 62.734 61.300 -0.264 0.000 1.438 84 I CB -0.737 36.921 38.000 -0.570 0.000 1.085 84 I HN 0.042 nan 8.210 nan 0.000 0.427 85 T N -1.635 112.881 114.554 -0.064 0.000 3.035 85 T HA 0.256 5.260 4.350 1.090 0.000 0.259 85 T C 1.786 176.495 174.700 0.015 0.000 1.078 85 T CA 0.628 62.739 62.100 0.019 0.000 1.132 85 T CB -0.337 68.556 68.868 0.042 0.000 0.900 85 T HN 0.706 nan 8.240 nan 0.000 0.480 86 G N 1.391 110.188 108.800 -0.004 0.000 2.168 86 G HA2 -0.209 4.405 3.960 1.090 0.000 0.257 86 G HA3 -0.209 4.405 3.960 1.090 0.000 0.257 86 G C -0.091 174.814 174.900 0.009 0.000 0.997 86 G CA 0.619 45.719 45.100 0.000 0.000 0.708 86 G HN 0.667 nan 8.290 nan 0.000 0.520 87 L N 0.235 121.467 121.223 0.014 0.000 2.322 87 L HA 0.823 5.817 4.340 1.090 0.000 0.269 87 L C 0.505 177.386 176.870 0.018 0.000 1.012 87 L CA -0.355 54.497 54.840 0.020 0.000 0.815 87 L CB 2.236 44.314 42.059 0.032 0.000 1.295 87 L HN 0.455 nan 8.230 nan 0.000 0.438 88 S N -0.656 115.055 115.700 0.019 0.000 2.537 88 S HA 0.265 5.389 4.470 1.090 0.000 0.270 88 S C 0.130 174.743 174.600 0.021 0.000 1.142 88 S CA -0.937 57.273 58.200 0.018 0.000 0.870 88 S CB 2.055 65.261 63.200 0.011 0.000 1.112 88 S HN 0.693 nan 8.310 nan 0.000 0.466 89 K N 1.224 121.638 120.400 0.023 0.000 2.113 89 K HA -0.161 4.812 4.320 1.090 0.000 0.208 89 K C 1.996 178.608 176.600 0.020 0.000 1.047 89 K CA 1.872 58.174 56.287 0.025 0.000 0.928 89 K CB -0.696 31.819 32.500 0.025 0.000 0.716 89 K HN 0.778 nan 8.250 nan 0.000 0.446 90 A N 0.520 123.349 122.820 0.016 0.000 1.929 90 A HA -0.146 4.828 4.320 1.090 0.000 0.216 90 A C 1.934 179.526 177.584 0.012 0.000 1.176 90 A CA 1.673 53.718 52.037 0.013 0.000 0.628 90 A CB -0.371 18.634 19.000 0.010 0.000 0.816 90 A HN 0.482 nan 8.150 nan 0.000 0.444 91 E N -0.060 120.147 120.200 0.012 0.000 2.170 91 E HA 0.017 5.021 4.350 1.090 0.000 0.191 91 E C 1.759 178.367 176.600 0.013 0.000 0.981 91 E CA 0.548 56.954 56.400 0.011 0.000 0.830 91 E CB -0.322 29.384 29.700 0.010 0.000 0.775 91 E HN 0.560 nan 8.360 nan 0.000 0.470 92 L N 0.548 121.781 121.223 0.017 0.000 2.079 92 L HA -0.182 4.812 4.340 1.090 0.000 0.210 92 L C 2.291 179.171 176.870 0.017 0.000 1.081 92 L CA 1.553 56.404 54.840 0.019 0.000 0.752 92 L CB -0.336 41.739 42.059 0.026 0.000 0.896 92 L HN 0.182 nan 8.230 nan 0.000 0.433 93 E N -0.463 119.747 120.200 0.017 0.000 2.028 93 E HA -0.152 4.852 4.350 1.090 0.000 0.190 93 E C 2.321 178.927 176.600 0.011 0.000 0.984 93 E CA 1.079 57.488 56.400 0.015 0.000 0.800 93 E CB -0.144 29.566 29.700 0.015 0.000 0.758 93 E HN 0.170 nan 8.360 nan 0.000 0.448 94 V N 1.666 121.586 119.914 0.010 0.000 2.311 94 V HA -0.330 4.443 4.120 1.090 0.000 0.256 94 V C 1.858 177.956 176.094 0.007 0.000 1.077 94 V CA 2.006 64.311 62.300 0.008 0.000 1.067 94 V CB -0.450 31.377 31.823 0.007 0.000 0.659 94 V HN 0.335 nan 8.190 nan 0.000 0.451 95 Q N -0.771 119.033 119.800 0.008 0.000 2.247 95 Q HA 0.297 5.291 4.340 1.090 0.000 0.205 95 Q C 1.429 177.433 176.000 0.006 0.000 0.896 95 Q CA 0.485 56.292 55.803 0.006 0.000 0.950 95 Q CB 0.452 29.194 28.738 0.007 0.000 1.054 95 Q HN 0.771 nan 8.270 nan 0.000 0.482 96 G N 2.042 110.846 108.800 0.007 0.000 2.258 96 G HA2 -0.278 4.336 3.960 1.090 0.000 0.274 96 G HA3 -0.278 4.336 3.960 1.090 0.000 0.274 96 G C -0.025 174.878 174.900 0.005 0.000 1.021 96 G CA 0.002 45.105 45.100 0.006 0.000 0.798 96 G HN 0.127 nan 8.290 nan 0.000 0.507 97 R N 0.032 120.536 120.500 0.007 0.000 2.590 97 R HA 0.300 5.294 4.340 1.090 0.000 0.274 97 R C 0.990 177.295 176.300 0.008 0.000 1.061 97 R CA 0.061 56.164 56.100 0.006 0.000 1.081 97 R CB 0.349 30.655 30.300 0.011 0.000 0.984 97 R HN 0.654 nan 8.270 nan 0.000 0.448 98 Q N 1.652 121.452 119.800 0.000 0.000 2.249 98 Q HA 0.298 5.292 4.340 1.090 0.000 0.226 98 Q C 0.353 176.363 176.000 0.017 0.000 0.983 98 Q CA -0.598 55.208 55.803 0.004 0.000 0.930 98 Q CB 1.207 29.938 28.738 -0.011 0.000 1.193 98 Q HN 0.264 nan 8.270 nan 0.000 0.508 99 R N 0.079 120.600 120.500 0.035 0.000 2.652 99 R HA 0.122 5.116 4.340 1.090 0.000 0.272 99 R C -0.250 176.102 176.300 0.087 0.000 1.162 99 R CA -0.362 55.784 56.100 0.077 0.000 1.199 99 R CB 0.272 30.623 30.300 0.085 0.000 1.166 99 R HN 0.507 nan 8.270 nan 0.000 0.597 100 F N 2.885 122.842 119.950 0.011 0.000 2.556 100 F HA -0.035 5.145 4.527 1.089 0.000 0.344 100 F C -0.096 175.707 175.800 0.006 0.000 1.255 100 F CA 0.054 58.058 58.000 0.008 0.000 1.091 100 F CB -0.373 38.633 39.000 0.011 0.000 1.325 100 F HN 0.467 nan 8.300 nan 0.000 0.627 101 D N 1.410 121.816 120.400 0.009 0.000 2.654 101 D HA 0.209 5.503 4.640 1.090 0.000 0.255 101 D C 0.478 176.783 176.300 0.008 0.000 1.101 101 D CA -0.696 53.334 54.000 0.050 0.000 1.116 101 D CB 0.365 41.180 40.800 0.026 0.000 1.348 101 D HN 0.168 nan 8.370 nan 0.000 0.609 102 D N -0.800 119.613 120.400 0.023 0.000 2.158 102 D HA -0.203 5.091 4.640 1.090 0.000 0.197 102 D C 1.455 177.743 176.300 -0.019 0.000 0.995 102 D CA 1.156 55.163 54.000 0.011 0.000 0.846 102 D CB -0.164 40.646 40.800 0.017 0.000 0.941 102 D HN 0.492 nan 8.370 nan 0.000 0.456 103 N N 0.402 119.084 118.700 -0.031 0.000 2.120 103 N HA -0.156 5.238 4.740 1.090 0.000 0.188 103 N C 1.902 177.364 175.510 -0.080 0.000 1.024 103 N CA 0.588 53.612 53.050 -0.044 0.000 0.852 103 N CB -0.117 38.348 38.487 -0.035 0.000 1.003 103 N HN 0.103 nan 8.380 nan 0.000 0.424 104 L N 1.631 122.772 121.223 -0.137 0.000 2.081 104 L HA -0.117 4.877 4.340 1.090 0.000 0.212 104 L C 2.390 179.137 176.870 -0.206 0.000 1.080 104 L CA 2.005 56.704 54.840 -0.235 0.000 0.754 104 L CB -0.956 40.826 42.059 -0.461 0.000 0.893 104 L HN 0.240 nan 8.230 nan 0.000 0.433 105 A N -0.937 121.799 122.820 -0.139 0.000 1.930 105 A HA -0.130 4.844 4.320 1.090 0.000 0.217 105 A C 2.135 179.695 177.584 -0.039 0.000 1.175 105 A CA 1.724 53.722 52.037 -0.064 0.000 0.627 105 A CB -0.709 18.294 19.000 0.006 0.000 0.815 105 A HN 0.415 nan 8.150 nan 0.000 0.443 106 I N -0.246 120.304 120.570 -0.034 0.000 2.179 106 I HA -0.234 4.590 4.170 1.090 0.000 0.242 106 I C 2.382 178.492 176.117 -0.011 0.000 1.088 106 I CA 1.036 62.326 61.300 -0.017 0.000 1.357 106 I CB -0.483 37.509 38.000 -0.013 0.000 1.051 106 I HN 0.416 nan 8.210 nan 0.000 0.409 107 L N -0.343 120.863 121.223 -0.029 0.000 2.013 107 L HA -0.273 4.721 4.340 1.090 0.000 0.212 107 L C 2.460 179.341 176.870 0.019 0.000 1.073 107 L CA 1.675 56.507 54.840 -0.014 0.000 0.753 107 L CB -0.214 41.812 42.059 -0.056 0.000 0.890 107 L HN 0.218 nan 8.230 nan 0.000 0.432 108 L N -0.776 120.434 121.223 -0.022 0.000 2.027 108 L HA -0.240 4.754 4.340 1.090 0.000 0.206 108 L C 2.804 179.714 176.870 0.066 0.000 1.074 108 L CA 1.393 56.236 54.840 0.004 0.000 0.745 108 L CB -0.601 41.426 42.059 -0.054 0.000 0.898 108 L HN 0.320 nan 8.230 nan 0.000 0.433 109 R N 0.392 120.908 120.500 0.027 0.000 2.113 109 R HA -0.244 4.750 4.340 1.090 0.000 0.244 109 R C 2.271 178.597 176.300 0.042 0.000 1.142 109 R CA 1.901 58.016 56.100 0.024 0.000 0.953 109 R CB -0.292 30.012 30.300 0.005 0.000 0.860 109 R HN 0.366 nan 8.270 nan 0.000 0.438 110 A N 0.015 122.867 122.820 0.053 0.000 1.930 110 A HA -0.165 4.809 4.320 1.090 0.000 0.217 110 A C 2.003 179.630 177.584 0.073 0.000 1.175 110 A CA 1.210 53.276 52.037 0.048 0.000 0.627 110 A CB -0.734 18.293 19.000 0.046 0.000 0.815 110 A HN 0.543 nan 8.150 nan 0.000 0.443 111 F N 0.667 120.603 119.950 -0.022 0.000 2.102 111 F HA -0.144 5.036 4.527 1.088 0.000 0.298 111 F C 1.906 177.698 175.800 -0.013 0.000 1.105 111 F CA 1.831 59.822 58.000 -0.014 0.000 1.239 111 F CB -0.254 38.736 39.000 -0.017 0.000 0.991 111 F HN 0.142 nan 8.300 nan 0.000 0.474 112 L N 0.061 121.371 121.223 0.146 0.000 2.042 112 L HA -0.262 4.732 4.340 1.090 0.000 0.210 112 L C 2.577 179.414 176.870 -0.054 0.000 1.076 112 L CA 1.813 56.669 54.840 0.026 0.000 0.749 112 L CB -0.964 41.119 42.059 0.040 0.000 0.893 112 L HN 0.283 nan 8.230 nan 0.000 0.432 113 Q N 0.331 120.108 119.800 -0.038 0.000 2.291 113 Q HA -0.185 4.809 4.340 1.090 0.000 0.206 113 Q C 2.153 178.111 176.000 -0.070 0.000 0.976 113 Q CA 1.130 56.907 55.803 -0.042 0.000 0.875 113 Q CB 0.106 28.830 28.738 -0.022 0.000 0.927 113 Q HN 0.414 nan 8.270 nan 0.000 0.450 114 R N -0.037 120.387 120.500 -0.127 0.000 2.316 114 R HA -0.000 4.994 4.340 1.090 0.000 0.202 114 R C -0.024 176.180 176.300 -0.159 0.000 1.029 114 R CA 0.295 56.301 56.100 -0.157 0.000 1.018 114 R CB 0.333 30.500 30.300 -0.223 0.000 0.888 114 R HN 0.266 nan 8.270 nan 0.000 0.471 115 Q N 0.649 120.358 119.800 -0.151 0.000 2.256 115 Q HA 0.321 5.315 4.340 1.090 0.000 0.257 115 Q C -2.441 173.542 176.000 -0.029 0.000 0.936 115 Q CA -2.942 52.806 55.803 -0.091 0.000 0.903 115 Q CB 1.057 29.735 28.738 -0.101 0.000 1.263 115 Q HN -0.081 nan 8.270 nan 0.000 0.440 116 P HA 0.055 nan 4.420 nan 0.000 0.271 116 P C -0.389 176.919 177.300 0.013 0.000 1.226 116 P CA -0.004 63.117 63.100 0.035 0.000 0.765 116 P CB 0.620 32.384 31.700 0.107 0.000 0.835 117 Q N 3.952 123.765 119.800 0.022 0.000 2.260 117 Q HA 0.401 5.394 4.340 1.090 0.000 0.238 117 Q C -2.010 174.019 176.000 0.049 0.000 0.948 117 Q CA -1.744 54.081 55.803 0.037 0.000 0.895 117 Q CB -0.220 28.543 28.738 0.042 0.000 1.218 117 Q HN 0.390 nan 8.270 nan 0.000 0.470 118 P HA 0.233 nan 4.420 nan 0.000 0.274 118 P C -0.741 176.629 177.300 0.117 0.000 1.237 118 P CA -0.326 62.869 63.100 0.158 0.000 0.793 118 P CB 0.663 32.529 31.700 0.277 0.000 0.977 119 C N 0.706 120.092 119.300 0.143 0.000 2.435 119 C HA 0.569 5.683 4.460 1.090 0.000 0.333 119 C C 0.332 175.403 174.990 0.135 0.000 1.202 119 C CA -0.361 58.703 59.018 0.076 0.000 1.830 119 C CB 1.235 28.986 27.740 0.019 0.000 2.326 119 C HN 0.670 nan 8.230 nan 0.000 0.507 120 C N 4.004 123.343 119.300 0.065 0.000 2.346 120 C HA 0.588 5.702 4.460 1.090 0.000 0.326 120 C C -0.263 174.723 174.990 -0.006 0.000 1.224 120 C CA -0.539 58.520 59.018 0.068 0.000 1.408 120 C CB -0.959 26.824 27.740 0.072 0.000 2.089 120 C HN 0.878 nan 8.230 nan 0.000 0.456 121 L N 5.980 127.190 121.223 -0.021 0.000 2.453 121 L HA 0.433 5.427 4.340 1.090 0.000 0.272 121 L C -0.150 176.817 176.870 0.161 0.000 1.182 121 L CA 0.030 54.886 54.840 0.026 0.000 0.858 121 L CB 0.571 42.622 42.059 -0.013 0.000 1.120 121 L HN 0.359 nan 8.230 nan 0.000 0.474 122 V N 2.800 122.818 119.914 0.173 0.000 2.443 122 V HA 0.771 5.545 4.120 1.090 0.000 0.293 122 V C -0.059 176.258 176.094 0.373 0.000 1.021 122 V CA -0.416 62.044 62.300 0.268 0.000 0.848 122 V CB 1.446 33.270 31.823 0.001 0.000 0.998 122 V HN 0.890 nan 8.190 nan 0.000 0.424 123 A N 2.972 126.023 122.820 0.384 0.000 2.486 123 A HA 0.649 5.623 4.320 1.090 0.000 0.300 123 A C -0.902 176.745 177.584 0.104 0.000 1.048 123 A CA -0.601 51.533 52.037 0.162 0.000 0.696 123 A CB 1.330 20.262 19.000 -0.113 0.000 1.278 123 A HN 0.869 nan 8.150 nan 0.000 0.405 124 H N 2.174 121.269 119.070 0.041 0.000 2.864 124 H HA 0.113 5.320 4.556 1.086 0.000 0.281 124 H C 0.365 175.681 175.328 -0.020 0.000 1.093 124 H CA 1.145 57.209 56.048 0.027 0.000 1.453 124 H CB 0.386 30.169 29.762 0.035 0.000 1.462 124 H HN 0.931 nan 8.280 nan 0.000 0.480 125 N N 2.583 121.141 118.700 -0.237 0.000 2.776 125 N HA -0.155 5.239 4.740 1.090 0.000 0.250 125 N C 1.417 176.849 175.510 -0.129 0.000 1.112 125 N CA 0.827 53.796 53.050 -0.136 0.000 0.733 125 N CB -1.135 37.310 38.487 -0.071 0.000 1.097 125 N HN 0.860 nan 8.380 nan 0.000 0.558 126 G N -0.273 108.342 108.800 -0.307 0.000 2.418 126 G HA2 -0.266 4.348 3.960 1.090 0.000 0.217 126 G HA3 -0.266 4.348 3.960 1.090 0.000 0.217 126 G C 1.131 175.646 174.900 -0.641 0.000 1.158 126 G CA 1.196 45.742 45.100 -0.925 0.000 0.771 126 G HN 0.482 nan 8.290 nan 0.000 0.545 127 D N 0.166 120.516 120.400 -0.084 0.000 2.178 127 D HA -0.036 5.258 4.640 1.090 0.000 0.201 127 D C 2.556 178.905 176.300 0.082 0.000 0.980 127 D CA 0.591 54.692 54.000 0.168 0.000 0.842 127 D CB -0.037 40.877 40.800 0.189 0.000 0.948 127 D HN 0.173 nan 8.370 nan 0.000 0.472 128 R N -1.280 119.245 120.500 0.043 0.000 2.254 128 R HA 0.059 5.053 4.340 1.090 0.000 0.195 128 R C 1.205 177.571 176.300 0.110 0.000 0.957 128 R CA 0.274 56.416 56.100 0.071 0.000 1.024 128 R CB 0.229 30.573 30.300 0.074 0.000 0.952 128 R HN 0.318 nan 8.270 nan 0.000 0.484 129 Y N 0.399 120.660 120.300 -0.065 0.000 3.183 129 Y HA 0.091 5.295 4.550 1.090 0.000 0.200 129 Y C 1.082 176.954 175.900 -0.048 0.000 0.912 129 Y CA 0.559 58.632 58.100 -0.044 0.000 1.642 129 Y CB 0.196 38.633 38.460 -0.039 0.000 1.447 129 Y HN -0.146 nan 8.280 nan 0.000 0.421 130 D N 0.359 120.719 120.400 -0.068 0.000 2.123 130 D HA -0.113 5.181 4.640 1.090 0.000 0.200 130 D C 1.998 178.336 176.300 0.063 0.000 0.976 130 D CA 1.900 55.859 54.000 -0.069 0.000 0.831 130 D CB -0.404 40.367 40.800 -0.047 0.000 0.974 130 D HN 0.384 nan 8.370 nan 0.000 0.469 131 F N 0.704 120.739 119.950 0.142 0.000 2.051 131 F HA -0.060 5.120 4.527 1.088 0.000 0.296 131 F C -0.405 175.387 175.800 -0.014 0.000 1.122 131 F CA 0.282 58.393 58.000 0.185 0.000 1.201 131 F CB -1.748 37.344 39.000 0.153 0.000 0.978 131 F HN 0.001 nan 8.300 nan 0.000 0.472 132 P HA -0.189 nan 4.420 nan 0.000 0.215 132 P C 1.761 178.986 177.300 -0.124 0.000 1.153 132 P CA 1.125 64.185 63.100 -0.067 0.000 0.853 132 P CB -0.089 31.572 31.700 -0.064 0.000 0.788 133 L N -0.806 120.319 121.223 -0.163 0.000 2.017 133 L HA -0.134 4.860 4.340 1.090 0.000 0.208 133 L C 2.190 178.960 176.870 -0.167 0.000 1.073 133 L CA 1.767 56.468 54.840 -0.231 0.000 0.745 133 L CB -1.685 40.151 42.059 -0.371 0.000 0.894 133 L HN -0.135 nan 8.230 nan 0.000 0.432 134 L N -0.528 120.692 121.223 -0.006 0.000 2.042 134 L HA -0.245 4.749 4.340 1.090 0.000 0.210 134 L C 2.598 179.520 176.870 0.086 0.000 1.076 134 L CA 1.990 56.881 54.840 0.084 0.000 0.749 134 L CB -0.893 41.349 42.059 0.305 0.000 0.893 134 L HN 0.471 nan 8.230 nan 0.000 0.432 135 Q N -1.067 118.818 119.800 0.142 0.000 2.077 135 Q HA -0.201 4.793 4.340 1.090 0.000 0.206 135 Q C 2.124 178.050 176.000 -0.123 0.000 0.989 135 Q CA 2.761 58.575 55.803 0.018 0.000 0.853 135 Q CB -0.551 28.095 28.738 -0.153 0.000 0.907 135 Q HN 0.541 nan 8.270 nan 0.000 0.418 136 T N 0.877 115.284 114.554 -0.245 0.000 2.708 136 T HA -0.129 4.875 4.350 1.090 0.000 0.266 136 T C 1.414 175.904 174.700 -0.350 0.000 1.037 136 T CA 1.308 63.183 62.100 -0.375 0.000 1.146 136 T CB -0.227 68.225 68.868 -0.694 0.000 0.865 136 T HN 0.313 nan 8.240 nan 0.000 0.435 137 E N 1.176 121.115 120.200 -0.435 0.000 2.070 137 E HA -0.096 4.908 4.350 1.090 0.000 0.197 137 E C 2.304 178.633 176.600 -0.452 0.000 1.004 137 E CA 0.975 56.966 56.400 -0.682 0.000 0.805 137 E CB -0.540 28.278 29.700 -1.470 0.000 0.744 137 E HN 0.468 nan 8.360 nan 0.000 0.451 138 L N 0.277 121.364 121.223 -0.226 0.000 2.093 138 L HA -0.107 4.887 4.340 1.090 0.000 0.208 138 L C 2.462 179.335 176.870 0.005 0.000 1.085 138 L CA 0.999 55.854 54.840 0.026 0.000 0.755 138 L CB -0.456 41.670 42.059 0.112 0.000 0.904 138 L HN 0.050 nan 8.230 nan 0.000 0.435 139 A N -0.329 122.459 122.820 -0.053 0.000 2.121 139 A HA -0.135 4.839 4.320 1.090 0.000 0.218 139 A C 2.273 179.833 177.584 -0.041 0.000 1.154 139 A CA 0.928 52.936 52.037 -0.048 0.000 0.679 139 A CB -0.388 18.561 19.000 -0.085 0.000 0.795 139 A HN 0.294 nan 8.150 nan 0.000 0.458 140 R N -0.583 119.886 120.500 -0.052 0.000 2.189 140 R HA 0.042 5.036 4.340 1.090 0.000 0.218 140 R C 1.597 177.909 176.300 0.020 0.000 1.074 140 R CA 0.865 56.954 56.100 -0.019 0.000 0.991 140 R CB -0.361 29.925 30.300 -0.022 0.000 0.883 140 R HN 0.550 nan 8.270 nan 0.000 0.457 141 L N -0.215 121.033 121.223 0.041 0.000 2.168 141 L HA 0.033 5.027 4.340 1.090 0.000 0.203 141 L C 1.058 177.952 176.870 0.040 0.000 1.078 141 L CA 0.311 55.189 54.840 0.063 0.000 0.780 141 L CB -0.208 41.913 42.059 0.103 0.000 0.939 141 L HN 0.020 nan 8.230 nan 0.000 0.451 142 S N -0.335 115.382 115.700 0.030 0.000 3.350 142 S HA -0.184 4.940 4.470 1.090 0.000 0.341 142 S C 0.598 175.211 174.600 0.022 0.000 1.176 142 S CA 0.841 59.054 58.200 0.020 0.000 0.972 142 S CB -1.682 61.526 63.200 0.013 0.000 0.953 142 S HN 0.515 nan 8.310 nan 0.000 0.565 143 T N 3.331 117.902 114.554 0.029 0.000 2.930 143 T HA 0.316 5.320 4.350 1.090 0.000 0.306 143 T C -1.847 172.868 174.700 0.025 0.000 1.045 143 T CA -0.635 61.480 62.100 0.025 0.000 1.134 143 T CB 0.401 69.287 68.868 0.030 0.000 0.961 143 T HN 0.054 nan 8.240 nan 0.000 0.545 144 P HA 0.132 nan 4.420 nan 0.000 0.268 144 P C -0.282 177.030 177.300 0.021 0.000 1.205 144 P CA -0.290 62.818 63.100 0.014 0.000 0.771 144 P CB 0.420 32.123 31.700 0.006 0.000 0.858 145 S N 3.702 119.418 115.700 0.027 0.000 2.537 145 S HA 0.109 5.233 4.470 1.090 0.000 0.286 145 S C -1.174 173.434 174.600 0.012 0.000 1.299 145 S CA -0.957 57.266 58.200 0.039 0.000 1.067 145 S CB -0.252 62.988 63.200 0.067 0.000 0.864 145 S HN 0.329 nan 8.310 nan 0.000 0.494 146 P HA 0.104 nan 4.420 nan 0.000 0.245 146 P C 0.537 177.797 177.300 -0.066 0.000 1.212 146 P CA 0.481 63.566 63.100 -0.025 0.000 0.774 146 P CB 0.051 31.741 31.700 -0.017 0.000 0.999 147 L N -0.805 120.368 121.223 -0.084 0.000 2.728 147 L HA 0.215 5.209 4.340 1.090 0.000 0.238 147 L C 1.243 178.056 176.870 -0.095 0.000 1.143 147 L CA 0.053 54.783 54.840 -0.183 0.000 0.937 147 L CB -0.120 41.669 42.059 -0.448 0.000 1.225 147 L HN -0.237 nan 8.230 nan 0.000 0.507 148 D N 0.582 120.956 120.400 -0.043 0.000 2.378 148 D HA -0.041 5.253 4.640 1.090 0.000 0.227 148 D C 1.781 177.996 176.300 -0.142 0.000 1.012 148 D CA 0.748 54.722 54.000 -0.043 0.000 0.905 148 D CB 0.384 41.170 40.800 -0.024 0.000 0.895 148 D HN 0.312 nan 8.370 nan 0.000 0.532 149 G N -0.535 108.150 108.800 -0.190 0.000 3.192 149 G HA2 0.042 4.656 3.960 1.090 0.000 0.239 149 G HA3 0.042 4.656 3.960 1.090 0.000 0.239 149 G C 0.691 175.304 174.900 -0.479 0.000 1.084 149 G CA 0.134 45.069 45.100 -0.276 0.000 0.784 149 G HN 0.294 nan 8.290 nan 0.000 0.540 150 T N -1.274 113.007 114.554 -0.456 0.000 2.944 150 T HA 0.732 5.736 4.350 1.090 0.000 0.284 150 T C -0.666 173.625 174.700 -0.681 0.000 1.010 150 T CA -0.696 61.115 62.100 -0.482 0.000 1.025 150 T CB 1.700 70.422 68.868 -0.243 0.000 1.079 150 T HN -0.092 nan 8.240 nan 0.000 0.516 151 F N 0.368 120.249 119.950 -0.115 0.000 2.575 151 F HA 0.732 5.913 4.527 1.090 0.000 0.330 151 F C 0.576 176.291 175.800 -0.142 0.000 1.056 151 F CA -0.677 57.245 58.000 -0.130 0.000 0.964 151 F CB 1.913 40.826 39.000 -0.146 0.000 1.258 151 F HN 1.082 nan 8.300 nan 0.000 0.484 152 C N 0.406 119.718 119.300 0.019 0.000 3.086 152 C HA 0.955 6.069 4.460 1.090 0.000 0.311 152 C C -1.208 173.770 174.990 -0.020 0.000 1.260 152 C CA -1.089 57.792 59.018 -0.229 0.000 1.426 152 C CB 1.058 28.277 27.740 -0.868 0.000 1.826 152 C HN 0.869 nan 8.230 nan 0.000 0.474 153 V N 0.837 120.863 119.914 0.186 0.000 3.147 153 V HA 0.555 5.329 4.120 1.090 0.000 0.299 153 V C -1.785 174.676 176.094 0.611 0.000 1.302 153 V CA 0.062 62.598 62.300 0.395 0.000 1.015 153 V CB 2.021 34.069 31.823 0.376 0.000 1.086 153 V HN 1.111 nan 8.190 nan 0.000 0.437 154 D N 2.179 122.904 120.400 0.542 0.000 2.232 154 D HA 0.306 5.600 4.640 1.090 0.000 0.242 154 D C 1.085 177.521 176.300 0.227 0.000 1.093 154 D CA 0.461 54.668 54.000 0.345 0.000 0.845 154 D CB 2.200 43.129 40.800 0.215 0.000 1.124 154 D HN 0.686 nan 8.370 nan 0.000 0.467 155 S N 3.379 119.181 115.700 0.170 0.000 2.453 155 S HA -0.086 5.038 4.470 1.090 0.000 0.231 155 S C 2.122 176.710 174.600 -0.020 0.000 1.005 155 S CA 0.168 58.455 58.200 0.144 0.000 0.949 155 S CB -0.151 63.260 63.200 0.351 0.000 0.774 155 S HN 0.610 nan 8.310 nan 0.000 0.510 156 I N 2.278 122.720 120.570 -0.212 0.000 2.113 156 I HA -0.201 4.623 4.170 1.090 0.000 0.238 156 I C 3.102 179.054 176.117 -0.274 0.000 1.070 156 I CA 1.349 62.492 61.300 -0.261 0.000 1.332 156 I CB -0.748 37.047 38.000 -0.341 0.000 1.044 156 I HN 0.423 nan 8.210 nan 0.000 0.402 157 A N 0.685 123.361 122.820 -0.240 0.000 1.908 157 A HA -0.227 4.746 4.320 1.090 0.000 0.218 157 A C 2.525 179.648 177.584 -0.768 0.000 1.181 157 A CA 2.036 53.897 52.037 -0.294 0.000 0.627 157 A CB -0.918 18.116 19.000 0.056 0.000 0.818 157 A HN 0.478 nan 8.150 nan 0.000 0.445 158 A N -0.542 121.563 122.820 -1.191 0.000 1.865 158 A HA -0.087 4.887 4.320 1.090 0.000 0.217 158 A C 2.064 179.201 177.584 -0.745 0.000 1.191 158 A CA 1.720 52.764 52.037 -1.654 0.000 0.623 158 A CB -0.505 17.980 19.000 -0.858 0.000 0.826 158 A HN 0.405 nan 8.150 nan 0.000 0.444 159 L N -0.550 120.486 121.223 -0.311 0.000 2.240 159 L HA -0.070 4.924 4.340 1.090 0.000 0.211 159 L C 2.270 179.159 176.870 0.031 0.000 1.106 159 L CA 1.544 56.382 54.840 -0.002 0.000 0.793 159 L CB -1.042 41.133 42.059 0.195 0.000 0.927 159 L HN 0.482 nan 8.230 nan 0.000 0.446 160 K N 0.016 120.241 120.400 -0.291 0.000 2.032 160 K HA -0.176 4.798 4.320 1.090 0.000 0.209 160 K C 2.123 178.626 176.600 -0.161 0.000 1.048 160 K CA 1.648 57.684 56.287 -0.418 0.000 0.927 160 K CB -0.095 32.031 32.500 -0.623 0.000 0.712 160 K HN 0.260 nan 8.250 nan 0.000 0.441 161 A N 1.501 124.182 122.820 -0.232 0.000 1.898 161 A HA -0.085 4.889 4.320 1.090 0.000 0.216 161 A C 2.147 179.720 177.584 -0.020 0.000 1.181 161 A CA 1.006 52.971 52.037 -0.121 0.000 0.620 161 A CB -0.520 18.362 19.000 -0.196 0.000 0.819 161 A HN 0.113 nan 8.150 nan 0.000 0.442 162 L N -0.617 120.595 121.223 -0.019 0.000 1.994 162 L HA -0.206 4.788 4.340 1.090 0.000 0.208 162 L C 2.572 179.587 176.870 0.242 0.000 1.071 162 L CA 1.900 56.810 54.840 0.118 0.000 0.745 162 L CB -0.985 41.194 42.059 0.200 0.000 0.892 162 L HN 0.499 nan 8.230 nan 0.000 0.431 163 E N -0.489 119.907 120.200 0.327 0.000 2.153 163 E HA -0.218 4.786 4.350 1.090 0.000 0.194 163 E C 2.291 179.019 176.600 0.212 0.000 0.988 163 E CA 0.796 57.401 56.400 0.341 0.000 0.811 163 E CB 0.080 29.944 29.700 0.273 0.000 0.746 163 E HN 0.470 nan 8.360 nan 0.000 0.466 164 Q N -0.308 119.579 119.800 0.145 0.000 2.137 164 Q HA -0.040 4.954 4.340 1.090 0.000 0.198 164 Q C 2.136 178.189 176.000 0.088 0.000 0.960 164 Q CA 1.028 56.891 55.803 0.100 0.000 0.847 164 Q CB -0.038 28.738 28.738 0.065 0.000 0.915 164 Q HN 0.212 nan 8.270 nan 0.000 0.448 165 A N 0.844 123.716 122.820 0.086 0.000 1.898 165 A HA -0.068 4.906 4.320 1.090 0.000 0.216 165 A C 1.773 179.394 177.584 0.063 0.000 1.181 165 A CA 0.842 52.920 52.037 0.068 0.000 0.620 165 A CB -0.509 18.527 19.000 0.061 0.000 0.819 165 A HN 0.293 nan 8.150 nan 0.000 0.442 176 S N 2.010 117.641 115.700 -0.115 0.000 2.548 176 S HA 0.281 5.404 4.470 1.090 0.000 0.277 176 S C -0.625 173.823 174.600 -0.255 0.000 1.315 176 S CA -0.385 57.766 58.200 -0.082 0.000 1.050 176 S CB 0.066 63.228 63.200 -0.063 0.000 0.918 176 S HN 0.550 nan 8.310 nan 0.000 0.497 177 Y N 2.810 123.119 120.300 0.014 0.000 2.756 177 Y HA 0.232 5.430 4.550 1.081 0.000 0.300 177 Y C 1.216 177.218 175.900 0.169 0.000 1.113 177 Y CA -0.445 57.688 58.100 0.055 0.000 1.291 177 Y CB -0.091 38.379 38.460 0.017 0.000 1.175 177 Y HN 0.656 nan 8.280 nan 0.000 0.534 178 S N -0.812 114.987 115.700 0.166 0.000 2.565 178 S HA 0.065 5.189 4.470 1.090 0.000 0.276 178 S C 1.328 175.975 174.600 0.080 0.000 1.326 178 S CA -0.689 57.616 58.200 0.175 0.000 1.045 178 S CB 1.166 64.400 63.200 0.058 0.000 0.918 178 S HN 0.434 nan 8.310 nan 0.000 0.505 179 L N 4.008 125.188 121.223 -0.072 0.000 2.011 179 L HA -0.078 4.916 4.340 1.090 0.000 0.225 179 L C 2.436 179.195 176.870 -0.185 0.000 1.084 179 L CA 2.801 57.393 54.840 -0.414 0.000 0.791 179 L CB -1.494 40.330 42.059 -0.391 0.000 0.898 179 L HN 1.003 nan 8.230 nan 0.000 0.440 180 G N -2.612 106.115 108.800 -0.122 0.000 2.422 180 G HA2 -0.199 4.414 3.960 1.090 0.000 0.218 180 G HA3 -0.199 4.414 3.960 1.090 0.000 0.218 180 G C 1.563 176.452 174.900 -0.018 0.000 1.140 180 G CA 0.844 45.902 45.100 -0.069 0.000 0.775 180 G HN 0.502 nan 8.290 nan 0.000 0.545 181 S N 0.354 116.023 115.700 -0.052 0.000 2.383 181 S HA 0.014 5.138 4.470 1.090 0.000 0.227 181 S C 2.237 176.757 174.600 -0.133 0.000 1.026 181 S CA 0.634 58.783 58.200 -0.085 0.000 0.981 181 S CB -0.131 63.004 63.200 -0.109 0.000 0.818 181 S HN 0.401 nan 8.310 nan 0.000 0.472 182 I N -0.077 120.406 120.570 -0.145 0.000 2.286 182 I HA -0.156 4.668 4.170 1.090 0.000 0.245 182 I C 2.243 178.245 176.117 -0.192 0.000 1.104 182 I CA 1.241 62.405 61.300 -0.226 0.000 1.397 182 I CB -0.399 37.505 38.000 -0.160 0.000 1.072 182 I HN 0.254 nan 8.210 nan 0.000 0.417 183 Y N 1.955 122.147 120.300 -0.181 0.000 2.165 183 Y HA -0.287 4.932 4.550 1.115 0.000 0.286 183 Y C 2.660 178.535 175.900 -0.043 0.000 1.155 183 Y CA 2.184 60.237 58.100 -0.078 0.000 1.164 183 Y CB -0.551 37.907 38.460 -0.004 0.000 0.978 183 Y HN 0.061 nan 8.280 nan 0.000 0.513 184 T N 0.648 115.291 114.554 0.149 0.000 2.915 184 T HA -0.140 4.864 4.350 1.090 0.000 0.269 184 T C 1.927 176.627 174.700 -0.001 0.000 1.071 184 T CA 1.395 63.554 62.100 0.099 0.000 1.132 184 T CB -0.228 68.684 68.868 0.073 0.000 0.878 184 T HN 0.336 nan 8.240 nan 0.000 0.479 185 R N 0.645 121.070 120.500 -0.124 0.000 2.093 185 R HA 0.091 5.085 4.340 1.090 0.000 0.224 185 R C 2.106 178.310 176.300 -0.160 0.000 1.101 185 R CA 0.841 56.841 56.100 -0.167 0.000 0.979 185 R CB -0.209 29.932 30.300 -0.264 0.000 0.877 185 R HN 0.370 nan 8.270 nan 0.000 0.441 186 L N -1.215 119.722 121.223 -0.476 0.000 2.131 186 L HA -0.032 4.962 4.340 1.090 0.000 0.206 186 L C 1.377 177.820 176.870 -0.712 0.000 1.087 186 L CA 1.061 55.384 54.840 -0.861 0.000 0.767 186 L CB -0.180 40.880 42.059 -1.665 0.000 0.917 186 L HN 0.202 nan 8.230 nan 0.000 0.441 187 Y N -3.546 116.637 120.300 -0.193 0.000 2.430 187 Y HA 0.023 5.296 4.550 1.205 0.000 0.254 187 Y C 0.139 176.000 175.900 -0.064 0.000 1.088 187 Y CA -0.692 57.238 58.100 -0.284 0.000 1.267 187 Y CB 0.710 38.834 38.460 -0.561 0.000 1.204 187 Y HN 0.033 nan 8.280 nan 0.000 0.515 188 W N 1.193 122.458 121.300 -0.058 0.000 3.456 188 W HA -0.213 5.074 4.660 1.045 0.000 0.314 188 W C -0.740 175.794 176.519 0.025 0.000 1.192 188 W CA -0.317 57.016 57.345 -0.020 0.000 0.654 188 W CB -2.614 26.839 29.460 -0.011 0.000 2.251 188 W HN 0.180 nan 8.180 nan 0.000 1.360 189 Q N -0.150 119.805 119.800 0.257 0.000 2.377 189 Q HA 0.795 5.789 4.340 1.090 0.000 0.271 189 Q C 0.360 176.538 176.000 0.298 0.000 1.077 189 Q CA -0.534 55.413 55.803 0.240 0.000 0.820 189 Q CB 2.373 31.254 28.738 0.239 0.000 1.347 189 Q HN 0.041 nan 8.270 nan 0.000 0.444 190 A N 2.719 125.653 122.820 0.191 0.000 2.483 190 A HA 0.370 5.343 4.320 1.090 0.000 0.238 190 A C -2.133 175.522 177.584 0.118 0.000 1.070 190 A CA -0.641 51.477 52.037 0.135 0.000 0.770 190 A CB -0.558 18.476 19.000 0.057 0.000 1.008 190 A HN 0.383 nan 8.150 nan 0.000 0.497 191 P HA 0.342 nan 4.420 nan 0.000 0.274 191 P C -0.323 176.854 177.300 -0.205 0.000 1.246 191 P CA -0.185 62.651 63.100 -0.441 0.000 0.795 191 P CB 0.533 31.839 31.700 -0.657 0.000 1.006 192 T N -0.198 114.233 114.554 -0.206 0.000 2.875 192 T HA 0.258 5.262 4.350 1.090 0.000 0.284 192 T C -0.498 174.135 174.700 -0.112 0.000 0.995 192 T CA -0.655 61.379 62.100 -0.111 0.000 1.060 192 T CB -0.024 68.797 68.868 -0.079 0.000 0.967 192 T HN 0.504 nan 8.240 nan 0.000 0.476 193 D N 1.083 121.445 120.400 -0.064 0.000 2.956 193 D HA -0.134 5.160 4.640 1.090 0.000 0.240 193 D C -0.564 175.708 176.300 -0.048 0.000 1.141 193 D CA 0.370 54.345 54.000 -0.042 0.000 0.820 193 D CB -1.162 39.615 40.800 -0.038 0.000 0.988 193 D HN 0.528 nan 8.370 nan 0.000 0.417 194 S N 0.350 116.038 115.700 -0.020 0.000 2.510 194 S HA 0.037 5.160 4.470 1.090 0.000 0.279 194 S C 1.072 175.750 174.600 0.130 0.000 1.284 194 S CA -0.121 58.079 58.200 0.001 0.000 1.059 194 S CB 0.528 63.789 63.200 0.102 0.000 0.901 194 S HN 0.400 nan 8.310 nan 0.000 0.491 195 H N -0.951 118.094 119.070 -0.043 0.000 3.080 195 H HA -0.145 5.066 4.556 1.092 0.000 0.254 195 H C 0.299 175.619 175.328 -0.013 0.000 1.179 195 H CA 0.944 56.977 56.048 -0.025 0.000 1.144 195 H CB -1.876 27.870 29.762 -0.026 0.000 1.261 195 H HN 0.515 nan 8.280 nan 0.000 0.333 196 T N -0.227 114.366 114.554 0.065 0.000 2.856 196 T HA 0.484 5.488 4.350 1.090 0.000 0.292 196 T C 1.374 176.085 174.700 0.018 0.000 0.980 196 T CA 0.383 62.505 62.100 0.037 0.000 1.091 196 T CB 1.178 70.056 68.868 0.016 0.000 0.936 196 T HN 0.419 nan 8.240 nan 0.000 0.503 197 A N 3.404 126.242 122.820 0.030 0.000 1.933 197 A HA -0.082 4.892 4.320 1.090 0.000 0.218 197 A C 2.094 179.687 177.584 0.016 0.000 1.175 197 A CA 1.973 54.027 52.037 0.029 0.000 0.628 197 A CB -0.550 18.478 19.000 0.047 0.000 0.814 197 A HN 0.960 nan 8.150 nan 0.000 0.444 198 E N -0.513 119.693 120.200 0.010 0.000 2.072 198 E HA -0.073 4.931 4.350 1.090 0.000 0.191 198 E C 2.071 178.663 176.600 -0.015 0.000 0.985 198 E CA 0.961 57.364 56.400 0.005 0.000 0.801 198 E CB -0.469 29.233 29.700 0.004 0.000 0.750 198 E HN 0.480 nan 8.360 nan 0.000 0.452 199 G N 0.938 109.722 108.800 -0.027 0.000 2.446 199 G HA2 -0.299 4.315 3.960 1.090 0.000 0.217 199 G HA3 -0.299 4.315 3.960 1.090 0.000 0.217 199 G C 1.183 176.028 174.900 -0.092 0.000 1.168 199 G CA 1.174 46.239 45.100 -0.059 0.000 0.771 199 G HN 0.263 nan 8.290 nan 0.000 0.551 200 D N -0.042 120.307 120.400 -0.085 0.000 2.144 200 D HA -0.057 5.237 4.640 1.090 0.000 0.200 200 D C 2.738 179.000 176.300 -0.062 0.000 0.978 200 D CA 0.464 54.400 54.000 -0.107 0.000 0.833 200 D CB -0.337 40.398 40.800 -0.108 0.000 0.961 200 D HN 0.209 nan 8.370 nan 0.000 0.470 201 V N 0.942 120.847 119.914 -0.014 0.000 2.358 201 V HA -0.196 4.578 4.120 1.090 0.000 0.246 201 V C 2.598 178.666 176.094 -0.043 0.000 1.047 201 V CA 1.014 63.333 62.300 0.031 0.000 1.035 201 V CB -0.393 31.477 31.823 0.079 0.000 0.658 201 V HN 0.209 nan 8.190 nan 0.000 0.452 202 L N -0.315 120.874 121.223 -0.058 0.000 1.955 202 L HA -0.234 4.760 4.340 1.090 0.000 0.213 202 L C 2.693 179.500 176.870 -0.104 0.000 1.072 202 L CA 2.370 57.160 54.840 -0.084 0.000 0.755 202 L CB -1.250 40.767 42.059 -0.070 0.000 0.888 202 L HN 0.341 nan 8.230 nan 0.000 0.432 203 T N 0.405 114.875 114.554 -0.139 0.000 2.685 203 T HA -0.268 4.736 4.350 1.090 0.000 0.268 203 T C 1.772 176.438 174.700 -0.058 0.000 1.034 203 T CA 1.883 63.875 62.100 -0.180 0.000 1.149 203 T CB -0.419 68.242 68.868 -0.344 0.000 0.860 203 T HN 0.159 nan 8.240 nan 0.000 0.449 204 L N 0.779 121.948 121.223 -0.091 0.000 2.017 204 L HA 0.059 5.052 4.340 1.090 0.000 0.208 204 L C 2.240 179.015 176.870 -0.159 0.000 1.073 204 L CA 1.461 56.267 54.840 -0.057 0.000 0.745 204 L CB -0.765 41.320 42.059 0.042 0.000 0.894 204 L HN 0.254 nan 8.230 nan 0.000 0.432 205 L N -1.211 119.782 121.223 -0.384 0.000 2.013 205 L HA -0.290 4.704 4.340 1.090 0.000 0.212 205 L C 2.478 179.228 176.870 -0.201 0.000 1.073 205 L CA 1.960 56.430 54.840 -0.616 0.000 0.753 205 L CB -0.359 41.408 42.059 -0.485 0.000 0.890 205 L HN 0.364 nan 8.230 nan 0.000 0.432 206 S N 0.072 115.751 115.700 -0.035 0.000 2.382 206 S HA -0.194 4.930 4.470 1.090 0.000 0.228 206 S C 1.815 176.579 174.600 0.273 0.000 1.027 206 S CA 1.685 59.938 58.200 0.089 0.000 0.991 206 S CB -0.362 62.938 63.200 0.165 0.000 0.823 206 S HN 0.628 nan 8.310 nan 0.000 0.469 207 I N -0.988 119.748 120.570 0.278 0.000 2.439 207 I HA -0.073 4.751 4.170 1.090 0.000 0.251 207 I C 1.872 178.153 176.117 0.273 0.000 1.139 207 I CA 1.076 62.532 61.300 0.260 0.000 1.438 207 I CB -0.715 37.365 38.000 0.133 0.000 1.085 207 I HN 0.203 nan 8.210 nan 0.000 0.427 208 C N 1.237 120.657 119.300 0.201 0.000 2.446 208 C HA -0.019 5.095 4.460 1.090 0.000 0.279 208 C C 2.527 177.664 174.990 0.244 0.000 1.366 208 C CA 0.595 59.762 59.018 0.249 0.000 1.763 208 C CB -1.217 26.714 27.740 0.318 0.000 1.929 208 C HN 0.590 nan 8.230 nan 0.000 0.509 209 Q N -1.166 118.756 119.800 0.205 0.000 2.403 209 Q HA -0.086 4.907 4.340 1.090 0.000 0.203 209 Q C 1.612 177.771 176.000 0.264 0.000 0.932 209 Q CA 0.155 56.069 55.803 0.186 0.000 0.945 209 Q CB -0.037 28.765 28.738 0.108 0.000 1.045 209 Q HN 0.820 nan 8.270 nan 0.000 0.511 210 W N 2.192 123.575 121.300 0.138 0.000 2.353 210 W HA -0.109 4.512 4.660 -0.065 0.000 0.319 210 W C 0.093 176.655 176.519 0.072 0.000 1.207 210 W CA 1.139 58.559 57.345 0.124 0.000 1.291 210 W CB 0.372 29.858 29.460 0.043 0.000 1.159 210 W HN -0.283 nan 8.180 nan 0.000 0.478 211 K N 0.738 121.074 120.400 -0.108 0.000 2.562 211 K HA 0.143 5.117 4.320 1.090 0.000 0.206 211 K C -1.895 174.686 176.600 -0.032 0.000 1.033 211 K CA -1.432 54.693 56.287 -0.269 0.000 1.029 211 K CB 1.838 34.062 32.500 -0.460 0.000 1.393 211 K HN -0.067 nan 8.250 nan 0.000 0.539 212 P HA -0.167 nan 4.420 nan 0.000 0.220 212 P C 0.695 178.045 177.300 0.083 0.000 1.152 212 P CA 1.071 64.223 63.100 0.086 0.000 0.812 212 P CB 0.486 32.238 31.700 0.087 0.000 0.792 213 Q N 0.263 120.088 119.800 0.042 0.000 2.079 213 Q HA -0.028 4.966 4.340 1.090 0.000 0.200 213 Q C 2.390 178.438 176.000 0.078 0.000 0.974 213 Q CA 1.774 57.609 55.803 0.055 0.000 0.840 213 Q CB -1.350 27.405 28.738 0.028 0.000 0.898 213 Q HN 0.240 nan 8.270 nan 0.000 0.430 214 A N 0.964 123.817 122.820 0.056 0.000 1.969 214 A HA -0.107 4.867 4.320 1.090 0.000 0.218 214 A C 2.183 179.869 177.584 0.170 0.000 1.169 214 A CA 1.060 53.151 52.037 0.089 0.000 0.635 214 A CB -0.625 18.393 19.000 0.030 0.000 0.810 214 A HN 0.317 nan 8.150 nan 0.000 0.445 215 L N -0.574 120.747 121.223 0.163 0.000 2.056 215 L HA -0.094 4.900 4.340 1.090 0.000 0.207 215 L C 2.340 179.385 176.870 0.291 0.000 1.078 215 L CA 1.440 56.421 54.840 0.235 0.000 0.749 215 L CB -0.242 41.952 42.059 0.225 0.000 0.901 215 L HN 0.397 nan 8.230 nan 0.000 0.433 216 L N -0.850 120.506 121.223 0.222 0.000 1.989 216 L HA -0.254 4.740 4.340 1.090 0.000 0.211 216 L C 2.800 179.792 176.870 0.205 0.000 1.071 216 L CA 1.329 56.289 54.840 0.199 0.000 0.749 216 L CB -0.611 41.538 42.059 0.149 0.000 0.890 216 L HN 0.429 nan 8.230 nan 0.000 0.431 217 Q N -0.715 119.202 119.800 0.195 0.000 1.998 217 Q HA -0.318 4.676 4.340 1.090 0.000 0.209 217 Q C 1.967 178.101 176.000 0.224 0.000 1.002 217 Q CA 2.676 58.587 55.803 0.180 0.000 0.858 217 Q CB -0.675 28.162 28.738 0.165 0.000 0.932 217 Q HN 0.569 nan 8.270 nan 0.000 0.416 218 W N 0.488 121.871 121.300 0.138 0.000 2.290 218 W HA -0.264 5.064 4.660 1.112 0.000 0.311 218 W C 2.157 178.833 176.519 0.262 0.000 1.238 218 W CA 1.942 59.415 57.345 0.213 0.000 1.255 218 W CB -0.352 29.180 29.460 0.120 0.000 1.145 218 W HN -0.024 nan 8.180 nan 0.000 0.506 219 V N 0.265 120.421 119.914 0.404 0.000 2.515 219 V HA -0.271 4.503 4.120 1.090 0.000 0.250 219 V C 1.730 177.837 176.094 0.021 0.000 1.058 219 V CA 2.283 64.741 62.300 0.263 0.000 1.064 219 V CB -0.755 31.232 31.823 0.273 0.000 0.675 219 V HN 0.052 nan 8.190 nan 0.000 0.461 220 D N -0.319 120.079 120.400 -0.002 0.000 2.194 220 D HA -0.096 5.197 4.640 1.090 0.000 0.204 220 D C 2.231 178.395 176.300 -0.227 0.000 0.964 220 D CA 0.831 54.769 54.000 -0.105 0.000 0.846 220 D CB -0.014 40.744 40.800 -0.070 0.000 0.962 220 D HN 0.518 nan 8.370 nan 0.000 0.490 221 E N -0.762 119.278 120.200 -0.268 0.000 2.152 221 E HA -0.110 4.894 4.350 1.090 0.000 0.192 221 E C 1.074 177.181 176.600 -0.821 0.000 0.983 221 E CA 0.824 56.907 56.400 -0.528 0.000 0.818 221 E CB 0.110 29.488 29.700 -0.538 0.000 0.758 221 E HN 0.454 nan 8.360 nan 0.000 0.467 222 H N -1.010 117.746 119.070 -0.524 0.000 3.058 222 H HA 0.349 5.561 4.556 1.093 0.000 0.258 222 H C 0.049 175.232 175.328 -0.242 0.000 1.015 222 H CA 0.188 55.914 56.048 -0.537 0.000 1.210 222 H CB 0.570 29.624 29.762 -1.181 0.000 1.481 222 H HN 0.015 nan 8.280 nan 0.000 0.492 223 A N 2.555 125.325 122.820 -0.084 0.000 2.598 223 A HA 0.080 5.054 4.320 1.090 0.000 0.239 223 A C 0.662 178.315 177.584 0.114 0.000 1.032 223 A CA 0.381 52.429 52.037 0.019 0.000 0.760 223 A CB -0.284 18.667 19.000 -0.082 0.000 0.946 223 A HN 0.626 nan 8.150 nan 0.000 0.512 224 R N 2.081 122.680 120.500 0.164 0.000 2.795 224 R HA 0.673 5.667 4.340 1.090 0.000 0.275 224 R C -3.308 173.111 176.300 0.197 0.000 0.981 224 R CA -2.239 53.983 56.100 0.203 0.000 0.917 224 R CB 0.995 31.370 30.300 0.126 0.000 1.202 224 R HN 0.317 nan 8.270 nan 0.000 0.469 225 P HA -0.075 nan 4.420 nan 0.000 0.264 225 P C -0.483 176.748 177.300 -0.115 0.000 1.183 225 P CA 0.161 63.188 63.100 -0.121 0.000 0.763 225 P CB 0.162 31.797 31.700 -0.108 0.000 0.807 226 F N 3.324 123.091 119.950 -0.305 0.000 2.293 226 F HA -0.160 5.020 4.527 1.088 0.000 0.297 226 F C 2.238 177.935 175.800 -0.173 0.000 1.089 226 F CA 1.679 59.529 58.000 -0.251 0.000 1.377 226 F CB -0.222 38.610 39.000 -0.280 0.000 1.051 226 F HN 0.293 nan 8.300 nan 0.000 0.511 227 S N -0.858 114.803 115.700 -0.065 0.000 2.402 227 S HA -0.276 4.848 4.470 1.090 0.000 0.233 227 S C 2.048 176.561 174.600 -0.145 0.000 1.030 227 S CA 1.697 59.844 58.200 -0.088 0.000 1.003 227 S CB -1.628 61.529 63.200 -0.071 0.000 0.813 227 S HN 0.589 nan 8.310 nan 0.000 0.477 228 T N -0.311 114.153 114.554 -0.151 0.000 3.023 228 T HA 0.160 5.164 4.350 1.090 0.000 0.266 228 T C 0.707 175.299 174.700 -0.180 0.000 1.093 228 T CA 0.298 62.322 62.100 -0.127 0.000 1.129 228 T CB -0.879 67.947 68.868 -0.070 0.000 0.899 228 T HN 0.204 nan 8.240 nan 0.000 0.491 229 V N 3.022 122.744 119.914 -0.320 0.000 2.493 229 V HA 0.096 4.870 4.120 1.090 0.000 0.292 229 V C 0.613 176.543 176.094 -0.273 0.000 1.016 229 V CA -0.121 61.971 62.300 -0.348 0.000 1.097 229 V CB -0.096 31.324 31.823 -0.671 0.000 0.947 229 V HN 0.473 nan 8.190 nan 0.000 0.479 230 K N 6.479 126.781 120.400 -0.163 0.000 2.350 230 K HA 0.278 5.252 4.320 1.090 0.000 0.279 230 K C -2.196 174.322 176.600 -0.136 0.000 1.027 230 K CA -1.249 54.964 56.287 -0.124 0.000 0.969 230 K CB 0.380 32.837 32.500 -0.072 0.000 0.954 230 K HN 0.429 nan 8.250 nan 0.000 0.474 234 G N -0.519 108.390 108.800 0.182 0.000 2.956 234 G HA2 -0.018 4.596 3.960 1.090 0.000 0.210 234 G HA3 -0.018 4.596 3.960 1.090 0.000 0.210 234 G C 0.868 175.783 174.900 0.024 0.000 1.316 234 G CA 0.719 45.870 45.100 0.085 0.000 0.819 234 G HN 1.983 nan 8.290 nan 0.000 0.544 235 T N 0.000 114.543 114.554 -0.018 0.000 3.816 235 T HA 0.000 5.004 4.350 1.090 0.000 0.228 235 T CA 0.000 62.087 62.100 -0.021 0.000 1.349 235 T CB 0.000 68.847 68.868 -0.035 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658