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 2x7l_1_A DATA FIRST_RESID 1 DATA SEQUENCE QEQLVESGGR LVTPGTALTL TcKVSGFSLS GFWLNWVRQA PGKGLEWVGA DATA SEQUENCE IYRGSGSEWY ASWAKGRFTI SDTSTTVTLK LTSPTTEDTA TYFcAADTTD DATA SEQUENCE NGYFTIWGPG TLVTVSSAST KGPSVFPLAP SAKSTSGGTA ALGcLVKDYF DATA SEQUENCE PEPVTVSWNS GALTSGVHTF PAVLQSSGLY SLSSVVTVPS SSLGTQTYIc DATA SEQUENCE NVNHKPSNTK VDKKAEPKSC D VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.872 176.000 -0.214 0.000 1.003 1 Q CA 0.000 55.721 55.803 -0.136 0.000 1.022 1 Q CB 0.000 28.674 28.738 -0.108 0.000 1.108 2 E N 1.393 121.367 120.200 -0.375 0.000 2.422 2 E HA 0.206 4.555 4.350 -0.003 0.000 0.260 2 E C -0.047 176.299 176.600 -0.424 0.000 1.108 2 E CA 0.688 56.651 56.400 -0.728 0.000 0.943 2 E CB 0.584 29.497 29.700 -1.311 0.000 0.961 2 E HN 0.038 nan 8.360 nan 0.000 0.443 3 Q N 0.710 120.318 119.800 -0.320 0.000 2.578 3 Q HA 0.479 4.818 4.340 -0.003 0.000 0.284 3 Q C -2.004 174.094 176.000 0.163 0.000 0.960 3 Q CA -0.580 55.210 55.803 -0.021 0.000 0.809 3 Q CB 1.378 30.109 28.738 -0.012 0.000 1.462 3 Q HN 0.422 nan 8.270 nan 0.000 0.392 4 L N 1.267 122.581 121.223 0.153 0.000 2.482 4 L HA 0.757 5.095 4.340 -0.003 0.000 0.263 4 L C -1.288 175.648 176.870 0.111 0.000 0.957 4 L CA -0.900 54.030 54.840 0.149 0.000 0.836 4 L CB 2.396 44.532 42.059 0.128 0.000 1.324 4 L HN 0.333 nan 8.230 nan 0.000 0.406 5 V N 1.288 121.257 119.914 0.093 0.000 2.623 5 V HA 0.485 4.604 4.120 -0.003 0.000 0.304 5 V C -0.728 175.420 176.094 0.090 0.000 1.054 5 V CA -0.710 61.639 62.300 0.083 0.000 0.882 5 V CB 1.941 33.806 31.823 0.069 0.000 1.002 5 V HN 0.770 nan 8.190 nan 0.000 0.424 6 E N 3.011 123.269 120.200 0.097 0.000 2.212 6 E HA 0.829 5.178 4.350 -0.003 0.000 0.270 6 E C -0.590 176.077 176.600 0.111 0.000 0.956 6 E CA -0.633 55.858 56.400 0.151 0.000 0.825 6 E CB 2.355 32.206 29.700 0.251 0.000 1.167 6 E HN 0.692 nan 8.360 nan 0.000 0.400 7 S N -1.037 114.734 115.700 0.117 0.000 2.720 7 S HA 0.749 5.218 4.470 -0.003 0.000 0.287 7 S C 0.688 175.312 174.600 0.040 0.000 1.168 7 S CA -0.406 57.830 58.200 0.060 0.000 0.832 7 S CB 1.402 64.628 63.200 0.043 0.000 1.166 7 S HN 1.142 nan 8.310 nan 0.000 0.493 8 G N -0.389 108.413 108.800 0.003 0.000 2.213 8 G HA2 -0.036 3.922 3.960 -0.003 0.000 0.236 8 G HA3 -0.036 3.922 3.960 -0.003 0.000 0.236 8 G C 0.568 175.438 174.900 -0.050 0.000 0.991 8 G CA -0.057 45.024 45.100 -0.031 0.000 0.629 8 G HN 1.631 nan 8.290 nan 0.000 0.517 9 G N 0.420 109.203 108.800 -0.029 0.000 2.346 9 G HA2 0.498 4.456 3.960 -0.003 0.000 0.275 9 G HA3 0.498 4.456 3.960 -0.003 0.000 0.275 9 G C 0.047 174.928 174.900 -0.032 0.000 1.190 9 G CA 0.834 45.918 45.100 -0.027 0.000 1.015 9 G HN 0.720 nan 8.290 nan 0.000 0.441 10 R N 2.548 123.022 120.500 -0.043 0.000 2.710 10 R HA 0.331 4.670 4.340 -0.003 0.000 0.270 10 R C -0.919 175.354 176.300 -0.044 0.000 1.021 10 R CA -1.054 55.018 56.100 -0.047 0.000 0.889 10 R CB 1.399 31.672 30.300 -0.046 0.000 1.243 10 R HN 0.432 nan 8.270 nan 0.000 0.464 11 L N 5.168 126.358 121.223 -0.055 0.000 2.477 11 L HA 0.264 4.603 4.340 -0.003 0.000 0.272 11 L C -0.833 176.039 176.870 0.005 0.000 1.157 11 L CA 0.416 55.234 54.840 -0.036 0.000 0.889 11 L CB 0.589 42.606 42.059 -0.070 0.000 1.158 11 L HN 0.542 nan 8.230 nan 0.000 0.473 12 V N 1.763 121.691 119.914 0.023 0.000 3.040 12 V HA 0.657 4.775 4.120 -0.003 0.000 0.312 12 V C 0.271 176.393 176.094 0.046 0.000 1.115 12 V CA -0.748 61.564 62.300 0.020 0.000 0.998 12 V CB 1.580 33.395 31.823 -0.014 0.000 1.042 12 V HN 0.813 nan 8.190 nan 0.000 0.433 13 T N 1.112 115.688 114.554 0.037 0.000 2.828 13 T HA 0.520 4.869 4.350 -0.003 0.000 0.290 13 T C -2.621 172.095 174.700 0.027 0.000 1.019 13 T CA -1.251 60.874 62.100 0.042 0.000 1.031 13 T CB 0.555 69.441 68.868 0.030 0.000 1.001 13 T HN 0.721 nan 8.240 nan 0.000 0.531 14 P HA 0.350 nan 4.420 nan 0.000 0.275 14 P C 1.177 178.479 177.300 0.003 0.000 1.228 14 P CA 0.506 63.619 63.100 0.022 0.000 0.786 14 P CB 0.387 32.106 31.700 0.031 0.000 0.927 15 G N 1.552 110.346 108.800 -0.010 0.000 2.304 15 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.252 15 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.252 15 G C 0.413 175.289 174.900 -0.040 0.000 1.014 15 G CA 0.552 45.637 45.100 -0.025 0.000 0.619 15 G HN 0.856 nan 8.290 nan 0.000 0.525 16 T N 0.030 114.563 114.554 -0.034 0.000 2.848 16 T HA 0.679 5.028 4.350 -0.003 0.000 0.283 16 T C 0.671 175.331 174.700 -0.065 0.000 0.919 16 T CA 0.699 62.774 62.100 -0.041 0.000 1.071 16 T CB 1.051 69.905 68.868 -0.024 0.000 0.912 16 T HN 1.780 nan 8.240 nan 0.000 0.570 17 A N 4.760 127.529 122.820 -0.084 0.000 2.540 17 A HA 0.508 4.827 4.320 -0.003 0.000 0.239 17 A C 0.121 177.633 177.584 -0.119 0.000 1.061 17 A CA -0.478 51.488 52.037 -0.119 0.000 0.758 17 A CB -0.073 18.854 19.000 -0.121 0.000 0.991 17 A HN 1.029 nan 8.150 nan 0.000 0.502 18 L N 1.993 123.122 121.223 -0.156 0.000 2.323 18 L HA 0.784 5.123 4.340 -0.003 0.000 0.265 18 L C -0.425 176.330 176.870 -0.192 0.000 1.012 18 L CA -0.353 54.394 54.840 -0.155 0.000 0.820 18 L CB 2.492 44.453 42.059 -0.164 0.000 1.334 18 L HN 0.668 nan 8.230 nan 0.000 0.427 19 T N 3.455 117.907 114.554 -0.169 0.000 2.881 19 T HA 0.501 4.850 4.350 -0.003 0.000 0.291 19 T C -0.542 174.051 174.700 -0.178 0.000 0.990 19 T CA -0.385 61.607 62.100 -0.180 0.000 0.976 19 T CB 1.192 69.984 68.868 -0.126 0.000 0.970 19 T HN 0.323 nan 8.240 nan 0.000 0.438 20 L N 2.683 123.751 121.223 -0.260 0.000 2.360 20 L HA 0.796 5.134 4.340 -0.003 0.000 0.271 20 L C 0.796 177.613 176.870 -0.089 0.000 1.057 20 L CA -0.711 53.992 54.840 -0.228 0.000 0.803 20 L CB 1.480 43.262 42.059 -0.462 0.000 1.207 20 L HN 0.703 nan 8.230 nan 0.000 0.445 21 T N -0.635 113.975 114.554 0.094 0.000 2.893 21 T HA 0.462 4.810 4.350 -0.003 0.000 0.293 21 T C -1.147 173.748 174.700 0.325 0.000 1.027 21 T CA -0.682 61.532 62.100 0.190 0.000 0.988 21 T CB 1.602 70.526 68.868 0.092 0.000 1.043 21 T HN 0.695 nan 8.240 nan 0.000 0.461 22 c N 4.943 123.731 118.600 0.314 0.000 2.346 22 c HA 0.621 5.190 4.570 -0.003 0.000 0.326 22 c C -0.175 173.979 174.090 0.108 0.000 1.224 22 c CA -0.739 55.701 56.329 0.185 0.000 1.408 22 c CB -0.379 42.147 42.510 0.027 0.000 2.089 22 c HN 1.046 nan 8.230 nan 0.000 0.456 23 K N 5.425 125.883 120.400 0.095 0.000 2.127 23 K HA 0.329 4.648 4.320 -0.003 0.000 0.261 23 K C -0.227 176.442 176.600 0.115 0.000 1.129 23 K CA -0.192 56.149 56.287 0.089 0.000 0.993 23 K CB 0.369 32.916 32.500 0.078 0.000 1.410 23 K HN 0.588 nan 8.250 nan 0.000 0.380 24 V N 2.537 122.525 119.914 0.124 0.000 2.521 24 V HA 0.100 4.218 4.120 -0.003 0.000 0.286 24 V C 0.079 176.336 176.094 0.272 0.000 1.034 24 V CA -0.227 62.205 62.300 0.221 0.000 1.045 24 V CB 0.483 32.384 31.823 0.130 0.000 0.974 24 V HN 0.811 nan 8.190 nan 0.000 0.480 25 S N 2.336 118.253 115.700 0.361 0.000 2.652 25 S HA 0.679 5.148 4.470 -0.003 0.000 0.273 25 S C 0.274 174.883 174.600 0.015 0.000 1.172 25 S CA -0.068 58.243 58.200 0.185 0.000 1.009 25 S CB 1.378 64.635 63.200 0.095 0.000 1.094 25 S HN 1.782 nan 8.310 nan 0.000 0.471 26 G N 0.971 109.770 108.800 -0.003 0.000 2.184 26 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.206 26 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.206 26 G C -0.349 174.409 174.900 -0.238 0.000 0.995 26 G CA -0.741 44.267 45.100 -0.153 0.000 0.651 26 G HN 0.676 nan 8.290 nan 0.000 0.511 27 F N 2.845 122.804 119.950 0.015 0.000 2.468 27 F HA 0.397 4.923 4.527 -0.002 0.000 0.356 27 F C 1.980 177.803 175.800 0.038 0.000 1.167 27 F CA 0.406 58.408 58.000 0.003 0.000 1.135 27 F CB 1.207 40.241 39.000 0.056 0.000 1.197 27 F HN 0.184 nan 8.300 nan 0.000 0.569 28 S N 4.032 119.800 115.700 0.113 0.000 2.374 28 S HA -0.197 4.272 4.470 -0.003 0.000 0.227 28 S C 0.800 175.476 174.600 0.125 0.000 1.037 28 S CA 0.616 58.868 58.200 0.087 0.000 1.024 28 S CB -1.016 62.209 63.200 0.041 0.000 0.861 28 S HN 0.520 nan 8.310 nan 0.000 0.456 29 L N 2.116 123.440 121.223 0.167 0.000 2.455 29 L HA 0.394 4.733 4.340 -0.003 0.000 0.272 29 L C 1.469 178.479 176.870 0.233 0.000 1.174 29 L CA -0.175 54.775 54.840 0.184 0.000 0.869 29 L CB -0.130 42.035 42.059 0.176 0.000 1.130 29 L HN 0.246 nan 8.230 nan 0.000 0.474 30 S N 2.869 118.657 115.700 0.147 0.000 2.404 30 S HA 0.011 4.479 4.470 -0.003 0.000 0.216 30 S C 0.927 175.537 174.600 0.016 0.000 1.039 30 S CA 0.434 58.684 58.200 0.084 0.000 1.062 30 S CB -0.988 62.247 63.200 0.059 0.000 1.046 30 S HN 0.939 nan 8.310 nan 0.000 0.415 31 G N 0.718 109.526 108.800 0.014 0.000 2.420 31 G HA2 0.651 4.609 3.960 -0.003 0.000 0.331 31 G HA3 0.651 4.609 3.960 -0.003 0.000 0.331 31 G C -0.804 173.957 174.900 -0.232 0.000 1.168 31 G CA -1.002 44.005 45.100 -0.156 0.000 0.936 31 G HN 0.706 nan 8.290 nan 0.000 0.479 32 F N -1.646 117.819 119.950 -0.809 0.000 3.052 32 F HA 0.669 5.195 4.527 -0.002 0.000 0.323 32 F C -1.780 173.301 175.800 -1.198 0.000 1.178 32 F CA -2.438 54.956 58.000 -1.009 0.000 0.892 32 F CB 1.035 39.755 39.000 -0.467 0.000 1.416 32 F HN 0.434 nan 8.300 nan 0.000 0.488 33 W N 2.336 123.443 121.300 -0.322 0.000 2.338 33 W HA 0.664 5.323 4.660 -0.003 0.000 0.307 33 W C -1.067 175.372 176.519 -0.135 0.000 1.167 33 W CA -0.531 56.665 57.345 -0.249 0.000 1.208 33 W CB 1.629 31.025 29.460 -0.108 0.000 1.228 33 W HN 0.469 nan 8.180 nan 0.000 0.499 34 L N 5.889 127.139 121.223 0.044 0.000 2.342 34 L HA 0.393 4.731 4.340 -0.003 0.000 0.276 34 L C -0.516 176.235 176.870 -0.199 0.000 0.997 34 L CA -0.205 54.552 54.840 -0.138 0.000 0.838 34 L CB 0.357 42.282 42.059 -0.223 0.000 1.224 34 L HN 0.393 nan 8.230 nan 0.000 0.416 35 N N 3.401 121.842 118.700 -0.431 0.000 2.456 35 N HA 0.337 5.075 4.740 -0.003 0.000 0.296 35 N C -1.569 173.595 175.510 -0.577 0.000 1.102 35 N CA -0.521 52.262 53.050 -0.445 0.000 0.924 35 N CB 1.413 39.567 38.487 -0.555 0.000 1.186 35 N HN 0.415 nan 8.380 nan 0.000 0.492 36 W N 1.018 122.155 121.300 -0.272 0.000 2.376 36 W HA 0.444 5.103 4.660 -0.002 0.000 0.312 36 W C -0.561 175.929 176.519 -0.050 0.000 1.060 36 W CA -0.566 56.725 57.345 -0.090 0.000 1.221 36 W CB 1.230 30.669 29.460 -0.036 0.000 1.281 36 W HN 0.024 nan 8.180 nan 0.000 0.456 37 V N 5.321 125.467 119.914 0.386 0.000 2.444 37 V HA 0.478 4.596 4.120 -0.003 0.000 0.294 37 V C 0.110 176.479 176.094 0.458 0.000 1.022 37 V CA -1.212 61.343 62.300 0.425 0.000 0.850 37 V CB 1.168 33.299 31.823 0.513 0.000 0.992 37 V HN 0.582 nan 8.190 nan 0.000 0.426 38 R N 3.736 124.375 120.500 0.231 0.000 2.607 38 R HA 0.794 5.132 4.340 -0.003 0.000 0.261 38 R C -0.598 175.745 176.300 0.072 0.000 1.051 38 R CA -0.815 55.255 56.100 -0.051 0.000 1.110 38 R CB 1.616 31.503 30.300 -0.688 0.000 1.158 38 R HN 0.632 nan 8.270 nan 0.000 0.543 39 Q N 1.357 121.190 119.800 0.054 0.000 2.759 39 Q HA 0.338 4.676 4.340 -0.003 0.000 0.225 39 Q C -1.426 174.612 176.000 0.064 0.000 0.823 39 Q CA -0.382 55.473 55.803 0.086 0.000 0.828 39 Q CB 1.736 30.575 28.738 0.168 0.000 1.425 39 Q HN 0.887 nan 8.270 nan 0.000 0.449 40 A N 4.007 126.837 122.820 0.017 0.000 2.387 40 A HA 0.447 4.766 4.320 -0.003 0.000 0.251 40 A C -2.085 175.537 177.584 0.062 0.000 1.113 40 A CA -0.785 51.275 52.037 0.038 0.000 0.794 40 A CB -0.362 18.650 19.000 0.019 0.000 1.069 40 A HN 0.627 nan 8.150 nan 0.000 0.506 41 P HA 0.093 nan 4.420 nan 0.000 0.257 41 P C 0.641 177.981 177.300 0.066 0.000 1.189 41 P CA 1.624 64.778 63.100 0.089 0.000 0.780 41 P CB -0.238 31.532 31.700 0.116 0.000 0.772 42 G N 2.629 111.466 108.800 0.061 0.000 2.323 42 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.292 42 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.292 42 G C 0.102 175.017 174.900 0.026 0.000 1.040 42 G CA 0.078 45.203 45.100 0.042 0.000 0.942 42 G HN 0.547 nan 8.290 nan 0.000 0.506 43 K N -0.810 119.604 120.400 0.023 0.000 2.279 43 K HA 0.734 5.052 4.320 -0.003 0.000 0.238 43 K C 0.889 177.490 176.600 0.001 0.000 1.084 43 K CA -0.223 56.068 56.287 0.007 0.000 0.885 43 K CB 1.141 33.641 32.500 -0.000 0.000 1.319 43 K HN 0.314 nan 8.250 nan 0.000 0.494 44 G N 0.282 109.078 108.800 -0.007 0.000 2.547 44 G HA2 0.435 4.393 3.960 -0.003 0.000 0.291 44 G HA3 0.435 4.393 3.960 -0.003 0.000 0.291 44 G C -0.236 174.667 174.900 0.005 0.000 1.211 44 G CA -0.724 44.371 45.100 -0.008 0.000 0.950 44 G HN 0.297 nan 8.290 nan 0.000 0.504 45 L N 0.167 121.399 121.223 0.015 0.000 2.380 45 L HA 0.312 4.651 4.340 -0.003 0.000 0.273 45 L C 0.080 177.021 176.870 0.119 0.000 1.138 45 L CA 0.157 55.035 54.840 0.064 0.000 0.832 45 L CB 0.709 42.806 42.059 0.063 0.000 1.124 45 L HN 0.506 nan 8.230 nan 0.000 0.454 46 E N 2.298 122.607 120.200 0.182 0.000 2.241 46 E HA 0.139 4.488 4.350 -0.003 0.000 0.263 46 E C -1.436 175.442 176.600 0.465 0.000 0.882 46 E CA -0.624 55.937 56.400 0.268 0.000 0.769 46 E CB 1.845 31.614 29.700 0.114 0.000 1.185 46 E HN 0.440 nan 8.360 nan 0.000 0.415 47 W N 4.678 126.169 121.300 0.320 0.000 2.303 47 W HA 0.154 4.813 4.660 -0.003 0.000 0.318 47 W C 0.048 176.758 176.519 0.319 0.000 1.362 47 W CA -0.078 57.450 57.345 0.306 0.000 1.234 47 W CB 0.705 30.310 29.460 0.242 0.000 1.248 47 W HN 0.374 nan 8.180 nan 0.000 0.546 48 V N 5.787 125.591 119.914 -0.184 0.000 2.575 48 V HA 0.425 4.543 4.120 -0.003 0.000 0.242 48 V C 1.176 176.634 176.094 -1.059 0.000 1.045 48 V CA 1.182 63.169 62.300 -0.523 0.000 1.065 48 V CB -0.893 30.769 31.823 -0.268 0.000 0.717 48 V HN 0.866 nan 8.190 nan 0.000 0.467 49 G N -1.509 106.353 108.800 -1.562 0.000 2.321 49 G HA2 0.710 4.669 3.960 -0.003 0.000 0.296 49 G HA3 0.710 4.669 3.960 -0.003 0.000 0.296 49 G C -1.701 172.637 174.900 -0.936 0.000 1.287 49 G CA 0.210 44.343 45.100 -1.613 0.000 0.846 49 G HN 0.782 nan 8.290 nan 0.000 0.508 50 A N -1.158 121.507 122.820 -0.257 0.000 2.599 50 A HA 0.878 5.196 4.320 -0.003 0.000 0.290 50 A C -1.804 175.976 177.584 0.326 0.000 1.101 50 A CA -0.372 51.768 52.037 0.172 0.000 0.674 50 A CB 1.495 20.765 19.000 0.451 0.000 1.277 50 A HN 1.768 nan 8.150 nan 0.000 0.419 51 I N -0.242 120.554 120.570 0.377 0.000 2.656 51 I HA 0.449 4.617 4.170 -0.003 0.000 0.292 51 I C -1.854 174.211 176.117 -0.086 0.000 1.144 51 I CA -0.611 60.810 61.300 0.201 0.000 1.038 51 I CB 1.855 39.876 38.000 0.033 0.000 1.244 51 I HN 0.757 nan 8.210 nan 0.000 0.420 52 Y N 7.109 127.149 120.300 -0.433 0.000 2.404 52 Y HA 0.339 4.887 4.550 -0.003 0.000 0.344 52 Y C 1.363 176.988 175.900 -0.458 0.000 0.995 52 Y CA 0.101 57.731 58.100 -0.782 0.000 1.201 52 Y CB 0.784 38.665 38.460 -0.966 0.000 1.151 52 Y HN 0.593 nan 8.280 nan 0.000 0.517 53 R N 2.719 122.842 120.500 -0.629 0.000 2.132 53 R HA -0.233 4.106 4.340 -0.003 0.000 0.233 53 R C 2.179 178.356 176.300 -0.204 0.000 1.125 53 R CA 1.954 57.762 56.100 -0.487 0.000 0.914 53 R CB -0.907 28.872 30.300 -0.869 0.000 0.845 53 R HN 1.013 nan 8.270 nan 0.000 0.431 54 G N 0.290 109.047 108.800 -0.072 0.000 2.499 54 G HA2 -0.255 3.704 3.960 -0.003 0.000 0.221 54 G HA3 -0.255 3.704 3.960 -0.003 0.000 0.221 54 G C 0.831 175.711 174.900 -0.033 0.000 1.109 54 G CA 1.126 46.209 45.100 -0.028 0.000 0.749 54 G HN 0.508 nan 8.290 nan 0.000 0.568 55 S N -1.462 114.226 115.700 -0.020 0.000 2.589 55 S HA 0.624 5.092 4.470 -0.003 0.000 0.272 55 S C 0.833 175.408 174.600 -0.042 0.000 1.096 55 S CA 0.061 58.236 58.200 -0.042 0.000 0.985 55 S CB 1.474 64.639 63.200 -0.058 0.000 1.278 55 S HN 0.486 nan 8.310 nan 0.000 0.528 56 G N 0.226 109.003 108.800 -0.038 0.000 4.432 56 G HA2 0.386 4.345 3.960 -0.003 0.000 0.294 56 G HA3 0.386 4.345 3.960 -0.003 0.000 0.294 56 G C -0.368 174.506 174.900 -0.043 0.000 1.141 56 G CA -0.306 44.771 45.100 -0.038 0.000 0.895 56 G HN 0.538 nan 8.290 nan 0.000 0.548 57 S N 0.910 116.601 115.700 -0.016 0.000 2.681 57 S HA 0.263 4.731 4.470 -0.003 0.000 0.313 57 S C 0.119 174.731 174.600 0.020 0.000 1.137 57 S CA -0.295 57.911 58.200 0.012 0.000 1.045 57 S CB 0.202 63.526 63.200 0.206 0.000 1.208 57 S HN 0.501 nan 8.310 nan 0.000 0.523 58 E N 2.777 122.859 120.200 -0.197 0.000 2.200 58 E HA 0.283 4.632 4.350 -0.003 0.000 0.283 58 E C -1.252 175.042 176.600 -0.511 0.000 1.015 58 E CA -0.216 56.037 56.400 -0.246 0.000 0.819 58 E CB 0.896 30.521 29.700 -0.124 0.000 1.081 58 E HN 0.547 nan 8.360 nan 0.000 0.397 59 W N 2.884 124.073 121.300 -0.184 0.000 2.715 59 W HA 0.363 5.022 4.660 -0.001 0.000 0.331 59 W C -0.889 175.437 176.519 -0.321 0.000 1.031 59 W CA -0.520 56.815 57.345 -0.017 0.000 1.237 59 W CB 0.869 30.491 29.460 0.270 0.000 1.378 59 W HN 0.507 nan 8.180 nan 0.000 0.454 60 Y N 1.285 121.738 120.300 0.254 0.000 2.675 60 Y HA 0.832 5.380 4.550 -0.003 0.000 0.328 60 Y C 0.549 176.539 175.900 0.150 0.000 1.092 60 Y CA -1.578 56.497 58.100 -0.040 0.000 1.190 60 Y CB 1.058 39.447 38.460 -0.119 0.000 1.350 60 Y HN 0.412 nan 8.280 nan 0.000 0.525 61 A N -0.256 122.591 122.820 0.045 0.000 2.299 61 A HA 0.481 4.800 4.320 -0.003 0.000 0.332 61 A C 0.958 178.487 177.584 -0.092 0.000 1.131 61 A CA -0.053 52.043 52.037 0.099 0.000 0.844 61 A CB 0.349 19.339 19.000 -0.018 0.000 1.251 61 A HN 0.871 nan 8.150 nan 0.000 0.486 62 S N 0.689 116.439 115.700 0.082 0.000 2.393 62 S HA -0.283 4.186 4.470 -0.003 0.000 0.234 62 S C 1.708 176.390 174.600 0.137 0.000 1.064 62 S CA 2.175 60.459 58.200 0.140 0.000 1.088 62 S CB -0.950 62.385 63.200 0.225 0.000 0.939 62 S HN 0.981 nan 8.310 nan 0.000 0.448 63 W N 2.239 123.612 121.300 0.122 0.000 2.444 63 W HA 0.336 4.995 4.660 -0.002 0.000 0.308 63 W C 2.507 179.090 176.519 0.106 0.000 1.183 63 W CA 0.471 57.877 57.345 0.102 0.000 1.340 63 W CB -1.453 28.062 29.460 0.092 0.000 1.138 63 W HN 0.409 nan 8.180 nan 0.000 0.510 64 A N 2.432 124.910 122.820 -0.570 0.000 1.940 64 A HA -0.183 4.135 4.320 -0.003 0.000 0.219 64 A C 1.434 178.926 177.584 -0.154 0.000 1.176 64 A CA 1.713 53.426 52.037 -0.540 0.000 0.631 64 A CB -1.188 17.077 19.000 -1.224 0.000 0.814 64 A HN 0.436 nan 8.150 nan 0.000 0.446 65 K N -0.472 119.822 120.400 -0.178 0.000 2.473 65 K HA 0.303 4.622 4.320 -0.003 0.000 0.277 65 K C 0.882 177.398 176.600 -0.139 0.000 1.052 65 K CA 0.463 56.627 56.287 -0.207 0.000 1.114 65 K CB -0.123 32.330 32.500 -0.079 0.000 0.869 65 K HN 0.862 nan 8.250 nan 0.000 0.481 66 G N 4.025 112.687 108.800 -0.229 0.000 3.597 66 G HA2 -0.366 3.593 3.960 -0.003 0.000 0.202 66 G HA3 -0.366 3.593 3.960 -0.003 0.000 0.202 66 G C 0.828 175.649 174.900 -0.131 0.000 1.702 66 G CA -0.064 44.951 45.100 -0.141 0.000 1.354 66 G HN 0.703 nan 8.290 nan 0.000 0.609 67 R N 0.682 121.156 120.500 -0.044 0.000 2.357 67 R HA 0.389 4.728 4.340 -0.003 0.000 0.202 67 R C 0.142 176.254 176.300 -0.313 0.000 1.047 67 R CA 0.715 56.758 56.100 -0.095 0.000 1.034 67 R CB -0.249 30.062 30.300 0.019 0.000 0.875 67 R HN 0.353 nan 8.270 nan 0.000 0.473 68 F N 0.015 119.827 119.950 -0.231 0.000 2.576 68 F HA 0.388 4.914 4.527 -0.002 0.000 0.313 68 F C -0.252 175.377 175.800 -0.284 0.000 1.078 68 F CA -0.853 57.017 58.000 -0.217 0.000 0.921 68 F CB 2.779 41.694 39.000 -0.142 0.000 1.232 68 F HN -0.272 nan 8.300 nan 0.000 0.459 69 T N 3.752 118.351 114.554 0.074 0.000 3.066 69 T HA 0.494 4.842 4.350 -0.003 0.000 0.318 69 T C -0.607 174.190 174.700 0.162 0.000 0.979 69 T CA -0.393 61.774 62.100 0.111 0.000 1.025 69 T CB 0.609 69.460 68.868 -0.028 0.000 1.002 69 T HN 0.270 nan 8.240 nan 0.000 0.453 70 I N 2.623 123.366 120.570 0.288 0.000 2.365 70 I HA 0.460 4.628 4.170 -0.003 0.000 0.291 70 I C 0.223 176.395 176.117 0.092 0.000 1.004 70 I CA -0.307 61.073 61.300 0.133 0.000 1.311 70 I CB 1.241 39.289 38.000 0.080 0.000 1.401 70 I HN 0.496 nan 8.210 nan 0.000 0.491 71 S N 3.969 119.710 115.700 0.068 0.000 2.707 71 S HA 0.271 4.739 4.470 -0.003 0.000 0.303 71 S C -0.821 173.797 174.600 0.030 0.000 1.132 71 S CA -0.826 57.395 58.200 0.035 0.000 1.046 71 S CB 1.368 64.577 63.200 0.015 0.000 1.004 71 S HN 0.625 nan 8.310 nan 0.000 0.483 72 D N 2.121 122.520 120.400 -0.001 0.000 2.264 72 D HA 0.621 5.260 4.640 -0.003 0.000 0.249 72 D C 0.278 176.558 176.300 -0.035 0.000 1.070 72 D CA 0.231 54.210 54.000 -0.035 0.000 0.912 72 D CB 0.970 41.719 40.800 -0.085 0.000 1.193 72 D HN 0.555 nan 8.370 nan 0.000 0.427 73 T N -0.827 113.702 114.554 -0.041 0.000 2.787 73 T HA 0.354 4.702 4.350 -0.003 0.000 0.297 73 T C 1.165 175.841 174.700 -0.040 0.000 1.221 73 T CA 0.072 62.153 62.100 -0.031 0.000 1.006 73 T CB 0.796 69.657 68.868 -0.012 0.000 1.328 73 T HN 0.287 nan 8.240 nan 0.000 0.509 74 S N 0.932 116.616 115.700 -0.026 0.000 2.377 74 S HA 0.006 4.474 4.470 -0.003 0.000 0.224 74 S C 1.058 175.652 174.600 -0.009 0.000 1.042 74 S CA 1.578 59.767 58.200 -0.019 0.000 1.086 74 S CB -1.335 61.860 63.200 -0.009 0.000 0.995 74 S HN 1.764 nan 8.310 nan 0.000 0.428 75 T N -0.812 113.744 114.554 0.003 0.000 3.176 75 T HA 0.658 5.006 4.350 -0.003 0.000 0.337 75 T C -0.558 174.156 174.700 0.023 0.000 0.957 75 T CA -0.339 61.772 62.100 0.018 0.000 1.092 75 T CB 1.448 70.334 68.868 0.031 0.000 1.018 75 T HN 0.538 nan 8.240 nan 0.000 0.473 76 T N -0.697 113.875 114.554 0.030 0.000 2.606 76 T HA 0.619 4.967 4.350 -0.003 0.000 0.289 76 T C -0.134 174.591 174.700 0.042 0.000 1.113 76 T CA -0.815 61.299 62.100 0.023 0.000 1.106 76 T CB 0.191 69.075 68.868 0.027 0.000 1.611 76 T HN 0.590 nan 8.240 nan 0.000 0.471 77 V N 2.568 122.510 119.914 0.047 0.000 2.617 77 V HA 0.431 4.549 4.120 -0.003 0.000 0.304 77 V C 1.037 177.290 176.094 0.265 0.000 1.040 77 V CA 0.253 62.625 62.300 0.120 0.000 1.149 77 V CB -0.241 31.631 31.823 0.083 0.000 0.914 77 V HN 1.187 nan 8.190 nan 0.000 0.487 78 T N 3.371 118.065 114.554 0.234 0.000 2.926 78 T HA 0.775 5.124 4.350 -0.003 0.000 0.289 78 T C -1.058 173.641 174.700 -0.002 0.000 1.054 78 T CA -0.897 61.289 62.100 0.143 0.000 1.015 78 T CB 1.806 70.690 68.868 0.028 0.000 1.167 78 T HN 0.632 nan 8.240 nan 0.000 0.526 79 L N 1.197 122.215 121.223 -0.343 0.000 2.491 79 L HA 0.599 4.938 4.340 -0.003 0.000 0.267 79 L C -0.696 175.950 176.870 -0.374 0.000 0.971 79 L CA -0.484 54.022 54.840 -0.556 0.000 0.857 79 L CB 1.691 42.891 42.059 -1.431 0.000 1.226 79 L HN 0.862 nan 8.230 nan 0.000 0.408 80 K N 4.531 124.789 120.400 -0.237 0.000 2.183 80 K HA 0.559 4.877 4.320 -0.003 0.000 0.274 80 K C -1.170 175.197 176.600 -0.388 0.000 1.009 80 K CA -0.680 55.454 56.287 -0.255 0.000 0.888 80 K CB 0.954 33.349 32.500 -0.175 0.000 1.078 80 K HN 0.631 nan 8.250 nan 0.000 0.459 81 L N 5.008 125.952 121.223 -0.464 0.000 2.407 81 L HA 0.102 4.440 4.340 -0.003 0.000 0.261 81 L C 1.629 178.233 176.870 -0.443 0.000 1.108 81 L CA -0.190 54.245 54.840 -0.676 0.000 0.995 81 L CB 0.725 42.448 42.059 -0.559 0.000 1.349 81 L HN 0.870 nan 8.230 nan 0.000 0.423 82 T N -1.984 112.323 114.554 -0.411 0.000 2.597 82 T HA -0.193 4.155 4.350 -0.003 0.000 0.267 82 T C 1.054 175.639 174.700 -0.193 0.000 1.053 82 T CA 1.614 63.563 62.100 -0.251 0.000 1.165 82 T CB -0.101 68.642 68.868 -0.209 0.000 0.863 82 T HN 0.395 nan 8.240 nan 0.000 0.427 83 S N 3.105 118.690 115.700 -0.192 0.000 2.395 83 S HA 0.516 4.985 4.470 -0.003 0.000 0.207 83 S C -2.874 171.666 174.600 -0.100 0.000 1.454 83 S CA -1.623 56.508 58.200 -0.115 0.000 1.211 83 S CB 0.936 64.095 63.200 -0.068 0.000 1.093 83 S HN 0.410 nan 8.310 nan 0.000 0.472 84 P HA 0.352 nan 4.420 nan 0.000 0.274 84 P C -0.432 176.875 177.300 0.011 0.000 1.231 84 P CA -0.098 62.973 63.100 -0.049 0.000 0.790 84 P CB 1.038 32.700 31.700 -0.064 0.000 0.951 85 T N -3.604 110.985 114.554 0.059 0.000 2.901 85 T HA 0.342 4.691 4.350 -0.003 0.000 0.293 85 T C 1.354 176.109 174.700 0.092 0.000 1.084 85 T CA -0.225 61.917 62.100 0.070 0.000 1.008 85 T CB 0.584 69.498 68.868 0.076 0.000 1.170 85 T HN 0.423 nan 8.240 nan 0.000 0.509 86 T N -0.576 114.028 114.554 0.083 0.000 2.721 86 T HA -0.214 4.135 4.350 -0.003 0.000 0.268 86 T C 1.291 176.054 174.700 0.105 0.000 1.038 86 T CA 1.869 64.025 62.100 0.094 0.000 1.145 86 T CB -0.852 68.064 68.868 0.080 0.000 0.858 86 T HN 0.760 nan 8.240 nan 0.000 0.459 87 E N 1.384 121.642 120.200 0.097 0.000 2.463 87 E HA -0.040 4.308 4.350 -0.003 0.000 0.201 87 E C 1.599 178.276 176.600 0.127 0.000 1.045 87 E CA 0.833 57.286 56.400 0.089 0.000 0.872 87 E CB -0.181 29.561 29.700 0.070 0.000 0.797 87 E HN 0.635 nan 8.360 nan 0.000 0.538 88 D N 0.136 120.648 120.400 0.186 0.000 2.350 88 D HA -0.015 4.624 4.640 -0.003 0.000 0.213 88 D C -0.068 176.423 176.300 0.319 0.000 1.031 88 D CA 0.349 54.530 54.000 0.301 0.000 0.861 88 D CB 0.190 41.187 40.800 0.330 0.000 0.926 88 D HN 0.064 nan 8.370 nan 0.000 0.520 89 T N 1.769 116.451 114.554 0.213 0.000 2.793 89 T HA 0.388 4.736 4.350 -0.003 0.000 0.289 89 T C 0.283 175.097 174.700 0.190 0.000 0.956 89 T CA -0.008 62.212 62.100 0.201 0.000 1.177 89 T CB 0.869 69.832 68.868 0.157 0.000 0.897 89 T HN 0.156 nan 8.240 nan 0.000 0.533 90 A N 2.785 125.748 122.820 0.238 0.000 2.490 90 A HA 0.705 5.023 4.320 -0.003 0.000 0.292 90 A C -0.111 177.591 177.584 0.196 0.000 1.047 90 A CA -0.881 51.233 52.037 0.129 0.000 0.632 90 A CB 0.827 19.773 19.000 -0.090 0.000 1.323 90 A HN 0.754 nan 8.150 nan 0.000 0.448 91 T N -0.030 114.601 114.554 0.128 0.000 2.756 91 T HA 0.657 5.006 4.350 -0.003 0.000 0.290 91 T C -0.967 173.836 174.700 0.172 0.000 0.985 91 T CA -0.116 62.077 62.100 0.155 0.000 0.955 91 T CB -0.291 68.606 68.868 0.048 0.000 0.930 91 T HN 0.430 nan 8.240 nan 0.000 0.451 92 Y N 3.505 123.898 120.300 0.155 0.000 2.299 92 Y HA 0.586 5.135 4.550 -0.002 0.000 0.326 92 Y C -0.001 176.076 175.900 0.294 0.000 1.164 92 Y CA -0.971 57.347 58.100 0.363 0.000 1.234 92 Y CB 1.030 39.708 38.460 0.363 0.000 1.219 92 Y HN 0.590 nan 8.280 nan 0.000 0.497 93 F N 1.475 121.764 119.950 0.565 0.000 2.563 93 F HA 0.570 5.095 4.527 -0.003 0.000 0.316 93 F C -0.459 175.312 175.800 -0.050 0.000 1.076 93 F CA -1.093 57.113 58.000 0.343 0.000 0.921 93 F CB 1.498 40.775 39.000 0.462 0.000 1.209 93 F HN 0.508 nan 8.300 nan 0.000 0.462 94 c N 1.306 119.820 118.600 -0.144 0.000 2.417 94 c HA 0.985 5.554 4.570 -0.003 0.000 0.324 94 c C -0.452 173.416 174.090 -0.369 0.000 1.240 94 c CA -0.748 55.168 56.329 -0.689 0.000 1.632 94 c CB 0.231 42.097 42.510 -1.073 0.000 2.241 94 c HN 1.034 nan 8.230 nan 0.000 0.499 95 A N 2.516 124.961 122.820 -0.625 0.000 2.381 95 A HA 0.886 5.204 4.320 -0.003 0.000 0.299 95 A C -0.162 176.994 177.584 -0.714 0.000 1.049 95 A CA 0.050 51.619 52.037 -0.780 0.000 0.715 95 A CB 0.932 19.045 19.000 -1.479 0.000 1.222 95 A HN 2.127 nan 8.150 nan 0.000 0.428 96 A N 1.434 123.969 122.820 -0.474 0.000 2.293 96 A HA 0.654 4.973 4.320 -0.003 0.000 0.302 96 A C -0.514 176.872 177.584 -0.332 0.000 1.119 96 A CA -0.240 51.553 52.037 -0.406 0.000 0.823 96 A CB 0.592 19.226 19.000 -0.609 0.000 1.097 96 A HN 0.750 nan 8.150 nan 0.000 0.491 97 D N 1.233 121.485 120.400 -0.247 0.000 2.438 97 D HA 0.240 4.878 4.640 -0.003 0.000 0.257 97 D C 1.073 177.230 176.300 -0.239 0.000 1.148 97 D CA 0.241 54.144 54.000 -0.161 0.000 0.902 97 D CB 0.618 41.444 40.800 0.043 0.000 1.062 97 D HN 0.460 nan 8.370 nan 0.000 0.518 98 T N -0.391 113.977 114.554 -0.311 0.000 3.215 98 T HA -0.042 4.307 4.350 -0.003 0.000 0.254 98 T C 1.113 175.722 174.700 -0.152 0.000 1.149 98 T CA 1.155 63.103 62.100 -0.252 0.000 1.042 98 T CB -0.159 68.619 68.868 -0.151 0.000 0.966 98 T HN 0.322 nan 8.240 nan 0.000 0.534 99 T N -2.812 111.625 114.554 -0.196 0.000 2.966 99 T HA 0.202 4.550 4.350 -0.003 0.000 0.254 99 T C 0.144 174.831 174.700 -0.021 0.000 0.961 99 T CA 0.190 62.207 62.100 -0.138 0.000 0.915 99 T CB 0.205 68.888 68.868 -0.307 0.000 1.186 99 T HN 0.262 nan 8.240 nan 0.000 0.505 100 D N 2.028 122.446 120.400 0.031 0.000 2.835 100 D HA -0.107 4.531 4.640 -0.003 0.000 0.230 100 D C -0.503 175.889 176.300 0.154 0.000 1.130 100 D CA 0.427 54.569 54.000 0.238 0.000 0.738 100 D CB -1.791 39.207 40.800 0.330 0.000 1.090 100 D HN 0.470 nan 8.370 nan 0.000 0.433 101 N N -0.082 118.644 118.700 0.043 0.000 2.401 101 N HA 0.345 5.083 4.740 -0.003 0.000 0.264 101 N C 1.189 176.793 175.510 0.156 0.000 1.238 101 N CA 0.478 53.605 53.050 0.128 0.000 0.889 101 N CB 0.991 39.641 38.487 0.271 0.000 1.196 101 N HN 0.383 nan 8.380 nan 0.000 0.511 102 G N 1.683 110.491 108.800 0.013 0.000 2.249 102 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.273 102 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.273 102 G C -0.388 174.541 174.900 0.049 0.000 1.036 102 G CA 0.890 45.955 45.100 -0.060 0.000 0.824 102 G HN 0.594 nan 8.290 nan 0.000 0.504 103 Y N -2.350 117.942 120.300 -0.014 0.000 2.421 103 Y HA 0.707 5.256 4.550 -0.002 0.000 0.339 103 Y C -0.469 175.529 175.900 0.164 0.000 0.996 103 Y CA -3.106 54.953 58.100 -0.068 0.000 1.046 103 Y CB 1.002 39.404 38.460 -0.096 0.000 1.226 103 Y HN -0.001 nan 8.280 nan 0.000 0.445 104 F N 3.497 123.451 119.950 0.006 0.000 2.600 104 F HA 0.203 4.728 4.527 -0.002 0.000 0.345 104 F C 1.524 177.276 175.800 -0.079 0.000 1.271 104 F CA -0.686 57.172 58.000 -0.238 0.000 1.138 104 F CB -0.673 37.935 39.000 -0.654 0.000 1.449 104 F HN 0.810 nan 8.300 nan 0.000 0.645 105 T N -0.870 113.751 114.554 0.112 0.000 2.737 105 T HA -0.027 4.322 4.350 -0.003 0.000 0.265 105 T C 0.714 175.506 174.700 0.152 0.000 1.038 105 T CA 1.024 63.213 62.100 0.148 0.000 1.144 105 T CB -0.115 68.774 68.868 0.035 0.000 0.866 105 T HN 0.159 nan 8.240 nan 0.000 0.434 106 I N 0.622 121.224 120.570 0.053 0.000 2.465 106 I HA 0.506 4.675 4.170 -0.003 0.000 0.291 106 I C -1.130 175.003 176.117 0.026 0.000 1.014 106 I CA -0.928 60.443 61.300 0.119 0.000 1.093 106 I CB 1.921 40.010 38.000 0.149 0.000 1.267 106 I HN 0.274 nan 8.210 nan 0.000 0.431 107 W N 3.695 125.063 121.300 0.114 0.000 2.719 107 W HA 0.742 5.400 4.660 -0.002 0.000 0.352 107 W C 0.509 177.113 176.519 0.141 0.000 1.085 107 W CA -0.613 56.810 57.345 0.130 0.000 1.187 107 W CB 1.742 31.290 29.460 0.146 0.000 1.417 107 W HN 0.532 nan 8.180 nan 0.000 0.557 108 G N 1.579 110.658 108.800 0.465 0.000 2.451 108 G HA2 0.392 4.351 3.960 -0.003 0.000 0.303 108 G HA3 0.392 4.351 3.960 -0.003 0.000 0.303 108 G C -1.747 173.371 174.900 0.364 0.000 1.166 108 G CA -1.184 44.101 45.100 0.309 0.000 0.884 108 G HN 0.304 nan 8.290 nan 0.000 0.514 109 P HA 0.116 nan 4.420 nan 0.000 0.229 109 P C 0.908 178.156 177.300 -0.086 0.000 1.160 109 P CA 1.264 64.443 63.100 0.132 0.000 0.777 109 P CB 0.287 32.032 31.700 0.075 0.000 0.814 110 G N -1.608 107.025 108.800 -0.280 0.000 2.555 110 G HA2 0.059 4.018 3.960 -0.003 0.000 0.686 110 G HA3 0.059 4.018 3.960 -0.003 0.000 0.686 110 G C -1.339 173.420 174.900 -0.234 0.000 1.275 110 G CA -0.416 44.277 45.100 -0.679 0.000 0.871 110 G HN 0.281 nan 8.290 nan 0.000 0.603 111 T N -0.338 114.131 114.554 -0.142 0.000 3.172 111 T HA 0.506 4.854 4.350 -0.003 0.000 0.320 111 T C -0.975 173.761 174.700 0.059 0.000 1.085 111 T CA -0.223 61.876 62.100 -0.001 0.000 1.052 111 T CB 1.077 69.974 68.868 0.049 0.000 1.107 111 T HN 1.707 nan 8.240 nan 0.000 0.458 112 L N 7.071 128.318 121.223 0.039 0.000 2.278 112 L HA 0.688 5.026 4.340 -0.003 0.000 0.287 112 L C -0.623 176.292 176.870 0.074 0.000 1.072 112 L CA -0.001 54.884 54.840 0.075 0.000 0.819 112 L CB 0.573 42.650 42.059 0.029 0.000 1.176 112 L HN 0.442 nan 8.230 nan 0.000 0.435 113 V N 4.442 124.449 119.914 0.155 0.000 2.509 113 V HA 0.494 4.613 4.120 -0.003 0.000 0.284 113 V C 0.239 176.395 176.094 0.103 0.000 1.047 113 V CA -0.311 62.049 62.300 0.100 0.000 0.952 113 V CB 1.505 33.386 31.823 0.097 0.000 0.988 113 V HN 0.880 nan 8.190 nan 0.000 0.469 114 T N 3.910 118.491 114.554 0.044 0.000 2.847 114 T HA 0.445 4.794 4.350 -0.003 0.000 0.291 114 T C -0.542 174.202 174.700 0.073 0.000 0.998 114 T CA -0.398 61.729 62.100 0.046 0.000 0.967 114 T CB 1.376 70.206 68.868 -0.062 0.000 0.954 114 T HN 0.305 nan 8.240 nan 0.000 0.441 115 V N 3.098 123.080 119.914 0.113 0.000 2.311 115 V HA 0.736 4.854 4.120 -0.003 0.000 0.275 115 V C 0.126 176.307 176.094 0.145 0.000 1.022 115 V CA -0.368 61.998 62.300 0.109 0.000 0.830 115 V CB 0.929 32.809 31.823 0.094 0.000 1.012 115 V HN 0.913 nan 8.190 nan 0.000 0.452 116 S N 2.508 118.309 115.700 0.170 0.000 2.537 116 S HA 0.385 4.853 4.470 -0.003 0.000 0.270 116 S C 0.876 175.565 174.600 0.149 0.000 1.142 116 S CA 0.046 58.367 58.200 0.200 0.000 0.870 116 S CB 2.205 65.639 63.200 0.389 0.000 1.112 116 S HN 0.784 nan 8.310 nan 0.000 0.466 117 S N 1.928 117.682 115.700 0.089 0.000 2.522 117 S HA 0.287 4.755 4.470 -0.003 0.000 0.227 117 S C 0.909 175.528 174.600 0.031 0.000 0.986 117 S CA 0.265 58.495 58.200 0.050 0.000 0.929 117 S CB -0.336 62.879 63.200 0.024 0.000 0.769 117 S HN 0.991 nan 8.310 nan 0.000 0.529 118 A N 1.718 124.544 122.820 0.009 0.000 2.351 118 A HA 0.615 4.933 4.320 -0.003 0.000 0.257 118 A C 0.408 178.030 177.584 0.064 0.000 1.087 118 A CA -0.436 51.534 52.037 -0.111 0.000 0.798 118 A CB 0.325 19.002 19.000 -0.538 0.000 1.033 118 A HN 0.290 nan 8.150 nan 0.000 0.488 119 S N -0.032 115.688 115.700 0.034 0.000 2.617 119 S HA 0.477 4.945 4.470 -0.003 0.000 0.283 119 S C 0.550 175.324 174.600 0.290 0.000 1.189 119 S CA -0.139 58.150 58.200 0.148 0.000 1.036 119 S CB 1.282 64.529 63.200 0.078 0.000 1.014 119 S HN 0.988 nan 8.310 nan 0.000 0.522 120 T N 1.477 116.227 114.554 0.325 0.000 2.928 120 T HA 0.282 4.630 4.350 -0.003 0.000 0.305 120 T C -0.462 174.407 174.700 0.281 0.000 1.035 120 T CA -0.118 62.203 62.100 0.370 0.000 1.145 120 T CB -0.010 68.967 68.868 0.182 0.000 0.963 120 T HN 0.549 nan 8.240 nan 0.000 0.545 121 K N 3.342 123.960 120.400 0.363 0.000 2.427 121 K HA 0.674 4.993 4.320 -0.003 0.000 0.252 121 K C 0.097 176.914 176.600 0.362 0.000 0.931 121 K CA -0.530 55.926 56.287 0.282 0.000 0.793 121 K CB 1.573 34.214 32.500 0.235 0.000 1.211 121 K HN 0.777 nan 8.250 nan 0.000 0.426 122 G N 3.476 112.435 108.800 0.264 0.000 2.539 122 G HA2 0.411 4.369 3.960 -0.003 0.000 0.258 122 G HA3 0.411 4.369 3.960 -0.003 0.000 0.258 122 G C -2.362 172.696 174.900 0.262 0.000 1.202 122 G CA -1.349 43.932 45.100 0.302 0.000 0.851 122 G HN 0.586 nan 8.290 nan 0.000 0.556 123 P HA 0.305 nan 4.420 nan 0.000 0.276 123 P C -0.670 176.624 177.300 -0.011 0.000 1.261 123 P CA -0.506 62.649 63.100 0.091 0.000 0.800 123 P CB 1.406 33.050 31.700 -0.094 0.000 1.066 124 S N -0.130 115.514 115.700 -0.092 0.000 2.498 124 S HA 0.400 4.868 4.470 -0.003 0.000 0.317 124 S C -0.376 173.815 174.600 -0.682 0.000 1.090 124 S CA -0.615 57.379 58.200 -0.345 0.000 1.089 124 S CB 0.843 63.911 63.200 -0.221 0.000 0.997 124 S HN 0.165 nan 8.310 nan 0.000 0.470 125 V N 4.753 124.259 119.914 -0.680 0.000 2.311 125 V HA 0.483 4.601 4.120 -0.003 0.000 0.275 125 V C -1.073 174.687 176.094 -0.555 0.000 1.022 125 V CA -0.544 61.432 62.300 -0.540 0.000 0.830 125 V CB -0.233 31.438 31.823 -0.253 0.000 1.012 125 V HN 0.724 nan 8.190 nan 0.000 0.452 126 F N 6.610 126.585 119.950 0.041 0.000 2.450 126 F HA 0.703 5.228 4.527 -0.003 0.000 0.332 126 F C -1.919 173.917 175.800 0.059 0.000 1.093 126 F CA -3.084 54.943 58.000 0.045 0.000 1.003 126 F CB 1.221 40.248 39.000 0.044 0.000 1.151 126 F HN 0.275 nan 8.300 nan 0.000 0.474 127 P HA 0.382 nan 4.420 nan 0.000 0.279 127 P C -1.094 176.313 177.300 0.178 0.000 1.276 127 P CA -0.481 62.731 63.100 0.186 0.000 0.801 127 P CB 1.407 33.200 31.700 0.155 0.000 1.127 128 L N 0.402 121.726 121.223 0.169 0.000 2.318 128 L HA 0.458 4.797 4.340 -0.003 0.000 0.277 128 L C 0.504 177.430 176.870 0.094 0.000 1.008 128 L CA -1.124 53.788 54.840 0.120 0.000 0.846 128 L CB 1.178 43.301 42.059 0.108 0.000 1.220 128 L HN 0.361 nan 8.230 nan 0.000 0.423 129 A N 5.953 128.816 122.820 0.072 0.000 2.512 129 A HA 0.232 4.550 4.320 -0.003 0.000 0.278 129 A C -1.559 176.048 177.584 0.038 0.000 1.128 129 A CA -0.603 51.468 52.037 0.056 0.000 0.818 129 A CB -0.666 18.360 19.000 0.043 0.000 1.044 129 A HN 0.532 nan 8.150 nan 0.000 0.526 130 P HA 0.053 nan 4.420 nan 0.000 0.199 130 P C 1.085 178.398 177.300 0.022 0.000 1.059 130 P CA 0.879 63.993 63.100 0.024 0.000 0.723 130 P CB -0.050 31.666 31.700 0.027 0.000 0.680 131 S N -0.960 114.757 115.700 0.029 0.000 4.141 131 S HA -0.304 4.165 4.470 -0.003 0.000 0.622 131 S C 1.506 176.116 174.600 0.016 0.000 1.894 131 S CA 1.921 60.136 58.200 0.025 0.000 4.238 131 S CB -2.136 61.080 63.200 0.026 0.000 0.205 131 S HN 0.631 nan 8.310 nan 0.000 0.486 132 A N 0.285 123.112 122.820 0.012 0.000 2.197 132 A HA 0.404 4.722 4.320 -0.003 0.000 0.210 132 A C 1.571 179.156 177.584 0.003 0.000 1.180 132 A CA 0.958 52.999 52.037 0.007 0.000 0.846 132 A CB -0.127 18.877 19.000 0.007 0.000 0.884 132 A HN 0.594 nan 8.150 nan 0.000 0.487 133 K N 0.216 120.618 120.400 0.003 0.000 2.458 133 K HA 0.189 4.508 4.320 -0.003 0.000 0.194 133 K C 0.072 176.669 176.600 -0.006 0.000 1.024 133 K CA 0.411 56.697 56.287 -0.001 0.000 1.108 133 K CB 0.223 32.723 32.500 0.000 0.000 0.846 133 K HN 0.276 nan 8.250 nan 0.000 0.518 134 S N 0.463 116.158 115.700 -0.007 0.000 3.082 134 S HA 0.014 4.482 4.470 -0.003 0.000 0.253 134 S C -0.324 174.266 174.600 -0.018 0.000 0.961 134 S CA -0.546 57.644 58.200 -0.016 0.000 1.129 134 S CB 0.954 64.142 63.200 -0.019 0.000 1.083 134 S HN 0.262 nan 8.310 nan 0.000 0.605 135 T N -0.101 114.446 114.554 -0.011 0.000 2.728 135 T HA 0.395 4.744 4.350 -0.003 0.000 0.296 135 T C 0.606 175.299 174.700 -0.013 0.000 0.940 135 T CA -0.402 61.692 62.100 -0.011 0.000 1.013 135 T CB 1.554 70.420 68.868 -0.003 0.000 0.912 135 T HN -0.020 nan 8.240 nan 0.000 0.484 136 S N 2.140 117.830 115.700 -0.017 0.000 2.572 136 S HA 0.449 4.917 4.470 -0.003 0.000 0.228 136 S C 1.830 176.422 174.600 -0.013 0.000 0.963 136 S CA 0.413 58.603 58.200 -0.017 0.000 0.939 136 S CB -1.019 62.166 63.200 -0.024 0.000 0.804 136 S HN 1.356 nan 8.310 nan 0.000 0.480 137 G N 0.647 109.441 108.800 -0.009 0.000 2.812 137 G HA2 -0.245 3.714 3.960 -0.003 0.000 0.219 137 G HA3 -0.245 3.714 3.960 -0.003 0.000 0.219 137 G C 0.883 175.780 174.900 -0.005 0.000 1.275 137 G CA 0.025 45.122 45.100 -0.006 0.000 0.769 137 G HN 1.009 nan 8.290 nan 0.000 0.527 138 G N 0.115 108.909 108.800 -0.009 0.000 3.274 138 G HA2 0.556 4.515 3.960 -0.003 0.000 0.250 138 G HA3 0.556 4.515 3.960 -0.003 0.000 0.250 138 G C 0.348 175.239 174.900 -0.015 0.000 1.024 138 G CA 1.607 46.702 45.100 -0.008 0.000 0.840 138 G HN 1.714 nan 8.290 nan 0.000 0.522 139 T N -2.276 112.264 114.554 -0.024 0.000 2.956 139 T HA 0.756 5.104 4.350 -0.003 0.000 0.312 139 T C -0.988 173.684 174.700 -0.045 0.000 1.151 139 T CA -0.370 61.706 62.100 -0.040 0.000 1.024 139 T CB 2.373 71.211 68.868 -0.050 0.000 1.140 139 T HN 0.824 nan 8.240 nan 0.000 0.473 140 A N 1.225 124.007 122.820 -0.063 0.000 2.520 140 A HA 0.949 5.267 4.320 -0.003 0.000 0.298 140 A C -0.635 176.882 177.584 -0.111 0.000 1.051 140 A CA -0.754 51.244 52.037 -0.066 0.000 0.690 140 A CB 1.450 20.428 19.000 -0.036 0.000 1.281 140 A HN 1.695 nan 8.150 nan 0.000 0.402 141 A N 1.590 124.345 122.820 -0.108 0.000 2.331 141 A HA 0.789 5.107 4.320 -0.003 0.000 0.320 141 A C -0.573 176.940 177.584 -0.117 0.000 1.138 141 A CA -0.462 51.486 52.037 -0.149 0.000 0.790 141 A CB 0.398 19.314 19.000 -0.139 0.000 1.206 141 A HN 1.941 nan 8.150 nan 0.000 0.470 142 L N 0.642 121.765 121.223 -0.167 0.000 2.401 142 L HA 1.037 5.375 4.340 -0.003 0.000 0.266 142 L C 0.077 176.877 176.870 -0.116 0.000 0.991 142 L CA -0.454 54.333 54.840 -0.087 0.000 0.818 142 L CB 1.962 43.999 42.059 -0.038 0.000 1.321 142 L HN 0.745 nan 8.230 nan 0.000 0.413 143 G N -0.105 108.746 108.800 0.084 0.000 3.176 143 G HA2 0.617 4.575 3.960 -0.003 0.000 0.272 143 G HA3 0.617 4.575 3.960 -0.003 0.000 0.272 143 G C -1.692 173.487 174.900 0.465 0.000 1.349 143 G CA -0.726 44.514 45.100 0.233 0.000 0.953 143 G HN 0.725 nan 8.290 nan 0.000 0.559 144 c N 0.309 119.168 118.600 0.433 0.000 2.919 144 c HA 0.468 5.037 4.570 -0.003 0.000 0.337 144 c C -0.340 173.870 174.090 0.201 0.000 1.039 144 c CA -0.792 55.707 56.329 0.283 0.000 1.373 144 c CB -0.549 42.069 42.510 0.180 0.000 1.843 144 c HN 0.743 nan 8.230 nan 0.000 0.493 145 L N 5.231 126.568 121.223 0.190 0.000 2.416 145 L HA 0.479 4.817 4.340 -0.003 0.000 0.272 145 L C 0.075 177.020 176.870 0.125 0.000 1.161 145 L CA 0.774 55.730 54.840 0.195 0.000 0.845 145 L CB 1.064 43.289 42.059 0.276 0.000 1.119 145 L HN 0.454 nan 8.230 nan 0.000 0.464 146 V N 5.665 125.653 119.914 0.123 0.000 2.699 146 V HA 0.252 4.370 4.120 -0.003 0.000 0.311 146 V C 0.623 176.827 176.094 0.183 0.000 1.160 146 V CA -0.636 61.697 62.300 0.055 0.000 1.313 146 V CB -0.284 31.544 31.823 0.008 0.000 1.553 146 V HN 0.737 nan 8.190 nan 0.000 0.630 147 K N 1.438 121.962 120.400 0.206 0.000 2.380 147 K HA 0.061 4.379 4.320 -0.003 0.000 0.267 147 K C -0.061 176.694 176.600 0.259 0.000 0.990 147 K CA 0.191 56.648 56.287 0.283 0.000 0.946 147 K CB 0.260 33.018 32.500 0.431 0.000 0.937 147 K HN 0.525 nan 8.250 nan 0.000 0.491 148 D N 1.419 121.952 120.400 0.222 0.000 3.845 148 D HA -0.249 4.389 4.640 -0.003 0.000 0.227 148 D C -0.941 175.507 176.300 0.248 0.000 1.092 148 D CA 1.341 55.448 54.000 0.178 0.000 1.148 148 D CB -0.998 39.901 40.800 0.166 0.000 0.803 148 D HN 0.515 nan 8.370 nan 0.000 0.395 149 Y N -0.253 120.133 120.300 0.143 0.000 2.638 149 Y HA 0.778 5.326 4.550 -0.003 0.000 0.335 149 Y C -1.814 174.252 175.900 0.278 0.000 1.155 149 Y CA -1.596 56.578 58.100 0.123 0.000 1.046 149 Y CB 1.587 39.982 38.460 -0.108 0.000 1.303 149 Y HN 0.080 nan 8.280 nan 0.000 0.460 150 F N 3.215 123.311 119.950 0.244 0.000 2.690 150 F HA 0.671 5.196 4.527 -0.003 0.000 0.311 150 F C -3.010 173.003 175.800 0.356 0.000 1.111 150 F CA -1.863 56.246 58.000 0.182 0.000 1.003 150 F CB 2.272 41.361 39.000 0.149 0.000 1.283 150 F HN 0.460 nan 8.300 nan 0.000 0.442 151 P HA 0.235 nan 4.420 nan 0.000 0.332 151 P C -0.868 176.194 177.300 -0.396 0.000 1.298 151 P CA -0.111 62.412 63.100 -0.961 0.000 0.755 151 P CB 0.934 32.021 31.700 -1.021 0.000 1.465 152 E N -0.050 119.832 120.200 -0.530 0.000 2.374 152 E HA 0.257 4.606 4.350 -0.003 0.000 0.260 152 E C -1.832 174.707 176.600 -0.102 0.000 1.101 152 E CA -1.167 55.041 56.400 -0.321 0.000 0.907 152 E CB 0.117 29.583 29.700 -0.391 0.000 1.014 152 E HN 0.352 nan 8.360 nan 0.000 0.427 153 P HA 0.435 nan 4.420 nan 0.000 0.346 153 P C -0.965 176.265 177.300 -0.116 0.000 1.263 153 P CA -0.579 62.498 63.100 -0.038 0.000 0.777 153 P CB 1.033 32.721 31.700 -0.020 0.000 1.541 154 V N -0.880 118.931 119.914 -0.172 0.000 2.882 154 V HA 0.347 4.465 4.120 -0.003 0.000 0.295 154 V C -0.802 175.213 176.094 -0.131 0.000 1.273 154 V CA -0.452 61.678 62.300 -0.282 0.000 0.949 154 V CB 1.933 33.366 31.823 -0.650 0.000 1.071 154 V HN 0.797 nan 8.190 nan 0.000 0.432 155 T N 1.250 115.746 114.554 -0.097 0.000 3.250 155 T HA 0.578 4.927 4.350 -0.003 0.000 0.391 155 T C -0.430 174.236 174.700 -0.056 0.000 1.502 155 T CA -0.513 61.556 62.100 -0.051 0.000 1.320 155 T CB 0.606 69.457 68.868 -0.029 0.000 1.102 155 T HN 0.356 nan 8.240 nan 0.000 0.610 156 V N 3.275 123.161 119.914 -0.047 0.000 2.715 156 V HA 0.593 4.712 4.120 -0.003 0.000 0.299 156 V C 0.849 176.933 176.094 -0.017 0.000 1.054 156 V CA -0.236 62.023 62.300 -0.068 0.000 1.077 156 V CB 0.664 32.468 31.823 -0.031 0.000 0.972 156 V HN 1.091 nan 8.190 nan 0.000 0.484 157 S N 2.695 118.341 115.700 -0.091 0.000 2.697 157 S HA 0.780 5.249 4.470 -0.003 0.000 0.289 157 S C -1.791 172.729 174.600 -0.133 0.000 1.149 157 S CA -0.904 57.304 58.200 0.013 0.000 0.850 157 S CB 1.679 64.889 63.200 0.016 0.000 1.151 157 S HN 0.509 nan 8.310 nan 0.000 0.491 158 W N 0.847 122.169 121.300 0.038 0.000 2.656 158 W HA 0.558 5.217 4.660 -0.003 0.000 0.327 158 W C -0.331 176.231 176.519 0.071 0.000 1.041 158 W CA -0.269 57.110 57.345 0.056 0.000 1.229 158 W CB 0.813 30.302 29.460 0.049 0.000 1.397 158 W HN 0.860 nan 8.180 nan 0.000 0.479 159 N N 1.858 120.685 118.700 0.211 0.000 2.725 159 N HA -0.233 4.505 4.740 -0.003 0.000 0.251 159 N C -0.008 175.557 175.510 0.091 0.000 1.031 159 N CA 1.572 54.716 53.050 0.157 0.000 0.720 159 N CB -1.678 36.947 38.487 0.229 0.000 0.930 159 N HN 0.503 nan 8.380 nan 0.000 0.543 160 S N -2.422 113.302 115.700 0.040 0.000 3.706 160 S HA -0.101 4.367 4.470 -0.003 0.000 0.363 160 S C 1.351 175.977 174.600 0.043 0.000 0.999 160 S CA 1.661 59.874 58.200 0.021 0.000 1.143 160 S CB -1.680 61.528 63.200 0.013 0.000 0.902 160 S HN 1.677 nan 8.310 nan 0.000 0.476 161 G N -0.369 108.471 108.800 0.068 0.000 2.166 161 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.260 161 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.260 161 G C 0.864 175.816 174.900 0.086 0.000 0.986 161 G CA 0.958 46.106 45.100 0.080 0.000 0.683 161 G HN 1.746 nan 8.290 nan 0.000 0.527 162 A N -1.095 121.784 122.820 0.097 0.000 1.975 162 A HA 0.547 4.865 4.320 -0.003 0.000 0.215 162 A C 1.287 178.938 177.584 0.112 0.000 1.170 162 A CA 1.461 53.553 52.037 0.091 0.000 0.656 162 A CB 0.119 19.170 19.000 0.086 0.000 0.821 162 A HN 1.272 nan 8.150 nan 0.000 0.449 163 L N 1.802 123.121 121.223 0.160 0.000 2.282 163 L HA 0.380 4.718 4.340 -0.003 0.000 0.287 163 L C 0.970 177.921 176.870 0.134 0.000 1.075 163 L CA 0.816 55.755 54.840 0.164 0.000 0.839 163 L CB 0.591 42.801 42.059 0.251 0.000 1.219 163 L HN 0.381 nan 8.230 nan 0.000 0.434 164 T N -0.605 113.995 114.554 0.078 0.000 3.205 164 T HA 0.174 4.523 4.350 -0.003 0.000 0.238 164 T C 0.791 175.507 174.700 0.027 0.000 0.974 164 T CA 0.102 62.237 62.100 0.059 0.000 1.246 164 T CB -0.373 68.525 68.868 0.050 0.000 1.007 164 T HN 0.420 nan 8.240 nan 0.000 0.414 165 S N 1.459 117.168 115.700 0.014 0.000 2.596 165 S HA 0.416 4.885 4.470 -0.003 0.000 0.298 165 S C 1.486 176.071 174.600 -0.025 0.000 1.255 165 S CA 0.655 58.856 58.200 0.002 0.000 1.083 165 S CB -0.230 62.970 63.200 -0.001 0.000 0.837 165 S HN 1.196 nan 8.310 nan 0.000 0.499 166 G N 2.157 110.960 108.800 0.005 0.000 2.157 166 G HA2 -0.238 3.720 3.960 -0.003 0.000 0.248 166 G HA3 -0.238 3.720 3.960 -0.003 0.000 0.248 166 G C 0.083 174.963 174.900 -0.033 0.000 0.979 166 G CA -0.051 45.031 45.100 -0.030 0.000 0.650 166 G HN 0.727 nan 8.290 nan 0.000 0.529 167 V N 1.470 121.400 119.914 0.026 0.000 2.488 167 V HA 0.388 4.507 4.120 -0.003 0.000 0.277 167 V C 0.458 176.676 176.094 0.207 0.000 1.046 167 V CA -0.192 62.105 62.300 -0.006 0.000 0.986 167 V CB 1.071 32.898 31.823 0.007 0.000 0.989 167 V HN 0.393 nan 8.190 nan 0.000 0.475 168 H N 2.487 121.503 119.070 -0.089 0.000 2.675 168 H HA 0.250 4.804 4.556 -0.003 0.000 0.258 168 H C -0.324 174.975 175.328 -0.050 0.000 1.271 168 H CA -0.643 55.334 56.048 -0.119 0.000 1.462 168 H CB 1.133 30.799 29.762 -0.160 0.000 1.467 168 H HN 0.598 nan 8.280 nan 0.000 0.501 169 T N 3.574 118.164 114.554 0.060 0.000 2.779 169 T HA 0.092 4.440 4.350 -0.003 0.000 0.296 169 T C 0.277 174.984 174.700 0.012 0.000 0.938 169 T CA -0.096 62.087 62.100 0.138 0.000 1.119 169 T CB 0.184 69.143 68.868 0.152 0.000 0.891 169 T HN 0.206 nan 8.240 nan 0.000 0.526 170 F N 3.979 124.001 119.950 0.120 0.000 2.389 170 F HA 0.348 4.873 4.527 -0.003 0.000 0.337 170 F C -1.563 174.299 175.800 0.103 0.000 1.112 170 F CA -2.252 55.811 58.000 0.104 0.000 1.192 170 F CB 0.374 39.439 39.000 0.109 0.000 1.185 170 F HN 0.376 nan 8.300 nan 0.000 0.552 171 P HA 0.118 nan 4.420 nan 0.000 0.267 171 P C -0.952 176.497 177.300 0.249 0.000 1.200 171 P CA -0.253 62.966 63.100 0.197 0.000 0.772 171 P CB 0.445 32.236 31.700 0.153 0.000 0.855 172 A N 2.531 125.504 122.820 0.256 0.000 2.406 172 A HA 0.451 4.769 4.320 -0.003 0.000 0.243 172 A C -0.341 177.388 177.584 0.241 0.000 1.082 172 A CA -0.053 52.175 52.037 0.318 0.000 0.786 172 A CB 0.060 19.330 19.000 0.451 0.000 1.029 172 A HN 0.380 nan 8.150 nan 0.000 0.495 173 V N 2.031 122.040 119.914 0.158 0.000 2.569 173 V HA 0.354 4.473 4.120 -0.003 0.000 0.301 173 V C -0.228 175.756 176.094 -0.184 0.000 1.044 173 V CA -0.533 61.768 62.300 0.002 0.000 0.874 173 V CB 1.071 32.907 31.823 0.021 0.000 1.002 173 V HN 0.892 nan 8.190 nan 0.000 0.424 174 L N 4.196 125.185 121.223 -0.392 0.000 2.453 174 L HA 0.328 4.666 4.340 -0.003 0.000 0.272 174 L C 0.398 177.117 176.870 -0.253 0.000 1.182 174 L CA 0.790 55.304 54.840 -0.542 0.000 0.858 174 L CB 0.752 42.475 42.059 -0.560 0.000 1.120 174 L HN 0.765 nan 8.230 nan 0.000 0.474 175 Q N 2.119 121.795 119.800 -0.206 0.000 2.195 175 Q HA 0.301 4.640 4.340 -0.003 0.000 0.250 175 Q C 0.871 176.808 176.000 -0.104 0.000 0.988 175 Q CA -0.648 55.087 55.803 -0.115 0.000 0.911 175 Q CB 1.618 30.311 28.738 -0.075 0.000 1.258 175 Q HN 0.706 nan 8.270 nan 0.000 0.475 176 S N 0.133 115.790 115.700 -0.071 0.000 2.507 176 S HA -0.133 4.335 4.470 -0.003 0.000 0.235 176 S C 1.713 176.277 174.600 -0.060 0.000 0.988 176 S CA 1.153 59.317 58.200 -0.060 0.000 0.944 176 S CB -0.152 63.022 63.200 -0.044 0.000 0.762 176 S HN 0.709 nan 8.310 nan 0.000 0.526 177 S N 0.505 116.168 115.700 -0.061 0.000 2.406 177 S HA 0.218 4.686 4.470 -0.003 0.000 0.228 177 S C 1.752 176.299 174.600 -0.088 0.000 1.020 177 S CA 1.049 59.214 58.200 -0.060 0.000 0.965 177 S CB -0.324 62.851 63.200 -0.043 0.000 0.798 177 S HN 0.685 nan 8.310 nan 0.000 0.488 178 G N 0.550 109.284 108.800 -0.111 0.000 2.316 178 G HA2 -0.134 3.824 3.960 -0.003 0.000 0.203 178 G HA3 -0.134 3.824 3.960 -0.003 0.000 0.203 178 G C -0.059 174.754 174.900 -0.146 0.000 0.999 178 G CA -0.131 44.879 45.100 -0.151 0.000 0.649 178 G HN 0.457 nan 8.290 nan 0.000 0.489 179 L N 1.208 122.372 121.223 -0.098 0.000 2.371 179 L HA 0.524 4.862 4.340 -0.003 0.000 0.272 179 L C 0.786 177.597 176.870 -0.098 0.000 1.124 179 L CA -0.964 53.861 54.840 -0.025 0.000 0.816 179 L CB 0.521 42.586 42.059 0.009 0.000 1.129 179 L HN 0.194 nan 8.230 nan 0.000 0.448 180 Y N 1.055 121.178 120.300 -0.294 0.000 2.300 180 Y HA 0.282 4.830 4.550 -0.003 0.000 0.328 180 Y C 0.626 176.261 175.900 -0.441 0.000 1.270 180 Y CA 0.346 58.156 58.100 -0.484 0.000 1.352 180 Y CB 1.614 39.489 38.460 -0.975 0.000 1.286 180 Y HN 0.504 nan 8.280 nan 0.000 0.536 181 S N 2.836 118.544 115.700 0.013 0.000 2.562 181 S HA 0.640 5.108 4.470 -0.003 0.000 0.274 181 S C -1.629 173.133 174.600 0.271 0.000 1.160 181 S CA -0.761 57.561 58.200 0.204 0.000 0.933 181 S CB 0.325 63.604 63.200 0.132 0.000 1.100 181 S HN 0.655 nan 8.310 nan 0.000 0.468 182 L N 2.061 123.487 121.223 0.340 0.000 2.250 182 L HA 1.072 5.410 4.340 -0.003 0.000 0.252 182 L C -1.115 175.885 176.870 0.217 0.000 1.054 182 L CA -0.621 54.384 54.840 0.275 0.000 0.856 182 L CB 2.031 44.273 42.059 0.305 0.000 1.443 182 L HN 0.619 nan 8.230 nan 0.000 0.427 183 S N -0.538 115.299 115.700 0.229 0.000 2.545 183 S HA 0.468 4.936 4.470 -0.003 0.000 0.259 183 S C -0.816 173.982 174.600 0.330 0.000 1.092 183 S CA -0.510 57.816 58.200 0.210 0.000 1.054 183 S CB 0.636 63.895 63.200 0.098 0.000 1.146 183 S HN 0.891 nan 8.310 nan 0.000 0.447 184 S N 2.164 118.080 115.700 0.360 0.000 2.586 184 S HA 0.840 5.308 4.470 -0.003 0.000 0.274 184 S C 0.129 175.006 174.600 0.461 0.000 1.281 184 S CA -0.301 58.179 58.200 0.467 0.000 1.035 184 S CB 0.552 64.074 63.200 0.537 0.000 0.962 184 S HN 1.470 nan 8.310 nan 0.000 0.512 185 V N 1.738 121.812 119.914 0.268 0.000 3.160 185 V HA 0.990 5.108 4.120 -0.003 0.000 0.310 185 V C -0.709 175.141 176.094 -0.407 0.000 1.181 185 V CA -0.760 61.509 62.300 -0.051 0.000 1.047 185 V CB 1.405 33.256 31.823 0.047 0.000 1.068 185 V HN 0.778 nan 8.190 nan 0.000 0.441 186 V N 0.980 120.532 119.914 -0.602 0.000 3.048 186 V HA 0.773 4.891 4.120 -0.003 0.000 0.303 186 V C -0.327 175.490 176.094 -0.462 0.000 1.214 186 V CA 0.518 62.444 62.300 -0.624 0.000 0.984 186 V CB 2.649 33.891 31.823 -0.968 0.000 1.054 186 V HN 1.603 nan 8.190 nan 0.000 0.430 187 T N 2.975 117.314 114.554 -0.358 0.000 2.767 187 T HA 0.815 5.163 4.350 -0.003 0.000 0.284 187 T C -0.811 173.735 174.700 -0.257 0.000 0.973 187 T CA -0.544 61.394 62.100 -0.269 0.000 0.996 187 T CB 1.253 69.994 68.868 -0.212 0.000 0.927 187 T HN 0.735 nan 8.240 nan 0.000 0.456 188 V N 5.070 124.844 119.914 -0.233 0.000 2.709 188 V HA 0.479 4.597 4.120 -0.003 0.000 0.308 188 V C -2.479 173.566 176.094 -0.082 0.000 1.062 188 V CA -2.510 59.675 62.300 -0.192 0.000 0.901 188 V CB 2.220 33.840 31.823 -0.340 0.000 1.003 188 V HN 0.761 nan 8.190 nan 0.000 0.425 189 P HA 0.035 nan 4.420 nan 0.000 0.262 189 P C 1.016 178.324 177.300 0.013 0.000 1.199 189 P CA 0.311 63.407 63.100 -0.006 0.000 0.763 189 P CB 0.550 32.257 31.700 0.012 0.000 0.790 190 S N 2.214 117.916 115.700 0.004 0.000 2.441 190 S HA -0.242 4.226 4.470 -0.003 0.000 0.242 190 S C 1.777 176.395 174.600 0.029 0.000 1.018 190 S CA 1.787 59.995 58.200 0.013 0.000 0.988 190 S CB -1.329 61.873 63.200 0.004 0.000 0.778 190 S HN 0.530 nan 8.310 nan 0.000 0.498 191 S N 2.677 118.394 115.700 0.029 0.000 2.348 191 S HA -0.114 4.355 4.470 -0.003 0.000 0.221 191 S C 1.806 176.433 174.600 0.044 0.000 1.033 191 S CA 1.116 59.335 58.200 0.031 0.000 1.010 191 S CB -1.255 61.960 63.200 0.025 0.000 0.891 191 S HN 0.897 nan 8.310 nan 0.000 0.442 192 S N 0.937 116.677 115.700 0.066 0.000 2.768 192 S HA 0.355 4.823 4.470 -0.003 0.000 0.246 192 S C 1.017 175.692 174.600 0.125 0.000 1.006 192 S CA -0.392 57.858 58.200 0.084 0.000 1.075 192 S CB -0.652 62.609 63.200 0.100 0.000 0.786 192 S HN 0.420 nan 8.310 nan 0.000 0.468 193 L N 0.392 121.680 121.223 0.109 0.000 2.456 193 L HA 0.158 4.496 4.340 -0.003 0.000 0.224 193 L C 2.137 179.058 176.870 0.087 0.000 1.148 193 L CA 1.142 56.060 54.840 0.130 0.000 0.825 193 L CB -0.190 41.922 42.059 0.089 0.000 0.937 193 L HN 0.660 nan 8.230 nan 0.000 0.450 194 G N -2.373 106.453 108.800 0.043 0.000 2.759 194 G HA2 -0.117 3.842 3.960 -0.003 0.000 0.197 194 G HA3 -0.117 3.842 3.960 -0.003 0.000 0.197 194 G C 1.494 176.382 174.900 -0.019 0.000 1.067 194 G CA 0.689 45.797 45.100 0.013 0.000 0.742 194 G HN 0.281 nan 8.290 nan 0.000 0.651 195 T N -1.336 113.209 114.554 -0.014 0.000 2.759 195 T HA -0.040 4.308 4.350 -0.003 0.000 0.269 195 T C 1.068 175.723 174.700 -0.075 0.000 1.042 195 T CA 1.240 63.323 62.100 -0.028 0.000 1.140 195 T CB -0.025 68.839 68.868 -0.006 0.000 0.864 195 T HN 0.128 nan 8.240 nan 0.000 0.455 196 Q N 2.282 121.996 119.800 -0.142 0.000 2.330 196 Q HA 0.358 4.696 4.340 -0.003 0.000 0.269 196 Q C -0.931 174.718 176.000 -0.586 0.000 1.022 196 Q CA -0.298 55.313 55.803 -0.320 0.000 0.796 196 Q CB 2.082 30.634 28.738 -0.310 0.000 1.271 196 Q HN 0.629 nan 8.270 nan 0.000 0.450 197 T N 0.947 115.226 114.554 -0.458 0.000 2.856 197 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 197 T C -0.357 174.076 174.700 -0.446 0.000 0.980 197 T CA -0.302 61.589 62.100 -0.349 0.000 1.091 197 T CB 0.368 69.154 68.868 -0.136 0.000 0.936 197 T HN 0.262 nan 8.240 nan 0.000 0.503 198 Y N 2.288 122.663 120.300 0.126 0.000 2.345 198 Y HA 0.548 5.096 4.550 -0.003 0.000 0.331 198 Y C -0.158 175.868 175.900 0.211 0.000 0.959 198 Y CA -1.901 56.332 58.100 0.221 0.000 1.204 198 Y CB 0.643 39.272 38.460 0.281 0.000 1.135 198 Y HN 0.602 nan 8.280 nan 0.000 0.477 199 I N 2.369 123.105 120.570 0.277 0.000 2.406 199 I HA 0.493 4.662 4.170 -0.003 0.000 0.290 199 I C -0.254 175.678 176.117 -0.309 0.000 0.999 199 I CA -1.156 60.144 61.300 0.001 0.000 1.124 199 I CB 1.184 39.169 38.000 -0.024 0.000 1.289 199 I HN 0.592 nan 8.210 nan 0.000 0.441 200 c N 3.029 121.197 118.600 -0.719 0.000 2.325 200 c HA 0.567 5.135 4.570 -0.003 0.000 0.347 200 c C 0.036 173.786 174.090 -0.566 0.000 1.263 200 c CA -0.667 54.936 56.329 -1.211 0.000 1.806 200 c CB -0.950 40.629 42.510 -1.552 0.000 2.405 200 c HN 0.822 nan 8.230 nan 0.000 0.537 201 N N 3.378 121.809 118.700 -0.449 0.000 2.868 201 N HA 0.369 5.107 4.740 -0.003 0.000 0.252 201 N C -0.083 175.304 175.510 -0.206 0.000 1.130 201 N CA -0.283 52.621 53.050 -0.243 0.000 1.026 201 N CB 0.728 39.123 38.487 -0.153 0.000 1.335 201 N HN 0.678 nan 8.380 nan 0.000 0.516 202 V N 1.218 121.011 119.914 -0.201 0.000 2.811 202 V HA 0.199 4.318 4.120 -0.003 0.000 0.302 202 V C 0.478 176.503 176.094 -0.114 0.000 1.063 202 V CA -0.275 61.929 62.300 -0.159 0.000 1.088 202 V CB 0.869 32.593 31.823 -0.166 0.000 0.982 202 V HN 0.626 nan 8.190 nan 0.000 0.485 203 N N 1.391 120.032 118.700 -0.098 0.000 2.664 203 N HA 0.149 4.888 4.740 -0.003 0.000 0.268 203 N C -1.217 174.273 175.510 -0.033 0.000 1.222 203 N CA -0.491 52.521 53.050 -0.062 0.000 0.805 203 N CB 0.659 39.114 38.487 -0.054 0.000 1.399 203 N HN 0.762 nan 8.380 nan 0.000 0.547 204 H N 3.400 122.378 119.070 -0.153 0.000 2.702 204 H HA 0.368 4.922 4.556 -0.003 0.000 0.252 204 H C 0.926 176.195 175.328 -0.099 0.000 1.493 204 H CA -0.069 55.881 56.048 -0.164 0.000 1.273 204 H CB 0.437 30.082 29.762 -0.193 0.000 1.537 204 H HN 0.429 nan 8.280 nan 0.000 0.547 205 K N 2.915 123.288 120.400 -0.044 0.000 2.044 205 K HA -0.093 4.226 4.320 -0.003 0.000 0.210 205 K C -0.965 175.514 176.600 -0.202 0.000 1.049 205 K CA 1.390 57.616 56.287 -0.102 0.000 0.927 205 K CB -0.707 31.762 32.500 -0.052 0.000 0.713 205 K HN 0.474 nan 8.250 nan 0.000 0.443 206 P HA -0.038 nan 4.420 nan 0.000 0.259 206 P C 0.182 177.221 177.300 -0.436 0.000 1.307 206 P CA 0.934 63.865 63.100 -0.281 0.000 0.768 206 P CB -0.003 31.618 31.700 -0.131 0.000 1.199 207 S N -2.861 112.499 115.700 -0.566 0.000 2.800 207 S HA 0.105 4.573 4.470 -0.003 0.000 0.266 207 S C 1.025 175.499 174.600 -0.211 0.000 1.029 207 S CA 0.130 58.102 58.200 -0.380 0.000 1.302 207 S CB -0.968 61.961 63.200 -0.452 0.000 1.212 207 S HN 0.139 nan 8.310 nan 0.000 0.683 208 N N 0.360 118.943 118.700 -0.194 0.000 2.951 208 N HA -0.186 4.552 4.740 -0.003 0.000 0.213 208 N C -0.649 174.809 175.510 -0.086 0.000 0.877 208 N CA 1.365 54.349 53.050 -0.111 0.000 1.042 208 N CB -2.075 36.367 38.487 -0.075 0.000 1.005 208 N HN 0.534 nan 8.380 nan 0.000 0.604 209 T N 1.647 116.149 114.554 -0.087 0.000 2.891 209 T HA 0.029 4.378 4.350 -0.003 0.000 0.296 209 T C 0.783 175.457 174.700 -0.043 0.000 1.025 209 T CA 0.771 62.844 62.100 -0.045 0.000 1.149 209 T CB 0.653 69.519 68.868 -0.005 0.000 1.007 209 T HN 0.211 nan 8.240 nan 0.000 0.528 210 K N 2.023 122.396 120.400 -0.045 0.000 3.209 210 K HA 0.281 4.600 4.320 -0.003 0.000 0.202 210 K C -0.369 176.194 176.600 -0.061 0.000 1.109 210 K CA -0.293 55.963 56.287 -0.052 0.000 0.968 210 K CB 0.864 33.337 32.500 -0.047 0.000 0.732 210 K HN 0.362 nan 8.250 nan 0.000 0.450 211 V N 1.492 121.364 119.914 -0.070 0.000 2.843 211 V HA -0.123 3.995 4.120 -0.003 0.000 0.305 211 V C 0.075 176.108 176.094 -0.102 0.000 1.120 211 V CA 0.903 63.153 62.300 -0.083 0.000 1.254 211 V CB 0.474 32.238 31.823 -0.098 0.000 0.901 211 V HN 0.401 nan 8.190 nan 0.000 0.503 212 D N 2.272 122.615 120.400 -0.095 0.000 2.552 212 D HA 0.289 4.927 4.640 -0.003 0.000 0.285 212 D C -0.309 175.933 176.300 -0.097 0.000 1.206 212 D CA -0.516 53.420 54.000 -0.108 0.000 0.826 212 D CB 0.535 41.286 40.800 -0.083 0.000 1.179 212 D HN 0.442 nan 8.370 nan 0.000 0.508 213 K N 1.147 121.478 120.400 -0.114 0.000 2.270 213 K HA 0.283 4.601 4.320 -0.003 0.000 0.276 213 K C -0.366 176.192 176.600 -0.071 0.000 1.023 213 K CA -0.329 55.910 56.287 -0.080 0.000 0.955 213 K CB 0.715 33.167 32.500 -0.080 0.000 0.975 213 K HN 0.006 nan 8.250 nan 0.000 0.471 214 K N 2.299 122.691 120.400 -0.013 0.000 2.206 214 K HA 0.577 4.896 4.320 -0.003 0.000 0.264 214 K C -1.370 175.280 176.600 0.084 0.000 0.967 214 K CA -0.748 55.558 56.287 0.032 0.000 0.844 214 K CB 1.339 33.858 32.500 0.032 0.000 1.099 214 K HN 0.688 nan 8.250 nan 0.000 0.441 215 A N 4.348 127.265 122.820 0.161 0.000 2.271 215 A HA 0.402 4.720 4.320 -0.003 0.000 0.317 215 A C -0.921 176.779 177.584 0.194 0.000 1.245 215 A CA -0.563 51.593 52.037 0.198 0.000 0.857 215 A CB 0.730 19.907 19.000 0.296 0.000 1.175 215 A HN 0.748 nan 8.150 nan 0.000 0.512 216 E N 2.547 122.830 120.200 0.137 0.000 2.343 216 E HA 0.381 4.730 4.350 -0.003 0.000 0.270 216 E C -2.674 173.981 176.600 0.093 0.000 0.895 216 E CA -1.882 54.586 56.400 0.113 0.000 0.767 216 E CB 2.180 31.926 29.700 0.078 0.000 1.248 216 E HN 0.464 nan 8.360 nan 0.000 0.440 217 P HA 0.008 nan 4.420 nan 0.000 0.259 217 P C -0.356 176.973 177.300 0.049 0.000 1.635 217 P CA 0.319 63.457 63.100 0.063 0.000 1.199 217 P CB 0.014 31.749 31.700 0.058 0.000 1.850 218 K N 0.369 120.799 120.400 0.049 0.000 1.939 218 K HA -0.277 4.041 4.320 -0.003 0.000 0.165 218 K C 0.883 177.504 176.600 0.035 0.000 1.508 218 K CA 1.368 57.678 56.287 0.039 0.000 0.525 218 K CB -2.123 30.396 32.500 0.031 0.000 0.615 218 K HN 0.403 nan 8.250 nan 0.000 0.888 219 S N -1.869 113.847 115.700 0.027 0.000 4.193 219 S HA 0.133 4.602 4.470 -0.003 0.000 0.211 219 S C -1.082 173.529 174.600 0.018 0.000 1.162 219 S CA 0.324 58.538 58.200 0.023 0.000 1.039 219 S CB 0.580 63.794 63.200 0.022 0.000 1.371 219 S HN 0.735 nan 8.310 nan 0.000 0.550 220 C N 2.570 121.880 119.300 0.016 0.000 1.949 220 C HA 0.329 4.787 4.460 -0.003 0.000 0.239 220 C C 0.086 175.083 174.990 0.011 0.000 0.871 220 C CA 0.896 59.922 59.018 0.013 0.000 3.077 220 C CB -2.561 25.186 27.740 0.012 0.000 1.766 220 C HN 1.023 nan 8.230 nan 0.000 0.292 221 D N 0.000 120.406 120.400 0.010 0.000 6.856 221 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 221 D CA 0.000 nan 54.000 nan 0.000 0.868 221 D CB 0.000 nan 40.800 nan 0.000 0.688 221 D HN 0.000 nan 8.370 nan 0.000 0.683