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_J 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 0.000 175.873 176.000 -0.212 0.000 1.003 1 Q CA 0.000 55.722 55.803 -0.134 0.000 1.022 1 Q CB 0.000 28.675 28.738 -0.105 0.000 1.108 2 E N 1.375 121.351 120.200 -0.374 0.000 2.438 2 E HA 0.174 4.524 4.350 0.000 0.000 0.261 2 E C -0.028 176.321 176.600 -0.419 0.000 1.103 2 E CA 0.749 56.715 56.400 -0.724 0.000 0.959 2 E CB 0.559 29.475 29.700 -1.307 0.000 0.958 2 E HN 0.047 nan 8.360 nan 0.000 0.447 3 Q N 0.813 120.428 119.800 -0.308 0.000 2.578 3 Q HA 0.485 4.825 4.340 0.000 0.000 0.284 3 Q C -1.998 174.105 176.000 0.171 0.000 0.960 3 Q CA -0.595 55.199 55.803 -0.015 0.000 0.809 3 Q CB 1.380 30.114 28.738 -0.007 0.000 1.462 3 Q HN 0.428 nan 8.270 nan 0.000 0.392 4 L N 1.288 122.605 121.223 0.157 0.000 2.482 4 L HA 0.744 5.084 4.340 0.000 0.000 0.263 4 L C -1.288 175.651 176.870 0.115 0.000 0.957 4 L CA -0.898 54.033 54.840 0.152 0.000 0.836 4 L CB 2.373 44.511 42.059 0.132 0.000 1.324 4 L HN 0.329 nan 8.230 nan 0.000 0.406 5 V N 1.376 121.348 119.914 0.097 0.000 2.623 5 V HA 0.478 4.599 4.120 0.000 0.000 0.304 5 V C -0.678 175.473 176.094 0.095 0.000 1.054 5 V CA -0.708 61.644 62.300 0.088 0.000 0.882 5 V CB 1.939 33.806 31.823 0.073 0.000 1.002 5 V HN 0.770 nan 8.190 nan 0.000 0.424 6 E N 3.039 123.301 120.200 0.103 0.000 2.202 6 E HA 0.812 5.162 4.350 0.000 0.000 0.272 6 E C -0.591 176.077 176.600 0.113 0.000 0.951 6 E CA -0.609 55.884 56.400 0.155 0.000 0.813 6 E CB 2.329 32.179 29.700 0.251 0.000 1.151 6 E HN 0.685 nan 8.360 nan 0.000 0.398 7 S N -0.894 114.876 115.700 0.117 0.000 2.685 7 S HA 0.747 5.217 4.470 0.000 0.000 0.282 7 S C 0.683 175.307 174.600 0.041 0.000 1.159 7 S CA -0.400 57.837 58.200 0.062 0.000 0.833 7 S CB 1.449 64.676 63.200 0.045 0.000 1.151 7 S HN 1.143 nan 8.310 nan 0.000 0.485 8 G N -0.411 108.391 108.800 0.004 0.000 2.194 8 G HA2 -0.030 3.930 3.960 0.000 0.000 0.236 8 G HA3 -0.030 3.930 3.960 0.000 0.000 0.236 8 G C 0.542 175.414 174.900 -0.048 0.000 0.987 8 G CA -0.100 44.982 45.100 -0.030 0.000 0.635 8 G HN 1.598 nan 8.290 nan 0.000 0.520 9 G N 0.312 109.097 108.800 -0.026 0.000 2.356 9 G HA2 0.524 4.484 3.960 0.000 0.000 0.273 9 G HA3 0.524 4.484 3.960 0.000 0.000 0.273 9 G C 0.021 174.902 174.900 -0.031 0.000 1.213 9 G CA 0.775 45.861 45.100 -0.024 0.000 0.955 9 G HN 0.719 nan 8.290 nan 0.000 0.454 10 R N 2.473 122.949 120.500 -0.041 0.000 2.710 10 R HA 0.325 4.665 4.340 0.000 0.000 0.270 10 R C -1.041 175.233 176.300 -0.043 0.000 1.021 10 R CA -1.037 55.035 56.100 -0.045 0.000 0.889 10 R CB 1.374 31.647 30.300 -0.045 0.000 1.243 10 R HN 0.439 nan 8.270 nan 0.000 0.464 11 L N 5.038 126.230 121.223 -0.052 0.000 2.477 11 L HA 0.293 4.634 4.340 0.000 0.000 0.272 11 L C -0.833 176.041 176.870 0.008 0.000 1.157 11 L CA 0.366 55.186 54.840 -0.032 0.000 0.889 11 L CB 0.640 42.662 42.059 -0.062 0.000 1.158 11 L HN 0.546 nan 8.230 nan 0.000 0.473 12 V N 1.708 121.637 119.914 0.025 0.000 3.040 12 V HA 0.654 4.775 4.120 0.000 0.000 0.312 12 V C 0.241 176.362 176.094 0.046 0.000 1.115 12 V CA -0.742 61.570 62.300 0.021 0.000 0.998 12 V CB 1.591 33.406 31.823 -0.014 0.000 1.042 12 V HN 0.812 nan 8.190 nan 0.000 0.433 13 T N 1.081 115.657 114.554 0.036 0.000 2.828 13 T HA 0.527 4.877 4.350 0.000 0.000 0.290 13 T C -2.623 172.093 174.700 0.026 0.000 1.019 13 T CA -1.267 60.857 62.100 0.041 0.000 1.031 13 T CB 0.566 69.451 68.868 0.029 0.000 1.001 13 T HN 0.723 nan 8.240 nan 0.000 0.531 14 P HA 0.343 nan 4.420 nan 0.000 0.275 14 P C 1.184 178.486 177.300 0.002 0.000 1.228 14 P CA 0.531 63.644 63.100 0.021 0.000 0.786 14 P CB 0.356 32.074 31.700 0.030 0.000 0.927 15 G N 1.543 110.336 108.800 -0.011 0.000 2.328 15 G HA2 -0.264 3.696 3.960 0.000 0.000 0.256 15 G HA3 -0.264 3.696 3.960 0.000 0.000 0.256 15 G C 0.412 175.287 174.900 -0.042 0.000 1.014 15 G CA 0.563 45.647 45.100 -0.026 0.000 0.620 15 G HN 0.857 nan 8.290 nan 0.000 0.530 16 T N -0.014 114.519 114.554 -0.035 0.000 2.848 16 T HA 0.682 5.032 4.350 0.000 0.000 0.283 16 T C 0.669 175.329 174.700 -0.067 0.000 0.919 16 T CA 0.692 62.767 62.100 -0.042 0.000 1.071 16 T CB 1.062 69.915 68.868 -0.025 0.000 0.912 16 T HN 1.778 nan 8.240 nan 0.000 0.570 17 A N 4.764 127.533 122.820 -0.086 0.000 2.540 17 A HA 0.504 4.824 4.320 0.000 0.000 0.239 17 A C 0.117 177.628 177.584 -0.121 0.000 1.061 17 A CA -0.458 51.506 52.037 -0.122 0.000 0.758 17 A CB -0.090 18.835 19.000 -0.124 0.000 0.991 17 A HN 1.029 nan 8.150 nan 0.000 0.502 18 L N 2.040 123.168 121.223 -0.159 0.000 2.323 18 L HA 0.788 5.128 4.340 0.000 0.000 0.265 18 L C -0.440 176.312 176.870 -0.196 0.000 1.012 18 L CA -0.348 54.397 54.840 -0.158 0.000 0.820 18 L CB 2.505 44.465 42.059 -0.164 0.000 1.334 18 L HN 0.668 nan 8.230 nan 0.000 0.427 19 T N 3.493 117.944 114.554 -0.173 0.000 2.881 19 T HA 0.499 4.849 4.350 0.000 0.000 0.291 19 T C -0.576 174.017 174.700 -0.179 0.000 0.990 19 T CA -0.383 61.606 62.100 -0.184 0.000 0.976 19 T CB 1.197 69.987 68.868 -0.130 0.000 0.970 19 T HN 0.323 nan 8.240 nan 0.000 0.438 20 L N 2.731 123.797 121.223 -0.262 0.000 2.360 20 L HA 0.790 5.130 4.340 0.000 0.000 0.271 20 L C 0.790 177.605 176.870 -0.093 0.000 1.057 20 L CA -0.707 53.995 54.840 -0.230 0.000 0.803 20 L CB 1.503 43.285 42.059 -0.462 0.000 1.207 20 L HN 0.700 nan 8.230 nan 0.000 0.445 21 T N -0.501 114.108 114.554 0.091 0.000 2.893 21 T HA 0.456 4.806 4.350 0.000 0.000 0.293 21 T C -1.110 173.786 174.700 0.327 0.000 1.027 21 T CA -0.679 61.535 62.100 0.190 0.000 0.988 21 T CB 1.596 70.520 68.868 0.093 0.000 1.043 21 T HN 0.691 nan 8.240 nan 0.000 0.461 22 c N 5.018 123.811 118.600 0.321 0.000 2.322 22 c HA 0.617 5.187 4.570 0.000 0.000 0.324 22 c C -0.149 174.007 174.090 0.111 0.000 1.249 22 c CA -0.742 55.701 56.329 0.190 0.000 1.453 22 c CB -0.448 42.081 42.510 0.030 0.000 2.145 22 c HN 1.042 nan 8.230 nan 0.000 0.466 23 K N 5.431 125.890 120.400 0.098 0.000 2.127 23 K HA 0.330 4.650 4.320 0.000 0.000 0.261 23 K C -0.251 176.419 176.600 0.117 0.000 1.129 23 K CA -0.196 56.146 56.287 0.092 0.000 0.993 23 K CB 0.416 32.964 32.500 0.080 0.000 1.410 23 K HN 0.587 nan 8.250 nan 0.000 0.380 24 V N 2.653 122.642 119.914 0.125 0.000 2.479 24 V HA 0.089 4.209 4.120 0.000 0.000 0.281 24 V C 0.066 176.323 176.094 0.271 0.000 1.031 24 V CA -0.214 62.218 62.300 0.220 0.000 1.038 24 V CB 0.443 32.341 31.823 0.125 0.000 0.981 24 V HN 0.812 nan 8.190 nan 0.000 0.478 25 S N 2.421 118.337 115.700 0.360 0.000 2.652 25 S HA 0.684 5.154 4.470 0.000 0.000 0.273 25 S C 0.290 174.908 174.600 0.030 0.000 1.172 25 S CA -0.063 58.251 58.200 0.189 0.000 1.009 25 S CB 1.397 64.656 63.200 0.099 0.000 1.094 25 S HN 1.759 nan 8.310 nan 0.000 0.471 26 G N 1.031 109.839 108.800 0.014 0.000 2.184 26 G HA2 -0.169 3.791 3.960 0.000 0.000 0.206 26 G HA3 -0.169 3.791 3.960 0.000 0.000 0.206 26 G C -0.345 174.421 174.900 -0.223 0.000 0.995 26 G CA -0.755 44.261 45.100 -0.140 0.000 0.651 26 G HN 0.669 nan 8.290 nan 0.000 0.511 27 F N 2.814 122.776 119.950 0.021 0.000 2.462 27 F HA 0.400 4.927 4.527 0.000 0.000 0.360 27 F C 1.974 177.800 175.800 0.044 0.000 1.134 27 F CA 0.415 58.422 58.000 0.012 0.000 1.148 27 F CB 1.253 40.295 39.000 0.071 0.000 1.147 27 F HN 0.182 nan 8.300 nan 0.000 0.550 28 S N 4.172 119.943 115.700 0.119 0.000 2.374 28 S HA -0.192 4.278 4.470 0.000 0.000 0.227 28 S C 0.805 175.483 174.600 0.129 0.000 1.037 28 S CA 0.583 58.838 58.200 0.091 0.000 1.024 28 S CB -1.004 62.222 63.200 0.044 0.000 0.861 28 S HN 0.520 nan 8.310 nan 0.000 0.456 29 L N 2.194 123.520 121.223 0.172 0.000 2.499 29 L HA 0.374 4.714 4.340 0.000 0.000 0.273 29 L C 1.469 178.479 176.870 0.235 0.000 1.195 29 L CA -0.164 54.789 54.840 0.189 0.000 0.882 29 L CB -0.187 41.982 42.059 0.183 0.000 1.133 29 L HN 0.256 nan 8.230 nan 0.000 0.483 30 S N 2.902 118.690 115.700 0.147 0.000 2.404 30 S HA 0.010 4.480 4.470 0.000 0.000 0.216 30 S C 0.925 175.535 174.600 0.016 0.000 1.039 30 S CA 0.436 58.686 58.200 0.083 0.000 1.062 30 S CB -0.983 62.253 63.200 0.059 0.000 1.046 30 S HN 0.941 nan 8.310 nan 0.000 0.415 31 G N 0.688 109.499 108.800 0.019 0.000 2.420 31 G HA2 0.654 4.614 3.960 0.000 0.000 0.331 31 G HA3 0.654 4.614 3.960 0.000 0.000 0.331 31 G C -0.812 173.954 174.900 -0.223 0.000 1.168 31 G CA -1.008 44.003 45.100 -0.148 0.000 0.936 31 G HN 0.712 nan 8.290 nan 0.000 0.479 32 F N -1.702 117.760 119.950 -0.812 0.000 3.052 32 F HA 0.670 5.197 4.527 0.000 0.000 0.323 32 F C -1.791 173.293 175.800 -1.195 0.000 1.178 32 F CA -2.420 54.973 58.000 -1.011 0.000 0.892 32 F CB 1.035 39.755 39.000 -0.466 0.000 1.416 32 F HN 0.435 nan 8.300 nan 0.000 0.488 33 W N 2.343 123.452 121.300 -0.319 0.000 2.322 33 W HA 0.664 5.324 4.660 0.000 0.000 0.307 33 W C -1.056 175.385 176.519 -0.130 0.000 1.220 33 W CA -0.519 56.679 57.345 -0.245 0.000 1.210 33 W CB 1.618 31.011 29.460 -0.111 0.000 1.223 33 W HN 0.472 nan 8.180 nan 0.000 0.511 34 L N 5.821 127.073 121.223 0.049 0.000 2.342 34 L HA 0.397 4.737 4.340 0.000 0.000 0.276 34 L C -0.522 176.232 176.870 -0.193 0.000 0.997 34 L CA -0.204 54.555 54.840 -0.135 0.000 0.838 34 L CB 0.374 42.304 42.059 -0.216 0.000 1.224 34 L HN 0.397 nan 8.230 nan 0.000 0.416 35 N N 3.398 121.844 118.700 -0.423 0.000 2.417 35 N HA 0.349 5.089 4.740 0.000 0.000 0.300 35 N C -1.590 173.579 175.510 -0.569 0.000 1.102 35 N CA -0.529 52.262 53.050 -0.430 0.000 0.886 35 N CB 1.462 39.628 38.487 -0.534 0.000 1.203 35 N HN 0.413 nan 8.380 nan 0.000 0.496 36 W N 1.004 122.146 121.300 -0.263 0.000 2.376 36 W HA 0.460 5.120 4.660 0.000 0.000 0.312 36 W C -0.585 175.905 176.519 -0.048 0.000 1.060 36 W CA -0.564 56.730 57.345 -0.085 0.000 1.221 36 W CB 1.278 30.719 29.460 -0.032 0.000 1.281 36 W HN 0.019 nan 8.180 nan 0.000 0.456 37 V N 5.188 125.337 119.914 0.391 0.000 2.483 37 V HA 0.488 4.609 4.120 0.000 0.000 0.297 37 V C 0.039 176.411 176.094 0.462 0.000 1.027 37 V CA -1.222 61.331 62.300 0.423 0.000 0.855 37 V CB 1.277 33.404 31.823 0.507 0.000 0.995 37 V HN 0.586 nan 8.190 nan 0.000 0.424 38 R N 3.673 124.311 120.500 0.231 0.000 2.674 38 R HA 0.812 5.152 4.340 0.000 0.000 0.266 38 R C -0.645 175.700 176.300 0.075 0.000 1.016 38 R CA -0.830 55.236 56.100 -0.057 0.000 1.062 38 R CB 1.726 31.603 30.300 -0.703 0.000 1.142 38 R HN 0.633 nan 8.270 nan 0.000 0.517 39 Q N 1.421 121.253 119.800 0.055 0.000 2.759 39 Q HA 0.346 4.686 4.340 0.000 0.000 0.225 39 Q C -1.408 174.630 176.000 0.063 0.000 0.823 39 Q CA -0.409 55.448 55.803 0.091 0.000 0.828 39 Q CB 1.818 30.670 28.738 0.189 0.000 1.425 39 Q HN 0.891 nan 8.270 nan 0.000 0.449 40 A N 4.234 127.065 122.820 0.018 0.000 2.409 40 A HA 0.413 4.733 4.320 0.000 0.000 0.246 40 A C -2.089 175.534 177.584 0.064 0.000 1.099 40 A CA -0.757 51.304 52.037 0.039 0.000 0.789 40 A CB -0.348 18.663 19.000 0.020 0.000 1.053 40 A HN 0.627 nan 8.150 nan 0.000 0.503 41 P HA 0.103 nan 4.420 nan 0.000 0.260 41 P C 0.644 177.987 177.300 0.072 0.000 1.207 41 P CA 1.575 64.731 63.100 0.093 0.000 0.780 41 P CB -0.175 31.599 31.700 0.124 0.000 0.789 42 G N 2.696 111.536 108.800 0.066 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 0.103 175.021 174.900 0.031 0.000 1.040 42 G CA 0.099 45.227 45.100 0.047 0.000 0.942 42 G HN 0.545 nan 8.290 nan 0.000 0.506 43 K N -0.807 119.610 120.400 0.028 0.000 2.279 43 K HA 0.732 5.052 4.320 0.000 0.000 0.238 43 K C 0.918 177.522 176.600 0.007 0.000 1.084 43 K CA -0.216 56.078 56.287 0.012 0.000 0.885 43 K CB 0.987 33.490 32.500 0.005 0.000 1.319 43 K HN 0.327 nan 8.250 nan 0.000 0.494 44 G N 0.339 109.137 108.800 -0.003 0.000 2.562 44 G HA2 0.424 4.384 3.960 0.000 0.000 0.275 44 G HA3 0.424 4.384 3.960 0.000 0.000 0.275 44 G C -0.204 174.704 174.900 0.013 0.000 1.196 44 G CA -0.669 44.430 45.100 -0.002 0.000 0.908 44 G HN 0.289 nan 8.290 nan 0.000 0.524 45 L N 0.096 121.335 121.223 0.026 0.000 2.397 45 L HA 0.357 4.697 4.340 0.000 0.000 0.271 45 L C 0.107 177.051 176.870 0.124 0.000 1.148 45 L CA 0.030 54.916 54.840 0.077 0.000 0.825 45 L CB 0.843 42.951 42.059 0.082 0.000 1.117 45 L HN 0.505 nan 8.230 nan 0.000 0.456 46 E N 1.948 122.260 120.200 0.187 0.000 2.241 46 E HA 0.149 4.499 4.350 0.000 0.000 0.263 46 E C -1.526 175.352 176.600 0.463 0.000 0.882 46 E CA -0.621 55.939 56.400 0.267 0.000 0.769 46 E CB 1.960 31.723 29.700 0.105 0.000 1.185 46 E HN 0.440 nan 8.360 nan 0.000 0.415 47 W N 4.704 126.201 121.300 0.327 0.000 2.304 47 W HA 0.187 4.847 4.660 0.000 0.000 0.313 47 W C 0.016 176.725 176.519 0.318 0.000 1.323 47 W CA -0.117 57.413 57.345 0.308 0.000 1.223 47 W CB 0.723 30.328 29.460 0.240 0.000 1.237 47 W HN 0.376 nan 8.180 nan 0.000 0.535 48 V N 5.756 125.546 119.914 -0.207 0.000 2.492 48 V HA 0.428 4.548 4.120 0.000 0.000 0.241 48 V C 1.170 176.627 176.094 -1.062 0.000 1.041 48 V CA 1.210 63.184 62.300 -0.543 0.000 1.057 48 V CB -0.915 30.738 31.823 -0.283 0.000 0.711 48 V HN 0.855 nan 8.190 nan 0.000 0.468 49 G N -1.565 106.323 108.800 -1.520 0.000 2.340 49 G HA2 0.716 4.676 3.960 0.000 0.000 0.299 49 G HA3 0.716 4.676 3.960 0.000 0.000 0.299 49 G C -1.713 172.645 174.900 -0.904 0.000 1.291 49 G CA 0.207 44.364 45.100 -1.570 0.000 0.841 49 G HN 0.798 nan 8.290 nan 0.000 0.500 50 A N -1.159 121.513 122.820 -0.247 0.000 2.599 50 A HA 0.873 5.193 4.320 0.000 0.000 0.290 50 A C -1.820 175.963 177.584 0.332 0.000 1.101 50 A CA -0.358 51.785 52.037 0.176 0.000 0.674 50 A CB 1.467 20.741 19.000 0.456 0.000 1.277 50 A HN 1.773 nan 8.150 nan 0.000 0.419 51 I N -0.257 120.544 120.570 0.384 0.000 2.656 51 I HA 0.454 4.624 4.170 0.000 0.000 0.292 51 I C -1.851 174.215 176.117 -0.085 0.000 1.144 51 I CA -0.617 60.807 61.300 0.207 0.000 1.038 51 I CB 1.869 39.891 38.000 0.036 0.000 1.244 51 I HN 0.760 nan 8.210 nan 0.000 0.420 52 Y N 7.048 127.084 120.300 -0.440 0.000 2.365 52 Y HA 0.339 4.889 4.550 0.000 0.000 0.340 52 Y C 1.369 176.992 175.900 -0.461 0.000 1.016 52 Y CA 0.094 57.722 58.100 -0.786 0.000 1.196 52 Y CB 0.790 38.670 38.460 -0.968 0.000 1.167 52 Y HN 0.591 nan 8.280 nan 0.000 0.509 53 R N 2.707 122.835 120.500 -0.619 0.000 2.122 53 R HA -0.231 4.109 4.340 0.000 0.000 0.236 53 R C 2.133 178.314 176.300 -0.198 0.000 1.129 53 R CA 1.939 57.751 56.100 -0.480 0.000 0.925 53 R CB -0.883 28.900 30.300 -0.862 0.000 0.850 53 R HN 1.005 nan 8.270 nan 0.000 0.431 54 G N 0.131 108.894 108.800 -0.062 0.000 2.501 54 G HA2 -0.225 3.735 3.960 0.000 0.000 0.220 54 G HA3 -0.225 3.735 3.960 0.000 0.000 0.220 54 G C 0.764 175.644 174.900 -0.034 0.000 1.114 54 G CA 1.032 46.116 45.100 -0.027 0.000 0.757 54 G HN 0.498 nan 8.290 nan 0.000 0.559 55 S N -1.604 114.082 115.700 -0.023 0.000 2.702 55 S HA 0.641 5.111 4.470 0.000 0.000 0.272 55 S C 0.773 175.346 174.600 -0.045 0.000 1.068 55 S CA 0.041 58.214 58.200 -0.045 0.000 0.964 55 S CB 1.513 64.675 63.200 -0.064 0.000 1.307 55 S HN 0.449 nan 8.310 nan 0.000 0.567 56 G N 0.268 109.043 108.800 -0.042 0.000 4.543 56 G HA2 0.387 4.347 3.960 0.000 0.000 0.286 56 G HA3 0.387 4.347 3.960 0.000 0.000 0.286 56 G C -0.378 174.492 174.900 -0.050 0.000 1.112 56 G CA -0.291 44.784 45.100 -0.042 0.000 0.870 56 G HN 0.537 nan 8.290 nan 0.000 0.540 57 S N 0.915 116.601 115.700 -0.024 0.000 2.681 57 S HA 0.264 4.734 4.470 0.000 0.000 0.313 57 S C 0.109 174.709 174.600 -0.000 0.000 1.137 57 S CA -0.280 57.919 58.200 -0.002 0.000 1.045 57 S CB 0.198 63.513 63.200 0.192 0.000 1.208 57 S HN 0.500 nan 8.310 nan 0.000 0.523 58 E N 2.754 122.820 120.200 -0.223 0.000 2.200 58 E HA 0.294 4.644 4.350 0.000 0.000 0.283 58 E C -1.257 175.026 176.600 -0.529 0.000 1.015 58 E CA -0.238 56.006 56.400 -0.259 0.000 0.819 58 E CB 0.918 30.542 29.700 -0.128 0.000 1.081 58 E HN 0.547 nan 8.360 nan 0.000 0.397 59 W N 2.882 124.073 121.300 -0.181 0.000 2.715 59 W HA 0.367 5.027 4.660 0.000 0.000 0.331 59 W C -0.904 175.423 176.519 -0.320 0.000 1.031 59 W CA -0.521 56.811 57.345 -0.021 0.000 1.237 59 W CB 0.880 30.497 29.460 0.262 0.000 1.378 59 W HN 0.505 nan 8.180 nan 0.000 0.454 60 Y N 1.273 121.728 120.300 0.259 0.000 2.675 60 Y HA 0.831 5.381 4.550 0.000 0.000 0.328 60 Y C 0.544 176.529 175.900 0.141 0.000 1.092 60 Y CA -1.592 56.484 58.100 -0.039 0.000 1.190 60 Y CB 1.088 39.477 38.460 -0.119 0.000 1.350 60 Y HN 0.416 nan 8.280 nan 0.000 0.525 61 A N -0.230 122.611 122.820 0.034 0.000 2.299 61 A HA 0.480 4.800 4.320 0.000 0.000 0.332 61 A C 0.965 178.490 177.584 -0.098 0.000 1.131 61 A CA -0.045 52.042 52.037 0.084 0.000 0.844 61 A CB 0.321 19.309 19.000 -0.020 0.000 1.251 61 A HN 0.874 nan 8.150 nan 0.000 0.486 62 S N 0.670 116.417 115.700 0.077 0.000 2.393 62 S HA -0.281 4.189 4.470 0.000 0.000 0.234 62 S C 1.710 176.391 174.600 0.135 0.000 1.064 62 S CA 2.163 60.445 58.200 0.136 0.000 1.088 62 S CB -0.945 62.388 63.200 0.222 0.000 0.939 62 S HN 0.977 nan 8.310 nan 0.000 0.448 63 W N 2.243 123.615 121.300 0.120 0.000 2.444 63 W HA 0.328 4.988 4.660 0.000 0.000 0.308 63 W C 2.500 179.084 176.519 0.108 0.000 1.183 63 W CA 0.492 57.898 57.345 0.102 0.000 1.340 63 W CB -1.448 28.068 29.460 0.092 0.000 1.138 63 W HN 0.406 nan 8.180 nan 0.000 0.510 64 A N 2.388 124.864 122.820 -0.574 0.000 1.940 64 A HA -0.176 4.144 4.320 0.000 0.000 0.219 64 A C 1.431 178.924 177.584 -0.152 0.000 1.176 64 A CA 1.638 53.353 52.037 -0.536 0.000 0.631 64 A CB -1.157 17.093 19.000 -1.250 0.000 0.814 64 A HN 0.437 nan 8.150 nan 0.000 0.446 65 K N -0.477 119.819 120.400 -0.174 0.000 2.473 65 K HA 0.311 4.631 4.320 0.000 0.000 0.277 65 K C 0.886 177.407 176.600 -0.132 0.000 1.052 65 K CA 0.455 56.623 56.287 -0.197 0.000 1.114 65 K CB -0.092 32.363 32.500 -0.075 0.000 0.869 65 K HN 0.839 nan 8.250 nan 0.000 0.481 66 G N 4.029 112.696 108.800 -0.221 0.000 3.597 66 G HA2 -0.369 3.591 3.960 0.000 0.000 0.202 66 G HA3 -0.369 3.591 3.960 0.000 0.000 0.202 66 G C 0.832 175.653 174.900 -0.132 0.000 1.702 66 G CA -0.056 44.960 45.100 -0.139 0.000 1.354 66 G HN 0.707 nan 8.290 nan 0.000 0.609 67 R N 0.682 121.154 120.500 -0.046 0.000 2.357 67 R HA 0.389 4.729 4.340 0.000 0.000 0.202 67 R C 0.137 176.248 176.300 -0.314 0.000 1.047 67 R CA 0.722 56.763 56.100 -0.098 0.000 1.034 67 R CB -0.254 30.056 30.300 0.016 0.000 0.875 67 R HN 0.354 nan 8.270 nan 0.000 0.473 68 F N 0.002 119.811 119.950 -0.234 0.000 2.576 68 F HA 0.388 4.915 4.527 0.000 0.000 0.313 68 F C -0.263 175.360 175.800 -0.295 0.000 1.078 68 F CA -0.849 57.018 58.000 -0.221 0.000 0.921 68 F CB 2.786 41.700 39.000 -0.144 0.000 1.232 68 F HN -0.270 nan 8.300 nan 0.000 0.459 69 T N 3.745 118.341 114.554 0.069 0.000 3.066 69 T HA 0.491 4.841 4.350 0.000 0.000 0.318 69 T C -0.619 174.175 174.700 0.157 0.000 0.979 69 T CA -0.392 61.770 62.100 0.104 0.000 1.025 69 T CB 0.605 69.454 68.868 -0.033 0.000 1.002 69 T HN 0.271 nan 8.240 nan 0.000 0.453 70 I N 2.613 123.355 120.570 0.287 0.000 2.365 70 I HA 0.469 4.639 4.170 0.000 0.000 0.291 70 I C 0.222 176.394 176.117 0.092 0.000 1.004 70 I CA -0.309 61.071 61.300 0.134 0.000 1.311 70 I CB 1.248 39.300 38.000 0.086 0.000 1.401 70 I HN 0.496 nan 8.210 nan 0.000 0.491 71 S N 3.940 119.680 115.700 0.067 0.000 2.707 71 S HA 0.273 4.743 4.470 0.000 0.000 0.303 71 S C -0.831 173.786 174.600 0.029 0.000 1.132 71 S CA -0.829 57.392 58.200 0.034 0.000 1.046 71 S CB 1.403 64.611 63.200 0.013 0.000 1.004 71 S HN 0.625 nan 8.310 nan 0.000 0.483 72 D N 2.094 122.493 120.400 -0.002 0.000 2.264 72 D HA 0.626 5.266 4.640 0.000 0.000 0.249 72 D C 0.285 176.565 176.300 -0.035 0.000 1.070 72 D CA 0.240 54.219 54.000 -0.035 0.000 0.912 72 D CB 0.973 41.723 40.800 -0.084 0.000 1.193 72 D HN 0.561 nan 8.370 nan 0.000 0.427 73 T N -0.850 113.679 114.554 -0.040 0.000 2.754 73 T HA 0.352 4.702 4.350 0.000 0.000 0.296 73 T C 1.158 175.835 174.700 -0.039 0.000 1.205 73 T CA 0.080 62.161 62.100 -0.031 0.000 1.009 73 T CB 0.759 69.620 68.868 -0.012 0.000 1.368 73 T HN 0.286 nan 8.240 nan 0.000 0.509 74 S N 0.906 116.590 115.700 -0.026 0.000 2.377 74 S HA 0.013 4.483 4.470 0.000 0.000 0.224 74 S C 1.062 175.657 174.600 -0.008 0.000 1.042 74 S CA 1.572 59.761 58.200 -0.018 0.000 1.086 74 S CB -1.334 61.861 63.200 -0.008 0.000 0.995 74 S HN 1.767 nan 8.310 nan 0.000 0.428 75 T N -0.802 113.754 114.554 0.003 0.000 3.176 75 T HA 0.661 5.011 4.350 0.000 0.000 0.337 75 T C -0.553 174.162 174.700 0.024 0.000 0.957 75 T CA -0.329 61.782 62.100 0.019 0.000 1.092 75 T CB 1.447 70.334 68.868 0.032 0.000 1.018 75 T HN 0.542 nan 8.240 nan 0.000 0.473 76 T N -0.674 113.898 114.554 0.031 0.000 2.627 76 T HA 0.611 4.961 4.350 0.000 0.000 0.294 76 T C -0.150 174.576 174.700 0.043 0.000 1.230 76 T CA -0.805 61.310 62.100 0.024 0.000 1.084 76 T CB 0.180 69.065 68.868 0.029 0.000 1.693 76 T HN 0.585 nan 8.240 nan 0.000 0.465 77 V N 2.599 122.543 119.914 0.049 0.000 2.617 77 V HA 0.435 4.555 4.120 0.000 0.000 0.304 77 V C 1.034 177.290 176.094 0.270 0.000 1.040 77 V CA 0.249 62.623 62.300 0.123 0.000 1.149 77 V CB -0.215 31.661 31.823 0.087 0.000 0.914 77 V HN 1.185 nan 8.190 nan 0.000 0.487 78 T N 3.366 118.060 114.554 0.234 0.000 2.930 78 T HA 0.776 5.126 4.350 0.000 0.000 0.290 78 T C -1.058 173.634 174.700 -0.013 0.000 1.052 78 T CA -0.895 61.288 62.100 0.137 0.000 1.017 78 T CB 1.808 70.691 68.868 0.025 0.000 1.137 78 T HN 0.630 nan 8.240 nan 0.000 0.511 79 L N 1.178 122.188 121.223 -0.356 0.000 2.482 79 L HA 0.602 4.942 4.340 0.000 0.000 0.269 79 L C -0.709 175.931 176.870 -0.383 0.000 0.967 79 L CA -0.486 54.014 54.840 -0.566 0.000 0.851 79 L CB 1.705 42.899 42.059 -1.441 0.000 1.242 79 L HN 0.863 nan 8.230 nan 0.000 0.404 80 K N 4.542 124.796 120.400 -0.243 0.000 2.185 80 K HA 0.564 4.884 4.320 0.000 0.000 0.269 80 K C -1.183 175.181 176.600 -0.393 0.000 0.987 80 K CA -0.679 55.452 56.287 -0.261 0.000 0.865 80 K CB 0.962 33.355 32.500 -0.179 0.000 1.090 80 K HN 0.632 nan 8.250 nan 0.000 0.450 81 L N 4.961 125.902 121.223 -0.470 0.000 2.407 81 L HA 0.104 4.444 4.340 0.000 0.000 0.261 81 L C 1.624 178.224 176.870 -0.450 0.000 1.108 81 L CA -0.193 54.235 54.840 -0.687 0.000 0.995 81 L CB 0.758 42.475 42.059 -0.570 0.000 1.349 81 L HN 0.866 nan 8.230 nan 0.000 0.423 82 T N -1.995 112.310 114.554 -0.416 0.000 2.597 82 T HA -0.190 4.160 4.350 0.000 0.000 0.267 82 T C 1.058 175.640 174.700 -0.197 0.000 1.053 82 T CA 1.615 63.562 62.100 -0.255 0.000 1.165 82 T CB -0.091 68.650 68.868 -0.211 0.000 0.863 82 T HN 0.393 nan 8.240 nan 0.000 0.427 83 S N 3.089 118.670 115.700 -0.198 0.000 2.395 83 S HA 0.513 4.983 4.470 0.000 0.000 0.207 83 S C -2.869 171.669 174.600 -0.103 0.000 1.454 83 S CA -1.624 56.505 58.200 -0.118 0.000 1.211 83 S CB 0.902 64.060 63.200 -0.070 0.000 1.093 83 S HN 0.406 nan 8.310 nan 0.000 0.472 84 P HA 0.346 nan 4.420 nan 0.000 0.274 84 P C -0.411 176.895 177.300 0.011 0.000 1.231 84 P CA -0.077 62.993 63.100 -0.050 0.000 0.790 84 P CB 0.997 32.658 31.700 -0.065 0.000 0.951 85 T N -3.687 110.902 114.554 0.059 0.000 2.901 85 T HA 0.343 4.693 4.350 0.000 0.000 0.293 85 T C 1.345 176.099 174.700 0.091 0.000 1.084 85 T CA -0.226 61.915 62.100 0.069 0.000 1.008 85 T CB 0.576 69.490 68.868 0.076 0.000 1.170 85 T HN 0.422 nan 8.240 nan 0.000 0.509 86 T N -0.577 114.027 114.554 0.083 0.000 2.721 86 T HA -0.212 4.138 4.350 0.000 0.000 0.268 86 T C 1.291 176.054 174.700 0.106 0.000 1.038 86 T CA 1.866 64.023 62.100 0.095 0.000 1.145 86 T CB -0.850 68.066 68.868 0.081 0.000 0.858 86 T HN 0.760 nan 8.240 nan 0.000 0.459 87 E N 1.406 121.665 120.200 0.098 0.000 2.463 87 E HA -0.042 4.308 4.350 0.000 0.000 0.201 87 E C 1.581 178.259 176.600 0.130 0.000 1.045 87 E CA 0.841 57.295 56.400 0.091 0.000 0.872 87 E CB -0.185 29.557 29.700 0.071 0.000 0.797 87 E HN 0.638 nan 8.360 nan 0.000 0.538 88 D N 0.122 120.634 120.400 0.187 0.000 2.350 88 D HA -0.011 4.629 4.640 0.000 0.000 0.213 88 D C -0.084 176.410 176.300 0.322 0.000 1.031 88 D CA 0.331 54.512 54.000 0.302 0.000 0.861 88 D CB 0.223 41.221 40.800 0.330 0.000 0.926 88 D HN 0.064 nan 8.370 nan 0.000 0.520 89 T N 1.757 116.440 114.554 0.216 0.000 2.793 89 T HA 0.399 4.749 4.350 0.000 0.000 0.289 89 T C 0.281 175.095 174.700 0.191 0.000 0.956 89 T CA -0.027 62.194 62.100 0.203 0.000 1.177 89 T CB 0.951 69.915 68.868 0.159 0.000 0.897 89 T HN 0.156 nan 8.240 nan 0.000 0.533 90 A N 2.752 125.713 122.820 0.235 0.000 2.490 90 A HA 0.701 5.021 4.320 0.000 0.000 0.292 90 A C -0.120 177.573 177.584 0.181 0.000 1.047 90 A CA -0.882 51.228 52.037 0.122 0.000 0.632 90 A CB 0.800 19.744 19.000 -0.092 0.000 1.323 90 A HN 0.759 nan 8.150 nan 0.000 0.448 91 T N -0.027 114.590 114.554 0.104 0.000 2.756 91 T HA 0.657 5.008 4.350 0.000 0.000 0.290 91 T C -0.974 173.791 174.700 0.108 0.000 0.985 91 T CA -0.111 62.058 62.100 0.116 0.000 0.955 91 T CB -0.273 68.600 68.868 0.007 0.000 0.930 91 T HN 0.433 nan 8.240 nan 0.000 0.451 92 Y N 3.512 123.882 120.300 0.117 0.000 2.310 92 Y HA 0.586 5.136 4.550 0.000 0.000 0.326 92 Y C -0.026 176.021 175.900 0.245 0.000 1.151 92 Y CA -0.976 57.321 58.100 0.329 0.000 1.195 92 Y CB 1.031 39.701 38.460 0.350 0.000 1.210 92 Y HN 0.588 nan 8.280 nan 0.000 0.483 93 F N 1.575 121.855 119.950 0.551 0.000 2.563 93 F HA 0.562 5.089 4.527 0.000 0.000 0.316 93 F C -0.440 175.322 175.800 -0.063 0.000 1.076 93 F CA -1.107 57.091 58.000 0.330 0.000 0.921 93 F CB 1.470 40.743 39.000 0.455 0.000 1.209 93 F HN 0.510 nan 8.300 nan 0.000 0.462 94 c N 1.355 119.864 118.600 -0.151 0.000 2.382 94 c HA 0.986 5.556 4.570 0.000 0.000 0.327 94 c C -0.431 173.433 174.090 -0.377 0.000 1.250 94 c CA -0.749 55.166 56.329 -0.689 0.000 1.707 94 c CB 0.222 42.095 42.510 -1.062 0.000 2.272 94 c HN 1.040 nan 8.230 nan 0.000 0.506 95 A N 2.528 124.971 122.820 -0.628 0.000 2.381 95 A HA 0.883 5.203 4.320 0.000 0.000 0.299 95 A C -0.162 176.997 177.584 -0.708 0.000 1.049 95 A CA 0.055 51.626 52.037 -0.777 0.000 0.715 95 A CB 0.918 19.030 19.000 -1.480 0.000 1.222 95 A HN 2.124 nan 8.150 nan 0.000 0.428 96 A N 1.423 123.963 122.820 -0.466 0.000 2.293 96 A HA 0.657 4.977 4.320 0.000 0.000 0.302 96 A C -0.498 176.891 177.584 -0.325 0.000 1.119 96 A CA -0.228 51.569 52.037 -0.399 0.000 0.823 96 A CB 0.592 19.232 19.000 -0.601 0.000 1.097 96 A HN 0.753 nan 8.150 nan 0.000 0.491 97 D N 1.181 121.433 120.400 -0.246 0.000 2.438 97 D HA 0.238 4.878 4.640 0.000 0.000 0.257 97 D C 1.061 177.223 176.300 -0.231 0.000 1.148 97 D CA 0.238 54.142 54.000 -0.160 0.000 0.902 97 D CB 0.569 41.388 40.800 0.031 0.000 1.062 97 D HN 0.457 nan 8.370 nan 0.000 0.518 98 T N -0.483 113.889 114.554 -0.302 0.000 3.227 98 T HA -0.044 4.306 4.350 0.000 0.000 0.257 98 T C 1.140 175.753 174.700 -0.146 0.000 1.162 98 T CA 1.156 63.109 62.100 -0.245 0.000 1.051 98 T CB -0.164 68.617 68.868 -0.145 0.000 0.953 98 T HN 0.322 nan 8.240 nan 0.000 0.535 99 T N -2.754 111.684 114.554 -0.192 0.000 2.966 99 T HA 0.201 4.551 4.350 0.000 0.000 0.254 99 T C 0.159 174.844 174.700 -0.025 0.000 0.961 99 T CA 0.204 62.220 62.100 -0.140 0.000 0.915 99 T CB 0.214 68.892 68.868 -0.317 0.000 1.186 99 T HN 0.262 nan 8.240 nan 0.000 0.505 100 D N 1.952 122.367 120.400 0.025 0.000 2.907 100 D HA -0.106 4.534 4.640 0.000 0.000 0.226 100 D C -0.500 175.884 176.300 0.140 0.000 1.141 100 D CA 0.416 54.555 54.000 0.231 0.000 0.779 100 D CB -1.814 39.184 40.800 0.331 0.000 1.095 100 D HN 0.464 nan 8.370 nan 0.000 0.430 101 N N -0.080 118.631 118.700 0.019 0.000 2.401 101 N HA 0.347 5.087 4.740 0.000 0.000 0.264 101 N C 1.195 176.781 175.510 0.127 0.000 1.238 101 N CA 0.497 53.608 53.050 0.102 0.000 0.889 101 N CB 1.001 39.635 38.487 0.245 0.000 1.196 101 N HN 0.386 nan 8.380 nan 0.000 0.511 102 G N 1.662 110.457 108.800 -0.009 0.000 2.249 102 G HA2 -0.297 3.663 3.960 0.000 0.000 0.273 102 G HA3 -0.297 3.663 3.960 0.000 0.000 0.273 102 G C -0.389 174.539 174.900 0.046 0.000 1.036 102 G CA 0.886 45.948 45.100 -0.064 0.000 0.824 102 G HN 0.585 nan 8.290 nan 0.000 0.504 103 Y N -2.301 117.994 120.300 -0.008 0.000 2.421 103 Y HA 0.710 5.260 4.550 0.000 0.000 0.339 103 Y C -0.493 175.513 175.900 0.177 0.000 0.996 103 Y CA -3.138 54.930 58.100 -0.054 0.000 1.046 103 Y CB 0.991 39.398 38.460 -0.089 0.000 1.226 103 Y HN -0.001 nan 8.280 nan 0.000 0.445 104 F N 3.549 123.505 119.950 0.010 0.000 2.600 104 F HA 0.206 4.733 4.527 0.000 0.000 0.345 104 F C 1.522 177.290 175.800 -0.052 0.000 1.271 104 F CA -0.686 57.184 58.000 -0.218 0.000 1.138 104 F CB -0.612 38.016 39.000 -0.621 0.000 1.449 104 F HN 0.813 nan 8.300 nan 0.000 0.645 105 T N -0.802 113.830 114.554 0.131 0.000 2.737 105 T HA -0.023 4.327 4.350 0.000 0.000 0.265 105 T C 0.721 175.520 174.700 0.166 0.000 1.038 105 T CA 1.010 63.207 62.100 0.162 0.000 1.144 105 T CB -0.119 68.777 68.868 0.047 0.000 0.866 105 T HN 0.152 nan 8.240 nan 0.000 0.434 106 I N 0.703 121.314 120.570 0.069 0.000 2.406 106 I HA 0.505 4.675 4.170 0.000 0.000 0.290 106 I C -1.090 175.056 176.117 0.048 0.000 0.999 106 I CA -0.934 60.445 61.300 0.131 0.000 1.124 106 I CB 1.848 39.941 38.000 0.155 0.000 1.289 106 I HN 0.283 nan 8.210 nan 0.000 0.441 107 W N 3.694 125.059 121.300 0.109 0.000 2.647 107 W HA 0.745 5.405 4.660 0.000 0.000 0.353 107 W C 0.517 177.119 176.519 0.138 0.000 1.080 107 W CA -0.599 56.819 57.345 0.123 0.000 1.208 107 W CB 1.680 31.220 29.460 0.134 0.000 1.396 107 W HN 0.530 nan 8.180 nan 0.000 0.573 108 G N 1.483 110.562 108.800 0.465 0.000 2.437 108 G HA2 0.395 4.355 3.960 0.000 0.000 0.319 108 G HA3 0.395 4.355 3.960 0.000 0.000 0.319 108 G C -1.749 173.382 174.900 0.384 0.000 1.158 108 G CA -1.201 44.089 45.100 0.317 0.000 0.899 108 G HN 0.300 nan 8.290 nan 0.000 0.502 109 P HA 0.103 nan 4.420 nan 0.000 0.226 109 P C 0.930 178.218 177.300 -0.021 0.000 1.153 109 P CA 1.299 64.497 63.100 0.164 0.000 0.777 109 P CB 0.248 32.003 31.700 0.092 0.000 0.794 110 G N -1.603 107.063 108.800 -0.223 0.000 2.612 110 G HA2 0.049 4.009 3.960 0.000 0.000 0.686 110 G HA3 0.049 4.009 3.960 0.000 0.000 0.686 110 G C -1.308 173.460 174.900 -0.221 0.000 1.274 110 G CA -0.400 44.313 45.100 -0.644 0.000 0.849 110 G HN 0.302 nan 8.290 nan 0.000 0.595 111 T N -0.415 114.054 114.554 -0.142 0.000 3.172 111 T HA 0.508 4.859 4.350 0.000 0.000 0.320 111 T C -1.018 173.713 174.700 0.052 0.000 1.085 111 T CA -0.232 61.865 62.100 -0.004 0.000 1.052 111 T CB 1.127 70.024 68.868 0.049 0.000 1.107 111 T HN 1.688 nan 8.240 nan 0.000 0.458 112 L N 6.937 128.181 121.223 0.035 0.000 2.278 112 L HA 0.686 5.026 4.340 0.000 0.000 0.287 112 L C -0.650 176.262 176.870 0.071 0.000 1.072 112 L CA -0.020 54.861 54.840 0.068 0.000 0.819 112 L CB 0.592 42.664 42.059 0.023 0.000 1.176 112 L HN 0.447 nan 8.230 nan 0.000 0.435 113 V N 4.459 124.462 119.914 0.150 0.000 2.509 113 V HA 0.494 4.614 4.120 0.000 0.000 0.284 113 V C 0.211 176.365 176.094 0.101 0.000 1.047 113 V CA -0.325 62.033 62.300 0.097 0.000 0.952 113 V CB 1.518 33.398 31.823 0.095 0.000 0.988 113 V HN 0.873 nan 8.190 nan 0.000 0.469 114 T N 4.047 118.626 114.554 0.043 0.000 2.864 114 T HA 0.446 4.796 4.350 0.000 0.000 0.299 114 T C -0.511 174.234 174.700 0.074 0.000 1.011 114 T CA -0.399 61.727 62.100 0.044 0.000 0.975 114 T CB 1.364 70.194 68.868 -0.063 0.000 0.962 114 T HN 0.301 nan 8.240 nan 0.000 0.448 115 V N 3.141 123.123 119.914 0.114 0.000 2.318 115 V HA 0.730 4.850 4.120 0.000 0.000 0.271 115 V C 0.135 176.317 176.094 0.147 0.000 1.030 115 V CA -0.348 62.018 62.300 0.109 0.000 0.844 115 V CB 0.926 32.806 31.823 0.094 0.000 1.015 115 V HN 0.915 nan 8.190 nan 0.000 0.460 116 S N 2.494 118.295 115.700 0.170 0.000 2.537 116 S HA 0.377 4.847 4.470 0.000 0.000 0.270 116 S C 0.870 175.557 174.600 0.145 0.000 1.142 116 S CA 0.052 58.370 58.200 0.198 0.000 0.870 116 S CB 2.193 65.625 63.200 0.387 0.000 1.112 116 S HN 0.796 nan 8.310 nan 0.000 0.466 117 S N 1.952 117.702 115.700 0.084 0.000 2.522 117 S HA 0.291 4.761 4.470 0.000 0.000 0.227 117 S C 0.911 175.526 174.600 0.025 0.000 0.986 117 S CA 0.271 58.498 58.200 0.046 0.000 0.929 117 S CB -0.331 62.882 63.200 0.022 0.000 0.769 117 S HN 0.996 nan 8.310 nan 0.000 0.529 118 A N 1.797 124.616 122.820 -0.001 0.000 2.351 118 A HA 0.614 4.935 4.320 0.000 0.000 0.257 118 A C 0.404 178.015 177.584 0.045 0.000 1.087 118 A CA -0.484 51.477 52.037 -0.127 0.000 0.798 118 A CB 0.306 18.972 19.000 -0.556 0.000 1.033 118 A HN 0.316 nan 8.150 nan 0.000 0.488 119 S N 0.070 115.780 115.700 0.017 0.000 2.578 119 S HA 0.468 4.938 4.470 0.000 0.000 0.283 119 S C 0.511 175.281 174.600 0.284 0.000 1.195 119 S CA -0.162 58.120 58.200 0.136 0.000 1.050 119 S CB 1.309 64.551 63.200 0.070 0.000 1.012 119 S HN 0.982 nan 8.310 nan 0.000 0.511 120 T N 1.362 116.109 114.554 0.321 0.000 2.916 120 T HA 0.284 4.634 4.350 0.000 0.000 0.303 120 T C -0.458 174.409 174.700 0.278 0.000 1.025 120 T CA -0.134 62.186 62.100 0.366 0.000 1.142 120 T CB -0.038 68.939 68.868 0.181 0.000 0.947 120 T HN 0.583 nan 8.240 nan 0.000 0.544 121 K N 3.374 123.990 120.400 0.359 0.000 2.427 121 K HA 0.672 4.993 4.320 0.000 0.000 0.252 121 K C 0.103 176.918 176.600 0.358 0.000 0.931 121 K CA -0.531 55.923 56.287 0.279 0.000 0.793 121 K CB 1.568 34.208 32.500 0.233 0.000 1.211 121 K HN 0.772 nan 8.250 nan 0.000 0.426 122 G N 3.473 112.429 108.800 0.260 0.000 2.539 122 G HA2 0.401 4.361 3.960 0.000 0.000 0.258 122 G HA3 0.401 4.361 3.960 0.000 0.000 0.258 122 G C -2.353 172.704 174.900 0.262 0.000 1.202 122 G CA -1.318 43.960 45.100 0.296 0.000 0.851 122 G HN 0.586 nan 8.290 nan 0.000 0.556 123 P HA 0.301 nan 4.420 nan 0.000 0.276 123 P C -0.671 176.622 177.300 -0.012 0.000 1.252 123 P CA -0.505 62.650 63.100 0.092 0.000 0.802 123 P CB 1.421 33.065 31.700 -0.093 0.000 1.035 124 S N -0.063 115.582 115.700 -0.091 0.000 2.498 124 S HA 0.400 4.870 4.470 0.000 0.000 0.317 124 S C -0.345 173.849 174.600 -0.678 0.000 1.090 124 S CA -0.614 57.380 58.200 -0.343 0.000 1.089 124 S CB 0.808 63.876 63.200 -0.220 0.000 0.997 124 S HN 0.167 nan 8.310 nan 0.000 0.470 125 V N 4.796 124.302 119.914 -0.679 0.000 2.313 125 V HA 0.485 4.605 4.120 0.000 0.000 0.278 125 V C -1.075 174.684 176.094 -0.560 0.000 1.017 125 V CA -0.548 61.429 62.300 -0.539 0.000 0.823 125 V CB -0.172 31.498 31.823 -0.255 0.000 1.010 125 V HN 0.725 nan 8.190 nan 0.000 0.443 126 F N 6.599 126.571 119.950 0.037 0.000 2.450 126 F HA 0.699 5.226 4.527 0.000 0.000 0.332 126 F C -1.917 173.916 175.800 0.054 0.000 1.093 126 F CA -3.082 54.943 58.000 0.041 0.000 1.003 126 F CB 1.239 40.264 39.000 0.041 0.000 1.151 126 F HN 0.276 nan 8.300 nan 0.000 0.474 127 P HA 0.367 nan 4.420 nan 0.000 0.279 127 P C -1.086 176.319 177.300 0.175 0.000 1.276 127 P CA -0.455 62.754 63.100 0.182 0.000 0.801 127 P CB 1.370 33.161 31.700 0.152 0.000 1.127 128 L N 0.397 121.720 121.223 0.167 0.000 2.318 128 L HA 0.459 4.799 4.340 0.000 0.000 0.277 128 L C 0.500 177.426 176.870 0.093 0.000 1.008 128 L CA -1.126 53.785 54.840 0.118 0.000 0.846 128 L CB 1.215 43.338 42.059 0.106 0.000 1.220 128 L HN 0.358 nan 8.230 nan 0.000 0.423 129 A N 5.963 128.826 122.820 0.071 0.000 2.507 129 A HA 0.246 4.566 4.320 0.000 0.000 0.281 129 A C -1.582 176.025 177.584 0.039 0.000 1.154 129 A CA -0.613 51.458 52.037 0.056 0.000 0.828 129 A CB -0.649 18.376 19.000 0.043 0.000 1.069 129 A HN 0.530 nan 8.150 nan 0.000 0.522 130 P HA 0.056 nan 4.420 nan 0.000 0.199 130 P C 1.086 178.401 177.300 0.024 0.000 1.059 130 P CA 0.878 63.994 63.100 0.026 0.000 0.723 130 P CB -0.049 31.669 31.700 0.032 0.000 0.680 131 S N -0.947 114.772 115.700 0.031 0.000 4.141 131 S HA -0.302 4.168 4.470 0.000 0.000 0.622 131 S C 1.475 176.086 174.600 0.017 0.000 1.894 131 S CA 1.901 60.117 58.200 0.027 0.000 4.238 131 S CB -2.131 61.085 63.200 0.027 0.000 0.205 131 S HN 0.637 nan 8.310 nan 0.000 0.486 132 A N 0.254 123.081 122.820 0.013 0.000 2.252 132 A HA 0.417 4.737 4.320 0.000 0.000 0.213 132 A C 1.532 179.118 177.584 0.003 0.000 1.188 132 A CA 0.891 52.933 52.037 0.008 0.000 0.863 132 A CB -0.095 18.910 19.000 0.008 0.000 0.893 132 A HN 0.584 nan 8.150 nan 0.000 0.495 133 K N 0.201 120.603 120.400 0.003 0.000 2.458 133 K HA 0.186 4.506 4.320 0.000 0.000 0.194 133 K C 0.098 176.695 176.600 -0.005 0.000 1.024 133 K CA 0.422 56.708 56.287 -0.001 0.000 1.108 133 K CB 0.229 32.730 32.500 0.000 0.000 0.846 133 K HN 0.276 nan 8.250 nan 0.000 0.518 134 S N 0.488 116.184 115.700 -0.006 0.000 3.031 134 S HA 0.014 4.484 4.470 0.000 0.000 0.253 134 S C -0.307 174.283 174.600 -0.016 0.000 0.996 134 S CA -0.542 57.650 58.200 -0.015 0.000 1.098 134 S CB 0.955 64.145 63.200 -0.017 0.000 1.042 134 S HN 0.261 nan 8.310 nan 0.000 0.593 135 T N -0.123 114.425 114.554 -0.010 0.000 2.728 135 T HA 0.396 4.746 4.350 0.000 0.000 0.296 135 T C 0.598 175.291 174.700 -0.012 0.000 0.940 135 T CA -0.406 61.688 62.100 -0.009 0.000 1.013 135 T CB 1.552 70.419 68.868 -0.002 0.000 0.912 135 T HN -0.021 nan 8.240 nan 0.000 0.484 136 S N 2.147 117.837 115.700 -0.016 0.000 2.572 136 S HA 0.452 4.922 4.470 0.000 0.000 0.228 136 S C 1.820 176.413 174.600 -0.012 0.000 0.963 136 S CA 0.406 58.597 58.200 -0.016 0.000 0.939 136 S CB -1.033 62.153 63.200 -0.023 0.000 0.804 136 S HN 1.364 nan 8.310 nan 0.000 0.480 137 G N 0.648 109.443 108.800 -0.008 0.000 2.812 137 G HA2 -0.242 3.718 3.960 0.000 0.000 0.219 137 G HA3 -0.242 3.718 3.960 0.000 0.000 0.219 137 G C 0.875 175.772 174.900 -0.004 0.000 1.275 137 G CA 0.014 45.111 45.100 -0.005 0.000 0.769 137 G HN 1.021 nan 8.290 nan 0.000 0.527 138 G N 0.124 108.920 108.800 -0.007 0.000 3.274 138 G HA2 0.559 4.519 3.960 0.000 0.000 0.250 138 G HA3 0.559 4.519 3.960 0.000 0.000 0.250 138 G C 0.334 175.226 174.900 -0.013 0.000 1.024 138 G CA 1.598 46.694 45.100 -0.007 0.000 0.840 138 G HN 1.712 nan 8.290 nan 0.000 0.522 139 T N -2.259 112.283 114.554 -0.021 0.000 2.956 139 T HA 0.757 5.108 4.350 0.000 0.000 0.312 139 T C -0.982 173.693 174.700 -0.041 0.000 1.151 139 T CA -0.373 61.706 62.100 -0.036 0.000 1.024 139 T CB 2.376 71.218 68.868 -0.045 0.000 1.140 139 T HN 0.832 nan 8.240 nan 0.000 0.473 140 A N 1.229 124.015 122.820 -0.057 0.000 2.520 140 A HA 0.947 5.267 4.320 0.000 0.000 0.298 140 A C -0.641 176.882 177.584 -0.101 0.000 1.051 140 A CA -0.757 51.245 52.037 -0.059 0.000 0.690 140 A CB 1.448 20.429 19.000 -0.031 0.000 1.281 140 A HN 1.694 nan 8.150 nan 0.000 0.402 141 A N 1.614 124.375 122.820 -0.098 0.000 2.318 141 A HA 0.778 5.098 4.320 0.000 0.000 0.324 141 A C -0.548 176.972 177.584 -0.106 0.000 1.170 141 A CA -0.458 51.498 52.037 -0.135 0.000 0.810 141 A CB 0.352 19.277 19.000 -0.126 0.000 1.198 141 A HN 1.923 nan 8.150 nan 0.000 0.484 142 L N 0.713 121.845 121.223 -0.152 0.000 2.381 142 L HA 1.042 5.382 4.340 0.000 0.000 0.268 142 L C 0.103 176.916 176.870 -0.095 0.000 0.997 142 L CA -0.457 54.339 54.840 -0.073 0.000 0.818 142 L CB 1.972 44.016 42.059 -0.026 0.000 1.310 142 L HN 0.733 nan 8.230 nan 0.000 0.416 143 G N -0.160 108.698 108.800 0.097 0.000 3.176 143 G HA2 0.614 4.574 3.960 0.000 0.000 0.272 143 G HA3 0.614 4.574 3.960 0.000 0.000 0.272 143 G C -1.697 173.483 174.900 0.468 0.000 1.349 143 G CA -0.714 44.535 45.100 0.249 0.000 0.953 143 G HN 0.728 nan 8.290 nan 0.000 0.559 144 c N 0.300 119.154 118.600 0.424 0.000 2.919 144 c HA 0.465 5.035 4.570 0.000 0.000 0.337 144 c C -0.369 173.835 174.090 0.189 0.000 1.039 144 c CA -0.794 55.695 56.329 0.267 0.000 1.373 144 c CB -0.550 42.051 42.510 0.151 0.000 1.843 144 c HN 0.746 nan 8.230 nan 0.000 0.493 145 L N 5.229 126.560 121.223 0.181 0.000 2.416 145 L HA 0.487 4.827 4.340 0.000 0.000 0.272 145 L C 0.067 177.007 176.870 0.118 0.000 1.161 145 L CA 0.757 55.708 54.840 0.185 0.000 0.845 145 L CB 1.075 43.294 42.059 0.267 0.000 1.119 145 L HN 0.449 nan 8.230 nan 0.000 0.464 146 V N 5.708 125.692 119.914 0.117 0.000 2.699 146 V HA 0.253 4.373 4.120 0.000 0.000 0.311 146 V C 0.632 176.836 176.094 0.183 0.000 1.160 146 V CA -0.625 61.707 62.300 0.054 0.000 1.313 146 V CB -0.308 31.518 31.823 0.005 0.000 1.553 146 V HN 0.736 nan 8.190 nan 0.000 0.630 147 K N 1.442 121.964 120.400 0.204 0.000 2.380 147 K HA 0.066 4.386 4.320 0.000 0.000 0.267 147 K C -0.069 176.685 176.600 0.256 0.000 0.990 147 K CA 0.152 56.606 56.287 0.278 0.000 0.946 147 K CB 0.269 33.023 32.500 0.423 0.000 0.937 147 K HN 0.524 nan 8.250 nan 0.000 0.491 148 D N 1.461 121.992 120.400 0.219 0.000 3.845 148 D HA -0.250 4.390 4.640 0.000 0.000 0.227 148 D C -0.930 175.518 176.300 0.248 0.000 1.092 148 D CA 1.348 55.454 54.000 0.176 0.000 1.148 148 D CB -0.979 39.919 40.800 0.163 0.000 0.803 148 D HN 0.514 nan 8.370 nan 0.000 0.395 149 Y N -0.217 120.169 120.300 0.143 0.000 2.638 149 Y HA 0.779 5.329 4.550 0.000 0.000 0.335 149 Y C -1.812 174.259 175.900 0.284 0.000 1.155 149 Y CA -1.599 56.577 58.100 0.127 0.000 1.046 149 Y CB 1.571 39.970 38.460 -0.102 0.000 1.303 149 Y HN 0.088 nan 8.280 nan 0.000 0.460 150 F N 3.088 123.185 119.950 0.246 0.000 2.690 150 F HA 0.668 5.195 4.527 0.000 0.000 0.311 150 F C -3.007 173.005 175.800 0.355 0.000 1.111 150 F CA -1.832 56.277 58.000 0.181 0.000 1.003 150 F CB 2.247 41.334 39.000 0.146 0.000 1.283 150 F HN 0.461 nan 8.300 nan 0.000 0.442 151 P HA 0.232 nan 4.420 nan 0.000 0.332 151 P C -0.889 176.163 177.300 -0.414 0.000 1.298 151 P CA -0.108 62.399 63.100 -0.988 0.000 0.755 151 P CB 0.903 31.978 31.700 -1.042 0.000 1.465 152 E N 0.016 119.887 120.200 -0.549 0.000 2.373 152 E HA 0.257 4.607 4.350 0.000 0.000 0.263 152 E C -1.828 174.707 176.600 -0.109 0.000 1.073 152 E CA -1.149 55.051 56.400 -0.333 0.000 0.894 152 E CB 0.181 29.645 29.700 -0.393 0.000 1.008 152 E HN 0.354 nan 8.360 nan 0.000 0.420 153 P HA 0.451 nan 4.420 nan 0.000 0.346 153 P C -0.973 176.264 177.300 -0.105 0.000 1.263 153 P CA -0.590 62.489 63.100 -0.035 0.000 0.777 153 P CB 1.107 32.796 31.700 -0.018 0.000 1.541 154 V N -0.871 118.947 119.914 -0.160 0.000 2.882 154 V HA 0.351 4.471 4.120 0.000 0.000 0.295 154 V C -0.825 175.192 176.094 -0.128 0.000 1.273 154 V CA -0.442 61.694 62.300 -0.274 0.000 0.949 154 V CB 1.944 33.377 31.823 -0.651 0.000 1.071 154 V HN 0.811 nan 8.190 nan 0.000 0.432 155 T N 1.325 115.822 114.554 -0.095 0.000 3.250 155 T HA 0.591 4.941 4.350 0.000 0.000 0.391 155 T C -0.455 174.213 174.700 -0.055 0.000 1.502 155 T CA -0.512 61.558 62.100 -0.050 0.000 1.320 155 T CB 0.638 69.490 68.868 -0.027 0.000 1.102 155 T HN 0.358 nan 8.240 nan 0.000 0.610 156 V N 3.391 123.278 119.914 -0.045 0.000 2.715 156 V HA 0.606 4.726 4.120 0.000 0.000 0.299 156 V C 0.854 176.939 176.094 -0.015 0.000 1.054 156 V CA -0.248 62.012 62.300 -0.067 0.000 1.077 156 V CB 0.732 32.535 31.823 -0.034 0.000 0.972 156 V HN 1.098 nan 8.190 nan 0.000 0.484 157 S N 2.669 118.318 115.700 -0.085 0.000 2.697 157 S HA 0.783 5.253 4.470 0.000 0.000 0.289 157 S C -1.786 172.751 174.600 -0.106 0.000 1.149 157 S CA -0.898 57.316 58.200 0.022 0.000 0.850 157 S CB 1.689 64.902 63.200 0.022 0.000 1.151 157 S HN 0.507 nan 8.310 nan 0.000 0.491 158 W N 0.789 122.112 121.300 0.037 0.000 2.739 158 W HA 0.558 5.218 4.660 0.000 0.000 0.331 158 W C -0.351 176.211 176.519 0.071 0.000 1.049 158 W CA -0.271 57.108 57.345 0.057 0.000 1.234 158 W CB 0.803 30.295 29.460 0.052 0.000 1.404 158 W HN 0.859 nan 8.180 nan 0.000 0.477 159 N N 1.807 120.638 118.700 0.219 0.000 2.725 159 N HA -0.233 4.507 4.740 0.000 0.000 0.251 159 N C -0.021 175.545 175.510 0.093 0.000 1.031 159 N CA 1.566 54.712 53.050 0.161 0.000 0.720 159 N CB -1.695 36.930 38.487 0.230 0.000 0.930 159 N HN 0.503 nan 8.380 nan 0.000 0.543 160 S N -2.457 113.269 115.700 0.043 0.000 3.706 160 S HA -0.096 4.374 4.470 0.000 0.000 0.363 160 S C 1.356 175.983 174.600 0.045 0.000 0.999 160 S CA 1.644 59.858 58.200 0.024 0.000 1.143 160 S CB -1.684 61.525 63.200 0.015 0.000 0.902 160 S HN 1.684 nan 8.310 nan 0.000 0.476 161 G N -0.340 108.501 108.800 0.069 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 0.875 175.826 174.900 0.085 0.000 0.986 161 G CA 0.974 46.121 45.100 0.080 0.000 0.683 161 G HN 1.754 nan 8.290 nan 0.000 0.527 162 A N -1.079 121.799 122.820 0.096 0.000 1.975 162 A HA 0.544 4.864 4.320 0.000 0.000 0.215 162 A C 1.298 178.950 177.584 0.112 0.000 1.170 162 A CA 1.469 53.561 52.037 0.091 0.000 0.656 162 A CB 0.115 19.167 19.000 0.086 0.000 0.821 162 A HN 1.284 nan 8.150 nan 0.000 0.449 163 L N 1.784 123.103 121.223 0.160 0.000 2.282 163 L HA 0.379 4.719 4.340 0.000 0.000 0.287 163 L C 0.971 177.921 176.870 0.132 0.000 1.075 163 L CA 0.823 55.761 54.840 0.163 0.000 0.839 163 L CB 0.601 42.810 42.059 0.250 0.000 1.219 163 L HN 0.369 nan 8.230 nan 0.000 0.434 164 T N -0.718 113.881 114.554 0.075 0.000 3.205 164 T HA 0.164 4.515 4.350 0.000 0.000 0.238 164 T C 0.799 175.510 174.700 0.019 0.000 0.974 164 T CA 0.132 62.263 62.100 0.053 0.000 1.246 164 T CB -0.365 68.530 68.868 0.044 0.000 1.007 164 T HN 0.424 nan 8.240 nan 0.000 0.414 165 S N 1.571 117.277 115.700 0.010 0.000 2.629 165 S HA 0.409 4.879 4.470 0.000 0.000 0.302 165 S C 1.505 176.092 174.600 -0.020 0.000 1.244 165 S CA 0.654 58.853 58.200 -0.001 0.000 1.098 165 S CB -0.343 62.857 63.200 -0.000 0.000 0.858 165 S HN 1.179 nan 8.310 nan 0.000 0.502 166 G N 2.173 110.981 108.800 0.012 0.000 2.157 166 G HA2 -0.242 3.718 3.960 0.000 0.000 0.248 166 G HA3 -0.242 3.718 3.960 0.000 0.000 0.248 166 G C 0.094 175.026 174.900 0.054 0.000 0.979 166 G CA -0.061 45.054 45.100 0.024 0.000 0.650 166 G HN 0.727 nan 8.290 nan 0.000 0.529 167 V N 1.710 121.646 119.914 0.036 0.000 2.488 167 V HA 0.379 4.499 4.120 0.000 0.000 0.277 167 V C 0.458 176.642 176.094 0.149 0.000 1.046 167 V CA -0.189 62.108 62.300 -0.005 0.000 0.986 167 V CB 1.078 32.894 31.823 -0.011 0.000 0.989 167 V HN 0.384 nan 8.190 nan 0.000 0.475 168 H N 2.595 121.622 119.070 -0.072 0.000 2.675 168 H HA 0.241 4.797 4.556 0.000 0.000 0.258 168 H C -0.318 175.012 175.328 0.003 0.000 1.271 168 H CA -0.583 55.413 56.048 -0.086 0.000 1.462 168 H CB 1.196 30.881 29.762 -0.128 0.000 1.467 168 H HN 0.589 nan 8.280 nan 0.000 0.501 169 T N 3.716 118.324 114.554 0.090 0.000 2.779 169 T HA 0.091 4.441 4.350 0.000 0.000 0.296 169 T C 0.368 175.112 174.700 0.074 0.000 0.938 169 T CA -0.083 62.121 62.100 0.174 0.000 1.119 169 T CB 0.112 69.078 68.868 0.163 0.000 0.891 169 T HN 0.208 nan 8.240 nan 0.000 0.526 170 F N 4.053 124.078 119.950 0.125 0.000 2.389 170 F HA 0.332 4.859 4.527 0.000 0.000 0.337 170 F C -1.532 174.333 175.800 0.108 0.000 1.112 170 F CA -2.195 55.872 58.000 0.110 0.000 1.192 170 F CB 0.359 39.427 39.000 0.113 0.000 1.185 170 F HN 0.375 nan 8.300 nan 0.000 0.552 171 P HA 0.138 nan 4.420 nan 0.000 0.269 171 P C -0.997 176.453 177.300 0.250 0.000 1.209 171 P CA -0.293 62.925 63.100 0.197 0.000 0.776 171 P CB 0.494 32.283 31.700 0.149 0.000 0.876 172 A N 2.482 125.457 122.820 0.257 0.000 2.425 172 A HA 0.449 4.769 4.320 0.000 0.000 0.242 172 A C -0.339 177.389 177.584 0.240 0.000 1.077 172 A CA -0.054 52.174 52.037 0.318 0.000 0.781 172 A CB 0.037 19.310 19.000 0.454 0.000 1.020 172 A HN 0.380 nan 8.150 nan 0.000 0.494 173 V N 2.051 122.057 119.914 0.153 0.000 2.569 173 V HA 0.362 4.482 4.120 0.000 0.000 0.301 173 V C -0.233 175.745 176.094 -0.194 0.000 1.044 173 V CA -0.531 61.767 62.300 -0.002 0.000 0.874 173 V CB 1.081 32.916 31.823 0.021 0.000 1.002 173 V HN 0.883 nan 8.190 nan 0.000 0.424 174 L N 4.266 125.246 121.223 -0.405 0.000 2.453 174 L HA 0.345 4.685 4.340 0.000 0.000 0.272 174 L C 0.409 177.123 176.870 -0.260 0.000 1.182 174 L CA 0.747 55.254 54.840 -0.555 0.000 0.858 174 L CB 0.780 42.503 42.059 -0.560 0.000 1.120 174 L HN 0.763 nan 8.230 nan 0.000 0.474 175 Q N 2.161 121.836 119.800 -0.209 0.000 2.195 175 Q HA 0.300 4.640 4.340 0.000 0.000 0.250 175 Q C 0.988 176.926 176.000 -0.104 0.000 0.988 175 Q CA -0.591 55.142 55.803 -0.116 0.000 0.911 175 Q CB 1.546 30.238 28.738 -0.077 0.000 1.258 175 Q HN 0.726 nan 8.270 nan 0.000 0.475 176 S N 0.184 115.842 115.700 -0.071 0.000 2.442 176 S HA -0.161 4.309 4.470 0.000 0.000 0.236 176 S C 1.800 176.363 174.600 -0.061 0.000 1.007 176 S CA 1.324 59.488 58.200 -0.060 0.000 0.965 176 S CB -0.203 62.972 63.200 -0.042 0.000 0.773 176 S HN 0.725 nan 8.310 nan 0.000 0.504 177 S N 0.591 116.253 115.700 -0.063 0.000 2.383 177 S HA 0.191 4.661 4.470 0.000 0.000 0.227 177 S C 1.780 176.325 174.600 -0.092 0.000 1.026 177 S CA 1.143 59.306 58.200 -0.062 0.000 0.981 177 S CB -0.421 62.752 63.200 -0.045 0.000 0.818 177 S HN 0.728 nan 8.310 nan 0.000 0.472 178 G N 0.543 109.274 108.800 -0.115 0.000 2.316 178 G HA2 -0.138 3.822 3.960 0.000 0.000 0.203 178 G HA3 -0.138 3.822 3.960 0.000 0.000 0.203 178 G C -0.048 174.760 174.900 -0.153 0.000 0.999 178 G CA -0.116 44.890 45.100 -0.156 0.000 0.649 178 G HN 0.465 nan 8.290 nan 0.000 0.489 179 L N 1.176 122.336 121.223 -0.104 0.000 2.397 179 L HA 0.515 4.855 4.340 0.000 0.000 0.271 179 L C 0.789 177.598 176.870 -0.101 0.000 1.148 179 L CA -0.922 53.900 54.840 -0.030 0.000 0.825 179 L CB 0.491 42.553 42.059 0.006 0.000 1.117 179 L HN 0.196 nan 8.230 nan 0.000 0.456 180 Y N 1.042 121.167 120.300 -0.292 0.000 2.300 180 Y HA 0.293 4.843 4.550 0.000 0.000 0.328 180 Y C 0.608 176.245 175.900 -0.438 0.000 1.270 180 Y CA 0.331 58.141 58.100 -0.483 0.000 1.352 180 Y CB 1.654 39.529 38.460 -0.975 0.000 1.286 180 Y HN 0.503 nan 8.280 nan 0.000 0.536 181 S N 2.888 118.596 115.700 0.012 0.000 2.562 181 S HA 0.644 5.114 4.470 0.000 0.000 0.274 181 S C -1.655 173.104 174.600 0.264 0.000 1.160 181 S CA -0.752 57.569 58.200 0.202 0.000 0.933 181 S CB 0.323 63.601 63.200 0.130 0.000 1.100 181 S HN 0.655 nan 8.310 nan 0.000 0.468 182 L N 2.015 123.438 121.223 0.332 0.000 2.301 182 L HA 1.070 5.410 4.340 0.000 0.000 0.249 182 L C -1.128 175.867 176.870 0.209 0.000 1.069 182 L CA -0.622 54.380 54.840 0.270 0.000 0.865 182 L CB 2.027 44.269 42.059 0.306 0.000 1.467 182 L HN 0.608 nan 8.230 nan 0.000 0.419 183 S N -0.522 115.307 115.700 0.214 0.000 2.614 183 S HA 0.484 4.954 4.470 0.000 0.000 0.259 183 S C -0.816 173.966 174.600 0.303 0.000 1.118 183 S CA -0.506 57.807 58.200 0.188 0.000 1.065 183 S CB 0.700 63.942 63.200 0.070 0.000 1.121 183 S HN 0.890 nan 8.310 nan 0.000 0.458 184 S N 2.213 118.122 115.700 0.349 0.000 2.562 184 S HA 0.824 5.294 4.470 0.000 0.000 0.275 184 S C 0.132 175.014 174.600 0.471 0.000 1.281 184 S CA -0.318 58.163 58.200 0.468 0.000 1.045 184 S CB 0.497 64.017 63.200 0.533 0.000 0.962 184 S HN 1.442 nan 8.310 nan 0.000 0.503 185 V N 1.901 121.987 119.914 0.288 0.000 3.160 185 V HA 0.989 5.109 4.120 0.000 0.000 0.310 185 V C -0.693 175.182 176.094 -0.365 0.000 1.181 185 V CA -0.763 61.521 62.300 -0.026 0.000 1.047 185 V CB 1.432 33.287 31.823 0.053 0.000 1.068 185 V HN 0.769 nan 8.190 nan 0.000 0.441 186 V N 1.041 120.620 119.914 -0.558 0.000 2.969 186 V HA 0.761 4.881 4.120 0.000 0.000 0.304 186 V C -0.297 175.543 176.094 -0.423 0.000 1.192 186 V CA 0.516 62.467 62.300 -0.582 0.000 0.962 186 V CB 2.634 33.885 31.823 -0.954 0.000 1.045 186 V HN 1.583 nan 8.190 nan 0.000 0.428 187 T N 3.121 117.488 114.554 -0.312 0.000 2.767 187 T HA 0.808 5.158 4.350 0.000 0.000 0.288 187 T C -0.776 173.783 174.700 -0.234 0.000 0.963 187 T CA -0.540 61.417 62.100 -0.237 0.000 1.019 187 T CB 1.236 69.997 68.868 -0.179 0.000 0.923 187 T HN 0.721 nan 8.240 nan 0.000 0.468 188 V N 5.149 124.932 119.914 -0.217 0.000 2.709 188 V HA 0.475 4.595 4.120 0.000 0.000 0.308 188 V C -2.474 173.574 176.094 -0.077 0.000 1.062 188 V CA -2.521 59.669 62.300 -0.183 0.000 0.901 188 V CB 2.212 33.838 31.823 -0.328 0.000 1.003 188 V HN 0.760 nan 8.190 nan 0.000 0.425 189 P HA 0.038 nan 4.420 nan 0.000 0.263 189 P C 1.006 178.315 177.300 0.015 0.000 1.195 189 P CA 0.287 63.385 63.100 -0.004 0.000 0.762 189 P CB 0.558 32.266 31.700 0.013 0.000 0.799 190 S N 2.186 117.889 115.700 0.006 0.000 2.441 190 S HA -0.243 4.227 4.470 0.000 0.000 0.242 190 S C 1.791 176.410 174.600 0.031 0.000 1.018 190 S CA 1.777 59.986 58.200 0.016 0.000 0.988 190 S CB -1.355 61.848 63.200 0.006 0.000 0.778 190 S HN 0.533 nan 8.310 nan 0.000 0.498 191 S N 2.756 118.474 115.700 0.030 0.000 2.353 191 S HA -0.131 4.339 4.470 0.000 0.000 0.222 191 S C 1.812 176.440 174.600 0.046 0.000 1.035 191 S CA 1.212 59.431 58.200 0.032 0.000 1.025 191 S CB -1.310 61.906 63.200 0.027 0.000 0.902 191 S HN 0.920 nan 8.310 nan 0.000 0.440 192 S N 0.917 116.659 115.700 0.069 0.000 2.768 192 S HA 0.363 4.833 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 -0.396 57.856 58.200 0.087 0.000 1.075 192 S CB -0.619 62.644 63.200 0.105 0.000 0.786 192 S HN 0.418 nan 8.310 nan 0.000 0.468 193 L N 0.416 121.706 121.223 0.111 0.000 2.456 193 L HA 0.149 4.489 4.340 0.000 0.000 0.224 193 L C 2.144 179.067 176.870 0.088 0.000 1.148 193 L CA 1.180 56.099 54.840 0.131 0.000 0.825 193 L CB -0.192 41.921 42.059 0.090 0.000 0.937 193 L HN 0.660 nan 8.230 nan 0.000 0.450 194 G N -2.408 106.419 108.800 0.045 0.000 2.759 194 G HA2 -0.116 3.844 3.960 0.000 0.000 0.197 194 G HA3 -0.116 3.844 3.960 0.000 0.000 0.197 194 G C 1.494 176.383 174.900 -0.018 0.000 1.067 194 G CA 0.685 45.794 45.100 0.014 0.000 0.742 194 G HN 0.283 nan 8.290 nan 0.000 0.651 195 T N -1.359 113.188 114.554 -0.013 0.000 2.759 195 T HA -0.037 4.314 4.350 0.000 0.000 0.269 195 T C 1.070 175.726 174.700 -0.073 0.000 1.042 195 T CA 1.226 63.310 62.100 -0.027 0.000 1.140 195 T CB -0.021 68.845 68.868 -0.005 0.000 0.864 195 T HN 0.128 nan 8.240 nan 0.000 0.455 196 Q N 2.289 122.005 119.800 -0.140 0.000 2.330 196 Q HA 0.356 4.696 4.340 0.000 0.000 0.269 196 Q C -0.925 174.726 176.000 -0.582 0.000 1.022 196 Q CA -0.299 55.314 55.803 -0.316 0.000 0.796 196 Q CB 2.084 30.638 28.738 -0.307 0.000 1.271 196 Q HN 0.628 nan 8.270 nan 0.000 0.450 197 T N 0.955 115.237 114.554 -0.452 0.000 2.856 197 T HA 0.497 4.847 4.350 0.000 0.000 0.292 197 T C -0.356 174.082 174.700 -0.438 0.000 0.980 197 T CA -0.288 61.605 62.100 -0.345 0.000 1.091 197 T CB 0.341 69.129 68.868 -0.133 0.000 0.936 197 T HN 0.261 nan 8.240 nan 0.000 0.503 198 Y N 2.346 122.722 120.300 0.127 0.000 2.345 198 Y HA 0.548 5.098 4.550 0.000 0.000 0.331 198 Y C -0.155 175.873 175.900 0.214 0.000 0.959 198 Y CA -1.917 56.317 58.100 0.223 0.000 1.204 198 Y CB 0.648 39.278 38.460 0.282 0.000 1.135 198 Y HN 0.605 nan 8.280 nan 0.000 0.477 199 I N 2.372 123.112 120.570 0.283 0.000 2.406 199 I HA 0.490 4.660 4.170 0.000 0.000 0.290 199 I C -0.255 175.686 176.117 -0.294 0.000 0.999 199 I CA -1.151 60.154 61.300 0.008 0.000 1.124 199 I CB 1.194 39.182 38.000 -0.019 0.000 1.289 199 I HN 0.591 nan 8.210 nan 0.000 0.441 200 c N 3.045 121.222 118.600 -0.704 0.000 2.325 200 c HA 0.563 5.133 4.570 0.000 0.000 0.347 200 c C 0.043 173.795 174.090 -0.563 0.000 1.263 200 c CA -0.663 54.953 56.329 -1.190 0.000 1.806 200 c CB -0.973 40.610 42.510 -1.546 0.000 2.405 200 c HN 0.823 nan 8.230 nan 0.000 0.537 201 N N 3.401 121.835 118.700 -0.443 0.000 3.034 201 N HA 0.368 5.108 4.740 0.000 0.000 0.265 201 N C -0.087 175.301 175.510 -0.203 0.000 1.166 201 N CA -0.278 52.628 53.050 -0.239 0.000 1.081 201 N CB 0.729 39.127 38.487 -0.148 0.000 1.378 201 N HN 0.677 nan 8.380 nan 0.000 0.520 202 V N 1.224 121.017 119.914 -0.201 0.000 2.924 202 V HA 0.203 4.323 4.120 0.000 0.000 0.305 202 V C 0.473 176.497 176.094 -0.116 0.000 1.073 202 V CA -0.278 61.925 62.300 -0.162 0.000 1.098 202 V CB 0.895 32.616 31.823 -0.170 0.000 1.000 202 V HN 0.624 nan 8.190 nan 0.000 0.484 203 N N 1.387 120.027 118.700 -0.100 0.000 2.664 203 N HA 0.147 4.887 4.740 0.000 0.000 0.268 203 N C -1.211 174.279 175.510 -0.033 0.000 1.222 203 N CA -0.489 52.523 53.050 -0.062 0.000 0.805 203 N CB 0.637 39.092 38.487 -0.053 0.000 1.399 203 N HN 0.759 nan 8.380 nan 0.000 0.547 204 H N 3.403 122.382 119.070 -0.152 0.000 2.788 204 H HA 0.362 4.918 4.556 0.000 0.000 0.254 204 H C 0.940 176.209 175.328 -0.098 0.000 1.541 204 H CA -0.062 55.888 56.048 -0.163 0.000 1.295 204 H CB 0.434 30.081 29.762 -0.192 0.000 1.592 204 H HN 0.421 nan 8.280 nan 0.000 0.545 205 K N 2.894 123.272 120.400 -0.037 0.000 2.074 205 K HA -0.089 4.231 4.320 0.000 0.000 0.209 205 K C -0.974 175.509 176.600 -0.195 0.000 1.048 205 K CA 1.330 57.559 56.287 -0.098 0.000 0.926 205 K CB -0.685 31.786 32.500 -0.049 0.000 0.713 205 K HN 0.476 nan 8.250 nan 0.000 0.444 206 P HA -0.036 nan 4.420 nan 0.000 0.259 206 P C 0.224 177.264 177.300 -0.434 0.000 1.307 206 P CA 0.913 63.848 63.100 -0.275 0.000 0.768 206 P CB 0.012 31.637 31.700 -0.126 0.000 1.199 207 S N -2.773 112.586 115.700 -0.569 0.000 2.800 207 S HA 0.100 4.570 4.470 0.000 0.000 0.266 207 S C 1.044 175.516 174.600 -0.213 0.000 1.029 207 S CA 0.111 58.080 58.200 -0.386 0.000 1.302 207 S CB -0.990 61.934 63.200 -0.460 0.000 1.212 207 S HN 0.131 nan 8.310 nan 0.000 0.683 208 N N 0.389 118.973 118.700 -0.193 0.000 2.951 208 N HA -0.186 4.554 4.740 0.000 0.000 0.213 208 N C -0.638 174.821 175.510 -0.086 0.000 0.877 208 N CA 1.380 54.364 53.050 -0.111 0.000 1.042 208 N CB -2.052 36.389 38.487 -0.076 0.000 1.005 208 N HN 0.546 nan 8.380 nan 0.000 0.604 209 T N 1.530 116.032 114.554 -0.088 0.000 2.923 209 T HA 0.036 4.386 4.350 0.000 0.000 0.304 209 T C 0.783 175.458 174.700 -0.043 0.000 1.044 209 T CA 0.747 62.819 62.100 -0.046 0.000 1.141 209 T CB 0.678 69.542 68.868 -0.007 0.000 1.023 209 T HN 0.208 nan 8.240 nan 0.000 0.533 210 K N 1.966 122.339 120.400 -0.046 0.000 3.320 210 K HA 0.279 4.599 4.320 0.000 0.000 0.194 210 K C -0.433 176.131 176.600 -0.062 0.000 1.085 210 K CA -0.293 55.963 56.287 -0.052 0.000 0.901 210 K CB 0.877 33.349 32.500 -0.046 0.000 0.765 210 K HN 0.356 nan 8.250 nan 0.000 0.480 211 V N 1.501 121.373 119.914 -0.070 0.000 2.752 211 V HA -0.122 3.998 4.120 0.000 0.000 0.306 211 V C 0.070 176.103 176.094 -0.103 0.000 1.099 211 V CA 0.913 63.163 62.300 -0.084 0.000 1.240 211 V CB 0.469 32.232 31.823 -0.099 0.000 0.887 211 V HN 0.405 nan 8.190 nan 0.000 0.499 212 D N 2.433 122.776 120.400 -0.095 0.000 2.552 212 D HA 0.290 4.930 4.640 0.000 0.000 0.285 212 D C -0.284 175.958 176.300 -0.097 0.000 1.206 212 D CA -0.516 53.419 54.000 -0.107 0.000 0.826 212 D CB 0.532 41.284 40.800 -0.081 0.000 1.179 212 D HN 0.437 nan 8.370 nan 0.000 0.508 213 K N 1.159 121.490 120.400 -0.115 0.000 2.270 213 K HA 0.273 4.593 4.320 0.000 0.000 0.276 213 K C -0.356 176.201 176.600 -0.072 0.000 1.023 213 K CA -0.326 55.912 56.287 -0.082 0.000 0.955 213 K CB 0.703 33.154 32.500 -0.083 0.000 0.975 213 K HN 0.005 nan 8.250 nan 0.000 0.471 214 K N 2.318 122.710 120.400 -0.014 0.000 2.185 214 K HA 0.572 4.893 4.320 0.000 0.000 0.269 214 K C -1.359 175.290 176.600 0.081 0.000 0.987 214 K CA -0.737 55.569 56.287 0.030 0.000 0.865 214 K CB 1.320 33.839 32.500 0.032 0.000 1.090 214 K HN 0.687 nan 8.250 nan 0.000 0.450 215 A N 4.374 127.288 122.820 0.158 0.000 2.271 215 A HA 0.397 4.717 4.320 0.000 0.000 0.317 215 A C -0.919 176.781 177.584 0.193 0.000 1.245 215 A CA -0.565 51.589 52.037 0.195 0.000 0.857 215 A CB 0.719 19.893 19.000 0.291 0.000 1.175 215 A HN 0.747 nan 8.150 nan 0.000 0.512 216 E N 2.567 122.848 120.200 0.136 0.000 2.343 216 E HA 0.383 4.733 4.350 0.000 0.000 0.270 216 E C -2.674 173.982 176.600 0.093 0.000 0.895 216 E CA -1.884 54.583 56.400 0.112 0.000 0.767 216 E CB 2.176 31.922 29.700 0.077 0.000 1.248 216 E HN 0.461 nan 8.360 nan 0.000 0.440 217 P HA 0.013 nan 4.420 nan 0.000 0.259 217 P C -0.353 176.977 177.300 0.049 0.000 1.635 217 P CA 0.292 63.430 63.100 0.064 0.000 1.199 217 P CB 0.018 31.753 31.700 0.059 0.000 1.850 218 K N 0.413 120.842 120.400 0.049 0.000 2.020 218 K HA -0.279 4.041 4.320 0.000 0.000 0.142 218 K C 0.891 177.511 176.600 0.035 0.000 1.458 218 K CA 1.384 57.694 56.287 0.040 0.000 0.544 218 K CB -2.106 30.412 32.500 0.031 0.000 0.566 218 K HN 0.403 nan 8.250 nan 0.000 0.927 219 S N -1.938 113.779 115.700 0.027 0.000 4.193 219 S HA 0.134 4.604 4.470 0.000 0.000 0.211 219 S C -1.095 173.516 174.600 0.018 0.000 1.162 219 S CA 0.315 58.529 58.200 0.023 0.000 1.039 219 S CB 0.585 63.798 63.200 0.022 0.000 1.371 219 S HN 0.732 nan 8.310 nan 0.000 0.550 220 C N 2.562 121.872 119.300 0.016 0.000 1.949 220 C HA 0.329 4.789 4.460 0.000 0.000 0.239 220 C C 0.076 175.072 174.990 0.011 0.000 0.871 220 C CA 0.901 59.927 59.018 0.013 0.000 3.077 220 C CB -2.549 25.198 27.740 0.012 0.000 1.766 220 C HN 1.024 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