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 1im5_1_A DATA FIRST_RESID 2 DATA SEQUENCE PEEALIVVDM QRDFMPGGAL PVPEGDKIIP KVNEYIRKFK EKGALIVATR DATA SEQUENCE DWHPENHISF RERGGPWPRH CVQNTPGAEF VVDLPEDAVI ISKATEPDKE DATA SEQUENCE AYSGFEGTDL AKILRGNGVK RVYICGVATE YCVRATALDA LKHGFEVYLL DATA SEQUENCE RDAVKGIKPE DEERALEEMK SRGIKIVQF 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.343 177.300 0.072 0.000 1.155 2 P CA 0.000 63.131 63.100 0.051 0.000 0.800 2 P CB 0.000 31.735 31.700 0.058 0.000 0.726 3 E N 0.309 120.553 120.200 0.072 0.000 2.299 3 E HA -0.018 4.319 4.350 -0.021 0.000 0.193 3 E C 0.452 177.138 176.600 0.142 0.000 0.998 3 E CA 0.544 57.004 56.400 0.100 0.000 0.851 3 E CB 0.519 30.268 29.700 0.083 0.000 0.795 3 E HN 0.481 nan 8.360 nan 0.000 0.492 4 E N 0.683 120.971 120.200 0.147 0.000 2.263 4 E HA 0.632 4.969 4.350 -0.021 0.000 0.264 4 E C -1.150 175.607 176.600 0.261 0.000 0.923 4 E CA -1.002 55.547 56.400 0.250 0.000 0.802 4 E CB 2.035 31.919 29.700 0.306 0.000 1.228 4 E HN -0.070 nan 8.360 nan 0.000 0.417 5 A N 1.932 124.933 122.820 0.301 0.000 2.454 5 A HA 0.583 4.890 4.320 -0.021 0.000 0.302 5 A C -1.540 176.135 177.584 0.151 0.000 1.079 5 A CA -0.844 51.306 52.037 0.187 0.000 0.731 5 A CB 1.408 20.425 19.000 0.028 0.000 1.299 5 A HN 0.504 nan 8.150 nan 0.000 0.413 6 L N 2.187 123.350 121.223 -0.100 0.000 2.296 6 L HA 0.701 5.028 4.340 -0.021 0.000 0.286 6 L C -1.066 175.661 176.870 -0.238 0.000 1.023 6 L CA -0.181 54.399 54.840 -0.434 0.000 0.812 6 L CB 0.753 42.252 42.059 -0.933 0.000 1.223 6 L HN 0.541 nan 8.230 nan 0.000 0.421 7 I N 6.149 126.610 120.570 -0.182 0.000 2.354 7 I HA 0.324 4.481 4.170 -0.021 0.000 0.286 7 I C -0.755 175.282 176.117 -0.134 0.000 1.007 7 I CA -0.839 60.375 61.300 -0.144 0.000 1.167 7 I CB 1.668 39.602 38.000 -0.108 0.000 1.320 7 I HN 0.244 nan 8.210 nan 0.000 0.458 8 V N 7.534 127.367 119.914 -0.136 0.000 2.333 8 V HA 0.244 4.352 4.120 -0.021 0.000 0.274 8 V C 0.210 176.276 176.094 -0.046 0.000 1.028 8 V CA -0.598 61.639 62.300 -0.105 0.000 0.851 8 V CB 1.487 33.228 31.823 -0.137 0.000 1.000 8 V HN 0.392 nan 8.190 nan 0.000 0.456 9 V N 4.594 124.498 119.914 -0.015 0.000 2.383 9 V HA 0.366 4.473 4.120 -0.021 0.000 0.275 9 V C 0.427 176.555 176.094 0.057 0.000 1.036 9 V CA -0.283 62.028 62.300 0.018 0.000 0.889 9 V CB 1.001 32.828 31.823 0.006 0.000 0.985 9 V HN 0.996 nan 8.190 nan 0.000 0.459 10 D N 3.416 123.893 120.400 0.129 0.000 2.870 10 D HA -0.151 4.476 4.640 -0.021 0.000 0.228 10 D C 0.224 176.692 176.300 0.280 0.000 1.147 10 D CA 0.760 54.885 54.000 0.209 0.000 0.757 10 D CB -0.360 40.427 40.800 -0.023 0.000 1.091 10 D HN 0.345 nan 8.370 nan 0.000 0.429 11 M N 0.813 120.574 119.600 0.269 0.000 3.396 11 M HA 0.176 4.644 4.480 -0.021 0.000 0.255 11 M C 0.360 176.841 176.300 0.302 0.000 1.398 11 M CA 0.543 55.987 55.300 0.241 0.000 1.554 11 M CB -0.093 32.599 32.600 0.153 0.000 1.070 11 M HN 0.014 nan 8.290 nan 0.000 0.587 12 Q N -0.450 119.500 119.800 0.251 0.000 2.399 12 Q HA 0.422 4.749 4.340 -0.021 0.000 0.276 12 Q C 0.912 176.921 176.000 0.016 0.000 1.098 12 Q CA -0.658 55.198 55.803 0.087 0.000 0.827 12 Q CB 2.733 31.451 28.738 -0.033 0.000 1.386 12 Q HN 0.453 nan 8.270 nan 0.000 0.443 13 R N 0.880 121.355 120.500 -0.042 0.000 2.103 13 R HA -0.211 4.116 4.340 -0.021 0.000 0.242 13 R C 0.635 176.876 176.300 -0.098 0.000 1.142 13 R CA 2.086 58.158 56.100 -0.047 0.000 0.960 13 R CB 0.105 30.372 30.300 -0.055 0.000 0.858 13 R HN 0.660 nan 8.270 nan 0.000 0.439 14 D N -0.616 119.647 120.400 -0.229 0.000 2.310 14 D HA -0.114 4.514 4.640 -0.021 0.000 0.212 14 D C 0.746 176.877 176.300 -0.281 0.000 0.965 14 D CA 0.855 54.678 54.000 -0.295 0.000 0.879 14 D CB 0.045 40.600 40.800 -0.409 0.000 0.921 14 D HN 0.248 nan 8.370 nan 0.000 0.510 15 F N -0.318 119.603 119.950 -0.048 0.000 2.727 15 F HA 0.193 4.709 4.527 -0.018 0.000 0.302 15 F C 0.943 176.717 175.800 -0.044 0.000 1.097 15 F CA -0.041 57.915 58.000 -0.074 0.000 1.330 15 F CB -0.165 38.788 39.000 -0.078 0.000 1.084 15 F HN -0.199 nan 8.300 nan 0.000 0.578 16 M N 0.469 120.134 119.600 0.108 0.000 2.444 16 M HA 0.359 4.826 4.480 -0.021 0.000 0.319 16 M C -2.328 173.996 176.300 0.040 0.000 1.183 16 M CA -2.623 52.719 55.300 0.070 0.000 1.032 16 M CB 0.393 33.025 32.600 0.053 0.000 1.569 16 M HN -0.310 nan 8.290 nan 0.000 0.468 17 P HA 0.084 nan 4.420 nan 0.000 0.263 17 P C 0.811 178.118 177.300 0.012 0.000 1.175 17 P CA 1.192 64.306 63.100 0.023 0.000 0.761 17 P CB 0.307 32.020 31.700 0.022 0.000 0.794 18 G N 1.445 110.249 108.800 0.007 0.000 2.179 18 G HA2 -0.177 3.771 3.960 -0.021 0.000 0.260 18 G HA3 -0.177 3.771 3.960 -0.021 0.000 0.260 18 G C 0.636 175.528 174.900 -0.014 0.000 0.977 18 G CA -0.032 45.066 45.100 -0.002 0.000 0.641 18 G HN 0.898 nan 8.290 nan 0.000 0.533 19 G N -1.128 107.662 108.800 -0.017 0.000 2.543 19 G HA2 0.688 4.635 3.960 -0.021 0.000 0.290 19 G HA3 0.688 4.635 3.960 -0.021 0.000 0.290 19 G C 1.247 176.119 174.900 -0.047 0.000 1.310 19 G CA 0.670 45.743 45.100 -0.045 0.000 1.025 19 G HN 1.208 nan 8.290 nan 0.000 0.502 20 A N -1.270 121.502 122.820 -0.079 0.000 2.066 20 A HA 0.202 4.509 4.320 -0.021 0.000 0.218 20 A C 1.034 178.592 177.584 -0.044 0.000 1.157 20 A CA 1.012 53.010 52.037 -0.064 0.000 0.670 20 A CB -0.134 18.813 19.000 -0.087 0.000 0.804 20 A HN 0.662 nan 8.150 nan 0.000 0.453 21 L N 0.675 121.862 121.223 -0.060 0.000 2.574 21 L HA 0.348 4.675 4.340 -0.021 0.000 0.258 21 L C -2.791 174.114 176.870 0.057 0.000 1.520 21 L CA -2.369 52.455 54.840 -0.027 0.000 0.775 21 L CB 1.601 43.577 42.059 -0.139 0.000 1.028 21 L HN -0.032 nan 8.230 nan 0.000 0.516 22 P HA 0.139 nan 4.420 nan 0.000 0.276 22 P C -0.401 176.927 177.300 0.047 0.000 1.230 22 P CA -0.004 63.130 63.100 0.056 0.000 0.776 22 P CB 1.601 33.320 31.700 0.032 0.000 0.888 23 V N 6.340 126.285 119.914 0.053 0.000 2.455 23 V HA 0.146 4.253 4.120 -0.021 0.000 0.273 23 V C -1.909 174.205 176.094 0.033 0.000 1.045 23 V CA -1.756 60.559 62.300 0.024 0.000 0.976 23 V CB 0.383 32.209 31.823 0.005 0.000 0.993 23 V HN 0.518 nan 8.190 nan 0.000 0.475 24 P HA 0.053 nan 4.420 nan 0.000 0.261 24 P C 0.402 177.719 177.300 0.029 0.000 1.183 24 P CA 0.369 63.488 63.100 0.032 0.000 0.761 24 P CB 0.072 31.793 31.700 0.034 0.000 0.785 25 E N 1.293 121.509 120.200 0.027 0.000 2.722 25 E HA -0.240 4.097 4.350 -0.021 0.000 0.265 25 E C 1.294 177.911 176.600 0.027 0.000 1.081 25 E CA 0.583 56.998 56.400 0.025 0.000 0.781 25 E CB -1.835 27.879 29.700 0.023 0.000 1.372 25 E HN 0.737 nan 8.360 nan 0.000 0.423 26 G N 1.584 110.403 108.800 0.032 0.000 2.471 26 G HA2 -0.261 3.687 3.960 -0.021 0.000 0.219 26 G HA3 -0.261 3.687 3.960 -0.021 0.000 0.219 26 G C 1.141 176.063 174.900 0.037 0.000 1.125 26 G CA 1.003 46.125 45.100 0.036 0.000 0.775 26 G HN 0.486 nan 8.290 nan 0.000 0.548 27 D N 0.958 121.378 120.400 0.034 0.000 2.312 27 D HA -0.053 4.574 4.640 -0.021 0.000 0.211 27 D C 1.894 178.209 176.300 0.024 0.000 0.964 27 D CA 0.522 54.540 54.000 0.031 0.000 0.877 27 D CB -0.294 40.522 40.800 0.026 0.000 0.924 27 D HN 0.256 nan 8.370 nan 0.000 0.515 28 K N 0.327 120.740 120.400 0.022 0.000 2.283 28 K HA 0.020 4.327 4.320 -0.021 0.000 0.202 28 K C 2.074 178.684 176.600 0.017 0.000 1.048 28 K CA 0.917 57.214 56.287 0.017 0.000 0.948 28 K CB -0.107 32.403 32.500 0.017 0.000 0.742 28 K HN 0.408 nan 8.250 nan 0.000 0.458 29 I N -2.626 117.959 120.570 0.024 0.000 3.883 29 I HA 0.054 4.211 4.170 -0.021 0.000 0.326 29 I C 1.461 177.594 176.117 0.026 0.000 1.283 29 I CA 0.151 61.468 61.300 0.027 0.000 1.161 29 I CB -0.063 37.959 38.000 0.035 0.000 1.012 29 I HN -0.060 nan 8.210 nan 0.000 0.421 30 I N 2.138 122.721 120.570 0.023 0.000 2.179 30 I HA -0.105 4.052 4.170 -0.021 0.000 0.242 30 I C -0.158 175.963 176.117 0.006 0.000 1.088 30 I CA 1.526 62.839 61.300 0.020 0.000 1.357 30 I CB -1.643 36.371 38.000 0.023 0.000 1.051 30 I HN 0.216 nan 8.210 nan 0.000 0.409 31 P HA -0.208 nan 4.420 nan 0.000 0.215 31 P C 1.517 178.792 177.300 -0.041 0.000 1.153 31 P CA 1.424 64.511 63.100 -0.022 0.000 0.853 31 P CB 0.035 31.721 31.700 -0.024 0.000 0.788 32 K N -0.157 120.220 120.400 -0.037 0.000 2.097 32 K HA -0.063 4.244 4.320 -0.021 0.000 0.205 32 K C 1.836 178.434 176.600 -0.003 0.000 1.050 32 K CA 1.169 57.410 56.287 -0.076 0.000 0.938 32 K CB -1.239 31.241 32.500 -0.034 0.000 0.718 32 K HN -0.126 nan 8.250 nan 0.000 0.442 33 V N 1.759 121.712 119.914 0.066 0.000 2.343 33 V HA -0.258 3.849 4.120 -0.021 0.000 0.247 33 V C 1.899 178.022 176.094 0.049 0.000 1.051 33 V CA 2.013 64.372 62.300 0.098 0.000 1.036 33 V CB -0.647 31.202 31.823 0.044 0.000 0.654 33 V HN 0.399 nan 8.190 nan 0.000 0.451 34 N N -0.159 118.543 118.700 0.004 0.000 2.244 34 N HA -0.173 4.555 4.740 -0.021 0.000 0.183 34 N C 1.904 177.401 175.510 -0.022 0.000 1.016 34 N CA 1.464 54.506 53.050 -0.014 0.000 0.866 34 N CB -0.200 38.275 38.487 -0.020 0.000 0.980 34 N HN 0.679 nan 8.380 nan 0.000 0.430 35 E N -0.371 119.789 120.200 -0.066 0.000 2.047 35 E HA -0.178 4.159 4.350 -0.021 0.000 0.191 35 E C 1.354 177.896 176.600 -0.096 0.000 0.987 35 E CA 0.909 57.234 56.400 -0.125 0.000 0.799 35 E CB -0.087 29.469 29.700 -0.240 0.000 0.752 35 E HN 0.315 nan 8.360 nan 0.000 0.449 36 Y N 0.666 120.948 120.300 -0.031 0.000 2.224 36 Y HA -0.167 4.370 4.550 -0.022 0.000 0.289 36 Y C 2.155 178.098 175.900 0.071 0.000 1.146 36 Y CA 1.140 59.252 58.100 0.021 0.000 1.182 36 Y CB -0.197 38.206 38.460 -0.096 0.000 0.983 36 Y HN 0.121 nan 8.280 nan 0.000 0.524 37 I N -0.478 120.167 120.570 0.126 0.000 2.179 37 I HA -0.331 3.827 4.170 -0.021 0.000 0.242 37 I C 2.431 178.604 176.117 0.094 0.000 1.088 37 I CA 1.339 62.674 61.300 0.058 0.000 1.357 37 I CB -0.338 37.651 38.000 -0.018 0.000 1.051 37 I HN 0.111 nan 8.210 nan 0.000 0.409 38 R N 0.629 121.165 120.500 0.060 0.000 2.083 38 R HA -0.200 4.127 4.340 -0.021 0.000 0.237 38 R C 2.345 178.689 176.300 0.073 0.000 1.137 38 R CA 1.432 57.557 56.100 0.042 0.000 0.951 38 R CB -0.376 29.928 30.300 0.006 0.000 0.851 38 R HN 0.324 nan 8.270 nan 0.000 0.434 39 K N -0.152 120.314 120.400 0.111 0.000 2.026 39 K HA -0.129 4.178 4.320 -0.021 0.000 0.208 39 K C 1.904 178.579 176.600 0.124 0.000 1.048 39 K CA 1.520 57.873 56.287 0.112 0.000 0.929 39 K CB -0.129 32.468 32.500 0.162 0.000 0.713 39 K HN 0.014 nan 8.250 nan 0.000 0.439 40 F N 1.462 121.433 119.950 0.034 0.000 2.234 40 F HA -0.119 4.396 4.527 -0.020 0.000 0.299 40 F C 2.301 178.096 175.800 -0.008 0.000 1.087 40 F CA 1.173 59.178 58.000 0.007 0.000 1.340 40 F CB -0.171 38.830 39.000 0.002 0.000 1.031 40 F HN -0.000 nan 8.300 nan 0.000 0.500 41 K N 0.816 121.314 120.400 0.163 0.000 2.097 41 K HA -0.204 4.103 4.320 -0.021 0.000 0.206 41 K C 1.744 178.365 176.600 0.035 0.000 1.049 41 K CA 1.811 58.144 56.287 0.076 0.000 0.933 41 K CB -0.197 32.330 32.500 0.045 0.000 0.717 41 K HN 0.302 nan 8.250 nan 0.000 0.442 42 E N 0.306 120.520 120.200 0.024 0.000 2.150 42 E HA -0.135 4.203 4.350 -0.021 0.000 0.193 42 E C 1.551 178.133 176.600 -0.031 0.000 0.985 42 E CA 1.016 57.412 56.400 -0.006 0.000 0.814 42 E CB 0.157 29.851 29.700 -0.011 0.000 0.752 42 E HN 0.282 nan 8.360 nan 0.000 0.466 43 K N -0.333 120.034 120.400 -0.056 0.000 2.487 43 K HA 0.061 4.368 4.320 -0.021 0.000 0.192 43 K C 0.794 177.358 176.600 -0.061 0.000 1.027 43 K CA 0.439 56.665 56.287 -0.102 0.000 1.054 43 K CB 0.537 32.902 32.500 -0.225 0.000 0.824 43 K HN 0.182 nan 8.250 nan 0.000 0.510 44 G N 1.114 109.903 108.800 -0.019 0.000 2.246 44 G HA2 -0.288 3.659 3.960 -0.021 0.000 0.273 44 G HA3 -0.288 3.659 3.960 -0.021 0.000 0.273 44 G C 0.025 174.939 174.900 0.023 0.000 1.055 44 G CA 0.135 45.236 45.100 0.003 0.000 0.851 44 G HN 0.438 nan 8.290 nan 0.000 0.500 45 A N -0.704 122.150 122.820 0.057 0.000 2.302 45 A HA 0.807 5.114 4.320 -0.021 0.000 0.285 45 A C 0.494 178.148 177.584 0.117 0.000 1.105 45 A CA -0.422 51.688 52.037 0.122 0.000 0.816 45 A CB 0.974 20.136 19.000 0.270 0.000 1.067 45 A HN 1.504 nan 8.150 nan 0.000 0.489 46 L N 1.669 122.951 121.223 0.099 0.000 2.453 46 L HA 0.363 4.691 4.340 -0.021 0.000 0.272 46 L C -0.436 176.453 176.870 0.032 0.000 1.182 46 L CA 0.652 55.521 54.840 0.048 0.000 0.858 46 L CB -0.082 41.992 42.059 0.024 0.000 1.120 46 L HN 0.493 nan 8.230 nan 0.000 0.474 47 I N 5.666 126.227 120.570 -0.015 0.000 2.389 47 I HA 0.374 4.531 4.170 -0.021 0.000 0.288 47 I C -0.849 175.204 176.117 -0.107 0.000 0.999 47 I CA -0.731 60.527 61.300 -0.070 0.000 1.129 47 I CB 1.729 39.688 38.000 -0.068 0.000 1.288 47 I HN 0.241 nan 8.210 nan 0.000 0.444 48 V N 5.383 125.215 119.914 -0.137 0.000 2.495 48 V HA 0.727 4.834 4.120 -0.021 0.000 0.298 48 V C 0.031 176.021 176.094 -0.173 0.000 1.031 48 V CA -0.563 61.646 62.300 -0.151 0.000 0.871 48 V CB 1.701 33.429 31.823 -0.158 0.000 0.988 48 V HN 0.808 nan 8.190 nan 0.000 0.432 49 A N 2.986 125.696 122.820 -0.184 0.000 2.319 49 A HA 0.796 5.103 4.320 -0.021 0.000 0.310 49 A C 0.117 177.677 177.584 -0.040 0.000 1.152 49 A CA -0.449 51.472 52.037 -0.193 0.000 0.783 49 A CB 1.234 19.938 19.000 -0.492 0.000 1.184 49 A HN 0.930 nan 8.150 nan 0.000 0.474 50 T N 0.333 114.895 114.554 0.014 0.000 2.909 50 T HA 0.733 5.070 4.350 -0.021 0.000 0.286 50 T C -0.134 174.673 174.700 0.178 0.000 1.002 50 T CA -0.751 61.377 62.100 0.048 0.000 1.074 50 T CB 0.878 69.742 68.868 -0.006 0.000 0.984 50 T HN 0.942 nan 8.240 nan 0.000 0.495 51 R N 0.914 121.478 120.500 0.107 0.000 2.651 51 R HA 0.538 4.865 4.340 -0.021 0.000 0.278 51 R C -1.698 174.620 176.300 0.030 0.000 1.010 51 R CA -0.923 55.216 56.100 0.065 0.000 0.896 51 R CB 1.082 31.292 30.300 -0.150 0.000 1.211 51 R HN 0.389 nan 8.270 nan 0.000 0.456 52 D N 1.884 122.308 120.400 0.041 0.000 2.425 52 D HA 0.011 4.638 4.640 -0.021 0.000 0.247 52 D C -0.976 175.264 176.300 -0.099 0.000 1.147 52 D CA 0.616 54.532 54.000 -0.140 0.000 0.879 52 D CB 0.610 41.328 40.800 -0.136 0.000 1.179 52 D HN 0.520 nan 8.370 nan 0.000 0.456 53 W N 5.857 126.871 121.300 -0.477 0.000 1.949 53 W HA 0.061 4.722 4.660 0.002 0.000 0.299 53 W C -0.980 175.392 176.519 -0.244 0.000 0.959 53 W CA -0.491 56.675 57.345 -0.299 0.000 1.665 53 W CB 0.321 29.669 29.460 -0.187 0.000 1.829 53 W HN 0.406 nan 8.180 nan 0.000 0.375 54 H N 3.306 122.202 119.070 -0.290 0.000 2.525 54 H HA 0.302 4.842 4.556 -0.027 0.000 0.339 54 H C -1.867 173.260 175.328 -0.335 0.000 1.109 54 H CA -1.722 54.096 56.048 -0.384 0.000 1.352 54 H CB 1.147 30.675 29.762 -0.389 0.000 1.461 54 H HN 0.090 nan 8.280 nan 0.000 0.533 55 P HA 0.014 nan 4.420 nan 0.000 0.276 55 P C 0.059 177.351 177.300 -0.014 0.000 1.252 55 P CA -0.577 62.466 63.100 -0.096 0.000 0.802 55 P CB 1.271 32.941 31.700 -0.050 0.000 1.035 56 E N 1.014 121.218 120.200 0.006 0.000 2.467 56 E HA -0.107 4.231 4.350 -0.021 0.000 0.264 56 E C 0.666 177.304 176.600 0.063 0.000 1.020 56 E CA 0.631 57.086 56.400 0.090 0.000 0.945 56 E CB -0.490 29.226 29.700 0.027 0.000 0.942 56 E HN 0.524 nan 8.360 nan 0.000 0.449 57 N N 0.928 119.717 118.700 0.148 0.000 2.776 57 N HA -0.220 4.508 4.740 -0.021 0.000 0.249 57 N C -0.457 174.951 175.510 -0.170 0.000 1.111 57 N CA 0.713 53.785 53.050 0.037 0.000 0.711 57 N CB -1.447 37.042 38.487 0.004 0.000 1.065 57 N HN 0.556 nan 8.380 nan 0.000 0.556 58 H N 0.187 118.871 119.070 -0.643 0.000 2.790 58 H HA 0.035 4.575 4.556 -0.026 0.000 0.358 58 H C 1.694 176.599 175.328 -0.704 0.000 1.103 58 H CA 0.885 56.393 56.048 -0.900 0.000 1.426 58 H CB 0.570 29.379 29.762 -1.588 0.000 1.424 58 H HN 0.342 nan 8.280 nan 0.000 0.599 59 I N 3.257 123.213 120.570 -1.024 0.000 2.454 59 I HA -0.264 3.893 4.170 -0.021 0.000 0.254 59 I C 2.098 177.984 176.117 -0.384 0.000 1.156 59 I CA 1.676 62.626 61.300 -0.585 0.000 1.433 59 I CB -0.076 37.619 38.000 -0.508 0.000 1.082 59 I HN 0.595 nan 8.210 nan 0.000 0.432 60 S N -0.093 115.359 115.700 -0.413 0.000 2.607 60 S HA 0.073 4.530 4.470 -0.021 0.000 0.224 60 S C 0.527 175.308 174.600 0.302 0.000 0.969 60 S CA -0.287 57.957 58.200 0.074 0.000 0.927 60 S CB -0.531 62.874 63.200 0.343 0.000 0.772 60 S HN 0.192 nan 8.310 nan 0.000 0.533 61 F N 1.976 121.964 119.950 0.063 0.000 2.378 61 F HA 0.579 5.088 4.527 -0.031 0.000 0.325 61 F C 1.722 177.539 175.800 0.028 0.000 1.097 61 F CA -2.086 55.964 58.000 0.083 0.000 1.079 61 F CB 0.645 39.666 39.000 0.035 0.000 1.240 61 F HN -0.088 nan 8.300 nan 0.000 0.519 62 R N 0.431 121.079 120.500 0.246 0.000 2.193 62 R HA -0.131 4.196 4.340 -0.021 0.000 0.229 62 R C 1.733 178.085 176.300 0.088 0.000 1.110 62 R CA 1.366 57.530 56.100 0.107 0.000 0.988 62 R CB -0.160 30.180 30.300 0.065 0.000 0.871 62 R HN 0.731 nan 8.270 nan 0.000 0.458 63 E N 0.205 120.480 120.200 0.126 0.000 2.418 63 E HA -0.164 4.173 4.350 -0.021 0.000 0.197 63 E C 1.134 177.766 176.600 0.054 0.000 1.026 63 E CA 0.760 57.209 56.400 0.082 0.000 0.862 63 E CB 0.079 29.836 29.700 0.095 0.000 0.799 63 E HN 0.193 nan 8.360 nan 0.000 0.518 64 R N -0.168 120.363 120.500 0.053 0.000 2.577 64 R HA 0.152 4.479 4.340 -0.021 0.000 0.344 64 R C 0.393 176.686 176.300 -0.012 0.000 1.037 64 R CA 0.374 56.472 56.100 -0.002 0.000 1.102 64 R CB 0.985 31.252 30.300 -0.054 0.000 1.313 64 R HN 0.341 nan 8.270 nan 0.000 0.561 65 G N 0.328 109.130 108.800 0.003 0.000 2.143 65 G HA2 -0.254 3.694 3.960 -0.021 0.000 0.248 65 G HA3 -0.254 3.694 3.960 -0.021 0.000 0.248 65 G C 0.354 175.240 174.900 -0.023 0.000 0.991 65 G CA 0.039 45.132 45.100 -0.012 0.000 0.689 65 G HN 0.510 nan 8.290 nan 0.000 0.522 66 G N -0.516 108.282 108.800 -0.004 0.000 2.547 66 G HA2 0.616 4.563 3.960 -0.021 0.000 0.291 66 G HA3 0.616 4.563 3.960 -0.021 0.000 0.291 66 G C -0.694 174.154 174.900 -0.086 0.000 1.211 66 G CA -0.399 44.688 45.100 -0.021 0.000 0.950 66 G HN 0.080 nan 8.290 nan 0.000 0.504 67 P HA 0.069 nan 4.420 nan 0.000 0.227 67 P C -0.410 176.506 177.300 -0.640 0.000 1.161 67 P CA 0.605 63.337 63.100 -0.614 0.000 0.788 67 P CB 0.278 31.317 31.700 -1.103 0.000 0.822 68 W N 0.409 121.807 121.300 0.163 0.000 2.706 68 W HA 0.429 5.075 4.660 -0.025 0.000 0.346 68 W C -2.170 174.430 176.519 0.134 0.000 1.071 68 W CA -2.963 54.468 57.345 0.142 0.000 1.206 68 W CB 0.442 30.016 29.460 0.190 0.000 1.413 68 W HN -0.333 nan 8.180 nan 0.000 0.542 69 P HA 0.011 nan 4.420 nan 0.000 0.272 69 P C -0.326 176.942 177.300 -0.053 0.000 1.230 69 P CA -0.368 62.792 63.100 0.099 0.000 0.788 69 P CB 0.622 32.358 31.700 0.060 0.000 0.949 70 R N 2.942 123.184 120.500 -0.431 0.000 2.523 70 R HA -0.030 4.297 4.340 -0.021 0.000 0.281 70 R C 0.183 176.127 176.300 -0.594 0.000 0.969 70 R CA 0.799 56.238 56.100 -1.102 0.000 1.093 70 R CB -0.274 29.623 30.300 -0.671 0.000 0.917 70 R HN 0.757 nan 8.270 nan 0.000 0.408 71 H N 1.216 119.858 119.070 -0.714 0.000 3.064 71 H HA 0.147 4.694 4.556 -0.015 0.000 0.352 71 H C -0.358 174.900 175.328 -0.116 0.000 1.260 71 H CA -0.588 55.272 56.048 -0.314 0.000 1.160 71 H CB 0.835 30.441 29.762 -0.259 0.000 1.879 71 H HN 0.748 nan 8.280 nan 0.000 0.544 72 C N 1.096 120.280 119.300 -0.194 0.000 4.167 72 C HA -0.136 4.311 4.460 -0.021 0.000 0.302 72 C C 0.825 175.693 174.990 -0.204 0.000 1.384 72 C CA 0.354 59.244 59.018 -0.212 0.000 2.041 72 C CB -3.251 24.357 27.740 -0.220 0.000 1.303 72 C HN 0.509 nan 8.230 nan 0.000 0.718 73 V N 1.279 121.071 119.914 -0.204 0.000 2.614 73 V HA 0.125 4.232 4.120 -0.021 0.000 0.291 73 V C 0.929 176.723 176.094 -0.501 0.000 1.049 73 V CA 0.193 62.348 62.300 -0.242 0.000 1.038 73 V CB 1.157 32.891 31.823 -0.148 0.000 0.980 73 V HN 0.611 nan 8.190 nan 0.000 0.481 74 Q N 4.708 124.026 119.800 -0.803 0.000 2.308 74 Q HA -0.014 4.313 4.340 -0.021 0.000 0.313 74 Q C 0.652 176.197 176.000 -0.758 0.000 1.075 74 Q CA 0.607 55.549 55.803 -1.434 0.000 0.995 74 Q CB -0.133 27.878 28.738 -1.211 0.000 1.107 74 Q HN 0.734 nan 8.270 nan 0.000 0.380 75 N N -0.509 117.798 118.700 -0.654 0.000 2.782 75 N HA -0.153 4.574 4.740 -0.021 0.000 0.251 75 N C -0.650 174.790 175.510 -0.117 0.000 1.101 75 N CA 1.548 54.510 53.050 -0.147 0.000 0.764 75 N CB -1.815 36.614 38.487 -0.098 0.000 1.122 75 N HN 0.783 nan 8.380 nan 0.000 0.561 76 T N -4.059 110.402 114.554 -0.155 0.000 2.942 76 T HA 0.611 4.948 4.350 -0.021 0.000 0.289 76 T C -1.895 172.762 174.700 -0.072 0.000 1.044 76 T CA -1.688 60.348 62.100 -0.107 0.000 1.023 76 T CB 3.056 71.842 68.868 -0.136 0.000 1.123 76 T HN -0.346 nan 8.240 nan 0.000 0.512 77 P HA 0.062 nan 4.420 nan 0.000 0.218 77 P C 1.785 179.044 177.300 -0.068 0.000 1.149 77 P CA 1.062 64.134 63.100 -0.047 0.000 0.817 77 P CB -0.351 31.324 31.700 -0.041 0.000 0.785 78 G N 0.099 108.841 108.800 -0.098 0.000 2.448 78 G HA2 -0.210 3.737 3.960 -0.021 0.000 0.219 78 G HA3 -0.210 3.737 3.960 -0.021 0.000 0.219 78 G C 1.483 176.286 174.900 -0.162 0.000 1.127 78 G CA 0.776 45.795 45.100 -0.134 0.000 0.766 78 G HN 0.364 nan 8.290 nan 0.000 0.552 79 A N -0.011 122.732 122.820 -0.127 0.000 2.218 79 A HA 0.299 4.606 4.320 -0.021 0.000 0.209 79 A C 0.998 178.505 177.584 -0.128 0.000 1.168 79 A CA -0.071 51.908 52.037 -0.096 0.000 0.804 79 A CB 0.007 19.015 19.000 0.013 0.000 0.834 79 A HN 0.445 nan 8.150 nan 0.000 0.482 80 E N -0.387 119.751 120.200 -0.103 0.000 2.415 80 E HA 0.177 4.514 4.350 -0.021 0.000 0.262 80 E C -0.956 175.556 176.600 -0.147 0.000 1.038 80 E CA -0.288 56.039 56.400 -0.122 0.000 0.921 80 E CB 0.282 29.966 29.700 -0.027 0.000 0.950 80 E HN 0.393 nan 8.360 nan 0.000 0.438 81 F N 0.894 120.849 119.950 0.008 0.000 2.506 81 F HA -0.039 4.478 4.527 -0.016 0.000 0.351 81 F C 1.453 177.255 175.800 0.003 0.000 1.136 81 F CA -0.252 57.749 58.000 0.001 0.000 1.298 81 F CB 0.580 39.569 39.000 -0.019 0.000 1.145 81 F HN 0.273 nan 8.300 nan 0.000 0.593 82 V N 0.318 120.371 119.914 0.233 0.000 3.578 82 V HA 0.273 4.380 4.120 -0.021 0.000 0.290 82 V C 0.001 176.149 176.094 0.089 0.000 1.376 82 V CA 0.117 62.491 62.300 0.124 0.000 1.083 82 V CB -0.621 31.257 31.823 0.092 0.000 0.911 82 V HN 0.449 nan 8.190 nan 0.000 0.433 83 V N -2.000 117.967 119.914 0.087 0.000 2.966 83 V HA 0.669 4.777 4.120 -0.021 0.000 0.317 83 V C -0.639 175.442 176.094 -0.022 0.000 1.070 83 V CA -0.597 61.709 62.300 0.009 0.000 1.008 83 V CB 1.579 33.380 31.823 -0.036 0.000 1.070 83 V HN 0.189 nan 8.190 nan 0.000 0.457 84 D N 2.927 123.304 120.400 -0.038 0.000 2.380 84 D HA 0.532 5.159 4.640 -0.021 0.000 0.230 84 D C -0.425 175.827 176.300 -0.081 0.000 1.154 84 D CA 0.385 54.359 54.000 -0.044 0.000 0.859 84 D CB 1.014 41.798 40.800 -0.026 0.000 1.045 84 D HN 0.517 nan 8.370 nan 0.000 0.495 85 L N 4.065 125.221 121.223 -0.111 0.000 2.317 85 L HA 0.437 4.764 4.340 -0.021 0.000 0.281 85 L C -1.793 175.021 176.870 -0.094 0.000 1.024 85 L CA -1.745 53.007 54.840 -0.147 0.000 0.810 85 L CB 1.437 43.335 42.059 -0.268 0.000 1.240 85 L HN 0.139 nan 8.230 nan 0.000 0.427 86 P HA 0.096 nan 4.420 nan 0.000 0.274 86 P C 0.187 177.454 177.300 -0.054 0.000 1.237 86 P CA -0.399 62.671 63.100 -0.051 0.000 0.793 86 P CB 1.179 32.857 31.700 -0.037 0.000 0.977 87 E N 1.133 121.310 120.200 -0.038 0.000 2.147 87 E HA -0.230 4.107 4.350 -0.021 0.000 0.199 87 E C 0.942 177.520 176.600 -0.038 0.000 1.005 87 E CA 1.894 58.274 56.400 -0.033 0.000 0.810 87 E CB -0.458 29.229 29.700 -0.022 0.000 0.736 87 E HN 0.539 nan 8.360 nan 0.000 0.460 88 D N -0.900 119.479 120.400 -0.036 0.000 2.325 88 D HA 0.109 4.736 4.640 -0.021 0.000 0.225 88 D C -0.065 176.206 176.300 -0.048 0.000 1.096 88 D CA 0.245 54.224 54.000 -0.034 0.000 0.844 88 D CB -0.548 40.239 40.800 -0.022 0.000 0.925 88 D HN 0.148 nan 8.370 nan 0.000 0.513 89 A N 0.439 123.217 122.820 -0.069 0.000 2.511 89 A HA 0.341 4.648 4.320 -0.021 0.000 0.242 89 A C 0.268 177.795 177.584 -0.094 0.000 1.069 89 A CA -0.426 51.552 52.037 -0.098 0.000 0.763 89 A CB 0.486 19.395 19.000 -0.151 0.000 1.001 89 A HN 0.126 nan 8.150 nan 0.000 0.498 90 V N 4.589 124.445 119.914 -0.096 0.000 2.432 90 V HA 0.172 4.279 4.120 -0.021 0.000 0.271 90 V C 0.009 176.039 176.094 -0.106 0.000 1.046 90 V CA -0.376 61.870 62.300 -0.091 0.000 0.945 90 V CB 0.773 32.545 31.823 -0.085 0.000 0.992 90 V HN 0.615 nan 8.190 nan 0.000 0.471 91 I N 6.266 126.781 120.570 -0.091 0.000 2.315 91 I HA 0.379 4.536 4.170 -0.021 0.000 0.291 91 I C -0.106 175.958 176.117 -0.089 0.000 1.006 91 I CA -0.667 60.591 61.300 -0.071 0.000 1.265 91 I CB 1.315 39.287 38.000 -0.046 0.000 1.387 91 I HN 0.332 nan 8.210 nan 0.000 0.475 92 I N 5.446 125.970 120.570 -0.077 0.000 2.328 92 I HA 0.233 4.390 4.170 -0.021 0.000 0.287 92 I C 0.389 176.451 176.117 -0.091 0.000 1.012 92 I CA -0.242 61.002 61.300 -0.094 0.000 1.195 92 I CB 1.126 39.056 38.000 -0.116 0.000 1.350 92 I HN 0.425 nan 8.210 nan 0.000 0.464 93 S N 7.485 123.112 115.700 -0.122 0.000 2.438 93 S HA 0.469 4.926 4.470 -0.021 0.000 0.293 93 S C 0.094 174.694 174.600 0.001 0.000 1.141 93 S CA -0.772 57.355 58.200 -0.122 0.000 1.080 93 S CB 1.189 64.214 63.200 -0.293 0.000 0.978 93 S HN 0.590 nan 8.310 nan 0.000 0.479 94 K N 0.439 120.858 120.400 0.032 0.000 2.295 94 K HA 0.801 5.108 4.320 -0.021 0.000 0.239 94 K C -0.196 176.427 176.600 0.038 0.000 0.991 94 K CA -0.899 55.416 56.287 0.046 0.000 0.845 94 K CB 1.248 33.773 32.500 0.041 0.000 1.197 94 K HN 0.649 nan 8.250 nan 0.000 0.441 95 A N 0.347 123.217 122.820 0.084 0.000 2.739 95 A HA -0.173 4.134 4.320 -0.021 0.000 0.296 95 A C 0.904 178.548 177.584 0.101 0.000 1.488 95 A CA 1.331 53.444 52.037 0.126 0.000 0.746 95 A CB -2.714 16.373 19.000 0.145 0.000 1.047 95 A HN 1.036 nan 8.150 nan 0.000 0.477 96 T N -2.880 111.744 114.554 0.117 0.000 3.081 96 T HA 0.253 4.590 4.350 -0.021 0.000 0.255 96 T C 0.416 175.173 174.700 0.094 0.000 1.113 96 T CA 0.978 63.139 62.100 0.103 0.000 1.082 96 T CB 0.015 68.982 68.868 0.165 0.000 0.939 96 T HN 0.697 nan 8.240 nan 0.000 0.506 97 E N 2.079 122.357 120.200 0.130 0.000 2.266 97 E HA 0.257 4.594 4.350 -0.021 0.000 0.277 97 E C -1.925 174.746 176.600 0.119 0.000 1.018 97 E CA -2.695 53.764 56.400 0.098 0.000 0.840 97 E CB 1.709 31.455 29.700 0.077 0.000 1.082 97 E HN 0.046 nan 8.360 nan 0.000 0.395 98 P HA -0.132 nan 4.420 nan 0.000 0.220 98 P C -0.035 177.149 177.300 -0.194 0.000 1.148 98 P CA 1.188 64.266 63.100 -0.037 0.000 0.803 98 P CB 0.303 31.968 31.700 -0.060 0.000 0.782 99 D N -1.681 118.642 120.400 -0.128 0.000 2.440 99 D HA 0.127 4.754 4.640 -0.021 0.000 0.216 99 D C 0.305 176.535 176.300 -0.116 0.000 1.150 99 D CA 0.246 54.151 54.000 -0.158 0.000 0.832 99 D CB 0.537 41.286 40.800 -0.086 0.000 0.992 99 D HN 0.171 nan 8.370 nan 0.000 0.502 100 K N 1.124 121.490 120.400 -0.058 0.000 2.463 100 K HA 0.267 4.575 4.320 -0.021 0.000 0.255 100 K C -0.570 176.125 176.600 0.158 0.000 0.942 100 K CA -0.614 55.698 56.287 0.041 0.000 0.814 100 K CB 2.579 35.127 32.500 0.080 0.000 1.122 100 K HN -0.180 nan 8.250 nan 0.000 0.425 101 E N 1.740 122.024 120.200 0.140 0.000 2.283 101 E HA 0.571 4.908 4.350 -0.021 0.000 0.267 101 E C -1.572 175.157 176.600 0.215 0.000 1.045 101 E CA -0.544 56.000 56.400 0.240 0.000 0.884 101 E CB 1.518 31.332 29.700 0.190 0.000 1.106 101 E HN 0.564 nan 8.360 nan 0.000 0.408 102 A N 3.978 126.915 122.820 0.195 0.000 2.547 102 A HA 0.344 4.651 4.320 -0.021 0.000 0.279 102 A C -1.093 176.590 177.584 0.164 0.000 1.088 102 A CA -0.573 51.581 52.037 0.195 0.000 0.796 102 A CB -0.013 19.087 19.000 0.166 0.000 1.308 102 A HN 0.716 nan 8.150 nan 0.000 0.415 103 Y N 1.716 122.133 120.300 0.195 0.000 2.231 103 Y HA 0.065 4.604 4.550 -0.018 0.000 0.294 103 Y C 1.970 177.958 175.900 0.147 0.000 1.120 103 Y CA 2.021 60.229 58.100 0.179 0.000 1.141 103 Y CB 0.288 38.862 38.460 0.191 0.000 1.022 103 Y HN 0.607 nan 8.280 nan 0.000 0.523 104 S N 0.063 115.966 115.700 0.338 0.000 2.584 104 S HA 0.249 4.706 4.470 -0.021 0.000 0.273 104 S C 1.478 176.206 174.600 0.214 0.000 1.311 104 S CA -0.112 58.256 58.200 0.279 0.000 1.034 104 S CB 1.195 64.583 63.200 0.314 0.000 0.939 104 S HN 0.475 nan 8.310 nan 0.000 0.513 105 G N 2.557 111.444 108.800 0.144 0.000 2.559 105 G HA2 -0.045 3.902 3.960 -0.021 0.000 0.216 105 G HA3 -0.045 3.902 3.960 -0.021 0.000 0.216 105 G C 0.670 175.495 174.900 -0.125 0.000 1.126 105 G CA 0.342 45.425 45.100 -0.030 0.000 0.778 105 G HN 0.726 nan 8.290 nan 0.000 0.543 106 F N 0.578 120.591 119.950 0.105 0.000 2.569 106 F HA 0.222 4.737 4.527 -0.020 0.000 0.295 106 F C 1.303 177.180 175.800 0.129 0.000 1.115 106 F CA -0.058 58.016 58.000 0.124 0.000 1.450 106 F CB 0.280 39.405 39.000 0.210 0.000 1.107 106 F HN 0.078 nan 8.300 nan 0.000 0.563 107 E N 0.662 121.040 120.200 0.295 0.000 2.220 107 E HA 0.277 4.614 4.350 -0.021 0.000 0.272 107 E C 1.105 177.805 176.600 0.166 0.000 1.099 107 E CA 0.517 57.054 56.400 0.227 0.000 0.907 107 E CB 0.185 30.017 29.700 0.220 0.000 1.022 107 E HN 0.416 nan 8.360 nan 0.000 0.428 108 G N 3.280 112.169 108.800 0.148 0.000 2.148 108 G HA2 -0.306 3.641 3.960 -0.021 0.000 0.254 108 G HA3 -0.306 3.641 3.960 -0.021 0.000 0.254 108 G C 0.448 175.401 174.900 0.088 0.000 0.981 108 G CA 0.682 45.849 45.100 0.112 0.000 0.670 108 G HN 0.644 nan 8.290 nan 0.000 0.528 109 T N -3.649 110.957 114.554 0.086 0.000 2.883 109 T HA 0.635 4.972 4.350 -0.021 0.000 0.284 109 T C 0.056 174.777 174.700 0.034 0.000 1.041 109 T CA 0.053 62.176 62.100 0.039 0.000 1.007 109 T CB 1.991 70.853 68.868 -0.010 0.000 1.220 109 T HN -0.145 nan 8.240 nan 0.000 0.552 110 D N 0.495 120.896 120.400 0.001 0.000 2.395 110 D HA 0.129 4.756 4.640 -0.021 0.000 0.226 110 D C 1.549 177.833 176.300 -0.027 0.000 1.146 110 D CA -0.183 53.819 54.000 0.003 0.000 0.830 110 D CB 0.344 41.143 40.800 -0.001 0.000 0.958 110 D HN 0.298 nan 8.370 nan 0.000 0.501 111 L N 1.613 122.785 121.223 -0.084 0.000 2.012 111 L HA -0.155 4.172 4.340 -0.021 0.000 0.210 111 L C 2.147 178.981 176.870 -0.060 0.000 1.073 111 L CA 1.729 56.445 54.840 -0.206 0.000 0.748 111 L CB -0.692 41.014 42.059 -0.588 0.000 0.891 111 L HN 0.040 nan 8.230 nan 0.000 0.431 112 A N -0.389 122.505 122.820 0.123 0.000 1.883 112 A HA -0.244 4.063 4.320 -0.021 0.000 0.217 112 A C 2.269 179.933 177.584 0.134 0.000 1.186 112 A CA 2.111 54.268 52.037 0.200 0.000 0.624 112 A CB -0.554 18.324 19.000 -0.203 0.000 0.822 112 A HN 0.551 nan 8.150 nan 0.000 0.444 113 K N -0.563 119.871 120.400 0.058 0.000 2.057 113 K HA -0.084 4.223 4.320 -0.021 0.000 0.207 113 K C 1.851 178.481 176.600 0.051 0.000 1.049 113 K CA 1.548 57.867 56.287 0.052 0.000 0.931 113 K CB -0.419 32.101 32.500 0.032 0.000 0.714 113 K HN 0.538 nan 8.250 nan 0.000 0.440 114 I N 1.348 121.932 120.570 0.023 0.000 2.252 114 I HA -0.261 3.896 4.170 -0.021 0.000 0.245 114 I C 2.290 178.420 176.117 0.022 0.000 1.102 114 I CA 1.019 62.322 61.300 0.006 0.000 1.385 114 I CB -0.216 37.764 38.000 -0.033 0.000 1.064 114 I HN 0.085 nan 8.210 nan 0.000 0.414 115 L N 0.087 121.328 121.223 0.030 0.000 2.017 115 L HA -0.224 4.103 4.340 -0.021 0.000 0.208 115 L C 2.763 179.724 176.870 0.152 0.000 1.073 115 L CA 1.560 56.421 54.840 0.035 0.000 0.745 115 L CB -0.583 41.414 42.059 -0.103 0.000 0.894 115 L HN 0.155 nan 8.230 nan 0.000 0.432 116 R N -0.235 120.399 120.500 0.223 0.000 2.096 116 R HA -0.107 4.220 4.340 -0.021 0.000 0.235 116 R C 2.302 178.669 176.300 0.110 0.000 1.127 116 R CA 1.171 57.387 56.100 0.193 0.000 0.968 116 R CB -0.650 29.742 30.300 0.154 0.000 0.861 116 R HN 0.438 nan 8.270 nan 0.000 0.440 117 G N 0.184 109.031 108.800 0.079 0.000 2.470 117 G HA2 -0.230 3.717 3.960 -0.021 0.000 0.220 117 G HA3 -0.230 3.717 3.960 -0.021 0.000 0.220 117 G C 0.870 175.798 174.900 0.046 0.000 1.121 117 G CA 0.668 45.798 45.100 0.051 0.000 0.766 117 G HN 0.338 nan 8.290 nan 0.000 0.553 118 N N -0.598 118.134 118.700 0.054 0.000 2.203 118 N HA 0.324 5.051 4.740 -0.021 0.000 0.207 118 N C 1.294 176.842 175.510 0.062 0.000 1.130 118 N CA 0.525 53.602 53.050 0.046 0.000 0.861 118 N CB 0.624 39.130 38.487 0.032 0.000 1.005 118 N HN 0.245 nan 8.380 nan 0.000 0.507 119 G N 0.270 109.119 108.800 0.083 0.000 2.160 119 G HA2 -0.258 3.689 3.960 -0.021 0.000 0.251 119 G HA3 -0.258 3.689 3.960 -0.021 0.000 0.251 119 G C -0.058 174.917 174.900 0.124 0.000 1.008 119 G CA -0.005 45.150 45.100 0.093 0.000 0.724 119 G HN 0.165 nan 8.290 nan 0.000 0.514 120 V N -0.277 119.731 119.914 0.157 0.000 2.614 120 V HA 0.344 4.451 4.120 -0.021 0.000 0.291 120 V C 1.338 177.625 176.094 0.322 0.000 1.049 120 V CA 1.109 63.521 62.300 0.187 0.000 1.038 120 V CB 1.526 33.410 31.823 0.101 0.000 0.980 120 V HN 0.459 nan 8.190 nan 0.000 0.481 121 K N 3.327 123.903 120.400 0.293 0.000 2.436 121 K HA 0.330 4.637 4.320 -0.021 0.000 0.198 121 K C 0.165 176.984 176.600 0.366 0.000 1.174 121 K CA 0.013 56.490 56.287 0.317 0.000 0.951 121 K CB 0.675 33.286 32.500 0.184 0.000 1.040 121 K HN 0.571 nan 8.250 nan 0.000 0.536 122 R N 1.071 121.751 120.500 0.301 0.000 2.673 122 R HA 0.434 4.761 4.340 -0.021 0.000 0.281 122 R C -1.065 175.370 176.300 0.226 0.000 0.991 122 R CA -0.924 55.347 56.100 0.286 0.000 0.896 122 R CB 2.400 32.882 30.300 0.305 0.000 1.201 122 R HN -0.123 nan 8.270 nan 0.000 0.457 123 V N -0.725 119.275 119.914 0.144 0.000 2.735 123 V HA 0.594 4.701 4.120 -0.021 0.000 0.310 123 V C -1.296 174.806 176.094 0.013 0.000 1.061 123 V CA -0.928 61.428 62.300 0.093 0.000 0.913 123 V CB 1.503 33.313 31.823 -0.021 0.000 1.005 123 V HN 0.681 nan 8.190 nan 0.000 0.428 124 Y N 4.281 124.651 120.300 0.116 0.000 2.328 124 Y HA 0.702 5.239 4.550 -0.022 0.000 0.337 124 Y C 0.268 176.112 175.900 -0.094 0.000 0.966 124 Y CA -0.631 57.508 58.100 0.065 0.000 1.136 124 Y CB 1.790 40.282 38.460 0.052 0.000 1.170 124 Y HN 0.579 nan 8.280 nan 0.000 0.470 125 I N 4.642 125.240 120.570 0.048 0.000 2.377 125 I HA 0.529 4.687 4.170 -0.021 0.000 0.293 125 I C -0.167 175.916 176.117 -0.055 0.000 0.987 125 I CA -0.667 60.624 61.300 -0.014 0.000 1.185 125 I CB 0.903 38.915 38.000 0.019 0.000 1.341 125 I HN 0.694 nan 8.210 nan 0.000 0.455 126 C N 3.049 122.299 119.300 -0.083 0.000 3.285 126 C HA 1.046 5.493 4.460 -0.021 0.000 0.320 126 C C 0.276 175.242 174.990 -0.041 0.000 1.411 126 C CA 0.095 59.067 59.018 -0.076 0.000 1.429 126 C CB 0.998 28.661 27.740 -0.129 0.000 1.812 126 C HN 1.190 nan 8.230 nan 0.000 0.454 127 G N -0.341 108.448 108.800 -0.019 0.000 2.342 127 G HA2 0.489 4.436 3.960 -0.021 0.000 0.220 127 G HA3 0.489 4.436 3.960 -0.021 0.000 0.220 127 G C -0.853 174.041 174.900 -0.010 0.000 1.243 127 G CA 0.498 45.595 45.100 -0.004 0.000 1.083 127 G HN 2.557 nan 8.290 nan 0.000 0.500 128 V N -2.821 117.074 119.914 -0.033 0.000 3.078 128 V HA 1.009 5.116 4.120 -0.021 0.000 0.311 128 V C 0.361 176.351 176.094 -0.173 0.000 1.138 128 V CA -0.030 62.221 62.300 -0.082 0.000 1.007 128 V CB 1.341 33.112 31.823 -0.086 0.000 1.045 128 V HN 2.703 nan 8.190 nan 0.000 0.432 129 A N 1.490 124.206 122.820 -0.174 0.000 2.306 129 A HA 0.627 4.934 4.320 -0.021 0.000 0.314 129 A C 1.115 178.722 177.584 0.037 0.000 1.164 129 A CA 0.267 52.275 52.037 -0.048 0.000 0.822 129 A CB 0.863 19.851 19.000 -0.019 0.000 1.130 129 A HN 1.140 nan 8.150 nan 0.000 0.496 130 T N 1.089 115.661 114.554 0.030 0.000 2.624 130 T HA -0.188 4.150 4.350 -0.021 0.000 0.268 130 T C 1.586 176.289 174.700 0.005 0.000 1.041 130 T CA 2.126 64.237 62.100 0.017 0.000 1.159 130 T CB -0.173 68.702 68.868 0.012 0.000 0.863 130 T HN 0.876 nan 8.240 nan 0.000 0.434 131 E N -0.139 120.055 120.200 -0.010 0.000 2.502 131 E HA -0.002 4.335 4.350 -0.021 0.000 0.194 131 E C 0.672 177.113 176.600 -0.265 0.000 1.062 131 E CA 0.570 56.883 56.400 -0.144 0.000 0.867 131 E CB -0.082 29.488 29.700 -0.217 0.000 0.888 131 E HN 0.576 nan 8.360 nan 0.000 0.510 132 Y N -0.065 120.230 120.300 -0.010 0.000 2.844 132 Y HA 0.141 4.679 4.550 -0.020 0.000 0.130 132 Y C 2.461 178.400 175.900 0.065 0.000 0.874 132 Y CA 0.208 58.327 58.100 0.032 0.000 1.804 132 Y CB -0.456 38.040 38.460 0.059 0.000 1.191 132 Y HN -0.027 nan 8.280 nan 0.000 0.336 133 C N -0.031 119.431 119.300 0.269 0.000 2.446 133 C HA -0.028 4.419 4.460 -0.021 0.000 0.279 133 C C 2.619 177.676 174.990 0.112 0.000 1.366 133 C CA 0.435 59.568 59.018 0.193 0.000 1.763 133 C CB -0.926 26.872 27.740 0.097 0.000 1.929 133 C HN 0.440 nan 8.230 nan 0.000 0.509 134 V N 1.289 121.243 119.914 0.067 0.000 2.270 134 V HA -0.220 3.888 4.120 -0.021 0.000 0.245 134 V C 2.755 178.880 176.094 0.052 0.000 1.043 134 V CA 2.168 64.495 62.300 0.046 0.000 1.014 134 V CB -0.711 31.124 31.823 0.021 0.000 0.645 134 V HN 0.531 nan 8.190 nan 0.000 0.447 135 R N 0.379 120.900 120.500 0.035 0.000 2.083 135 R HA -0.191 4.136 4.340 -0.021 0.000 0.237 135 R C 2.290 178.609 176.300 0.032 0.000 1.137 135 R CA 1.922 58.028 56.100 0.011 0.000 0.951 135 R CB -0.526 29.754 30.300 -0.033 0.000 0.851 135 R HN 0.462 nan 8.270 nan 0.000 0.434 136 A N 0.135 122.991 122.820 0.059 0.000 1.902 136 A HA -0.138 4.169 4.320 -0.021 0.000 0.217 136 A C 2.225 179.895 177.584 0.143 0.000 1.181 136 A CA 2.081 54.170 52.037 0.087 0.000 0.623 136 A CB -0.963 18.121 19.000 0.141 0.000 0.818 136 A HN 0.507 nan 8.150 nan 0.000 0.443 137 T N 0.216 114.881 114.554 0.184 0.000 2.746 137 T HA -0.007 4.330 4.350 -0.021 0.000 0.267 137 T C 2.197 177.048 174.700 0.251 0.000 1.039 137 T CA 1.554 63.828 62.100 0.291 0.000 1.142 137 T CB -0.409 68.586 68.868 0.212 0.000 0.866 137 T HN 0.598 nan 8.240 nan 0.000 0.444 138 A N 1.075 123.973 122.820 0.129 0.000 1.898 138 A HA 0.076 4.383 4.320 -0.021 0.000 0.216 138 A C 2.286 179.883 177.584 0.022 0.000 1.181 138 A CA 1.050 53.131 52.037 0.075 0.000 0.620 138 A CB -0.751 18.268 19.000 0.032 0.000 0.819 138 A HN 0.463 nan 8.150 nan 0.000 0.442 139 L N -0.694 120.531 121.223 0.004 0.000 2.141 139 L HA -0.150 4.177 4.340 -0.021 0.000 0.209 139 L C 1.901 178.714 176.870 -0.095 0.000 1.094 139 L CA 1.221 56.036 54.840 -0.043 0.000 0.763 139 L CB -0.493 41.543 42.059 -0.038 0.000 0.908 139 L HN 0.282 nan 8.230 nan 0.000 0.437 140 D N 0.060 120.402 120.400 -0.096 0.000 2.149 140 D HA -0.093 4.534 4.640 -0.021 0.000 0.201 140 D C 2.225 178.206 176.300 -0.532 0.000 0.972 140 D CA 1.261 55.091 54.000 -0.284 0.000 0.835 140 D CB 0.082 40.791 40.800 -0.152 0.000 0.966 140 D HN 0.249 nan 8.370 nan 0.000 0.476 141 A N 0.465 123.053 122.820 -0.387 0.000 1.933 141 A HA -0.135 4.172 4.320 -0.021 0.000 0.218 141 A C 2.095 179.713 177.584 0.056 0.000 1.175 141 A CA 0.824 52.782 52.037 -0.132 0.000 0.628 141 A CB -0.614 18.491 19.000 0.175 0.000 0.814 141 A HN 0.211 nan 8.150 nan 0.000 0.444 142 L N -0.123 121.074 121.223 -0.044 0.000 2.046 142 L HA -0.149 4.178 4.340 -0.021 0.000 0.208 142 L C 2.293 179.083 176.870 -0.134 0.000 1.077 142 L CA 2.076 56.876 54.840 -0.066 0.000 0.747 142 L CB -0.517 41.494 42.059 -0.081 0.000 0.896 142 L HN 0.344 nan 8.230 nan 0.000 0.432 143 K N -1.385 118.882 120.400 -0.221 0.000 2.044 143 K HA -0.197 4.110 4.320 -0.021 0.000 0.210 143 K C 1.854 178.248 176.600 -0.343 0.000 1.049 143 K CA 1.522 57.620 56.287 -0.316 0.000 0.927 143 K CB -0.285 31.934 32.500 -0.470 0.000 0.713 143 K HN 0.450 nan 8.250 nan 0.000 0.443 144 H N -1.048 117.896 119.070 -0.210 0.000 2.556 144 H HA 0.049 4.592 4.556 -0.022 0.000 0.268 144 H C 1.185 176.228 175.328 -0.475 0.000 0.996 144 H CA 1.099 56.986 56.048 -0.269 0.000 1.157 144 H CB 0.535 30.202 29.762 -0.158 0.000 1.355 144 H HN 0.560 nan 8.280 nan 0.000 0.597 145 G N 0.320 108.952 108.800 -0.281 0.000 2.157 145 G HA2 -0.242 3.705 3.960 -0.021 0.000 0.239 145 G HA3 -0.242 3.705 3.960 -0.021 0.000 0.239 145 G C -0.146 174.540 174.900 -0.357 0.000 0.982 145 G CA -0.299 44.614 45.100 -0.311 0.000 0.650 145 G HN 0.177 nan 8.290 nan 0.000 0.527 146 F N 1.190 121.148 119.950 0.012 0.000 2.389 146 F HA 0.524 5.038 4.527 -0.021 0.000 0.337 146 F C 1.020 176.810 175.800 -0.017 0.000 1.112 146 F CA -0.749 57.268 58.000 0.028 0.000 1.192 146 F CB 0.792 39.832 39.000 0.068 0.000 1.185 146 F HN 0.095 nan 8.300 nan 0.000 0.552 147 E N 1.604 121.911 120.200 0.179 0.000 2.324 147 E HA 0.332 4.669 4.350 -0.021 0.000 0.271 147 E C -1.315 175.261 176.600 -0.040 0.000 1.028 147 E CA -0.245 56.172 56.400 0.028 0.000 0.890 147 E CB 0.764 30.517 29.700 0.088 0.000 1.004 147 E HN 0.385 nan 8.360 nan 0.000 0.431 148 V N 5.645 125.407 119.914 -0.252 0.000 2.495 148 V HA 0.339 4.446 4.120 -0.021 0.000 0.298 148 V C -1.030 174.749 176.094 -0.525 0.000 1.031 148 V CA -0.724 61.441 62.300 -0.226 0.000 0.871 148 V CB 0.992 32.758 31.823 -0.095 0.000 0.988 148 V HN 0.568 nan 8.190 nan 0.000 0.432 149 Y N 3.739 123.887 120.300 -0.254 0.000 2.446 149 Y HA 0.612 5.149 4.550 -0.022 0.000 0.345 149 Y C -0.218 175.631 175.900 -0.085 0.000 0.984 149 Y CA -0.945 57.027 58.100 -0.214 0.000 1.058 149 Y CB 1.945 40.126 38.460 -0.466 0.000 1.220 149 Y HN 0.376 nan 8.280 nan 0.000 0.455 150 L N 4.998 126.291 121.223 0.116 0.000 2.313 150 L HA 0.479 4.806 4.340 -0.021 0.000 0.283 150 L C -1.138 175.790 176.870 0.098 0.000 1.013 150 L CA -0.706 54.179 54.840 0.074 0.000 0.816 150 L CB 1.210 43.290 42.059 0.035 0.000 1.236 150 L HN 0.717 nan 8.230 nan 0.000 0.419 151 L N 6.283 127.516 121.223 0.016 0.000 2.385 151 L HA 0.266 4.593 4.340 -0.021 0.000 0.285 151 L C 1.674 178.539 176.870 -0.008 0.000 1.125 151 L CA -0.127 54.667 54.840 -0.077 0.000 0.890 151 L CB 0.503 42.314 42.059 -0.413 0.000 1.251 151 L HN 0.741 nan 8.230 nan 0.000 0.445 152 R N 1.973 122.503 120.500 0.051 0.000 2.119 152 R HA -0.200 4.127 4.340 -0.021 0.000 0.246 152 R C 1.169 177.504 176.300 0.058 0.000 1.146 152 R CA 2.198 58.333 56.100 0.059 0.000 0.962 152 R CB 0.130 30.476 30.300 0.076 0.000 0.863 152 R HN 0.809 nan 8.270 nan 0.000 0.442 153 D N -1.621 118.828 120.400 0.083 0.000 2.342 153 D HA 0.060 4.688 4.640 -0.021 0.000 0.221 153 D C 0.024 176.387 176.300 0.105 0.000 1.101 153 D CA 0.366 54.418 54.000 0.087 0.000 0.837 153 D CB 0.920 41.772 40.800 0.086 0.000 0.938 153 D HN 0.253 nan 8.370 nan 0.000 0.508 154 A N 0.270 123.145 122.820 0.092 0.000 2.585 154 A HA 0.478 4.785 4.320 -0.021 0.000 0.281 154 A C -0.003 177.598 177.584 0.029 0.000 0.945 154 A CA -0.281 51.807 52.037 0.085 0.000 1.031 154 A CB 0.160 19.247 19.000 0.144 0.000 1.221 154 A HN 0.203 nan 8.150 nan 0.000 0.496 155 V N -2.882 117.047 119.914 0.025 0.000 2.914 155 V HA 0.926 5.033 4.120 -0.021 0.000 0.314 155 V C -0.845 175.261 176.094 0.020 0.000 1.084 155 V CA -1.059 61.250 62.300 0.015 0.000 0.963 155 V CB 1.873 33.702 31.823 0.010 0.000 1.025 155 V HN 0.299 nan 8.190 nan 0.000 0.432 156 K N 1.052 121.460 120.400 0.015 0.000 2.523 156 K HA 0.808 5.116 4.320 -0.021 0.000 0.257 156 K C -0.277 176.332 176.600 0.016 0.000 0.932 156 K CA 0.297 56.594 56.287 0.018 0.000 0.812 156 K CB 2.235 34.747 32.500 0.020 0.000 1.326 156 K HN 1.307 nan 8.250 nan 0.000 0.433 157 G N 1.721 110.537 108.800 0.027 0.000 3.108 157 G HA2 0.443 4.390 3.960 -0.021 0.000 0.268 157 G HA3 0.443 4.390 3.960 -0.021 0.000 0.268 157 G C -0.005 174.929 174.900 0.056 0.000 1.361 157 G CA -0.733 44.394 45.100 0.045 0.000 1.047 157 G HN 0.526 nan 8.290 nan 0.000 0.540 158 I N -0.768 119.860 120.570 0.096 0.000 2.729 158 I HA 0.226 4.383 4.170 -0.021 0.000 0.256 158 I C 0.646 176.815 176.117 0.087 0.000 1.115 158 I CA 0.695 62.052 61.300 0.095 0.000 1.446 158 I CB 0.181 38.263 38.000 0.137 0.000 1.176 158 I HN 0.120 nan 8.210 nan 0.000 0.446 159 K N 0.997 121.453 120.400 0.093 0.000 2.244 159 K HA 0.319 4.626 4.320 -0.021 0.000 0.260 159 K C -2.108 174.518 176.600 0.043 0.000 0.951 159 K CA -1.690 54.637 56.287 0.067 0.000 0.826 159 K CB 1.710 34.254 32.500 0.074 0.000 1.108 159 K HN -0.282 nan 8.250 nan 0.000 0.433 160 P HA -0.227 nan 4.420 nan 0.000 0.216 160 P C 0.610 177.920 177.300 0.017 0.000 1.153 160 P CA 1.340 64.454 63.100 0.024 0.000 0.858 160 P CB 0.312 32.026 31.700 0.023 0.000 0.789 161 E N -0.496 119.714 120.200 0.017 0.000 2.150 161 E HA -0.146 4.191 4.350 -0.021 0.000 0.193 161 E C 1.426 178.025 176.600 -0.002 0.000 0.985 161 E CA 1.083 57.487 56.400 0.008 0.000 0.814 161 E CB -0.780 28.926 29.700 0.010 0.000 0.752 161 E HN 0.353 nan 8.360 nan 0.000 0.466 162 D N 1.007 121.406 120.400 -0.001 0.000 2.162 162 D HA -0.066 4.561 4.640 -0.021 0.000 0.203 162 D C 1.828 178.109 176.300 -0.033 0.000 0.967 162 D CA 0.608 54.592 54.000 -0.027 0.000 0.840 162 D CB -0.111 40.667 40.800 -0.036 0.000 0.972 162 D HN 0.288 nan 8.370 nan 0.000 0.482 163 E N 0.987 121.182 120.200 -0.010 0.000 2.085 163 E HA -0.176 4.161 4.350 -0.021 0.000 0.194 163 E C 1.959 178.553 176.600 -0.010 0.000 0.994 163 E CA 0.804 57.200 56.400 -0.007 0.000 0.801 163 E CB -0.013 29.693 29.700 0.011 0.000 0.743 163 E HN 0.366 nan 8.360 nan 0.000 0.453 164 E N 0.535 120.731 120.200 -0.005 0.000 2.038 164 E HA -0.214 4.123 4.350 -0.021 0.000 0.195 164 E C 2.220 178.812 176.600 -0.013 0.000 1.000 164 E CA 1.024 57.421 56.400 -0.005 0.000 0.803 164 E CB -0.013 29.686 29.700 -0.001 0.000 0.750 164 E HN 0.014 nan 8.360 nan 0.000 0.448 165 R N 0.401 120.889 120.500 -0.021 0.000 2.081 165 R HA -0.083 4.244 4.340 -0.021 0.000 0.235 165 R C 2.078 178.356 176.300 -0.037 0.000 1.131 165 R CA 1.391 57.474 56.100 -0.029 0.000 0.960 165 R CB -0.771 29.507 30.300 -0.036 0.000 0.856 165 R HN 0.180 nan 8.270 nan 0.000 0.436 166 A N 0.330 123.123 122.820 -0.045 0.000 1.898 166 A HA -0.083 4.224 4.320 -0.021 0.000 0.216 166 A C 1.829 179.393 177.584 -0.034 0.000 1.181 166 A CA 0.986 52.992 52.037 -0.051 0.000 0.620 166 A CB -0.409 18.553 19.000 -0.065 0.000 0.819 166 A HN 0.111 nan 8.150 nan 0.000 0.442 167 L N 0.029 121.239 121.223 -0.022 0.000 2.017 167 L HA -0.174 4.154 4.340 -0.021 0.000 0.208 167 L C 2.435 179.297 176.870 -0.014 0.000 1.073 167 L CA 2.379 57.212 54.840 -0.012 0.000 0.745 167 L CB -1.464 40.594 42.059 -0.001 0.000 0.894 167 L HN 0.706 nan 8.230 nan 0.000 0.432 168 E N -0.231 119.959 120.200 -0.015 0.000 2.077 168 E HA -0.261 4.076 4.350 -0.021 0.000 0.193 168 E C 2.104 178.691 176.600 -0.022 0.000 0.989 168 E CA 1.439 57.830 56.400 -0.015 0.000 0.800 168 E CB 0.001 29.692 29.700 -0.014 0.000 0.746 168 E HN 0.538 nan 8.360 nan 0.000 0.452 169 E N 0.177 120.360 120.200 -0.029 0.000 2.017 169 E HA -0.242 4.095 4.350 -0.021 0.000 0.193 169 E C 2.191 178.769 176.600 -0.037 0.000 0.997 169 E CA 1.553 57.932 56.400 -0.035 0.000 0.804 169 E CB -0.154 29.521 29.700 -0.042 0.000 0.757 169 E HN 0.345 nan 8.360 nan 0.000 0.448 170 M N 0.651 120.229 119.600 -0.036 0.000 2.106 170 M HA -0.230 4.237 4.480 -0.021 0.000 0.259 170 M C 2.577 178.851 176.300 -0.043 0.000 1.068 170 M CA 1.852 57.128 55.300 -0.039 0.000 1.100 170 M CB -0.372 32.209 32.600 -0.032 0.000 1.351 170 M HN 0.067 nan 8.290 nan 0.000 0.404 171 K N 0.509 120.888 120.400 -0.034 0.000 2.009 171 K HA -0.194 4.113 4.320 -0.021 0.000 0.210 171 K C 2.128 178.705 176.600 -0.038 0.000 1.049 171 K CA 2.120 58.386 56.287 -0.034 0.000 0.929 171 K CB -0.209 32.279 32.500 -0.019 0.000 0.714 171 K HN 0.369 nan 8.250 nan 0.000 0.440 172 S N 0.712 116.393 115.700 -0.032 0.000 2.407 172 S HA -0.161 4.297 4.470 -0.021 0.000 0.235 172 S C 1.686 176.262 174.600 -0.040 0.000 1.036 172 S CA 1.002 59.182 58.200 -0.032 0.000 1.013 172 S CB -0.401 62.782 63.200 -0.029 0.000 0.820 172 S HN 0.323 nan 8.310 nan 0.000 0.476 173 R N 1.015 121.487 120.500 -0.046 0.000 2.310 173 R HA 0.232 4.559 4.340 -0.021 0.000 0.202 173 R C 1.594 177.855 176.300 -0.064 0.000 0.933 173 R CA 0.650 56.718 56.100 -0.053 0.000 1.054 173 R CB -0.402 29.865 30.300 -0.055 0.000 0.985 173 R HN 0.712 nan 8.270 nan 0.000 0.489 174 G N 1.232 109.992 108.800 -0.068 0.000 2.168 174 G HA2 -0.215 3.732 3.960 -0.021 0.000 0.197 174 G HA3 -0.215 3.732 3.960 -0.021 0.000 0.197 174 G C 0.078 174.904 174.900 -0.123 0.000 0.997 174 G CA -0.535 44.513 45.100 -0.086 0.000 0.658 174 G HN 0.215 nan 8.290 nan 0.000 0.513 175 I N 1.073 121.575 120.570 -0.113 0.000 2.441 175 I HA 0.386 4.543 4.170 -0.021 0.000 0.287 175 I C 0.274 176.303 176.117 -0.146 0.000 1.049 175 I CA -0.472 60.740 61.300 -0.148 0.000 1.381 175 I CB 1.109 39.052 38.000 -0.095 0.000 1.409 175 I HN -0.106 nan 8.210 nan 0.000 0.523 176 K N 6.957 127.210 120.400 -0.244 0.000 2.227 176 K HA 0.511 4.818 4.320 -0.021 0.000 0.280 176 K C -0.705 175.906 176.600 0.018 0.000 1.041 176 K CA -0.072 56.132 56.287 -0.137 0.000 0.905 176 K CB 0.784 33.136 32.500 -0.247 0.000 1.068 176 K HN 0.414 nan 8.250 nan 0.000 0.470 177 I N 4.301 124.909 120.570 0.063 0.000 2.304 177 I HA 0.248 4.406 4.170 -0.021 0.000 0.291 177 I C -0.120 176.100 176.117 0.171 0.000 1.018 177 I CA -0.837 60.527 61.300 0.106 0.000 1.260 177 I CB 0.679 38.718 38.000 0.065 0.000 1.390 177 I HN 0.319 nan 8.210 nan 0.000 0.475 178 V N 3.858 123.919 119.914 0.246 0.000 3.141 178 V HA 0.762 4.869 4.120 -0.021 0.000 0.312 178 V C -1.054 175.208 176.094 0.280 0.000 1.157 178 V CA -0.547 61.936 62.300 0.305 0.000 1.041 178 V CB 2.047 34.142 31.823 0.453 0.000 1.071 178 V HN 0.841 nan 8.190 nan 0.000 0.441 179 Q N 1.612 121.601 119.800 0.315 0.000 2.462 179 Q HA 0.810 5.137 4.340 -0.021 0.000 0.285 179 Q C -1.486 174.740 176.000 0.377 0.000 1.035 179 Q CA -0.751 55.196 55.803 0.241 0.000 0.799 179 Q CB 2.845 31.677 28.738 0.157 0.000 1.452 179 Q HN 1.311 nan 8.270 nan 0.000 0.404 180 F N 0.000 120.108 119.950 0.263 0.000 2.286 180 F HA 0.000 4.514 4.527 -0.021 0.000 0.279 180 F CA 0.000 58.085 58.000 0.142 0.000 1.383 180 F CB 0.000 39.066 39.000 0.109 0.000 1.145 180 F HN 0.000 nan 8.300 nan 0.000 0.574