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_E 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 0.000 175.871 176.000 -0.216 0.000 1.003 1 Q CA 0.000 55.721 55.803 -0.137 0.000 1.022 1 Q CB 0.000 28.672 28.738 -0.110 0.000 1.108 2 E N 1.396 121.369 120.200 -0.378 0.000 2.422 2 E HA 0.187 4.537 4.350 0.000 0.000 0.260 2 E C -0.052 176.294 176.600 -0.423 0.000 1.108 2 E CA 0.718 56.680 56.400 -0.730 0.000 0.943 2 E CB 0.573 29.481 29.700 -1.320 0.000 0.961 2 E HN 0.050 nan 8.360 nan 0.000 0.443 3 Q N 0.744 120.352 119.800 -0.320 0.000 2.578 3 Q HA 0.475 4.815 4.340 0.000 0.000 0.284 3 Q C -2.010 174.085 176.000 0.158 0.000 0.960 3 Q CA -0.578 55.210 55.803 -0.026 0.000 0.809 3 Q CB 1.365 30.094 28.738 -0.015 0.000 1.462 3 Q HN 0.428 nan 8.270 nan 0.000 0.392 4 L N 1.287 122.599 121.223 0.149 0.000 2.482 4 L HA 0.756 5.096 4.340 0.000 0.000 0.263 4 L C -1.290 175.645 176.870 0.108 0.000 0.957 4 L CA -0.891 54.036 54.840 0.146 0.000 0.836 4 L CB 2.400 44.534 42.059 0.125 0.000 1.324 4 L HN 0.334 nan 8.230 nan 0.000 0.406 5 V N 1.365 121.333 119.914 0.091 0.000 2.668 5 V HA 0.478 4.598 4.120 0.000 0.000 0.304 5 V C -0.739 175.409 176.094 0.090 0.000 1.071 5 V CA -0.710 61.639 62.300 0.082 0.000 0.894 5 V CB 1.981 33.845 31.823 0.068 0.000 1.008 5 V HN 0.771 nan 8.190 nan 0.000 0.425 6 E N 2.999 123.257 120.200 0.096 0.000 2.212 6 E HA 0.824 5.174 4.350 0.000 0.000 0.270 6 E C -0.598 176.068 176.600 0.109 0.000 0.956 6 E CA -0.624 55.866 56.400 0.151 0.000 0.825 6 E CB 2.348 32.199 29.700 0.251 0.000 1.167 6 E HN 0.688 nan 8.360 nan 0.000 0.400 7 S N -0.967 114.802 115.700 0.114 0.000 2.685 7 S HA 0.746 5.216 4.470 0.000 0.000 0.282 7 S C 0.697 175.320 174.600 0.038 0.000 1.159 7 S CA -0.405 57.831 58.200 0.059 0.000 0.833 7 S CB 1.410 64.636 63.200 0.042 0.000 1.151 7 S HN 1.141 nan 8.310 nan 0.000 0.485 8 G N -0.367 108.434 108.800 0.002 0.000 2.213 8 G HA2 -0.044 3.916 3.960 0.000 0.000 0.236 8 G HA3 -0.044 3.916 3.960 0.000 0.000 0.236 8 G C 0.571 175.441 174.900 -0.049 0.000 0.991 8 G CA -0.054 45.027 45.100 -0.031 0.000 0.629 8 G HN 1.634 nan 8.290 nan 0.000 0.517 9 G N 0.409 109.193 108.800 -0.026 0.000 2.346 9 G HA2 0.500 4.460 3.960 0.000 0.000 0.275 9 G HA3 0.500 4.460 3.960 0.000 0.000 0.275 9 G C 0.050 174.933 174.900 -0.029 0.000 1.190 9 G CA 0.832 45.919 45.100 -0.022 0.000 1.015 9 G HN 0.725 nan 8.290 nan 0.000 0.441 10 R N 2.516 122.993 120.500 -0.039 0.000 2.710 10 R HA 0.344 4.684 4.340 0.000 0.000 0.270 10 R C -0.938 175.337 176.300 -0.041 0.000 1.021 10 R CA -1.052 55.021 56.100 -0.044 0.000 0.889 10 R CB 1.394 31.667 30.300 -0.045 0.000 1.243 10 R HN 0.430 nan 8.270 nan 0.000 0.464 11 L N 5.029 126.221 121.223 -0.052 0.000 2.462 11 L HA 0.280 4.620 4.340 0.000 0.000 0.272 11 L C -0.838 176.036 176.870 0.006 0.000 1.166 11 L CA 0.378 55.198 54.840 -0.033 0.000 0.880 11 L CB 0.642 42.660 42.059 -0.068 0.000 1.142 11 L HN 0.545 nan 8.230 nan 0.000 0.473 12 V N 1.734 121.662 119.914 0.025 0.000 2.962 12 V HA 0.655 4.775 4.120 0.000 0.000 0.313 12 V C 0.269 176.392 176.094 0.047 0.000 1.099 12 V CA -0.738 61.575 62.300 0.022 0.000 0.971 12 V CB 1.568 33.383 31.823 -0.012 0.000 1.028 12 V HN 0.819 nan 8.190 nan 0.000 0.430 13 T N 1.076 115.653 114.554 0.038 0.000 2.828 13 T HA 0.519 4.869 4.350 0.000 0.000 0.290 13 T C -2.618 172.099 174.700 0.028 0.000 1.019 13 T CA -1.251 60.875 62.100 0.043 0.000 1.031 13 T CB 0.553 69.440 68.868 0.031 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 1.181 178.483 177.300 0.004 0.000 1.228 14 P CA 0.514 63.628 63.100 0.022 0.000 0.786 14 P CB 0.384 32.103 31.700 0.032 0.000 0.927 15 G N 1.559 110.353 108.800 -0.009 0.000 2.304 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.252 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.252 15 G C 0.410 175.287 174.900 -0.039 0.000 1.014 15 G CA 0.553 45.639 45.100 -0.025 0.000 0.619 15 G HN 0.857 nan 8.290 nan 0.000 0.525 16 T N 0.023 114.557 114.554 -0.033 0.000 2.848 16 T HA 0.680 5.030 4.350 0.000 0.000 0.283 16 T C 0.672 175.334 174.700 -0.064 0.000 0.919 16 T CA 0.695 62.770 62.100 -0.040 0.000 1.071 16 T CB 1.063 69.917 68.868 -0.023 0.000 0.912 16 T HN 1.778 nan 8.240 nan 0.000 0.570 17 A N 4.739 127.509 122.820 -0.083 0.000 2.540 17 A HA 0.510 4.830 4.320 0.000 0.000 0.239 17 A C 0.116 177.629 177.584 -0.118 0.000 1.061 17 A CA -0.480 51.486 52.037 -0.118 0.000 0.758 17 A CB -0.071 18.856 19.000 -0.122 0.000 0.991 17 A HN 1.033 nan 8.150 nan 0.000 0.502 18 L N 1.962 123.092 121.223 -0.156 0.000 2.323 18 L HA 0.786 5.126 4.340 0.000 0.000 0.265 18 L C -0.439 176.316 176.870 -0.192 0.000 1.012 18 L CA -0.353 54.394 54.840 -0.154 0.000 0.820 18 L CB 2.503 44.465 42.059 -0.161 0.000 1.334 18 L HN 0.668 nan 8.230 nan 0.000 0.427 19 T N 3.477 117.929 114.554 -0.169 0.000 2.881 19 T HA 0.501 4.851 4.350 0.000 0.000 0.291 19 T C -0.548 174.045 174.700 -0.180 0.000 0.990 19 T CA -0.384 61.607 62.100 -0.181 0.000 0.976 19 T CB 1.196 69.987 68.868 -0.127 0.000 0.970 19 T HN 0.327 nan 8.240 nan 0.000 0.438 20 L N 2.753 123.819 121.223 -0.263 0.000 2.379 20 L HA 0.779 5.119 4.340 0.000 0.000 0.269 20 L C 0.811 177.624 176.870 -0.095 0.000 1.084 20 L CA -0.703 53.998 54.840 -0.232 0.000 0.802 20 L CB 1.466 43.248 42.059 -0.462 0.000 1.175 20 L HN 0.701 nan 8.230 nan 0.000 0.448 21 T N -0.492 114.115 114.554 0.087 0.000 2.893 21 T HA 0.460 4.810 4.350 0.000 0.000 0.293 21 T C -1.099 173.794 174.700 0.322 0.000 1.027 21 T CA -0.682 61.528 62.100 0.184 0.000 0.988 21 T CB 1.607 70.529 68.868 0.090 0.000 1.043 21 T HN 0.692 nan 8.240 nan 0.000 0.461 22 c N 4.988 123.779 118.600 0.318 0.000 2.346 22 c HA 0.613 5.183 4.570 0.000 0.000 0.326 22 c C -0.148 174.009 174.090 0.112 0.000 1.224 22 c CA -0.747 55.699 56.329 0.194 0.000 1.408 22 c CB -0.419 42.118 42.510 0.046 0.000 2.089 22 c HN 1.045 nan 8.230 nan 0.000 0.456 23 K N 5.419 125.878 120.400 0.098 0.000 2.127 23 K HA 0.326 4.646 4.320 0.000 0.000 0.261 23 K C -0.225 176.444 176.600 0.116 0.000 1.129 23 K CA -0.186 56.156 56.287 0.091 0.000 0.993 23 K CB 0.371 32.918 32.500 0.078 0.000 1.410 23 K HN 0.589 nan 8.250 nan 0.000 0.380 24 V N 2.572 122.561 119.914 0.126 0.000 2.508 24 V HA 0.100 4.220 4.120 0.000 0.000 0.281 24 V C 0.079 176.334 176.094 0.267 0.000 1.041 24 V CA -0.235 62.199 62.300 0.223 0.000 1.016 24 V CB 0.520 32.425 31.823 0.136 0.000 0.984 24 V HN 0.811 nan 8.190 nan 0.000 0.478 25 S N 2.349 118.260 115.700 0.352 0.000 2.652 25 S HA 0.680 5.150 4.470 0.000 0.000 0.273 25 S C 0.276 174.884 174.600 0.015 0.000 1.172 25 S CA -0.064 58.245 58.200 0.180 0.000 1.009 25 S CB 1.373 64.628 63.200 0.092 0.000 1.094 25 S HN 1.774 nan 8.310 nan 0.000 0.471 26 G N 1.007 109.807 108.800 0.000 0.000 2.184 26 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 26 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 26 G C -0.345 174.415 174.900 -0.233 0.000 0.995 26 G CA -0.755 44.254 45.100 -0.152 0.000 0.651 26 G HN 0.673 nan 8.290 nan 0.000 0.511 27 F N 2.856 122.816 119.950 0.016 0.000 2.468 27 F HA 0.395 4.922 4.527 0.000 0.000 0.356 27 F C 1.983 177.808 175.800 0.040 0.000 1.167 27 F CA 0.416 58.420 58.000 0.006 0.000 1.135 27 F CB 1.205 40.241 39.000 0.060 0.000 1.197 27 F HN 0.184 nan 8.300 nan 0.000 0.569 28 S N 4.060 119.829 115.700 0.115 0.000 2.374 28 S HA -0.197 4.273 4.470 0.000 0.000 0.227 28 S C 0.800 175.476 174.600 0.126 0.000 1.037 28 S CA 0.614 58.867 58.200 0.088 0.000 1.024 28 S CB -1.011 62.214 63.200 0.041 0.000 0.861 28 S HN 0.521 nan 8.310 nan 0.000 0.456 29 L N 2.126 123.451 121.223 0.169 0.000 2.455 29 L HA 0.395 4.735 4.340 0.000 0.000 0.272 29 L C 1.470 178.480 176.870 0.232 0.000 1.174 29 L CA -0.171 54.780 54.840 0.185 0.000 0.869 29 L CB -0.127 42.040 42.059 0.179 0.000 1.130 29 L HN 0.248 nan 8.230 nan 0.000 0.474 30 S N 2.870 118.657 115.700 0.146 0.000 2.404 30 S HA 0.012 4.482 4.470 0.000 0.000 0.216 30 S C 0.926 175.533 174.600 0.013 0.000 1.039 30 S CA 0.435 58.684 58.200 0.082 0.000 1.062 30 S CB -0.976 62.259 63.200 0.057 0.000 1.046 30 S HN 0.940 nan 8.310 nan 0.000 0.415 31 G N 0.703 109.510 108.800 0.011 0.000 2.448 31 G HA2 0.653 4.613 3.960 0.000 0.000 0.324 31 G HA3 0.653 4.613 3.960 0.000 0.000 0.324 31 G C -0.815 173.937 174.900 -0.246 0.000 1.203 31 G CA -1.007 43.996 45.100 -0.162 0.000 0.954 31 G HN 0.707 nan 8.290 nan 0.000 0.480 32 F N -1.666 117.788 119.950 -0.826 0.000 3.052 32 F HA 0.668 5.195 4.527 0.000 0.000 0.323 32 F C -1.786 173.286 175.800 -1.214 0.000 1.178 32 F CA -2.437 54.946 58.000 -1.028 0.000 0.892 32 F CB 1.029 39.743 39.000 -0.476 0.000 1.416 32 F HN 0.433 nan 8.300 nan 0.000 0.488 33 W N 2.363 123.470 121.300 -0.321 0.000 2.322 33 W HA 0.658 5.318 4.660 0.000 0.000 0.307 33 W C -1.048 175.392 176.519 -0.131 0.000 1.220 33 W CA -0.500 56.698 57.345 -0.245 0.000 1.210 33 W CB 1.596 30.990 29.460 -0.109 0.000 1.223 33 W HN 0.465 nan 8.180 nan 0.000 0.511 34 L N 5.906 127.154 121.223 0.042 0.000 2.342 34 L HA 0.390 4.730 4.340 0.000 0.000 0.276 34 L C -0.494 176.255 176.870 -0.201 0.000 0.997 34 L CA -0.197 54.560 54.840 -0.138 0.000 0.838 34 L CB 0.333 42.261 42.059 -0.218 0.000 1.224 34 L HN 0.391 nan 8.230 nan 0.000 0.416 35 N N 3.399 121.840 118.700 -0.431 0.000 2.456 35 N HA 0.335 5.075 4.740 0.000 0.000 0.296 35 N C -1.558 173.608 175.510 -0.575 0.000 1.102 35 N CA -0.518 52.266 53.050 -0.443 0.000 0.924 35 N CB 1.403 39.561 38.487 -0.548 0.000 1.186 35 N HN 0.413 nan 8.380 nan 0.000 0.492 36 W N 1.007 122.141 121.300 -0.277 0.000 2.376 36 W HA 0.449 5.109 4.660 0.000 0.000 0.312 36 W C -0.556 175.936 176.519 -0.045 0.000 1.060 36 W CA -0.565 56.725 57.345 -0.090 0.000 1.221 36 W CB 1.246 30.684 29.460 -0.037 0.000 1.281 36 W HN 0.022 nan 8.180 nan 0.000 0.456 37 V N 5.268 125.419 119.914 0.396 0.000 2.483 37 V HA 0.483 4.603 4.120 0.000 0.000 0.297 37 V C 0.095 176.467 176.094 0.464 0.000 1.027 37 V CA -1.217 61.340 62.300 0.429 0.000 0.855 37 V CB 1.208 33.335 31.823 0.507 0.000 0.995 37 V HN 0.588 nan 8.190 nan 0.000 0.424 38 R N 3.704 124.348 120.500 0.239 0.000 2.607 38 R HA 0.805 5.145 4.340 0.000 0.000 0.261 38 R C -0.620 175.725 176.300 0.074 0.000 1.051 38 R CA -0.831 55.241 56.100 -0.047 0.000 1.110 38 R CB 1.635 31.522 30.300 -0.688 0.000 1.158 38 R HN 0.628 nan 8.270 nan 0.000 0.543 39 Q N 1.234 121.064 119.800 0.049 0.000 2.759 39 Q HA 0.336 4.676 4.340 0.000 0.000 0.225 39 Q C -1.433 174.604 176.000 0.062 0.000 0.823 39 Q CA -0.367 55.486 55.803 0.083 0.000 0.828 39 Q CB 1.730 30.568 28.738 0.166 0.000 1.425 39 Q HN 0.887 nan 8.270 nan 0.000 0.449 40 A N 3.987 126.817 122.820 0.016 0.000 2.387 40 A HA 0.448 4.768 4.320 0.000 0.000 0.251 40 A C -2.079 175.542 177.584 0.062 0.000 1.113 40 A CA -0.768 51.291 52.037 0.037 0.000 0.794 40 A CB -0.369 18.642 19.000 0.018 0.000 1.069 40 A HN 0.627 nan 8.150 nan 0.000 0.506 41 P HA 0.096 nan 4.420 nan 0.000 0.257 41 P C 0.634 177.974 177.300 0.066 0.000 1.189 41 P CA 1.598 64.752 63.100 0.089 0.000 0.780 41 P CB -0.242 31.528 31.700 0.116 0.000 0.772 42 G N 2.665 111.501 108.800 0.061 0.000 2.323 42 G HA2 -0.236 3.724 3.960 0.000 0.000 0.292 42 G HA3 -0.236 3.724 3.960 0.000 0.000 0.292 42 G C 0.103 175.019 174.900 0.026 0.000 1.040 42 G CA 0.086 45.212 45.100 0.042 0.000 0.942 42 G HN 0.544 nan 8.290 nan 0.000 0.506 43 K N -0.808 119.606 120.400 0.023 0.000 2.279 43 K HA 0.739 5.059 4.320 0.000 0.000 0.238 43 K C 0.889 177.491 176.600 0.002 0.000 1.084 43 K CA -0.210 56.082 56.287 0.008 0.000 0.885 43 K CB 1.085 33.585 32.500 0.000 0.000 1.319 43 K HN 0.319 nan 8.250 nan 0.000 0.494 44 G N 0.261 109.057 108.800 -0.006 0.000 2.547 44 G HA2 0.439 4.399 3.960 0.000 0.000 0.291 44 G HA3 0.439 4.399 3.960 0.000 0.000 0.291 44 G C -0.245 174.659 174.900 0.007 0.000 1.211 44 G CA -0.726 44.370 45.100 -0.006 0.000 0.950 44 G HN 0.293 nan 8.290 nan 0.000 0.504 45 L N 0.169 121.403 121.223 0.018 0.000 2.380 45 L HA 0.307 4.647 4.340 0.000 0.000 0.273 45 L C 0.079 177.021 176.870 0.120 0.000 1.138 45 L CA 0.163 55.044 54.840 0.068 0.000 0.832 45 L CB 0.727 42.828 42.059 0.070 0.000 1.124 45 L HN 0.510 nan 8.230 nan 0.000 0.454 46 E N 2.303 122.612 120.200 0.182 0.000 2.241 46 E HA 0.140 4.490 4.350 0.000 0.000 0.263 46 E C -1.436 175.446 176.600 0.469 0.000 0.882 46 E CA -0.619 55.942 56.400 0.268 0.000 0.769 46 E CB 1.855 31.623 29.700 0.114 0.000 1.185 46 E HN 0.438 nan 8.360 nan 0.000 0.415 47 W N 4.645 126.137 121.300 0.320 0.000 2.304 47 W HA 0.163 4.823 4.660 0.000 0.000 0.313 47 W C 0.042 176.752 176.519 0.319 0.000 1.323 47 W CA -0.094 57.434 57.345 0.306 0.000 1.223 47 W CB 0.714 30.318 29.460 0.240 0.000 1.237 47 W HN 0.373 nan 8.180 nan 0.000 0.535 48 V N 5.746 125.559 119.914 -0.168 0.000 2.575 48 V HA 0.432 4.552 4.120 0.000 0.000 0.242 48 V C 1.167 176.628 176.094 -1.054 0.000 1.045 48 V CA 1.163 63.154 62.300 -0.516 0.000 1.065 48 V CB -0.870 30.793 31.823 -0.267 0.000 0.717 48 V HN 0.867 nan 8.190 nan 0.000 0.467 49 G N -1.496 106.361 108.800 -1.573 0.000 2.321 49 G HA2 0.708 4.668 3.960 0.000 0.000 0.296 49 G HA3 0.708 4.668 3.960 0.000 0.000 0.296 49 G C -1.697 172.623 174.900 -0.967 0.000 1.287 49 G CA 0.213 44.337 45.100 -1.627 0.000 0.846 49 G HN 0.785 nan 8.290 nan 0.000 0.508 50 A N -1.153 121.494 122.820 -0.290 0.000 2.599 50 A HA 0.881 5.201 4.320 0.000 0.000 0.290 50 A C -1.794 175.978 177.584 0.313 0.000 1.101 50 A CA -0.367 51.761 52.037 0.152 0.000 0.674 50 A CB 1.500 20.759 19.000 0.432 0.000 1.277 50 A HN 1.783 nan 8.150 nan 0.000 0.419 51 I N -0.270 120.521 120.570 0.368 0.000 2.656 51 I HA 0.451 4.621 4.170 0.000 0.000 0.292 51 I C -1.855 174.207 176.117 -0.091 0.000 1.144 51 I CA -0.615 60.804 61.300 0.198 0.000 1.038 51 I CB 1.865 39.885 38.000 0.033 0.000 1.244 51 I HN 0.758 nan 8.210 nan 0.000 0.420 52 Y N 7.080 127.118 120.300 -0.437 0.000 2.404 52 Y HA 0.339 4.889 4.550 0.000 0.000 0.344 52 Y C 1.366 176.987 175.900 -0.464 0.000 0.995 52 Y CA 0.101 57.729 58.100 -0.787 0.000 1.201 52 Y CB 0.785 38.669 38.460 -0.960 0.000 1.151 52 Y HN 0.592 nan 8.280 nan 0.000 0.517 53 R N 2.713 122.832 120.500 -0.636 0.000 2.122 53 R HA -0.232 4.108 4.340 0.000 0.000 0.236 53 R C 2.163 178.338 176.300 -0.208 0.000 1.129 53 R CA 1.943 57.746 56.100 -0.495 0.000 0.925 53 R CB -0.891 28.878 30.300 -0.885 0.000 0.850 53 R HN 1.010 nan 8.270 nan 0.000 0.431 54 G N 0.209 108.965 108.800 -0.074 0.000 2.479 54 G HA2 -0.244 3.716 3.960 0.000 0.000 0.220 54 G HA3 -0.244 3.716 3.960 0.000 0.000 0.220 54 G C 0.809 175.689 174.900 -0.033 0.000 1.115 54 G CA 1.097 46.180 45.100 -0.028 0.000 0.757 54 G HN 0.504 nan 8.290 nan 0.000 0.560 55 S N -1.553 114.135 115.700 -0.020 0.000 2.589 55 S HA 0.635 5.105 4.470 0.000 0.000 0.272 55 S C 0.796 175.371 174.600 -0.042 0.000 1.096 55 S CA 0.061 58.235 58.200 -0.042 0.000 0.985 55 S CB 1.503 64.667 63.200 -0.060 0.000 1.278 55 S HN 0.481 nan 8.310 nan 0.000 0.528 56 G N 0.256 109.033 108.800 -0.038 0.000 4.543 56 G HA2 0.385 4.345 3.960 0.000 0.000 0.286 56 G HA3 0.385 4.345 3.960 0.000 0.000 0.286 56 G C -0.374 174.501 174.900 -0.041 0.000 1.112 56 G CA -0.294 44.784 45.100 -0.037 0.000 0.870 56 G HN 0.541 nan 8.290 nan 0.000 0.540 57 S N 0.913 116.605 115.700 -0.013 0.000 2.681 57 S HA 0.264 4.734 4.470 0.000 0.000 0.313 57 S C 0.124 174.741 174.600 0.029 0.000 1.137 57 S CA -0.280 57.929 58.200 0.015 0.000 1.045 57 S CB 0.195 63.517 63.200 0.203 0.000 1.208 57 S HN 0.500 nan 8.310 nan 0.000 0.523 58 E N 2.789 122.878 120.200 -0.185 0.000 2.200 58 E HA 0.288 4.638 4.350 0.000 0.000 0.283 58 E C -1.262 175.053 176.600 -0.474 0.000 1.015 58 E CA -0.229 56.037 56.400 -0.223 0.000 0.819 58 E CB 0.909 30.548 29.700 -0.101 0.000 1.081 58 E HN 0.550 nan 8.360 nan 0.000 0.397 59 W N 2.936 124.135 121.300 -0.168 0.000 2.715 59 W HA 0.358 5.018 4.660 0.000 0.000 0.331 59 W C -0.912 175.421 176.519 -0.311 0.000 1.031 59 W CA -0.523 56.819 57.345 -0.006 0.000 1.237 59 W CB 0.840 30.463 29.460 0.271 0.000 1.378 59 W HN 0.507 nan 8.180 nan 0.000 0.454 60 Y N 1.326 121.771 120.300 0.243 0.000 2.675 60 Y HA 0.829 5.379 4.550 0.000 0.000 0.328 60 Y C 0.569 176.552 175.900 0.138 0.000 1.092 60 Y CA -1.569 56.502 58.100 -0.047 0.000 1.190 60 Y CB 1.049 39.436 38.460 -0.122 0.000 1.350 60 Y HN 0.410 nan 8.280 nan 0.000 0.525 61 A N -0.245 122.599 122.820 0.040 0.000 2.299 61 A HA 0.479 4.799 4.320 0.000 0.000 0.332 61 A C 0.963 178.489 177.584 -0.098 0.000 1.131 61 A CA -0.053 52.040 52.037 0.094 0.000 0.844 61 A CB 0.326 19.321 19.000 -0.009 0.000 1.251 61 A HN 0.870 nan 8.150 nan 0.000 0.486 62 S N 0.698 116.446 115.700 0.079 0.000 2.393 62 S HA -0.283 4.187 4.470 0.000 0.000 0.234 62 S C 1.709 176.391 174.600 0.136 0.000 1.064 62 S CA 2.175 60.458 58.200 0.138 0.000 1.088 62 S CB -0.946 62.388 63.200 0.224 0.000 0.939 62 S HN 0.977 nan 8.310 nan 0.000 0.448 63 W N 2.251 123.624 121.300 0.120 0.000 2.444 63 W HA 0.327 4.987 4.660 0.000 0.000 0.308 63 W C 2.507 179.089 176.519 0.106 0.000 1.183 63 W CA 0.483 57.889 57.345 0.101 0.000 1.340 63 W CB -1.457 28.058 29.460 0.092 0.000 1.138 63 W HN 0.407 nan 8.180 nan 0.000 0.510 64 A N 2.433 124.913 122.820 -0.567 0.000 1.908 64 A HA -0.184 4.137 4.320 0.000 0.000 0.218 64 A C 1.435 178.926 177.584 -0.154 0.000 1.181 64 A CA 1.722 53.434 52.037 -0.540 0.000 0.627 64 A CB -1.192 17.079 19.000 -1.216 0.000 0.818 64 A HN 0.435 nan 8.150 nan 0.000 0.445 65 K N -0.468 119.824 120.400 -0.180 0.000 2.473 65 K HA 0.301 4.621 4.320 0.000 0.000 0.277 65 K C 0.885 177.402 176.600 -0.138 0.000 1.052 65 K CA 0.464 56.627 56.287 -0.208 0.000 1.114 65 K CB -0.132 32.317 32.500 -0.084 0.000 0.869 65 K HN 0.873 nan 8.250 nan 0.000 0.481 66 G N 4.024 112.688 108.800 -0.227 0.000 3.597 66 G HA2 -0.368 3.592 3.960 0.000 0.000 0.202 66 G HA3 -0.368 3.592 3.960 0.000 0.000 0.202 66 G C 0.824 175.647 174.900 -0.128 0.000 1.702 66 G CA -0.060 44.956 45.100 -0.140 0.000 1.354 66 G HN 0.705 nan 8.290 nan 0.000 0.609 67 R N 0.691 121.166 120.500 -0.040 0.000 2.357 67 R HA 0.390 4.730 4.340 0.000 0.000 0.202 67 R C 0.123 176.242 176.300 -0.301 0.000 1.047 67 R CA 0.711 56.758 56.100 -0.089 0.000 1.034 67 R CB -0.256 30.058 30.300 0.024 0.000 0.875 67 R HN 0.354 nan 8.270 nan 0.000 0.473 68 F N 0.011 119.827 119.950 -0.224 0.000 2.576 68 F HA 0.384 4.911 4.527 0.000 0.000 0.313 68 F C -0.262 175.376 175.800 -0.271 0.000 1.078 68 F CA -0.861 57.014 58.000 -0.208 0.000 0.921 68 F CB 2.782 41.703 39.000 -0.132 0.000 1.232 68 F HN -0.270 nan 8.300 nan 0.000 0.459 69 T N 3.799 118.400 114.554 0.078 0.000 3.066 69 T HA 0.492 4.842 4.350 0.000 0.000 0.318 69 T C -0.598 174.196 174.700 0.157 0.000 0.979 69 T CA -0.390 61.776 62.100 0.109 0.000 1.025 69 T CB 0.589 69.440 68.868 -0.029 0.000 1.002 69 T HN 0.271 nan 8.240 nan 0.000 0.453 70 I N 2.633 123.373 120.570 0.283 0.000 2.365 70 I HA 0.449 4.619 4.170 0.000 0.000 0.291 70 I C 0.227 176.399 176.117 0.091 0.000 1.004 70 I CA -0.299 61.079 61.300 0.129 0.000 1.311 70 I CB 1.216 39.262 38.000 0.077 0.000 1.401 70 I HN 0.495 nan 8.210 nan 0.000 0.491 71 S N 4.005 119.744 115.700 0.065 0.000 2.707 71 S HA 0.269 4.739 4.470 0.000 0.000 0.303 71 S C -0.804 173.813 174.600 0.030 0.000 1.132 71 S CA -0.825 57.395 58.200 0.034 0.000 1.046 71 S CB 1.338 64.546 63.200 0.014 0.000 1.004 71 S HN 0.621 nan 8.310 nan 0.000 0.483 72 D N 2.165 122.564 120.400 -0.001 0.000 2.264 72 D HA 0.612 5.253 4.640 0.000 0.000 0.249 72 D C 0.298 176.577 176.300 -0.034 0.000 1.070 72 D CA 0.251 54.231 54.000 -0.034 0.000 0.912 72 D CB 0.954 41.703 40.800 -0.084 0.000 1.193 72 D HN 0.555 nan 8.370 nan 0.000 0.427 73 T N -0.813 113.718 114.554 -0.039 0.000 2.754 73 T HA 0.355 4.705 4.350 0.000 0.000 0.296 73 T C 1.163 175.841 174.700 -0.038 0.000 1.205 73 T CA 0.073 62.154 62.100 -0.030 0.000 1.009 73 T CB 0.788 69.650 68.868 -0.011 0.000 1.368 73 T HN 0.283 nan 8.240 nan 0.000 0.509 74 S N 0.941 116.626 115.700 -0.025 0.000 2.377 74 S HA 0.012 4.482 4.470 0.000 0.000 0.224 74 S C 1.045 175.640 174.600 -0.008 0.000 1.042 74 S CA 1.559 59.748 58.200 -0.018 0.000 1.086 74 S CB -1.329 61.866 63.200 -0.008 0.000 0.995 74 S HN 1.733 nan 8.310 nan 0.000 0.428 75 T N -0.723 113.833 114.554 0.004 0.000 3.176 75 T HA 0.660 5.010 4.350 0.000 0.000 0.337 75 T C -0.560 174.154 174.700 0.024 0.000 0.957 75 T CA -0.365 61.747 62.100 0.019 0.000 1.092 75 T CB 1.470 70.357 68.868 0.031 0.000 1.018 75 T HN 0.536 nan 8.240 nan 0.000 0.473 76 T N -0.737 113.836 114.554 0.031 0.000 2.606 76 T HA 0.621 4.971 4.350 0.000 0.000 0.289 76 T C -0.128 174.598 174.700 0.044 0.000 1.113 76 T CA -0.835 61.281 62.100 0.026 0.000 1.106 76 T CB 0.200 69.087 68.868 0.031 0.000 1.611 76 T HN 0.582 nan 8.240 nan 0.000 0.471 77 V N 2.561 122.506 119.914 0.051 0.000 2.617 77 V HA 0.429 4.549 4.120 0.000 0.000 0.304 77 V C 1.036 177.289 176.094 0.264 0.000 1.040 77 V CA 0.260 62.634 62.300 0.123 0.000 1.149 77 V CB -0.263 31.614 31.823 0.089 0.000 0.914 77 V HN 1.189 nan 8.190 nan 0.000 0.487 78 T N 3.346 118.037 114.554 0.228 0.000 2.926 78 T HA 0.775 5.125 4.350 0.000 0.000 0.289 78 T C -1.056 173.634 174.700 -0.016 0.000 1.054 78 T CA -0.899 61.281 62.100 0.134 0.000 1.015 78 T CB 1.811 70.693 68.868 0.023 0.000 1.167 78 T HN 0.636 nan 8.240 nan 0.000 0.526 79 L N 1.184 122.193 121.223 -0.356 0.000 2.491 79 L HA 0.601 4.941 4.340 0.000 0.000 0.267 79 L C -0.689 175.951 176.870 -0.383 0.000 0.971 79 L CA -0.482 54.015 54.840 -0.571 0.000 0.857 79 L CB 1.670 42.852 42.059 -1.462 0.000 1.226 79 L HN 0.861 nan 8.230 nan 0.000 0.408 80 K N 4.506 124.759 120.400 -0.244 0.000 2.183 80 K HA 0.563 4.883 4.320 0.000 0.000 0.274 80 K C -1.173 175.191 176.600 -0.395 0.000 1.009 80 K CA -0.684 55.447 56.287 -0.260 0.000 0.888 80 K CB 0.974 33.367 32.500 -0.178 0.000 1.078 80 K HN 0.632 nan 8.250 nan 0.000 0.459 81 L N 4.963 125.905 121.223 -0.470 0.000 2.407 81 L HA 0.104 4.444 4.340 0.000 0.000 0.261 81 L C 1.620 178.225 176.870 -0.442 0.000 1.108 81 L CA -0.195 54.237 54.840 -0.680 0.000 0.995 81 L CB 0.747 42.468 42.059 -0.564 0.000 1.349 81 L HN 0.873 nan 8.230 nan 0.000 0.423 82 T N -1.986 112.323 114.554 -0.408 0.000 2.597 82 T HA -0.195 4.155 4.350 0.000 0.000 0.267 82 T C 1.052 175.637 174.700 -0.191 0.000 1.053 82 T CA 1.623 63.574 62.100 -0.249 0.000 1.165 82 T CB -0.101 68.642 68.868 -0.207 0.000 0.863 82 T HN 0.395 nan 8.240 nan 0.000 0.427 83 S N 3.086 118.672 115.700 -0.190 0.000 2.395 83 S HA 0.516 4.986 4.470 0.000 0.000 0.207 83 S C -2.879 171.662 174.600 -0.099 0.000 1.454 83 S CA -1.619 56.513 58.200 -0.113 0.000 1.211 83 S CB 0.947 64.107 63.200 -0.067 0.000 1.093 83 S HN 0.408 nan 8.310 nan 0.000 0.472 84 P HA 0.355 nan 4.420 nan 0.000 0.274 84 P C -0.435 176.873 177.300 0.012 0.000 1.231 84 P CA -0.094 62.978 63.100 -0.048 0.000 0.790 84 P CB 1.036 32.699 31.700 -0.063 0.000 0.951 85 T N -3.611 110.979 114.554 0.060 0.000 2.901 85 T HA 0.343 4.693 4.350 0.000 0.000 0.293 85 T C 1.347 176.103 174.700 0.093 0.000 1.084 85 T CA -0.236 61.906 62.100 0.071 0.000 1.008 85 T CB 0.571 69.485 68.868 0.076 0.000 1.170 85 T HN 0.418 nan 8.240 nan 0.000 0.509 86 T N -0.527 114.078 114.554 0.084 0.000 2.721 86 T HA -0.215 4.135 4.350 0.000 0.000 0.268 86 T C 1.301 176.064 174.700 0.105 0.000 1.038 86 T CA 1.883 64.040 62.100 0.095 0.000 1.145 86 T CB -0.855 68.062 68.868 0.081 0.000 0.858 86 T HN 0.760 nan 8.240 nan 0.000 0.459 87 E N 1.410 121.669 120.200 0.098 0.000 2.463 87 E HA -0.045 4.305 4.350 0.000 0.000 0.201 87 E C 1.599 178.275 176.600 0.128 0.000 1.045 87 E CA 0.858 57.312 56.400 0.090 0.000 0.872 87 E CB -0.194 29.549 29.700 0.071 0.000 0.797 87 E HN 0.636 nan 8.360 nan 0.000 0.538 88 D N 0.136 120.648 120.400 0.187 0.000 2.350 88 D HA -0.012 4.628 4.640 0.000 0.000 0.213 88 D C -0.082 176.410 176.300 0.321 0.000 1.031 88 D CA 0.338 54.520 54.000 0.303 0.000 0.861 88 D CB 0.202 41.203 40.800 0.334 0.000 0.926 88 D HN 0.065 nan 8.370 nan 0.000 0.520 89 T N 1.755 116.437 114.554 0.213 0.000 2.793 89 T HA 0.394 4.744 4.350 0.000 0.000 0.289 89 T C 0.287 175.099 174.700 0.186 0.000 0.956 89 T CA -0.017 62.203 62.100 0.201 0.000 1.177 89 T CB 0.935 69.897 68.868 0.157 0.000 0.897 89 T HN 0.157 nan 8.240 nan 0.000 0.533 90 A N 2.766 125.724 122.820 0.230 0.000 2.490 90 A HA 0.707 5.027 4.320 0.000 0.000 0.292 90 A C -0.127 177.568 177.584 0.184 0.000 1.047 90 A CA -0.870 51.237 52.037 0.116 0.000 0.632 90 A CB 0.802 19.739 19.000 -0.105 0.000 1.323 90 A HN 0.759 nan 8.150 nan 0.000 0.448 91 T N -0.051 114.574 114.554 0.119 0.000 2.756 91 T HA 0.661 5.011 4.350 0.000 0.000 0.290 91 T C -0.980 173.821 174.700 0.168 0.000 0.985 91 T CA -0.119 62.072 62.100 0.152 0.000 0.955 91 T CB -0.262 68.636 68.868 0.050 0.000 0.930 91 T HN 0.435 nan 8.240 nan 0.000 0.451 92 Y N 3.467 123.859 120.300 0.154 0.000 2.310 92 Y HA 0.595 5.145 4.550 0.000 0.000 0.326 92 Y C -0.022 176.051 175.900 0.287 0.000 1.151 92 Y CA -0.971 57.344 58.100 0.359 0.000 1.195 92 Y CB 1.062 39.739 38.460 0.361 0.000 1.210 92 Y HN 0.591 nan 8.280 nan 0.000 0.483 93 F N 1.432 121.726 119.950 0.574 0.000 2.563 93 F HA 0.563 5.090 4.527 0.000 0.000 0.316 93 F C -0.489 175.277 175.800 -0.057 0.000 1.076 93 F CA -1.097 57.108 58.000 0.342 0.000 0.921 93 F CB 1.498 40.773 39.000 0.459 0.000 1.209 93 F HN 0.511 nan 8.300 nan 0.000 0.462 94 c N 1.331 119.835 118.600 -0.160 0.000 2.417 94 c HA 0.987 5.557 4.570 0.000 0.000 0.324 94 c C -0.430 173.430 174.090 -0.382 0.000 1.240 94 c CA -0.757 55.147 56.329 -0.709 0.000 1.632 94 c CB 0.239 42.088 42.510 -1.102 0.000 2.241 94 c HN 1.036 nan 8.230 nan 0.000 0.499 95 A N 2.466 124.907 122.820 -0.632 0.000 2.381 95 A HA 0.885 5.205 4.320 0.000 0.000 0.299 95 A C -0.171 176.983 177.584 -0.716 0.000 1.049 95 A CA 0.049 51.618 52.037 -0.779 0.000 0.715 95 A CB 0.925 19.039 19.000 -1.475 0.000 1.222 95 A HN 2.116 nan 8.150 nan 0.000 0.428 96 A N 1.420 123.956 122.820 -0.475 0.000 2.293 96 A HA 0.661 4.981 4.320 0.000 0.000 0.302 96 A C -0.519 176.866 177.584 -0.333 0.000 1.119 96 A CA -0.242 51.550 52.037 -0.409 0.000 0.823 96 A CB 0.615 19.250 19.000 -0.608 0.000 1.097 96 A HN 0.753 nan 8.150 nan 0.000 0.491 97 D N 1.191 121.442 120.400 -0.248 0.000 2.438 97 D HA 0.238 4.878 4.640 0.000 0.000 0.257 97 D C 1.077 177.237 176.300 -0.234 0.000 1.148 97 D CA 0.243 54.148 54.000 -0.159 0.000 0.902 97 D CB 0.589 41.416 40.800 0.044 0.000 1.062 97 D HN 0.459 nan 8.370 nan 0.000 0.518 98 T N -0.450 113.919 114.554 -0.308 0.000 3.227 98 T HA -0.050 4.300 4.350 0.000 0.000 0.257 98 T C 1.136 175.747 174.700 -0.148 0.000 1.162 98 T CA 1.191 63.141 62.100 -0.250 0.000 1.051 98 T CB -0.166 68.612 68.868 -0.150 0.000 0.953 98 T HN 0.323 nan 8.240 nan 0.000 0.535 99 T N -2.762 111.677 114.554 -0.191 0.000 2.966 99 T HA 0.200 4.550 4.350 0.000 0.000 0.254 99 T C 0.146 174.836 174.700 -0.018 0.000 0.961 99 T CA 0.185 62.205 62.100 -0.133 0.000 0.915 99 T CB 0.199 68.886 68.868 -0.302 0.000 1.186 99 T HN 0.262 nan 8.240 nan 0.000 0.505 100 D N 2.047 122.467 120.400 0.034 0.000 2.835 100 D HA -0.107 4.533 4.640 0.000 0.000 0.230 100 D C -0.513 175.880 176.300 0.155 0.000 1.130 100 D CA 0.414 54.557 54.000 0.239 0.000 0.738 100 D CB -1.787 39.210 40.800 0.329 0.000 1.090 100 D HN 0.469 nan 8.370 nan 0.000 0.433 101 N N -0.112 118.615 118.700 0.044 0.000 2.416 101 N HA 0.343 5.083 4.740 0.000 0.000 0.267 101 N C 1.190 176.786 175.510 0.145 0.000 1.294 101 N CA 0.474 53.599 53.050 0.125 0.000 0.891 101 N CB 1.004 39.652 38.487 0.268 0.000 1.238 101 N HN 0.385 nan 8.380 nan 0.000 0.508 102 G N 1.683 110.487 108.800 0.007 0.000 2.249 102 G HA2 -0.299 3.661 3.960 0.000 0.000 0.273 102 G HA3 -0.299 3.661 3.960 0.000 0.000 0.273 102 G C -0.383 174.541 174.900 0.041 0.000 1.036 102 G CA 0.897 45.958 45.100 -0.065 0.000 0.824 102 G HN 0.589 nan 8.290 nan 0.000 0.504 103 Y N -2.267 118.026 120.300 -0.012 0.000 2.421 103 Y HA 0.709 5.259 4.550 0.000 0.000 0.339 103 Y C -0.471 175.528 175.900 0.165 0.000 0.996 103 Y CA -3.143 54.919 58.100 -0.064 0.000 1.046 103 Y CB 0.996 39.400 38.460 -0.093 0.000 1.226 103 Y HN -0.000 nan 8.280 nan 0.000 0.445 104 F N 3.570 123.518 119.950 -0.004 0.000 2.600 104 F HA 0.199 4.726 4.527 0.000 0.000 0.345 104 F C 1.530 177.285 175.800 -0.075 0.000 1.271 104 F CA -0.651 57.207 58.000 -0.236 0.000 1.138 104 F CB -0.692 37.921 39.000 -0.645 0.000 1.449 104 F HN 0.810 nan 8.300 nan 0.000 0.645 105 T N -0.870 113.750 114.554 0.110 0.000 2.777 105 T HA -0.024 4.326 4.350 0.000 0.000 0.266 105 T C 0.713 175.504 174.700 0.153 0.000 1.040 105 T CA 1.019 63.207 62.100 0.145 0.000 1.141 105 T CB -0.111 68.776 68.868 0.032 0.000 0.868 105 T HN 0.157 nan 8.240 nan 0.000 0.444 106 I N 0.623 121.226 120.570 0.055 0.000 2.465 106 I HA 0.509 4.679 4.170 0.000 0.000 0.291 106 I C -1.117 175.019 176.117 0.032 0.000 1.014 106 I CA -0.935 60.437 61.300 0.120 0.000 1.093 106 I CB 1.925 40.013 38.000 0.147 0.000 1.267 106 I HN 0.270 nan 8.210 nan 0.000 0.431 107 W N 3.658 125.025 121.300 0.111 0.000 2.647 107 W HA 0.746 5.406 4.660 0.000 0.000 0.353 107 W C 0.510 177.112 176.519 0.138 0.000 1.080 107 W CA -0.598 56.823 57.345 0.127 0.000 1.208 107 W CB 1.691 31.240 29.460 0.147 0.000 1.396 107 W HN 0.529 nan 8.180 nan 0.000 0.573 108 G N 1.499 110.570 108.800 0.451 0.000 2.437 108 G HA2 0.397 4.357 3.960 0.000 0.000 0.319 108 G HA3 0.397 4.357 3.960 0.000 0.000 0.319 108 G C -1.761 173.353 174.900 0.355 0.000 1.158 108 G CA -1.201 44.078 45.100 0.299 0.000 0.899 108 G HN 0.299 nan 8.290 nan 0.000 0.502 109 P HA 0.111 nan 4.420 nan 0.000 0.226 109 P C 0.914 178.163 177.300 -0.084 0.000 1.153 109 P CA 1.283 64.463 63.100 0.133 0.000 0.777 109 P CB 0.284 32.029 31.700 0.074 0.000 0.794 110 G N -1.627 107.003 108.800 -0.283 0.000 2.555 110 G HA2 0.064 4.024 3.960 0.000 0.000 0.686 110 G HA3 0.064 4.024 3.960 0.000 0.000 0.686 110 G C -1.341 173.420 174.900 -0.232 0.000 1.275 110 G CA -0.410 44.283 45.100 -0.678 0.000 0.871 110 G HN 0.287 nan 8.290 nan 0.000 0.603 111 T N -0.390 114.079 114.554 -0.141 0.000 3.295 111 T HA 0.505 4.855 4.350 0.000 0.000 0.331 111 T C -1.020 173.715 174.700 0.059 0.000 1.142 111 T CA -0.238 61.861 62.100 -0.002 0.000 1.078 111 T CB 1.109 70.005 68.868 0.047 0.000 1.150 111 T HN 1.698 nan 8.240 nan 0.000 0.465 112 L N 7.011 128.258 121.223 0.041 0.000 2.283 112 L HA 0.678 5.018 4.340 0.000 0.000 0.287 112 L C -0.630 176.287 176.870 0.078 0.000 1.073 112 L CA -0.004 54.882 54.840 0.077 0.000 0.822 112 L CB 0.549 42.626 42.059 0.030 0.000 1.186 112 L HN 0.447 nan 8.230 nan 0.000 0.436 113 V N 4.477 124.487 119.914 0.161 0.000 2.509 113 V HA 0.491 4.611 4.120 0.000 0.000 0.284 113 V C 0.237 176.396 176.094 0.109 0.000 1.047 113 V CA -0.314 62.051 62.300 0.108 0.000 0.952 113 V CB 1.480 33.369 31.823 0.110 0.000 0.988 113 V HN 0.873 nan 8.190 nan 0.000 0.469 114 T N 4.031 118.615 114.554 0.050 0.000 2.847 114 T HA 0.449 4.799 4.350 0.000 0.000 0.291 114 T C -0.527 174.218 174.700 0.076 0.000 0.998 114 T CA -0.399 61.731 62.100 0.050 0.000 0.967 114 T CB 1.393 70.227 68.868 -0.056 0.000 0.954 114 T HN 0.305 nan 8.240 nan 0.000 0.441 115 V N 3.113 123.097 119.914 0.116 0.000 2.311 115 V HA 0.741 4.861 4.120 0.000 0.000 0.275 115 V C 0.119 176.302 176.094 0.147 0.000 1.022 115 V CA -0.366 62.001 62.300 0.111 0.000 0.830 115 V CB 0.965 32.846 31.823 0.097 0.000 1.012 115 V HN 0.914 nan 8.190 nan 0.000 0.452 116 S N 2.510 118.312 115.700 0.170 0.000 2.537 116 S HA 0.378 4.848 4.470 0.000 0.000 0.270 116 S C 0.860 175.550 174.600 0.150 0.000 1.142 116 S CA 0.047 58.368 58.200 0.202 0.000 0.870 116 S CB 2.194 65.630 63.200 0.393 0.000 1.112 116 S HN 0.792 nan 8.310 nan 0.000 0.466 117 S N 1.906 117.660 115.700 0.089 0.000 2.561 117 S HA 0.294 4.764 4.470 0.000 0.000 0.225 117 S C 0.886 175.503 174.600 0.029 0.000 0.977 117 S CA 0.257 58.487 58.200 0.050 0.000 0.926 117 S CB -0.320 62.895 63.200 0.024 0.000 0.769 117 S HN 0.989 nan 8.310 nan 0.000 0.533 118 A N 1.707 124.533 122.820 0.010 0.000 2.371 118 A HA 0.629 4.949 4.320 0.000 0.000 0.257 118 A C 0.391 178.015 177.584 0.066 0.000 1.089 118 A CA -0.469 51.499 52.037 -0.114 0.000 0.794 118 A CB 0.366 19.029 19.000 -0.562 0.000 1.029 118 A HN 0.291 nan 8.150 nan 0.000 0.488 119 S N 0.043 115.764 115.700 0.036 0.000 2.617 119 S HA 0.475 4.945 4.470 0.000 0.000 0.283 119 S C 0.555 175.329 174.600 0.289 0.000 1.189 119 S CA -0.155 58.134 58.200 0.148 0.000 1.036 119 S CB 1.286 64.533 63.200 0.078 0.000 1.014 119 S HN 0.984 nan 8.310 nan 0.000 0.522 120 T N 1.406 116.155 114.554 0.325 0.000 2.928 120 T HA 0.280 4.631 4.350 0.000 0.000 0.305 120 T C -0.459 174.410 174.700 0.283 0.000 1.035 120 T CA -0.122 62.201 62.100 0.371 0.000 1.145 120 T CB -0.001 68.978 68.868 0.184 0.000 0.963 120 T HN 0.556 nan 8.240 nan 0.000 0.545 121 K N 3.304 123.923 120.400 0.365 0.000 2.427 121 K HA 0.671 4.991 4.320 0.000 0.000 0.252 121 K C 0.097 176.913 176.600 0.360 0.000 0.931 121 K CA -0.526 55.930 56.287 0.283 0.000 0.793 121 K CB 1.560 34.201 32.500 0.236 0.000 1.211 121 K HN 0.779 nan 8.250 nan 0.000 0.426 122 G N 3.542 112.499 108.800 0.261 0.000 2.539 122 G HA2 0.403 4.363 3.960 0.000 0.000 0.258 122 G HA3 0.403 4.363 3.960 0.000 0.000 0.258 122 G C -2.351 172.703 174.900 0.258 0.000 1.202 122 G CA -1.329 43.949 45.100 0.296 0.000 0.851 122 G HN 0.587 nan 8.290 nan 0.000 0.556 123 P HA 0.301 nan 4.420 nan 0.000 0.276 123 P C -0.663 176.630 177.300 -0.013 0.000 1.261 123 P CA -0.500 62.653 63.100 0.088 0.000 0.800 123 P CB 1.379 33.023 31.700 -0.094 0.000 1.066 124 S N -0.169 115.473 115.700 -0.096 0.000 2.498 124 S HA 0.402 4.872 4.470 0.000 0.000 0.317 124 S C -0.386 173.803 174.600 -0.685 0.000 1.090 124 S CA -0.616 57.376 58.200 -0.347 0.000 1.089 124 S CB 0.860 63.925 63.200 -0.226 0.000 0.997 124 S HN 0.166 nan 8.310 nan 0.000 0.470 125 V N 4.726 124.231 119.914 -0.681 0.000 2.313 125 V HA 0.487 4.607 4.120 0.000 0.000 0.278 125 V C -1.081 174.680 176.094 -0.555 0.000 1.017 125 V CA -0.546 61.432 62.300 -0.537 0.000 0.823 125 V CB -0.197 31.475 31.823 -0.252 0.000 1.010 125 V HN 0.727 nan 8.190 nan 0.000 0.443 126 F N 6.601 126.576 119.950 0.041 0.000 2.450 126 F HA 0.704 5.231 4.527 0.000 0.000 0.332 126 F C -1.923 173.912 175.800 0.057 0.000 1.093 126 F CA -3.081 54.945 58.000 0.044 0.000 1.003 126 F CB 1.229 40.256 39.000 0.044 0.000 1.151 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 P HA 0.381 nan 4.420 nan 0.000 0.279 127 P C -1.096 176.311 177.300 0.178 0.000 1.276 127 P CA -0.478 62.733 63.100 0.185 0.000 0.801 127 P CB 1.394 33.187 31.700 0.154 0.000 1.127 128 L N 0.390 121.714 121.223 0.169 0.000 2.318 128 L HA 0.461 4.801 4.340 0.000 0.000 0.277 128 L C 0.502 177.428 176.870 0.093 0.000 1.008 128 L CA -1.123 53.789 54.840 0.119 0.000 0.846 128 L CB 1.192 43.316 42.059 0.108 0.000 1.220 128 L HN 0.359 nan 8.230 nan 0.000 0.423 129 A N 5.950 128.812 122.820 0.071 0.000 2.507 129 A HA 0.242 4.562 4.320 0.000 0.000 0.281 129 A C -1.570 176.037 177.584 0.038 0.000 1.154 129 A CA -0.616 51.454 52.037 0.055 0.000 0.828 129 A CB -0.664 18.361 19.000 0.043 0.000 1.069 129 A HN 0.531 nan 8.150 nan 0.000 0.522 130 P HA 0.053 nan 4.420 nan 0.000 0.199 130 P C 1.093 178.406 177.300 0.022 0.000 1.059 130 P CA 0.879 63.993 63.100 0.024 0.000 0.723 130 P CB -0.053 31.664 31.700 0.027 0.000 0.680 131 S N -0.958 114.759 115.700 0.028 0.000 4.151 131 S HA -0.307 4.164 4.470 0.000 0.000 0.617 131 S C 1.513 176.122 174.600 0.015 0.000 1.878 131 S CA 1.951 60.166 58.200 0.025 0.000 4.245 131 S CB -2.137 61.078 63.200 0.025 0.000 0.205 131 S HN 0.631 nan 8.310 nan 0.000 0.468 132 A N 0.283 123.110 122.820 0.012 0.000 2.197 132 A HA 0.404 4.724 4.320 0.000 0.000 0.210 132 A C 1.576 179.161 177.584 0.002 0.000 1.180 132 A CA 0.966 53.007 52.037 0.007 0.000 0.846 132 A CB -0.129 18.875 19.000 0.007 0.000 0.884 132 A HN 0.597 nan 8.150 nan 0.000 0.487 133 K N 0.198 120.600 120.400 0.002 0.000 2.458 133 K HA 0.186 4.506 4.320 0.000 0.000 0.194 133 K C 0.102 176.698 176.600 -0.006 0.000 1.024 133 K CA 0.442 56.728 56.287 -0.001 0.000 1.108 133 K CB 0.227 32.727 32.500 0.000 0.000 0.846 133 K HN 0.278 nan 8.250 nan 0.000 0.518 134 S N 0.439 116.135 115.700 -0.007 0.000 3.082 134 S HA 0.014 4.484 4.470 0.000 0.000 0.253 134 S C -0.323 174.266 174.600 -0.018 0.000 0.961 134 S CA -0.543 57.647 58.200 -0.016 0.000 1.129 134 S CB 0.961 64.149 63.200 -0.019 0.000 1.083 134 S HN 0.263 nan 8.310 nan 0.000 0.605 135 T N -0.124 114.423 114.554 -0.011 0.000 2.728 135 T HA 0.402 4.752 4.350 0.000 0.000 0.296 135 T C 0.588 175.280 174.700 -0.013 0.000 0.940 135 T CA -0.408 61.686 62.100 -0.010 0.000 1.013 135 T CB 1.560 70.426 68.868 -0.003 0.000 0.912 135 T HN -0.027 nan 8.240 nan 0.000 0.484 136 S N 2.138 117.828 115.700 -0.017 0.000 2.572 136 S HA 0.450 4.920 4.470 0.000 0.000 0.228 136 S C 1.832 176.425 174.600 -0.012 0.000 0.963 136 S CA 0.409 58.599 58.200 -0.017 0.000 0.939 136 S CB -1.021 62.165 63.200 -0.023 0.000 0.804 136 S HN 1.357 nan 8.310 nan 0.000 0.480 137 G N 0.650 109.445 108.800 -0.009 0.000 2.812 137 G HA2 -0.247 3.713 3.960 0.000 0.000 0.219 137 G HA3 -0.247 3.713 3.960 0.000 0.000 0.219 137 G C 0.883 175.780 174.900 -0.005 0.000 1.275 137 G CA 0.032 45.129 45.100 -0.005 0.000 0.769 137 G HN 1.003 nan 8.290 nan 0.000 0.527 138 G N 0.091 108.886 108.800 -0.009 0.000 3.274 138 G HA2 0.556 4.516 3.960 0.000 0.000 0.250 138 G HA3 0.556 4.516 3.960 0.000 0.000 0.250 138 G C 0.345 175.236 174.900 -0.015 0.000 1.024 138 G CA 1.604 46.699 45.100 -0.008 0.000 0.840 138 G HN 1.711 nan 8.290 nan 0.000 0.522 139 T N -2.271 112.269 114.554 -0.023 0.000 2.956 139 T HA 0.757 5.107 4.350 0.000 0.000 0.312 139 T C -0.987 173.687 174.700 -0.045 0.000 1.151 139 T CA -0.360 61.717 62.100 -0.040 0.000 1.024 139 T CB 2.370 71.208 68.868 -0.049 0.000 1.140 139 T HN 0.840 nan 8.240 nan 0.000 0.473 140 A N 1.174 123.956 122.820 -0.063 0.000 2.520 140 A HA 0.951 5.271 4.320 0.000 0.000 0.298 140 A C -0.695 176.822 177.584 -0.111 0.000 1.051 140 A CA -0.746 51.252 52.037 -0.065 0.000 0.690 140 A CB 1.448 20.426 19.000 -0.036 0.000 1.281 140 A HN 1.711 nan 8.150 nan 0.000 0.402 141 A N 1.523 124.279 122.820 -0.107 0.000 2.331 141 A HA 0.791 5.111 4.320 0.000 0.000 0.320 141 A C -0.588 176.926 177.584 -0.116 0.000 1.138 141 A CA -0.462 51.486 52.037 -0.147 0.000 0.790 141 A CB 0.429 19.346 19.000 -0.137 0.000 1.206 141 A HN 1.950 nan 8.150 nan 0.000 0.470 142 L N 0.628 121.751 121.223 -0.166 0.000 2.401 142 L HA 1.041 5.381 4.340 0.000 0.000 0.266 142 L C 0.089 176.893 176.870 -0.111 0.000 0.991 142 L CA -0.460 54.329 54.840 -0.085 0.000 0.818 142 L CB 1.967 44.004 42.059 -0.037 0.000 1.321 142 L HN 0.747 nan 8.230 nan 0.000 0.413 143 G N -0.165 108.687 108.800 0.087 0.000 3.176 143 G HA2 0.616 4.576 3.960 0.000 0.000 0.272 143 G HA3 0.616 4.576 3.960 0.000 0.000 0.272 143 G C -1.696 173.483 174.900 0.464 0.000 1.349 143 G CA -0.721 44.522 45.100 0.239 0.000 0.953 143 G HN 0.727 nan 8.290 nan 0.000 0.559 144 c N 0.295 119.152 118.600 0.428 0.000 2.919 144 c HA 0.467 5.037 4.570 0.000 0.000 0.337 144 c C -0.362 173.845 174.090 0.196 0.000 1.039 144 c CA -0.789 55.706 56.329 0.276 0.000 1.373 144 c CB -0.539 42.071 42.510 0.166 0.000 1.843 144 c HN 0.743 nan 8.230 nan 0.000 0.493 145 L N 5.242 126.577 121.223 0.187 0.000 2.416 145 L HA 0.486 4.827 4.340 0.000 0.000 0.272 145 L C 0.074 177.018 176.870 0.122 0.000 1.161 145 L CA 0.753 55.708 54.840 0.192 0.000 0.845 145 L CB 1.078 43.300 42.059 0.273 0.000 1.119 145 L HN 0.452 nan 8.230 nan 0.000 0.464 146 V N 5.689 125.675 119.914 0.120 0.000 2.699 146 V HA 0.251 4.371 4.120 0.000 0.000 0.311 146 V C 0.644 176.847 176.094 0.182 0.000 1.160 146 V CA -0.628 61.705 62.300 0.055 0.000 1.313 146 V CB -0.327 31.501 31.823 0.008 0.000 1.553 146 V HN 0.734 nan 8.190 nan 0.000 0.630 147 K N 1.447 121.969 120.400 0.202 0.000 2.380 147 K HA 0.057 4.377 4.320 0.000 0.000 0.267 147 K C -0.052 176.701 176.600 0.255 0.000 0.990 147 K CA 0.186 56.641 56.287 0.280 0.000 0.946 147 K CB 0.255 33.015 32.500 0.433 0.000 0.937 147 K HN 0.524 nan 8.250 nan 0.000 0.491 148 D N 1.444 121.976 120.400 0.219 0.000 3.845 148 D HA -0.250 4.390 4.640 0.000 0.000 0.227 148 D C -0.937 175.512 176.300 0.248 0.000 1.092 148 D CA 1.348 55.455 54.000 0.178 0.000 1.148 148 D CB -0.982 39.918 40.800 0.166 0.000 0.803 148 D HN 0.514 nan 8.370 nan 0.000 0.395 149 Y N -0.239 120.145 120.300 0.140 0.000 2.638 149 Y HA 0.777 5.327 4.550 0.000 0.000 0.335 149 Y C -1.814 174.249 175.900 0.273 0.000 1.155 149 Y CA -1.595 56.577 58.100 0.120 0.000 1.046 149 Y CB 1.586 39.978 38.460 -0.113 0.000 1.303 149 Y HN 0.080 nan 8.280 nan 0.000 0.460 150 F N 3.221 123.321 119.950 0.250 0.000 2.690 150 F HA 0.671 5.198 4.527 0.000 0.000 0.311 150 F C -3.009 173.005 175.800 0.356 0.000 1.111 150 F CA -1.869 56.242 58.000 0.185 0.000 1.003 150 F CB 2.280 41.370 39.000 0.150 0.000 1.283 150 F HN 0.461 nan 8.300 nan 0.000 0.442 151 P HA 0.231 nan 4.420 nan 0.000 0.332 151 P C -0.865 176.189 177.300 -0.410 0.000 1.298 151 P CA -0.113 62.395 63.100 -0.987 0.000 0.755 151 P CB 0.929 32.006 31.700 -1.039 0.000 1.465 152 E N -0.036 119.839 120.200 -0.541 0.000 2.373 152 E HA 0.251 4.601 4.350 0.000 0.000 0.263 152 E C -1.828 174.710 176.600 -0.103 0.000 1.073 152 E CA -1.150 55.054 56.400 -0.327 0.000 0.894 152 E CB 0.114 29.581 29.700 -0.388 0.000 1.008 152 E HN 0.351 nan 8.360 nan 0.000 0.420 153 P HA 0.437 nan 4.420 nan 0.000 0.346 153 P C -0.960 176.274 177.300 -0.110 0.000 1.263 153 P CA -0.576 62.502 63.100 -0.036 0.000 0.777 153 P CB 1.031 32.720 31.700 -0.018 0.000 1.541 154 V N -0.926 118.889 119.914 -0.165 0.000 2.882 154 V HA 0.345 4.465 4.120 0.000 0.000 0.295 154 V C -0.844 175.172 176.094 -0.130 0.000 1.273 154 V CA -0.457 61.676 62.300 -0.277 0.000 0.949 154 V CB 1.943 33.378 31.823 -0.646 0.000 1.071 154 V HN 0.795 nan 8.190 nan 0.000 0.432 155 T N 1.163 115.659 114.554 -0.096 0.000 3.250 155 T HA 0.578 4.928 4.350 0.000 0.000 0.391 155 T C -0.444 174.223 174.700 -0.056 0.000 1.502 155 T CA -0.518 61.551 62.100 -0.051 0.000 1.320 155 T CB 0.623 69.475 68.868 -0.028 0.000 1.102 155 T HN 0.359 nan 8.240 nan 0.000 0.610 156 V N 3.294 123.180 119.914 -0.047 0.000 2.715 156 V HA 0.590 4.710 4.120 0.000 0.000 0.299 156 V C 0.845 176.927 176.094 -0.019 0.000 1.054 156 V CA -0.226 62.033 62.300 -0.069 0.000 1.077 156 V CB 0.638 32.440 31.823 -0.035 0.000 0.972 156 V HN 1.091 nan 8.190 nan 0.000 0.484 157 S N 2.772 118.416 115.700 -0.095 0.000 2.697 157 S HA 0.784 5.254 4.470 0.000 0.000 0.289 157 S C -1.784 172.734 174.600 -0.136 0.000 1.149 157 S CA -0.908 57.299 58.200 0.010 0.000 0.850 157 S CB 1.682 64.892 63.200 0.016 0.000 1.151 157 S HN 0.506 nan 8.310 nan 0.000 0.491 158 W N 0.814 122.136 121.300 0.037 0.000 2.656 158 W HA 0.560 5.220 4.660 0.000 0.000 0.327 158 W C -0.344 176.217 176.519 0.070 0.000 1.041 158 W CA -0.278 57.101 57.345 0.056 0.000 1.229 158 W CB 0.796 30.285 29.460 0.049 0.000 1.397 158 W HN 0.858 nan 8.180 nan 0.000 0.479 159 N N 1.836 120.662 118.700 0.210 0.000 2.725 159 N HA -0.232 4.508 4.740 0.000 0.000 0.251 159 N C -0.018 175.546 175.510 0.090 0.000 1.031 159 N CA 1.560 54.704 53.050 0.156 0.000 0.720 159 N CB -1.679 36.946 38.487 0.229 0.000 0.930 159 N HN 0.501 nan 8.380 nan 0.000 0.543 160 S N -2.356 113.367 115.700 0.040 0.000 3.631 160 S HA -0.098 4.372 4.470 0.000 0.000 0.366 160 S C 1.354 175.980 174.600 0.042 0.000 0.993 160 S CA 1.661 59.873 58.200 0.021 0.000 1.167 160 S CB -1.673 61.534 63.200 0.012 0.000 0.909 160 S HN 1.670 nan 8.310 nan 0.000 0.478 161 G N -0.368 108.471 108.800 0.066 0.000 2.166 161 G HA2 -0.194 3.766 3.960 0.000 0.000 0.260 161 G HA3 -0.194 3.766 3.960 0.000 0.000 0.260 161 G C 0.873 175.824 174.900 0.086 0.000 0.986 161 G CA 0.962 46.110 45.100 0.079 0.000 0.683 161 G HN 1.738 nan 8.290 nan 0.000 0.527 162 A N -1.077 121.802 122.820 0.097 0.000 1.975 162 A HA 0.539 4.859 4.320 0.000 0.000 0.215 162 A C 1.304 178.956 177.584 0.112 0.000 1.170 162 A CA 1.480 53.572 52.037 0.091 0.000 0.656 162 A CB 0.110 19.162 19.000 0.086 0.000 0.821 162 A HN 1.289 nan 8.150 nan 0.000 0.449 163 L N 1.779 123.098 121.223 0.160 0.000 2.282 163 L HA 0.381 4.721 4.340 0.000 0.000 0.287 163 L C 0.962 177.912 176.870 0.135 0.000 1.075 163 L CA 0.839 55.777 54.840 0.164 0.000 0.839 163 L CB 0.600 42.810 42.059 0.251 0.000 1.219 163 L HN 0.374 nan 8.230 nan 0.000 0.434 164 T N -0.687 113.915 114.554 0.079 0.000 3.205 164 T HA 0.171 4.521 4.350 0.000 0.000 0.238 164 T C 0.798 175.515 174.700 0.029 0.000 0.974 164 T CA 0.120 62.256 62.100 0.060 0.000 1.246 164 T CB -0.365 68.534 68.868 0.051 0.000 1.007 164 T HN 0.421 nan 8.240 nan 0.000 0.414 165 S N 1.517 117.226 115.700 0.016 0.000 2.596 165 S HA 0.410 4.880 4.470 0.000 0.000 0.298 165 S C 1.506 176.092 174.600 -0.024 0.000 1.255 165 S CA 0.675 58.877 58.200 0.003 0.000 1.083 165 S CB -0.291 62.909 63.200 0.000 0.000 0.837 165 S HN 1.188 nan 8.310 nan 0.000 0.499 166 G N 2.176 110.980 108.800 0.006 0.000 2.159 166 G HA2 -0.243 3.717 3.960 0.000 0.000 0.256 166 G HA3 -0.243 3.717 3.960 0.000 0.000 0.256 166 G C 0.099 174.983 174.900 -0.026 0.000 0.977 166 G CA -0.035 45.049 45.100 -0.025 0.000 0.652 166 G HN 0.732 nan 8.290 nan 0.000 0.531 167 V N 1.498 121.428 119.914 0.028 0.000 2.488 167 V HA 0.373 4.493 4.120 0.000 0.000 0.277 167 V C 0.477 176.698 176.094 0.211 0.000 1.046 167 V CA -0.148 62.152 62.300 0.001 0.000 0.986 167 V CB 1.016 32.849 31.823 0.017 0.000 0.989 167 V HN 0.395 nan 8.190 nan 0.000 0.475 168 H N 2.511 121.531 119.070 -0.082 0.000 2.675 168 H HA 0.248 4.804 4.556 0.000 0.000 0.258 168 H C -0.315 174.988 175.328 -0.042 0.000 1.271 168 H CA -0.643 55.338 56.048 -0.111 0.000 1.462 168 H CB 1.131 30.800 29.762 -0.155 0.000 1.467 168 H HN 0.595 nan 8.280 nan 0.000 0.501 169 T N 3.645 118.239 114.554 0.066 0.000 2.779 169 T HA 0.088 4.438 4.350 0.000 0.000 0.296 169 T C 0.293 175.005 174.700 0.019 0.000 0.938 169 T CA -0.110 62.075 62.100 0.142 0.000 1.119 169 T CB 0.126 69.085 68.868 0.152 0.000 0.891 169 T HN 0.209 nan 8.240 nan 0.000 0.526 170 F N 4.094 124.117 119.950 0.121 0.000 2.399 170 F HA 0.335 4.862 4.527 0.000 0.000 0.342 170 F C -1.542 174.320 175.800 0.104 0.000 1.106 170 F CA -2.220 55.843 58.000 0.105 0.000 1.196 170 F CB 0.334 39.400 39.000 0.109 0.000 1.163 170 F HN 0.377 nan 8.300 nan 0.000 0.547 171 P HA 0.114 nan 4.420 nan 0.000 0.267 171 P C -0.952 176.496 177.300 0.246 0.000 1.200 171 P CA -0.246 62.972 63.100 0.196 0.000 0.772 171 P CB 0.456 32.247 31.700 0.151 0.000 0.855 172 A N 2.527 125.499 122.820 0.253 0.000 2.425 172 A HA 0.451 4.771 4.320 0.000 0.000 0.242 172 A C -0.356 177.372 177.584 0.240 0.000 1.077 172 A CA -0.067 52.158 52.037 0.314 0.000 0.781 172 A CB 0.079 19.346 19.000 0.445 0.000 1.020 172 A HN 0.377 nan 8.150 nan 0.000 0.494 173 V N 2.220 122.228 119.914 0.156 0.000 2.569 173 V HA 0.346 4.466 4.120 0.000 0.000 0.301 173 V C -0.209 175.775 176.094 -0.185 0.000 1.044 173 V CA -0.518 61.782 62.300 0.001 0.000 0.874 173 V CB 1.081 32.917 31.823 0.021 0.000 1.002 173 V HN 0.889 nan 8.190 nan 0.000 0.424 174 L N 4.251 125.238 121.223 -0.393 0.000 2.453 174 L HA 0.326 4.666 4.340 0.000 0.000 0.272 174 L C 0.396 177.114 176.870 -0.253 0.000 1.182 174 L CA 0.783 55.297 54.840 -0.543 0.000 0.858 174 L CB 0.758 42.481 42.059 -0.560 0.000 1.120 174 L HN 0.760 nan 8.230 nan 0.000 0.474 175 Q N 2.065 121.742 119.800 -0.205 0.000 2.195 175 Q HA 0.308 4.648 4.340 0.000 0.000 0.250 175 Q C 0.961 176.900 176.000 -0.102 0.000 0.988 175 Q CA -0.627 55.108 55.803 -0.114 0.000 0.911 175 Q CB 1.621 30.314 28.738 -0.074 0.000 1.258 175 Q HN 0.721 nan 8.270 nan 0.000 0.475 176 S N 0.183 115.841 115.700 -0.070 0.000 2.442 176 S HA -0.164 4.306 4.470 0.000 0.000 0.236 176 S C 1.793 176.357 174.600 -0.060 0.000 1.007 176 S CA 1.386 59.551 58.200 -0.058 0.000 0.965 176 S CB -0.202 62.973 63.200 -0.042 0.000 0.773 176 S HN 0.725 nan 8.310 nan 0.000 0.504 177 S N 0.495 116.159 115.700 -0.060 0.000 2.402 177 S HA 0.198 4.668 4.470 0.000 0.000 0.229 177 S C 1.765 176.313 174.600 -0.087 0.000 1.021 177 S CA 1.134 59.299 58.200 -0.059 0.000 0.974 177 S CB -0.387 62.788 63.200 -0.042 0.000 0.800 177 S HN 0.723 nan 8.310 nan 0.000 0.484 178 G N 0.520 109.254 108.800 -0.109 0.000 2.316 178 G HA2 -0.134 3.826 3.960 0.000 0.000 0.203 178 G HA3 -0.134 3.826 3.960 0.000 0.000 0.203 178 G C -0.056 174.759 174.900 -0.141 0.000 0.999 178 G CA -0.127 44.885 45.100 -0.148 0.000 0.649 178 G HN 0.461 nan 8.290 nan 0.000 0.489 179 L N 1.198 122.364 121.223 -0.095 0.000 2.371 179 L HA 0.526 4.866 4.340 0.000 0.000 0.272 179 L C 0.781 177.594 176.870 -0.095 0.000 1.124 179 L CA -0.962 53.865 54.840 -0.021 0.000 0.816 179 L CB 0.517 42.583 42.059 0.012 0.000 1.129 179 L HN 0.194 nan 8.230 nan 0.000 0.448 180 Y N 1.029 121.152 120.300 -0.295 0.000 2.300 180 Y HA 0.291 4.841 4.550 0.000 0.000 0.328 180 Y C 0.617 176.249 175.900 -0.447 0.000 1.270 180 Y CA 0.332 58.140 58.100 -0.487 0.000 1.352 180 Y CB 1.639 39.511 38.460 -0.979 0.000 1.286 180 Y HN 0.505 nan 8.280 nan 0.000 0.536 181 S N 2.825 118.528 115.700 0.006 0.000 2.562 181 S HA 0.646 5.116 4.470 0.000 0.000 0.274 181 S C -1.647 173.114 174.600 0.268 0.000 1.160 181 S CA -0.754 57.565 58.200 0.199 0.000 0.933 181 S CB 0.343 63.621 63.200 0.130 0.000 1.100 181 S HN 0.655 nan 8.310 nan 0.000 0.468 182 L N 2.025 123.451 121.223 0.338 0.000 2.250 182 L HA 1.070 5.410 4.340 0.000 0.000 0.252 182 L C -1.128 175.872 176.870 0.216 0.000 1.054 182 L CA -0.613 54.391 54.840 0.274 0.000 0.856 182 L CB 2.034 44.276 42.059 0.305 0.000 1.443 182 L HN 0.621 nan 8.230 nan 0.000 0.427 183 S N -0.531 115.305 115.700 0.228 0.000 2.545 183 S HA 0.480 4.950 4.470 0.000 0.000 0.259 183 S C -0.821 173.975 174.600 0.326 0.000 1.092 183 S CA -0.508 57.816 58.200 0.208 0.000 1.054 183 S CB 0.658 63.916 63.200 0.096 0.000 1.146 183 S HN 0.891 nan 8.310 nan 0.000 0.447 184 S N 2.169 118.084 115.700 0.358 0.000 2.585 184 S HA 0.841 5.311 4.470 0.000 0.000 0.277 184 S C 0.120 175.000 174.600 0.467 0.000 1.241 184 S CA -0.318 58.161 58.200 0.466 0.000 1.041 184 S CB 0.559 64.078 63.200 0.531 0.000 0.987 184 S HN 1.458 nan 8.310 nan 0.000 0.512 185 V N 1.788 121.870 119.914 0.280 0.000 3.160 185 V HA 0.990 5.110 4.120 0.000 0.000 0.310 185 V C -0.704 175.152 176.094 -0.397 0.000 1.181 185 V CA -0.762 61.514 62.300 -0.040 0.000 1.047 185 V CB 1.417 33.270 31.823 0.050 0.000 1.068 185 V HN 0.769 nan 8.190 nan 0.000 0.441 186 V N 1.017 120.572 119.914 -0.600 0.000 3.048 186 V HA 0.767 4.887 4.120 0.000 0.000 0.303 186 V C -0.307 175.509 176.094 -0.462 0.000 1.214 186 V CA 0.516 62.440 62.300 -0.626 0.000 0.984 186 V CB 2.647 33.883 31.823 -0.978 0.000 1.054 186 V HN 1.587 nan 8.190 nan 0.000 0.430 187 T N 3.043 117.384 114.554 -0.356 0.000 2.767 187 T HA 0.811 5.161 4.350 0.000 0.000 0.284 187 T C -0.793 173.754 174.700 -0.255 0.000 0.973 187 T CA -0.545 61.395 62.100 -0.267 0.000 0.996 187 T CB 1.249 69.991 68.868 -0.210 0.000 0.927 187 T HN 0.726 nan 8.240 nan 0.000 0.456 188 V N 5.095 124.871 119.914 -0.231 0.000 2.709 188 V HA 0.474 4.594 4.120 0.000 0.000 0.308 188 V C -2.477 173.568 176.094 -0.083 0.000 1.062 188 V CA -2.512 59.674 62.300 -0.190 0.000 0.901 188 V CB 2.198 33.822 31.823 -0.331 0.000 1.003 188 V HN 0.761 nan 8.190 nan 0.000 0.425 189 P HA 0.032 nan 4.420 nan 0.000 0.262 189 P C 1.018 178.325 177.300 0.012 0.000 1.199 189 P CA 0.315 63.410 63.100 -0.007 0.000 0.763 189 P CB 0.547 32.254 31.700 0.011 0.000 0.790 190 S N 2.199 117.901 115.700 0.003 0.000 2.441 190 S HA -0.242 4.229 4.470 0.000 0.000 0.242 190 S C 1.780 176.397 174.600 0.029 0.000 1.018 190 S CA 1.780 59.988 58.200 0.013 0.000 0.988 190 S CB -1.334 61.868 63.200 0.003 0.000 0.778 190 S HN 0.530 nan 8.310 nan 0.000 0.498 191 S N 2.704 118.421 115.700 0.028 0.000 2.348 191 S HA -0.120 4.350 4.470 0.000 0.000 0.221 191 S C 1.813 176.439 174.600 0.044 0.000 1.033 191 S CA 1.150 59.369 58.200 0.031 0.000 1.010 191 S CB -1.267 61.948 63.200 0.025 0.000 0.891 191 S HN 0.903 nan 8.310 nan 0.000 0.442 192 S N 0.921 116.661 115.700 0.067 0.000 2.768 192 S HA 0.358 4.828 4.470 0.000 0.000 0.246 192 S C 1.022 175.699 174.600 0.128 0.000 1.006 192 S CA -0.394 57.857 58.200 0.085 0.000 1.075 192 S CB -0.636 62.625 63.200 0.102 0.000 0.786 192 S HN 0.417 nan 8.310 nan 0.000 0.468 193 L N 0.411 121.701 121.223 0.112 0.000 2.456 193 L HA 0.154 4.494 4.340 0.000 0.000 0.224 193 L C 2.126 179.050 176.870 0.090 0.000 1.148 193 L CA 1.157 56.077 54.840 0.133 0.000 0.825 193 L CB -0.187 41.926 42.059 0.090 0.000 0.937 193 L HN 0.661 nan 8.230 nan 0.000 0.450 194 G N -2.412 106.415 108.800 0.045 0.000 2.759 194 G HA2 -0.115 3.845 3.960 0.000 0.000 0.197 194 G HA3 -0.115 3.845 3.960 0.000 0.000 0.197 194 G C 1.486 176.375 174.900 -0.019 0.000 1.067 194 G CA 0.686 45.794 45.100 0.014 0.000 0.742 194 G HN 0.281 nan 8.290 nan 0.000 0.651 195 T N -1.360 113.186 114.554 -0.014 0.000 2.759 195 T HA -0.034 4.316 4.350 0.000 0.000 0.269 195 T C 1.068 175.723 174.700 -0.076 0.000 1.042 195 T CA 1.228 63.311 62.100 -0.029 0.000 1.140 195 T CB -0.018 68.846 68.868 -0.006 0.000 0.864 195 T HN 0.128 nan 8.240 nan 0.000 0.455 196 Q N 2.289 122.003 119.800 -0.144 0.000 2.331 196 Q HA 0.357 4.697 4.340 0.000 0.000 0.267 196 Q C -0.934 174.713 176.000 -0.590 0.000 1.006 196 Q CA -0.299 55.311 55.803 -0.322 0.000 0.818 196 Q CB 2.083 30.631 28.738 -0.316 0.000 1.276 196 Q HN 0.625 nan 8.270 nan 0.000 0.450 197 T N 0.977 115.258 114.554 -0.456 0.000 2.856 197 T HA 0.496 4.846 4.350 0.000 0.000 0.292 197 T C -0.352 174.085 174.700 -0.438 0.000 0.980 197 T CA -0.294 61.598 62.100 -0.346 0.000 1.091 197 T CB 0.344 69.132 68.868 -0.134 0.000 0.936 197 T HN 0.262 nan 8.240 nan 0.000 0.503 198 Y N 2.356 122.732 120.300 0.126 0.000 2.345 198 Y HA 0.544 5.094 4.550 0.000 0.000 0.331 198 Y C -0.142 175.885 175.900 0.213 0.000 0.959 198 Y CA -1.912 56.321 58.100 0.221 0.000 1.204 198 Y CB 0.614 39.242 38.460 0.281 0.000 1.135 198 Y HN 0.603 nan 8.280 nan 0.000 0.477 199 I N 2.351 123.090 120.570 0.282 0.000 2.406 199 I HA 0.490 4.660 4.170 0.000 0.000 0.290 199 I C -0.245 175.692 176.117 -0.300 0.000 0.999 199 I CA -1.160 60.143 61.300 0.006 0.000 1.124 199 I CB 1.164 39.152 38.000 -0.021 0.000 1.289 199 I HN 0.588 nan 8.210 nan 0.000 0.441 200 c N 3.055 121.229 118.600 -0.710 0.000 2.325 200 c HA 0.565 5.135 4.570 0.000 0.000 0.347 200 c C 0.043 173.796 174.090 -0.563 0.000 1.263 200 c CA -0.665 54.944 56.329 -1.201 0.000 1.806 200 c CB -0.953 40.632 42.510 -1.541 0.000 2.405 200 c HN 0.823 nan 8.230 nan 0.000 0.537 201 N N 3.379 121.811 118.700 -0.447 0.000 2.868 201 N HA 0.369 5.109 4.740 0.000 0.000 0.252 201 N C -0.097 175.290 175.510 -0.205 0.000 1.130 201 N CA -0.278 52.626 53.050 -0.242 0.000 1.026 201 N CB 0.733 39.128 38.487 -0.152 0.000 1.335 201 N HN 0.678 nan 8.380 nan 0.000 0.516 202 V N 1.240 121.033 119.914 -0.201 0.000 2.811 202 V HA 0.202 4.322 4.120 0.000 0.000 0.302 202 V C 0.468 176.493 176.094 -0.115 0.000 1.063 202 V CA -0.280 61.923 62.300 -0.160 0.000 1.088 202 V CB 0.881 32.604 31.823 -0.167 0.000 0.982 202 V HN 0.624 nan 8.190 nan 0.000 0.485 203 N N 1.450 120.091 118.700 -0.100 0.000 2.664 203 N HA 0.151 4.891 4.740 0.000 0.000 0.268 203 N C -1.212 174.277 175.510 -0.035 0.000 1.222 203 N CA -0.491 52.521 53.050 -0.064 0.000 0.805 203 N CB 0.664 39.118 38.487 -0.055 0.000 1.399 203 N HN 0.761 nan 8.380 nan 0.000 0.547 204 H N 3.309 122.286 119.070 -0.155 0.000 2.702 204 H HA 0.366 4.922 4.556 0.000 0.000 0.252 204 H C 0.920 176.187 175.328 -0.102 0.000 1.493 204 H CA -0.060 55.887 56.048 -0.168 0.000 1.273 204 H CB 0.427 30.070 29.762 -0.199 0.000 1.537 204 H HN 0.434 nan 8.280 nan 0.000 0.547 205 K N 2.877 123.250 120.400 -0.046 0.000 2.044 205 K HA -0.093 4.227 4.320 0.000 0.000 0.210 205 K C -0.960 175.519 176.600 -0.202 0.000 1.049 205 K CA 1.400 57.625 56.287 -0.103 0.000 0.927 205 K CB -0.656 31.812 32.500 -0.053 0.000 0.713 205 K HN 0.471 nan 8.250 nan 0.000 0.443 206 P HA -0.037 nan 4.420 nan 0.000 0.259 206 P C 0.163 177.200 177.300 -0.438 0.000 1.307 206 P CA 0.922 63.853 63.100 -0.282 0.000 0.768 206 P CB 0.033 31.653 31.700 -0.134 0.000 1.199 207 S N -2.827 112.530 115.700 -0.571 0.000 2.800 207 S HA 0.102 4.572 4.470 0.000 0.000 0.266 207 S C 1.044 175.515 174.600 -0.215 0.000 1.029 207 S CA 0.139 58.107 58.200 -0.386 0.000 1.302 207 S CB -0.966 61.955 63.200 -0.465 0.000 1.212 207 S HN 0.139 nan 8.310 nan 0.000 0.683 208 N N 0.373 118.954 118.700 -0.197 0.000 2.951 208 N HA -0.187 4.553 4.740 0.000 0.000 0.213 208 N C -0.654 174.804 175.510 -0.088 0.000 0.877 208 N CA 1.359 54.341 53.050 -0.113 0.000 1.042 208 N CB -2.078 36.362 38.487 -0.078 0.000 1.005 208 N HN 0.534 nan 8.380 nan 0.000 0.604 209 T N 1.607 116.108 114.554 -0.090 0.000 2.891 209 T HA 0.023 4.373 4.350 0.000 0.000 0.296 209 T C 0.794 175.468 174.700 -0.045 0.000 1.025 209 T CA 0.767 62.839 62.100 -0.047 0.000 1.149 209 T CB 0.657 69.520 68.868 -0.008 0.000 1.007 209 T HN 0.211 nan 8.240 nan 0.000 0.528 210 K N 2.019 122.391 120.400 -0.046 0.000 3.165 210 K HA 0.282 4.602 4.320 0.000 0.000 0.206 210 K C -0.361 176.202 176.600 -0.062 0.000 1.123 210 K CA -0.291 55.965 56.287 -0.053 0.000 0.978 210 K CB 0.860 33.332 32.500 -0.047 0.000 0.749 210 K HN 0.363 nan 8.250 nan 0.000 0.454 211 V N 1.526 121.397 119.914 -0.070 0.000 2.843 211 V HA -0.130 3.990 4.120 0.000 0.000 0.305 211 V C 0.069 176.102 176.094 -0.102 0.000 1.120 211 V CA 0.932 63.181 62.300 -0.084 0.000 1.254 211 V CB 0.451 32.215 31.823 -0.098 0.000 0.901 211 V HN 0.400 nan 8.190 nan 0.000 0.503 212 D N 2.347 122.690 120.400 -0.094 0.000 2.552 212 D HA 0.290 4.930 4.640 0.000 0.000 0.285 212 D C -0.294 175.949 176.300 -0.095 0.000 1.206 212 D CA -0.517 53.419 54.000 -0.107 0.000 0.826 212 D CB 0.537 41.288 40.800 -0.082 0.000 1.179 212 D HN 0.445 nan 8.370 nan 0.000 0.508 213 K N 1.153 121.485 120.400 -0.113 0.000 2.270 213 K HA 0.281 4.601 4.320 0.000 0.000 0.276 213 K C -0.368 176.191 176.600 -0.069 0.000 1.023 213 K CA -0.332 55.908 56.287 -0.079 0.000 0.955 213 K CB 0.716 33.168 32.500 -0.079 0.000 0.975 213 K HN 0.007 nan 8.250 nan 0.000 0.471 214 K N 2.296 122.689 120.400 -0.012 0.000 2.182 214 K HA 0.582 4.902 4.320 0.000 0.000 0.262 214 K C -1.377 175.274 176.600 0.084 0.000 0.957 214 K CA -0.756 55.551 56.287 0.033 0.000 0.842 214 K CB 1.351 33.871 32.500 0.033 0.000 1.099 214 K HN 0.688 nan 8.250 nan 0.000 0.438 215 A N 4.311 127.228 122.820 0.162 0.000 2.271 215 A HA 0.407 4.727 4.320 0.000 0.000 0.317 215 A C -0.934 176.766 177.584 0.193 0.000 1.245 215 A CA -0.571 51.584 52.037 0.196 0.000 0.857 215 A CB 0.746 19.921 19.000 0.292 0.000 1.175 215 A HN 0.748 nan 8.150 nan 0.000 0.512 216 E N 2.546 122.828 120.200 0.137 0.000 2.317 216 E HA 0.379 4.730 4.350 0.000 0.000 0.270 216 E C -2.669 173.986 176.600 0.093 0.000 0.885 216 E CA -1.881 54.587 56.400 0.113 0.000 0.760 216 E CB 2.163 31.910 29.700 0.078 0.000 1.227 216 E HN 0.463 nan 8.360 nan 0.000 0.434 217 P HA 0.004 nan 4.420 nan 0.000 0.258 217 P C -0.328 177.001 177.300 0.049 0.000 1.563 217 P CA 0.322 63.460 63.100 0.063 0.000 1.241 217 P CB 0.017 31.752 31.700 0.058 0.000 1.811 218 K N 0.393 120.822 120.400 0.049 0.000 2.020 218 K HA -0.282 4.038 4.320 0.000 0.000 0.142 218 K C 0.917 177.537 176.600 0.034 0.000 1.458 218 K CA 1.419 57.730 56.287 0.039 0.000 0.544 218 K CB -2.109 30.409 32.500 0.030 0.000 0.566 218 K HN 0.404 nan 8.250 nan 0.000 0.927 219 S N -1.836 113.880 115.700 0.027 0.000 4.193 219 S HA 0.135 4.605 4.470 0.000 0.000 0.211 219 S C -1.068 173.543 174.600 0.018 0.000 1.162 219 S CA 0.332 58.545 58.200 0.023 0.000 1.039 219 S CB 0.595 63.808 63.200 0.022 0.000 1.371 219 S HN 0.720 nan 8.310 nan 0.000 0.550 220 C N 2.531 121.841 119.300 0.016 0.000 1.949 220 C HA 0.331 4.791 4.460 0.000 0.000 0.239 220 C C 0.077 175.073 174.990 0.011 0.000 0.871 220 C CA 0.855 59.881 59.018 0.013 0.000 3.077 220 C CB -2.558 25.189 27.740 0.012 0.000 1.766 220 C HN 1.021 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 4.640 4.640 0.000 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