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 3ich_1_A DATA FIRST_RESID 5 DATA SEQUENCE KKGPKVTVKV YFDLRIGDED VGRVIFGLFG KTVPKTVDNF VALATGEKGF DATA SEQUENCE GYKNSKFHRV IKDFMIQGGD FTRGDGTGGK SIYGERFPDE NFKLKHYGPG DATA SEQUENCE WVSMANAGKD TNGSQFFITT VKTAWLDGKH VVFGKVLEGM EVVRKVESTK DATA SEQUENCE TDSRDKPLKD VIIADCGKIE VEKPFAIAKE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.608 176.600 0.014 0.000 0.988 5 K CA 0.000 56.309 56.287 0.036 0.000 0.838 5 K CB 0.000 32.522 32.500 0.036 0.000 1.064 6 K N 0.430 120.823 120.400 -0.012 0.000 2.360 6 K HA 0.568 4.921 4.320 0.055 0.000 0.196 6 K C 1.466 178.032 176.600 -0.058 0.000 1.049 6 K CA 0.885 57.154 56.287 -0.030 0.000 1.049 6 K CB 0.442 32.920 32.500 -0.038 0.000 0.881 6 K HN 0.919 nan 8.250 nan 0.000 0.542 7 G N 1.617 110.372 108.800 -0.074 0.000 2.489 7 G HA2 0.444 4.437 3.960 0.055 0.000 0.271 7 G HA3 0.444 4.437 3.960 0.055 0.000 0.271 7 G C -2.291 172.535 174.900 -0.124 0.000 1.427 7 G CA -0.597 44.427 45.100 -0.127 0.000 1.057 7 G HN 0.291 nan 8.290 nan 0.000 0.532 8 P HA 0.223 nan 4.420 nan 0.000 0.272 8 P C -0.846 176.372 177.300 -0.137 0.000 1.230 8 P CA -0.133 62.809 63.100 -0.263 0.000 0.788 8 P CB 0.975 32.271 31.700 -0.674 0.000 0.949 9 K N 0.762 121.150 120.400 -0.021 0.000 2.201 9 K HA 0.327 4.681 4.320 0.055 0.000 0.278 9 K C -0.423 176.200 176.600 0.039 0.000 1.027 9 K CA -0.883 55.393 56.287 -0.019 0.000 0.909 9 K CB 0.972 33.463 32.500 -0.015 0.000 1.062 9 K HN 0.191 nan 8.250 nan 0.000 0.465 10 V N 3.462 123.213 119.914 -0.270 0.000 2.479 10 V HA -0.029 4.124 4.120 0.055 0.000 0.281 10 V C 1.338 177.233 176.094 -0.332 0.000 1.031 10 V CA 0.417 62.462 62.300 -0.425 0.000 1.038 10 V CB 0.712 31.939 31.823 -0.994 0.000 0.981 10 V HN 1.019 nan 8.190 nan 0.000 0.478 11 T N 1.647 116.117 114.554 -0.140 0.000 2.985 11 T HA 0.356 4.739 4.350 0.055 0.000 0.254 11 T C 0.136 174.825 174.700 -0.018 0.000 1.021 11 T CA 0.128 62.198 62.100 -0.050 0.000 0.957 11 T CB 0.773 69.640 68.868 -0.001 0.000 1.047 11 T HN 0.491 nan 8.240 nan 0.000 0.511 12 V N -0.097 119.795 119.914 -0.036 0.000 3.236 12 V HA 0.556 4.709 4.120 0.055 0.000 0.287 12 V C -2.188 173.909 176.094 0.006 0.000 1.491 12 V CA -1.100 61.206 62.300 0.010 0.000 1.037 12 V CB 2.469 34.304 31.823 0.020 0.000 1.160 12 V HN 0.328 nan 8.190 nan 0.000 0.453 13 K N 2.475 122.909 120.400 0.057 0.000 2.340 13 K HA 0.884 5.237 4.320 0.055 0.000 0.244 13 K C -1.689 174.983 176.600 0.120 0.000 0.973 13 K CA -0.791 55.544 56.287 0.080 0.000 0.828 13 K CB 2.502 35.062 32.500 0.100 0.000 1.226 13 K HN 0.463 nan 8.250 nan 0.000 0.437 14 V N 2.307 122.321 119.914 0.168 0.000 2.656 14 V HA 0.384 4.537 4.120 0.055 0.000 0.307 14 V C -1.407 174.788 176.094 0.168 0.000 1.051 14 V CA -0.879 61.513 62.300 0.154 0.000 0.893 14 V CB 1.390 33.340 31.823 0.211 0.000 0.999 14 V HN 0.724 nan 8.190 nan 0.000 0.426 15 Y N 2.699 123.064 120.300 0.109 0.000 2.409 15 Y HA 0.885 5.467 4.550 0.054 0.000 0.339 15 Y C -1.372 174.724 175.900 0.326 0.000 1.033 15 Y CA -1.649 56.498 58.100 0.079 0.000 1.094 15 Y CB 1.183 39.677 38.460 0.057 0.000 1.210 15 Y HN 0.356 nan 8.280 nan 0.000 0.456 16 F N 2.235 122.322 119.950 0.228 0.000 2.507 16 F HA 0.357 4.914 4.527 0.051 0.000 0.325 16 F C -0.588 175.343 175.800 0.219 0.000 1.116 16 F CA -1.878 56.256 58.000 0.223 0.000 0.930 16 F CB 1.761 40.943 39.000 0.303 0.000 1.146 16 F HN 0.578 nan 8.300 nan 0.000 0.447 17 D N 4.840 125.477 120.400 0.395 0.000 2.329 17 D HA 0.419 5.092 4.640 0.055 0.000 0.232 17 D C -0.237 176.176 176.300 0.189 0.000 1.088 17 D CA -0.016 54.130 54.000 0.243 0.000 0.835 17 D CB 1.926 42.845 40.800 0.199 0.000 1.078 17 D HN 0.310 nan 8.370 nan 0.000 0.495 18 L N 2.221 123.536 121.223 0.153 0.000 2.334 18 L HA 0.573 4.946 4.340 0.055 0.000 0.272 18 L C 0.488 177.403 176.870 0.075 0.000 1.020 18 L CA -0.845 54.068 54.840 0.122 0.000 0.812 18 L CB 1.704 43.825 42.059 0.103 0.000 1.264 18 L HN 0.074 nan 8.230 nan 0.000 0.439 19 R N 2.491 123.031 120.500 0.067 0.000 2.744 19 R HA 0.669 5.042 4.340 0.055 0.000 0.279 19 R C -1.268 175.056 176.300 0.041 0.000 0.977 19 R CA -0.764 55.364 56.100 0.048 0.000 0.906 19 R CB 2.628 32.958 30.300 0.050 0.000 1.197 19 R HN 0.492 nan 8.270 nan 0.000 0.463 20 I N 2.476 123.063 120.570 0.028 0.000 2.382 20 I HA 0.290 4.494 4.170 0.055 0.000 0.285 20 I C 0.975 177.108 176.117 0.027 0.000 1.007 20 I CA -0.075 61.240 61.300 0.024 0.000 1.142 20 I CB 1.436 39.442 38.000 0.009 0.000 1.289 20 I HN 0.965 nan 8.210 nan 0.000 0.453 21 G N 6.058 114.878 108.800 0.034 0.000 2.614 21 G HA2 -0.309 3.684 3.960 0.055 0.000 0.303 21 G HA3 -0.309 3.684 3.960 0.055 0.000 0.303 21 G C 0.227 175.144 174.900 0.029 0.000 1.270 21 G CA 0.290 45.409 45.100 0.031 0.000 0.988 21 G HN 0.629 nan 8.290 nan 0.000 0.551 22 D N 1.969 122.384 120.400 0.024 0.000 2.538 22 D HA 0.284 4.957 4.640 0.055 0.000 0.234 22 D C 0.625 176.937 176.300 0.020 0.000 1.191 22 D CA 0.550 54.564 54.000 0.023 0.000 0.828 22 D CB 0.269 41.081 40.800 0.020 0.000 0.981 22 D HN 0.517 nan 8.370 nan 0.000 0.490 23 E N 1.170 121.383 120.200 0.021 0.000 2.145 23 E HA 0.109 4.492 4.350 0.055 0.000 0.270 23 E C -0.924 175.689 176.600 0.021 0.000 0.906 23 E CA -0.760 55.651 56.400 0.018 0.000 0.761 23 E CB 1.036 30.744 29.700 0.015 0.000 1.116 23 E HN -0.113 nan 8.360 nan 0.000 0.408 24 D N 3.893 124.305 120.400 0.021 0.000 2.371 24 D HA 0.022 4.695 4.640 0.055 0.000 0.256 24 D C 0.907 177.218 176.300 0.019 0.000 1.193 24 D CA 0.178 54.192 54.000 0.024 0.000 0.881 24 D CB 1.739 42.552 40.800 0.022 0.000 1.143 24 D HN 0.352 nan 8.370 nan 0.000 0.473 25 V N 0.027 119.954 119.914 0.022 0.000 3.477 25 V HA 0.520 4.673 4.120 0.055 0.000 0.297 25 V C 0.806 176.908 176.094 0.014 0.000 1.433 25 V CA 0.544 62.852 62.300 0.013 0.000 1.052 25 V CB -0.116 31.710 31.823 0.004 0.000 0.895 25 V HN 0.746 nan 8.190 nan 0.000 0.438 26 G N 0.941 109.756 108.800 0.025 0.000 2.483 26 G HA2 -0.070 3.923 3.960 0.055 0.000 0.521 26 G HA3 -0.070 3.923 3.960 0.055 0.000 0.521 26 G C -0.590 174.336 174.900 0.043 0.000 1.278 26 G CA -0.279 44.835 45.100 0.022 0.000 0.965 26 G HN 0.766 nan 8.290 nan 0.000 0.504 27 R N -0.752 119.763 120.500 0.026 0.000 2.460 27 R HA 0.690 5.063 4.340 0.055 0.000 0.303 27 R C -0.537 175.750 176.300 -0.022 0.000 0.968 27 R CA -0.696 55.430 56.100 0.042 0.000 0.889 27 R CB 1.655 31.970 30.300 0.024 0.000 1.123 27 R HN 0.630 nan 8.270 nan 0.000 0.455 28 V N 6.177 126.063 119.914 -0.047 0.000 2.513 28 V HA 0.464 4.617 4.120 0.055 0.000 0.299 28 V C -0.012 175.814 176.094 -0.447 0.000 1.035 28 V CA -0.695 61.433 62.300 -0.286 0.000 0.889 28 V CB 1.708 33.296 31.823 -0.391 0.000 0.988 28 V HN 0.689 nan 8.190 nan 0.000 0.440 29 I N 4.473 124.742 120.570 -0.502 0.000 2.436 29 I HA 0.513 4.716 4.170 0.055 0.000 0.289 29 I C -1.035 174.737 176.117 -0.574 0.000 1.010 29 I CA -0.243 60.811 61.300 -0.411 0.000 1.098 29 I CB 1.672 39.588 38.000 -0.139 0.000 1.266 29 I HN 0.421 nan 8.210 nan 0.000 0.434 30 F N 3.044 122.900 119.950 -0.157 0.000 2.458 30 F HA 0.670 5.227 4.527 0.050 0.000 0.330 30 F C 0.909 176.577 175.800 -0.220 0.000 1.082 30 F CA -0.812 57.042 58.000 -0.243 0.000 0.995 30 F CB 1.546 40.352 39.000 -0.322 0.000 1.170 30 F HN 0.361 nan 8.300 nan 0.000 0.478 31 G N 3.133 111.846 108.800 -0.146 0.000 2.343 31 G HA2 0.618 4.612 3.960 0.055 0.000 0.319 31 G HA3 0.618 4.612 3.960 0.055 0.000 0.319 31 G C -1.291 173.240 174.900 -0.616 0.000 1.126 31 G CA -0.508 44.423 45.100 -0.281 0.000 0.889 31 G HN 0.331 nan 8.290 nan 0.000 0.457 32 L N 1.732 122.654 121.223 -0.502 0.000 2.334 32 L HA 0.512 4.886 4.340 0.055 0.000 0.273 32 L C -0.689 175.896 176.870 -0.475 0.000 1.013 32 L CA -1.098 53.402 54.840 -0.567 0.000 0.816 32 L CB 1.470 43.440 42.059 -0.149 0.000 1.278 32 L HN 0.430 nan 8.230 nan 0.000 0.431 33 F N 0.934 120.879 119.950 -0.007 0.000 2.441 33 F HA 0.343 4.902 4.527 0.053 0.000 0.337 33 F C 1.519 177.338 175.800 0.031 0.000 1.182 33 F CA -0.884 57.113 58.000 -0.005 0.000 1.279 33 F CB 0.103 39.119 39.000 0.028 0.000 1.614 33 F HN 0.636 nan 8.300 nan 0.000 0.574 34 G N 0.777 109.656 108.800 0.132 0.000 2.509 34 G HA2 -0.153 3.840 3.960 0.055 0.000 0.218 34 G HA3 -0.153 3.840 3.960 0.055 0.000 0.218 34 G C 1.864 176.816 174.900 0.086 0.000 1.124 34 G CA 0.399 45.554 45.100 0.092 0.000 0.776 34 G HN 0.186 nan 8.290 nan 0.000 0.547 35 K N 0.259 120.715 120.400 0.093 0.000 2.167 35 K HA 0.033 4.386 4.320 0.055 0.000 0.203 35 K C 2.498 179.141 176.600 0.073 0.000 1.052 35 K CA 0.984 57.311 56.287 0.067 0.000 0.956 35 K CB -0.434 32.097 32.500 0.052 0.000 0.735 35 K HN 0.223 nan 8.250 nan 0.000 0.451 36 T N 0.806 115.424 114.554 0.108 0.000 2.852 36 T HA -0.016 4.368 4.350 0.055 0.000 0.256 36 T C 1.066 175.827 174.700 0.101 0.000 1.038 36 T CA 0.949 63.108 62.100 0.099 0.000 1.141 36 T CB 0.203 69.140 68.868 0.115 0.000 0.869 36 T HN 0.068 nan 8.240 nan 0.000 0.439 37 V N -0.086 119.910 119.914 0.138 0.000 2.464 37 V HA 0.361 4.514 4.120 0.055 0.000 0.255 37 V C -2.286 173.869 176.094 0.102 0.000 0.946 37 V CA -1.779 60.593 62.300 0.119 0.000 0.988 37 V CB 0.971 32.892 31.823 0.164 0.000 1.210 37 V HN 0.043 nan 8.190 nan 0.000 0.523 38 P HA -0.117 nan 4.420 nan 0.000 0.216 38 P C 1.366 178.697 177.300 0.053 0.000 1.150 38 P CA 1.432 64.566 63.100 0.057 0.000 0.837 38 P CB 0.395 32.118 31.700 0.038 0.000 0.786 39 K N -0.382 120.043 120.400 0.042 0.000 2.057 39 K HA -0.029 4.324 4.320 0.055 0.000 0.206 39 K C 2.183 178.848 176.600 0.109 0.000 1.050 39 K CA 1.432 57.744 56.287 0.041 0.000 0.935 39 K CB -1.591 30.855 32.500 -0.090 0.000 0.715 39 K HN 0.186 nan 8.250 nan 0.000 0.439 40 T N 1.541 116.163 114.554 0.114 0.000 2.812 40 T HA -0.055 4.329 4.350 0.055 0.000 0.264 40 T C 2.172 176.791 174.700 -0.135 0.000 1.042 40 T CA 0.984 63.128 62.100 0.073 0.000 1.140 40 T CB -0.205 68.685 68.868 0.037 0.000 0.870 40 T HN -0.114 nan 8.240 nan 0.000 0.445 41 V N 2.217 122.110 119.914 -0.034 0.000 2.295 41 V HA -0.186 3.967 4.120 0.055 0.000 0.246 41 V C 2.368 178.480 176.094 0.030 0.000 1.049 41 V CA 1.810 64.125 62.300 0.024 0.000 1.024 41 V CB -0.598 31.279 31.823 0.090 0.000 0.648 41 V HN 0.398 nan 8.190 nan 0.000 0.447 42 D N -0.092 120.317 120.400 0.014 0.000 2.149 42 D HA -0.174 4.499 4.640 0.055 0.000 0.198 42 D C 2.028 178.256 176.300 -0.120 0.000 0.990 42 D CA 1.587 55.570 54.000 -0.027 0.000 0.839 42 D CB -0.465 40.338 40.800 0.005 0.000 0.948 42 D HN 0.486 nan 8.370 nan 0.000 0.460 43 N N -0.118 118.490 118.700 -0.153 0.000 2.058 43 N HA -0.191 4.582 4.740 0.055 0.000 0.191 43 N C 1.644 177.066 175.510 -0.146 0.000 1.037 43 N CA 0.962 53.845 53.050 -0.277 0.000 0.848 43 N CB -0.497 37.827 38.487 -0.272 0.000 1.021 43 N HN 0.100 nan 8.380 nan 0.000 0.422 44 F N 0.567 120.401 119.950 -0.193 0.000 2.095 44 F HA -0.130 4.430 4.527 0.054 0.000 0.298 44 F C 2.096 177.860 175.800 -0.061 0.000 1.104 44 F CA 1.232 59.188 58.000 -0.073 0.000 1.232 44 F CB -0.497 38.434 39.000 -0.116 0.000 0.987 44 F HN -0.063 nan 8.300 nan 0.000 0.475 45 V N 0.481 120.396 119.914 0.002 0.000 2.295 45 V HA -0.311 3.842 4.120 0.055 0.000 0.246 45 V C 2.733 178.684 176.094 -0.237 0.000 1.049 45 V CA 1.861 64.102 62.300 -0.099 0.000 1.024 45 V CB -1.589 30.229 31.823 -0.009 0.000 0.648 45 V HN 0.486 nan 8.190 nan 0.000 0.447 46 A N -0.395 122.265 122.820 -0.268 0.000 1.933 46 A HA -0.119 4.235 4.320 0.055 0.000 0.218 46 A C 2.193 179.474 177.584 -0.505 0.000 1.175 46 A CA 1.599 53.423 52.037 -0.354 0.000 0.628 46 A CB -0.497 18.282 19.000 -0.367 0.000 0.814 46 A HN 0.521 nan 8.150 nan 0.000 0.444 47 L N -0.983 119.876 121.223 -0.606 0.000 2.141 47 L HA -0.141 4.233 4.340 0.055 0.000 0.209 47 L C 3.016 179.394 176.870 -0.819 0.000 1.094 47 L CA 0.891 55.181 54.840 -0.916 0.000 0.763 47 L CB -0.458 40.825 42.059 -1.294 0.000 0.908 47 L HN 0.429 nan 8.230 nan 0.000 0.437 48 A N 0.143 122.641 122.820 -0.536 0.000 1.929 48 A HA -0.175 4.179 4.320 0.055 0.000 0.216 48 A C 2.424 179.842 177.584 -0.277 0.000 1.176 48 A CA 1.988 53.870 52.037 -0.258 0.000 0.628 48 A CB -0.819 18.048 19.000 -0.222 0.000 0.816 48 A HN 0.487 nan 8.150 nan 0.000 0.444 49 T N -4.088 110.290 114.554 -0.293 0.000 3.023 49 T HA 0.322 4.705 4.350 0.055 0.000 0.266 49 T C 1.537 176.082 174.700 -0.257 0.000 1.093 49 T CA 1.224 63.182 62.100 -0.236 0.000 1.129 49 T CB -0.357 68.395 68.868 -0.194 0.000 0.899 49 T HN 1.707 nan 8.240 nan 0.000 0.491 50 G N 2.386 110.968 108.800 -0.364 0.000 2.153 50 G HA2 -0.347 3.647 3.960 0.055 0.000 0.252 50 G HA3 -0.347 3.647 3.960 0.055 0.000 0.252 50 G C 0.604 175.279 174.900 -0.376 0.000 0.994 50 G CA 0.602 45.460 45.100 -0.403 0.000 0.698 50 G HN 0.821 nan 8.290 nan 0.000 0.521 51 E N -0.361 119.628 120.200 -0.351 0.000 2.409 51 E HA -0.019 4.364 4.350 0.055 0.000 0.198 51 E C 1.636 178.055 176.600 -0.303 0.000 1.024 51 E CA 0.813 57.050 56.400 -0.271 0.000 0.861 51 E CB -0.060 29.509 29.700 -0.217 0.000 0.788 51 E HN 0.323 nan 8.360 nan 0.000 0.521 52 K N 0.088 120.199 120.400 -0.482 0.000 2.374 52 K HA 0.137 4.490 4.320 0.055 0.000 0.196 52 K C 1.056 177.440 176.600 -0.360 0.000 1.023 52 K CA 0.623 56.626 56.287 -0.474 0.000 1.103 52 K CB 1.088 33.162 32.500 -0.711 0.000 0.848 52 K HN 0.349 nan 8.250 nan 0.000 0.528 53 G N 1.682 110.279 108.800 -0.338 0.000 2.144 53 G HA2 -0.221 3.772 3.960 0.055 0.000 0.218 53 G HA3 -0.221 3.772 3.960 0.055 0.000 0.218 53 G C -0.092 174.829 174.900 0.035 0.000 0.988 53 G CA 0.145 45.193 45.100 -0.088 0.000 0.659 53 G HN 0.314 nan 8.290 nan 0.000 0.522 54 F N -2.897 116.913 119.950 -0.233 0.000 2.741 54 F HA 0.817 5.377 4.527 0.054 0.000 0.311 54 F C 0.404 175.820 175.800 -0.639 0.000 1.149 54 F CA -0.571 57.223 58.000 -0.344 0.000 0.930 54 F CB 0.804 39.680 39.000 -0.206 0.000 1.312 54 F HN 1.377 nan 8.300 nan 0.000 0.450 55 G N 0.086 108.336 108.800 -0.917 0.000 2.356 55 G HA2 0.110 4.104 3.960 0.055 0.000 0.266 55 G HA3 0.110 4.104 3.960 0.055 0.000 0.266 55 G C -1.199 173.169 174.900 -0.886 0.000 1.312 55 G CA -0.292 44.051 45.100 -1.261 0.000 0.922 55 G HN 0.717 nan 8.290 nan 0.000 0.480 56 Y N 0.887 120.901 120.300 -0.478 0.000 2.457 56 Y HA 0.251 4.838 4.550 0.060 0.000 0.292 56 Y C 1.965 177.721 175.900 -0.239 0.000 1.125 56 Y CA 0.784 58.711 58.100 -0.288 0.000 1.254 56 Y CB -0.093 38.169 38.460 -0.330 0.000 1.012 56 Y HN 0.401 nan 8.280 nan 0.000 0.555 57 K N 1.709 122.053 120.400 -0.094 0.000 2.484 57 K HA -0.108 4.246 4.320 0.055 0.000 0.280 57 K C 0.424 177.010 176.600 -0.024 0.000 1.013 57 K CA 0.670 56.917 56.287 -0.066 0.000 1.029 57 K CB 0.043 32.498 32.500 -0.075 0.000 0.902 57 K HN 0.332 nan 8.250 nan 0.000 0.481 58 N N 0.331 119.033 118.700 0.002 0.000 2.965 58 N HA -0.196 4.578 4.740 0.055 0.000 0.232 58 N C -0.431 175.112 175.510 0.055 0.000 0.913 58 N CA 1.449 54.517 53.050 0.030 0.000 0.981 58 N CB -1.452 37.052 38.487 0.028 0.000 1.077 58 N HN 0.720 nan 8.380 nan 0.000 0.589 59 S N 0.601 116.339 115.700 0.063 0.000 2.669 59 S HA 0.557 5.060 4.470 0.055 0.000 0.270 59 S C 0.249 174.890 174.600 0.069 0.000 1.225 59 S CA -0.470 57.788 58.200 0.095 0.000 0.991 59 S CB 2.343 65.652 63.200 0.180 0.000 0.987 59 S HN 0.356 nan 8.310 nan 0.000 0.552 60 K N -0.162 120.282 120.400 0.073 0.000 2.328 60 K HA 0.547 4.900 4.320 0.055 0.000 0.246 60 K C -1.608 175.044 176.600 0.087 0.000 0.955 60 K CA -0.851 55.510 56.287 0.124 0.000 0.817 60 K CB 0.797 33.374 32.500 0.129 0.000 1.208 60 K HN 0.457 nan 8.250 nan 0.000 0.432 61 F N 3.430 123.397 119.950 0.029 0.000 2.472 61 F HA 0.091 4.654 4.527 0.059 0.000 0.364 61 F C 1.634 177.434 175.800 -0.000 0.000 1.090 61 F CA -0.087 57.903 58.000 -0.016 0.000 1.188 61 F CB 0.616 39.607 39.000 -0.014 0.000 1.105 61 F HN 0.716 nan 8.300 nan 0.000 0.536 62 H N 2.260 121.368 119.070 0.064 0.000 2.622 62 H HA 0.310 4.903 4.556 0.063 0.000 0.269 62 H C 0.161 175.527 175.328 0.063 0.000 0.977 62 H CA -0.125 55.951 56.048 0.046 0.000 1.179 62 H CB 0.494 30.250 29.762 -0.009 0.000 1.458 62 H HN 0.555 nan 8.280 nan 0.000 0.531 63 R N 0.831 121.132 120.500 -0.330 0.000 2.522 63 R HA 0.489 4.863 4.340 0.055 0.000 0.283 63 R C -2.189 174.072 176.300 -0.065 0.000 1.074 63 R CA -0.540 55.459 56.100 -0.168 0.000 0.925 63 R CB 2.471 32.638 30.300 -0.223 0.000 1.205 63 R HN 0.026 nan 8.270 nan 0.000 0.436 64 V N 6.266 126.178 119.914 -0.003 0.000 2.525 64 V HA 0.511 4.664 4.120 0.055 0.000 0.299 64 V C -0.728 175.384 176.094 0.030 0.000 1.034 64 V CA -0.734 61.572 62.300 0.010 0.000 0.863 64 V CB 1.981 33.814 31.823 0.017 0.000 0.999 64 V HN 0.617 nan 8.190 nan 0.000 0.423 65 I N 4.240 124.829 120.570 0.030 0.000 2.448 65 I HA 0.371 4.574 4.170 0.055 0.000 0.281 65 I C 0.106 176.296 176.117 0.123 0.000 1.027 65 I CA -1.004 60.361 61.300 0.108 0.000 1.111 65 I CB 1.627 39.773 38.000 0.242 0.000 1.236 65 I HN 0.582 nan 8.210 nan 0.000 0.452 66 K N 5.902 126.360 120.400 0.097 0.000 2.524 66 K HA -0.031 4.322 4.320 0.055 0.000 0.279 66 K C 0.343 177.021 176.600 0.130 0.000 0.993 66 K CA 0.946 57.287 56.287 0.091 0.000 1.030 66 K CB 0.239 32.777 32.500 0.062 0.000 0.891 66 K HN 0.546 nan 8.250 nan 0.000 0.488 67 D N 2.121 122.600 120.400 0.132 0.000 3.041 67 D HA -0.237 4.437 4.640 0.055 0.000 0.220 67 D C -0.241 176.226 176.300 0.278 0.000 1.157 67 D CA 1.246 55.340 54.000 0.158 0.000 0.876 67 D CB -1.113 39.751 40.800 0.106 0.000 1.107 67 D HN 0.454 nan 8.370 nan 0.000 0.422 68 F N -0.196 119.804 119.950 0.084 0.000 1.835 68 F HA 0.433 4.972 4.527 0.021 0.000 0.231 68 F C -0.413 175.417 175.800 0.050 0.000 1.216 68 F CA 1.067 59.132 58.000 0.109 0.000 1.310 68 F CB 0.077 39.138 39.000 0.103 0.000 1.827 68 F HN -0.041 nan 8.300 nan 0.000 0.352 69 M N 1.469 120.938 119.600 -0.218 0.000 2.895 69 M HA 0.486 4.999 4.480 0.055 0.000 0.271 69 M C -1.811 174.401 176.300 -0.146 0.000 1.174 69 M CA -0.930 54.187 55.300 -0.306 0.000 0.816 69 M CB 1.862 34.020 32.600 -0.737 0.000 1.647 69 M HN 0.233 nan 8.290 nan 0.000 0.506 70 I N -1.056 119.518 120.570 0.006 0.000 2.569 70 I HA 0.830 5.034 4.170 0.055 0.000 0.296 70 I C -1.334 174.922 176.117 0.231 0.000 1.028 70 I CA -0.590 60.772 61.300 0.103 0.000 1.082 70 I CB 2.128 40.176 38.000 0.080 0.000 1.264 70 I HN 0.955 nan 8.210 nan 0.000 0.429 71 Q N 3.907 123.800 119.800 0.155 0.000 2.321 71 Q HA 0.737 5.111 4.340 0.055 0.000 0.270 71 Q C -1.052 174.683 176.000 -0.443 0.000 1.032 71 Q CA -0.617 55.106 55.803 -0.134 0.000 0.784 71 Q CB 2.335 30.950 28.738 -0.204 0.000 1.264 71 Q HN 1.090 nan 8.270 nan 0.000 0.448 72 G N 0.108 108.256 108.800 -1.086 0.000 3.086 72 G HA2 0.655 4.648 3.960 0.055 0.000 0.282 72 G HA3 0.655 4.648 3.960 0.055 0.000 0.282 72 G C 0.213 174.374 174.900 -1.231 0.000 1.343 72 G CA -0.246 44.023 45.100 -1.385 0.000 0.895 72 G HN 1.107 nan 8.290 nan 0.000 0.557 73 G N -0.799 107.585 108.800 -0.693 0.000 2.195 73 G HA2 -0.213 3.780 3.960 0.055 0.000 0.224 73 G HA3 -0.213 3.780 3.960 0.055 0.000 0.224 73 G C 0.204 175.208 174.900 0.174 0.000 0.990 73 G CA 0.601 45.676 45.100 -0.041 0.000 0.639 73 G HN 0.916 nan 8.290 nan 0.000 0.514 74 D N 1.136 121.521 120.400 -0.024 0.000 2.508 74 D HA 0.407 5.080 4.640 0.055 0.000 0.224 74 D C 1.478 177.738 176.300 -0.066 0.000 1.171 74 D CA -0.793 53.125 54.000 -0.135 0.000 1.006 74 D CB -0.812 39.828 40.800 -0.265 0.000 1.073 74 D HN 0.388 nan 8.370 nan 0.000 0.513 75 F N 0.769 120.749 119.950 0.049 0.000 2.797 75 F HA 0.140 4.699 4.527 0.054 0.000 0.302 75 F C 1.759 177.566 175.800 0.011 0.000 1.130 75 F CA 0.353 58.382 58.000 0.048 0.000 1.387 75 F CB -0.498 38.562 39.000 0.101 0.000 1.107 75 F HN 0.153 nan 8.300 nan 0.000 0.577 76 T N -3.138 111.219 114.554 -0.328 0.000 3.034 76 T HA 0.246 4.629 4.350 0.055 0.000 0.248 76 T C 1.745 176.373 174.700 -0.121 0.000 1.040 76 T CA 0.071 62.050 62.100 -0.201 0.000 1.107 76 T CB 0.101 68.779 68.868 -0.318 0.000 0.932 76 T HN 0.184 nan 8.240 nan 0.000 0.474 77 R N 0.212 120.624 120.500 -0.146 0.000 2.513 77 R HA 0.395 4.768 4.340 0.055 0.000 0.245 77 R C 1.700 177.942 176.300 -0.097 0.000 0.908 77 R CA 0.614 56.647 56.100 -0.111 0.000 1.023 77 R CB 0.001 30.222 30.300 -0.131 0.000 1.338 77 R HN 0.542 nan 8.270 nan 0.000 0.575 78 G N 3.051 111.785 108.800 -0.110 0.000 2.225 78 G HA2 -0.298 3.695 3.960 0.055 0.000 0.267 78 G HA3 -0.298 3.695 3.960 0.055 0.000 0.267 78 G C 0.024 174.861 174.900 -0.105 0.000 1.024 78 G CA 1.163 46.222 45.100 -0.068 0.000 0.784 78 G HN 0.492 nan 8.290 nan 0.000 0.507 79 D N -3.070 117.168 120.400 -0.270 0.000 2.497 79 D HA 0.391 5.064 4.640 0.055 0.000 0.256 79 D C 1.578 177.550 176.300 -0.547 0.000 1.273 79 D CA 1.017 54.853 54.000 -0.272 0.000 0.812 79 D CB -0.425 40.309 40.800 -0.110 0.000 1.190 79 D HN 1.444 nan 8.370 nan 0.000 0.524 80 G N 0.402 108.655 108.800 -0.911 0.000 2.232 80 G HA2 -0.334 3.659 3.960 0.055 0.000 0.226 80 G HA3 -0.334 3.659 3.960 0.055 0.000 0.226 80 G C 1.251 175.987 174.900 -0.272 0.000 0.996 80 G CA 0.772 45.461 45.100 -0.684 0.000 0.626 80 G HN 0.693 nan 8.290 nan 0.000 0.509 81 T N -1.128 113.292 114.554 -0.224 0.000 3.081 81 T HA 0.523 4.906 4.350 0.055 0.000 0.255 81 T C 1.533 176.146 174.700 -0.145 0.000 1.113 81 T CA 1.468 63.486 62.100 -0.137 0.000 1.082 81 T CB 0.538 69.345 68.868 -0.101 0.000 0.939 81 T HN 1.370 nan 8.240 nan 0.000 0.506 82 G N -0.049 108.632 108.800 -0.198 0.000 3.039 82 G HA2 0.618 4.611 3.960 0.055 0.000 0.159 82 G HA3 0.618 4.611 3.960 0.055 0.000 0.159 82 G C 0.269 175.012 174.900 -0.261 0.000 1.284 82 G CA -0.427 44.542 45.100 -0.218 0.000 0.996 82 G HN 1.139 nan 8.290 nan 0.000 0.592 83 G N -1.053 107.497 108.800 -0.417 0.000 2.705 83 G HA2 0.391 4.384 3.960 0.055 0.000 0.686 83 G HA3 0.391 4.384 3.960 0.055 0.000 0.686 83 G C -0.563 174.114 174.900 -0.372 0.000 1.285 83 G CA 0.161 44.925 45.100 -0.560 0.000 0.800 83 G HN 1.335 nan 8.290 nan 0.000 0.611 84 K N -0.975 119.237 120.400 -0.313 0.000 2.551 84 K HA 0.808 5.161 4.320 0.055 0.000 0.269 84 K C 0.097 176.834 176.600 0.228 0.000 0.949 84 K CA -0.347 55.921 56.287 -0.030 0.000 0.849 84 K CB 1.728 34.151 32.500 -0.130 0.000 1.411 84 K HN 1.520 nan 8.250 nan 0.000 0.432 85 S N 0.675 116.510 115.700 0.224 0.000 2.707 85 S HA 0.295 4.798 4.470 0.055 0.000 0.276 85 S C 1.390 176.055 174.600 0.109 0.000 1.179 85 S CA -0.776 57.543 58.200 0.198 0.000 0.992 85 S CB 0.280 63.633 63.200 0.256 0.000 1.030 85 S HN 0.826 nan 8.310 nan 0.000 0.554 86 I N -2.081 118.358 120.570 -0.218 0.000 3.176 86 I HA 0.087 4.290 4.170 0.055 0.000 0.275 86 I C 0.344 176.248 176.117 -0.355 0.000 1.298 86 I CA 0.763 61.887 61.300 -0.293 0.000 1.445 86 I CB -0.535 37.117 38.000 -0.581 0.000 1.075 86 I HN 0.560 nan 8.210 nan 0.000 0.482 87 Y N 2.225 122.486 120.300 -0.066 0.000 2.507 87 Y HA 0.619 5.202 4.550 0.055 0.000 0.254 87 Y C 1.291 177.198 175.900 0.012 0.000 1.171 87 Y CA -0.306 57.747 58.100 -0.078 0.000 1.238 87 Y CB -0.103 38.226 38.460 -0.217 0.000 1.148 87 Y HN 0.374 nan 8.280 nan 0.000 0.525 88 G N -0.183 108.698 108.800 0.135 0.000 2.422 88 G HA2 -0.180 3.814 3.960 0.055 0.000 0.607 88 G HA3 -0.180 3.814 3.960 0.055 0.000 0.607 88 G C 0.428 175.391 174.900 0.104 0.000 1.270 88 G CA -0.361 44.796 45.100 0.096 0.000 0.992 88 G HN -0.042 nan 8.290 nan 0.000 0.499 89 E N 0.256 120.492 120.200 0.061 0.000 2.058 89 E HA -0.102 4.281 4.350 0.055 0.000 0.194 89 E C 1.211 177.875 176.600 0.106 0.000 0.997 89 E CA 1.361 57.786 56.400 0.041 0.000 0.801 89 E CB -0.040 29.663 29.700 0.005 0.000 0.746 89 E HN 0.419 nan 8.360 nan 0.000 0.450 90 R N -0.657 119.932 120.500 0.148 0.000 2.808 90 R HA 0.459 4.832 4.340 0.055 0.000 0.272 90 R C -0.452 176.028 176.300 0.301 0.000 0.995 90 R CA -0.771 55.437 56.100 0.179 0.000 0.917 90 R CB 1.416 31.754 30.300 0.063 0.000 1.217 90 R HN -0.009 nan 8.270 nan 0.000 0.471 91 F N -1.098 118.898 119.950 0.076 0.000 2.626 91 F HA 0.747 5.307 4.527 0.056 0.000 0.311 91 F C -2.915 172.893 175.800 0.013 0.000 1.088 91 F CA -2.953 55.076 58.000 0.048 0.000 0.949 91 F CB 1.217 40.268 39.000 0.085 0.000 1.322 91 F HN 0.208 nan 8.300 nan 0.000 0.461 92 P HA 0.132 nan 4.420 nan 0.000 0.274 92 P C -0.973 176.221 177.300 -0.176 0.000 1.246 92 P CA -0.178 62.874 63.100 -0.081 0.000 0.795 92 P CB 0.574 32.268 31.700 -0.009 0.000 1.006 93 D N 1.223 121.522 120.400 -0.169 0.000 2.434 93 D HA -0.055 4.618 4.640 0.055 0.000 0.252 93 D C 1.163 177.317 176.300 -0.243 0.000 1.185 93 D CA 0.415 54.264 54.000 -0.252 0.000 0.886 93 D CB 0.657 41.312 40.800 -0.241 0.000 1.148 93 D HN 0.526 nan 8.370 nan 0.000 0.483 94 E N 2.548 122.621 120.200 -0.212 0.000 2.015 94 E HA -0.195 4.189 4.350 0.055 0.000 0.191 94 E C 0.100 176.583 176.600 -0.195 0.000 0.991 94 E CA 0.968 57.293 56.400 -0.124 0.000 0.802 94 E CB 0.331 30.015 29.700 -0.025 0.000 0.759 94 E HN 0.655 nan 8.360 nan 0.000 0.447 95 N N -2.856 115.644 118.700 -0.333 0.000 3.227 95 N HA 0.108 4.882 4.740 0.055 0.000 0.241 95 N C -1.429 173.748 175.510 -0.555 0.000 1.480 95 N CA -0.662 52.183 53.050 -0.341 0.000 0.886 95 N CB 0.031 38.458 38.487 -0.099 0.000 1.406 95 N HN -0.058 nan 8.380 nan 0.000 0.514 96 F N -0.104 119.874 119.950 0.046 0.000 2.908 96 F HA 0.508 5.068 4.527 0.054 0.000 0.328 96 F C 1.378 177.195 175.800 0.029 0.000 1.211 96 F CA -0.658 57.366 58.000 0.041 0.000 1.291 96 F CB 0.534 39.554 39.000 0.033 0.000 0.962 96 F HN 0.454 nan 8.300 nan 0.000 0.505 97 K N 0.204 120.679 120.400 0.124 0.000 2.097 97 K HA 0.007 4.360 4.320 0.055 0.000 0.206 97 K C 0.518 177.176 176.600 0.096 0.000 1.049 97 K CA 0.998 57.343 56.287 0.098 0.000 0.933 97 K CB 0.178 32.718 32.500 0.067 0.000 0.717 97 K HN 0.278 nan 8.250 nan 0.000 0.442 98 L N 1.232 122.510 121.223 0.093 0.000 2.334 98 L HA 0.257 4.630 4.340 0.055 0.000 0.275 98 L C -0.034 176.734 176.870 -0.171 0.000 1.036 98 L CA -0.682 54.186 54.840 0.048 0.000 0.807 98 L CB 1.580 43.725 42.059 0.143 0.000 1.231 98 L HN -0.052 nan 8.230 nan 0.000 0.438 99 K N 0.040 120.043 120.400 -0.662 0.000 2.210 99 K HA 0.407 4.761 4.320 0.055 0.000 0.236 99 K C -0.917 174.974 176.600 -1.182 0.000 1.016 99 K CA -0.986 54.781 56.287 -0.866 0.000 0.913 99 K CB 0.943 32.901 32.500 -0.903 0.000 1.141 99 K HN 0.423 nan 8.250 nan 0.000 0.462 100 H N 1.431 120.082 119.070 -0.699 0.000 3.118 100 H HA 0.060 4.649 4.556 0.056 0.000 0.266 100 H C -0.123 174.785 175.328 -0.699 0.000 1.465 100 H CA 0.105 55.830 56.048 -0.538 0.000 1.460 100 H CB -0.354 29.210 29.762 -0.329 0.000 1.661 100 H HN 0.514 nan 8.280 nan 0.000 0.516 101 Y N 1.021 120.790 120.300 -0.885 0.000 2.457 101 Y HA 0.131 4.714 4.550 0.055 0.000 0.292 101 Y C 1.758 177.408 175.900 -0.417 0.000 1.125 101 Y CA 0.783 58.433 58.100 -0.750 0.000 1.254 101 Y CB 0.570 38.403 38.460 -1.046 0.000 1.012 101 Y HN 0.653 nan 8.280 nan 0.000 0.555 102 G N -1.988 106.696 108.800 -0.193 0.000 2.489 102 G HA2 0.380 4.374 3.960 0.055 0.000 0.305 102 G HA3 0.380 4.374 3.960 0.055 0.000 0.305 102 G C -3.168 171.907 174.900 0.293 0.000 1.311 102 G CA -1.338 43.831 45.100 0.115 0.000 0.813 102 G HN -0.397 nan 8.290 nan 0.000 0.480 103 P HA 0.347 nan 4.420 nan 0.000 0.269 103 P C 0.991 178.472 177.300 0.301 0.000 1.209 103 P CA 1.861 65.102 63.100 0.235 0.000 0.776 103 P CB 0.988 32.786 31.700 0.162 0.000 0.876 104 G N -0.299 108.636 108.800 0.225 0.000 2.179 104 G HA2 -0.225 3.768 3.960 0.055 0.000 0.260 104 G HA3 -0.225 3.768 3.960 0.055 0.000 0.260 104 G C -0.399 174.556 174.900 0.091 0.000 0.977 104 G CA -0.556 44.628 45.100 0.140 0.000 0.641 104 G HN 0.354 nan 8.290 nan 0.000 0.533 105 W N -0.062 121.278 121.300 0.067 0.000 2.218 105 W HA 0.554 5.242 4.660 0.048 0.000 0.326 105 W C 0.390 176.889 176.519 -0.033 0.000 1.276 105 W CA -0.326 57.035 57.345 0.027 0.000 1.210 105 W CB 1.095 30.578 29.460 0.039 0.000 1.143 105 W HN 0.131 nan 8.180 nan 0.000 0.563 106 V N 3.563 123.436 119.914 -0.068 0.000 2.448 106 V HA 0.616 4.769 4.120 0.055 0.000 0.295 106 V C -0.090 175.746 176.094 -0.431 0.000 1.025 106 V CA -0.852 61.257 62.300 -0.318 0.000 0.859 106 V CB 1.175 32.518 31.823 -0.801 0.000 0.988 106 V HN 0.564 nan 8.190 nan 0.000 0.431 107 S N 5.020 120.702 115.700 -0.030 0.000 2.661 107 S HA 0.746 5.249 4.470 0.055 0.000 0.285 107 S C -0.829 174.061 174.600 0.484 0.000 1.138 107 S CA -1.050 57.306 58.200 0.259 0.000 0.855 107 S CB 1.942 65.419 63.200 0.461 0.000 1.136 107 S HN 0.366 nan 8.310 nan 0.000 0.484 108 M N 2.172 122.103 119.600 0.552 0.000 2.188 108 M HA 0.448 4.961 4.480 0.055 0.000 0.354 108 M C 0.602 177.025 176.300 0.206 0.000 1.342 108 M CA -0.358 55.158 55.300 0.360 0.000 1.117 108 M CB 0.411 33.154 32.600 0.238 0.000 1.670 108 M HN 0.985 nan 8.290 nan 0.000 0.466 109 A N 5.473 128.165 122.820 -0.215 0.000 2.366 109 A HA 0.580 4.933 4.320 0.055 0.000 0.249 109 A C 0.315 177.913 177.584 0.023 0.000 1.084 109 A CA -0.360 51.428 52.037 -0.414 0.000 0.794 109 A CB 0.386 18.895 19.000 -0.818 0.000 1.034 109 A HN 1.024 nan 8.150 nan 0.000 0.491 110 N N -1.470 117.324 118.700 0.156 0.000 3.277 110 N HA 0.528 5.302 4.740 0.055 0.000 0.278 110 N C -0.688 174.888 175.510 0.110 0.000 1.544 110 N CA -0.224 52.880 53.050 0.090 0.000 0.869 110 N CB 1.462 39.969 38.487 0.035 0.000 1.584 110 N HN 0.670 nan 8.380 nan 0.000 0.564 111 A N -0.533 122.320 122.820 0.056 0.000 2.676 111 A HA 0.696 5.049 4.320 0.055 0.000 0.297 111 A C 0.711 178.319 177.584 0.040 0.000 1.132 111 A CA 0.311 52.383 52.037 0.058 0.000 0.972 111 A CB -0.843 18.177 19.000 0.034 0.000 1.197 111 A HN 1.410 nan 8.150 nan 0.000 0.524 112 G N -0.142 108.675 108.800 0.028 0.000 2.373 112 G HA2 -0.027 3.967 3.960 0.055 0.000 0.634 112 G HA3 -0.027 3.967 3.960 0.055 0.000 0.634 112 G C -0.356 174.539 174.900 -0.008 0.000 1.267 112 G CA -0.499 44.604 45.100 0.006 0.000 1.008 112 G HN 0.499 nan 8.290 nan 0.000 0.497 113 K N 0.705 121.106 120.400 0.002 0.000 2.484 113 K HA 0.256 4.609 4.320 0.055 0.000 0.280 113 K C 0.021 176.623 176.600 0.003 0.000 1.013 113 K CA 0.983 57.281 56.287 0.019 0.000 1.029 113 K CB -0.054 32.463 32.500 0.028 0.000 0.902 113 K HN 0.577 nan 8.250 nan 0.000 0.481 114 D N 2.139 122.534 120.400 -0.008 0.000 2.689 114 D HA -0.138 4.536 4.640 0.055 0.000 0.237 114 D C -0.156 176.102 176.300 -0.069 0.000 1.148 114 D CA 1.682 55.651 54.000 -0.051 0.000 0.656 114 D CB -1.316 39.473 40.800 -0.018 0.000 1.050 114 D HN 0.752 nan 8.370 nan 0.000 0.426 115 T N -3.129 111.372 114.554 -0.089 0.000 3.487 115 T HA 0.138 4.521 4.350 0.055 0.000 0.287 115 T C 0.252 174.881 174.700 -0.118 0.000 1.004 115 T CA -0.756 61.300 62.100 -0.073 0.000 0.977 115 T CB 0.256 69.108 68.868 -0.026 0.000 1.180 115 T HN -0.018 nan 8.240 nan 0.000 0.490 116 N N 1.139 119.664 118.700 -0.291 0.000 2.513 116 N HA 0.404 5.177 4.740 0.055 0.000 0.268 116 N C 0.761 176.179 175.510 -0.154 0.000 1.180 116 N CA 0.411 53.227 53.050 -0.392 0.000 0.948 116 N CB 1.716 39.569 38.487 -1.057 0.000 1.083 116 N HN 0.593 nan 8.380 nan 0.000 0.455 117 G N 0.308 109.149 108.800 0.067 0.000 2.543 117 G HA2 0.040 4.033 3.960 0.055 0.000 0.202 117 G HA3 0.040 4.033 3.960 0.055 0.000 0.202 117 G C 0.489 175.590 174.900 0.334 0.000 1.897 117 G CA -0.012 45.219 45.100 0.218 0.000 0.726 117 G HN 0.537 nan 8.290 nan 0.000 0.804 118 S N -0.670 115.193 115.700 0.273 0.000 2.733 118 S HA 0.321 4.825 4.470 0.055 0.000 0.247 118 S C 0.398 175.302 174.600 0.507 0.000 1.043 118 S CA -0.231 58.243 58.200 0.457 0.000 1.066 118 S CB 0.384 63.917 63.200 0.555 0.000 1.045 118 S HN 0.386 nan 8.310 nan 0.000 0.586 119 Q N 1.248 121.188 119.800 0.233 0.000 2.259 119 Q HA 0.623 4.996 4.340 0.055 0.000 0.249 119 Q C -1.016 175.016 176.000 0.054 0.000 0.914 119 Q CA -0.562 55.257 55.803 0.026 0.000 0.904 119 Q CB 0.988 29.677 28.738 -0.081 0.000 1.213 119 Q HN 0.626 nan 8.270 nan 0.000 0.428 120 F N -1.131 118.790 119.950 -0.049 0.000 2.599 120 F HA 0.663 5.222 4.527 0.053 0.000 0.311 120 F C -1.420 174.279 175.800 -0.169 0.000 1.076 120 F CA -1.539 56.430 58.000 -0.052 0.000 0.937 120 F CB 0.866 39.969 39.000 0.171 0.000 1.282 120 F HN 0.214 nan 8.300 nan 0.000 0.460 121 F N 2.596 122.680 119.950 0.223 0.000 2.420 121 F HA 0.591 5.156 4.527 0.062 0.000 0.342 121 F C -0.027 175.890 175.800 0.196 0.000 1.113 121 F CA -1.459 56.595 58.000 0.090 0.000 1.059 121 F CB 1.529 40.507 39.000 -0.036 0.000 1.128 121 F HN 0.341 nan 8.300 nan 0.000 0.475 122 I N 3.236 124.061 120.570 0.426 0.000 2.306 122 I HA 0.196 4.400 4.170 0.055 0.000 0.288 122 I C 0.243 176.478 176.117 0.196 0.000 1.036 122 I CA -0.613 60.875 61.300 0.314 0.000 1.221 122 I CB 0.883 39.130 38.000 0.410 0.000 1.385 122 I HN 0.620 nan 8.210 nan 0.000 0.472 123 T N 0.730 115.383 114.554 0.164 0.000 2.918 123 T HA 0.170 4.553 4.350 0.055 0.000 0.302 123 T C 0.994 175.768 174.700 0.122 0.000 1.045 123 T CA -0.227 61.931 62.100 0.097 0.000 1.114 123 T CB 1.266 70.201 68.868 0.111 0.000 0.965 123 T HN 0.730 nan 8.240 nan 0.000 0.540 124 T N -1.520 113.100 114.554 0.111 0.000 3.040 124 T HA 0.415 4.799 4.350 0.055 0.000 0.266 124 T C 0.563 175.344 174.700 0.134 0.000 1.005 124 T CA 0.162 62.331 62.100 0.116 0.000 0.906 124 T CB -0.420 68.505 68.868 0.095 0.000 1.082 124 T HN 1.049 nan 8.240 nan 0.000 0.531 125 V N -2.429 117.577 119.914 0.154 0.000 3.182 125 V HA 0.627 4.780 4.120 0.055 0.000 0.308 125 V C -0.738 175.421 176.094 0.108 0.000 1.240 125 V CA -1.868 60.522 62.300 0.149 0.000 1.063 125 V CB 1.896 33.835 31.823 0.195 0.000 1.076 125 V HN 0.169 nan 8.190 nan 0.000 0.446 126 K N 1.412 121.861 120.400 0.081 0.000 2.416 126 K HA 0.352 4.705 4.320 0.055 0.000 0.283 126 K C 0.150 176.650 176.600 -0.166 0.000 1.037 126 K CA 0.716 57.000 56.287 -0.004 0.000 0.995 126 K CB 0.581 33.091 32.500 0.016 0.000 0.938 126 K HN 1.128 nan 8.250 nan 0.000 0.475 127 T N 1.669 115.968 114.554 -0.425 0.000 3.427 127 T HA 0.341 4.724 4.350 0.055 0.000 0.306 127 T C 0.875 174.925 174.700 -1.083 0.000 1.733 127 T CA -0.454 60.897 62.100 -1.249 0.000 1.599 127 T CB 1.149 69.290 68.868 -1.211 0.000 0.964 127 T HN 0.502 nan 8.240 nan 0.000 0.701 128 A N 1.477 123.979 122.820 -0.531 0.000 2.019 128 A HA 0.010 4.364 4.320 0.055 0.000 0.219 128 A C 1.734 179.199 177.584 -0.199 0.000 1.164 128 A CA 1.160 53.046 52.037 -0.252 0.000 0.644 128 A CB -1.053 17.912 19.000 -0.059 0.000 0.805 128 A HN 1.065 nan 8.150 nan 0.000 0.449 129 W N -0.622 120.591 121.300 -0.144 0.000 2.611 129 W HA 0.101 4.782 4.660 0.034 0.000 0.251 129 W C 0.932 177.379 176.519 -0.120 0.000 1.265 129 W CA 0.620 57.886 57.345 -0.133 0.000 1.295 129 W CB -0.615 28.751 29.460 -0.157 0.000 1.129 129 W HN 0.153 nan 8.180 nan 0.000 0.630 130 L N 0.826 121.703 121.223 -0.577 0.000 2.509 130 L HA 0.077 4.451 4.340 0.055 0.000 0.222 130 L C 0.431 177.268 176.870 -0.056 0.000 1.123 130 L CA 0.025 54.649 54.840 -0.361 0.000 0.856 130 L CB -0.810 40.690 42.059 -0.932 0.000 0.985 130 L HN -0.227 nan 8.230 nan 0.000 0.456 131 D N 1.224 121.585 120.400 -0.065 0.000 2.493 131 D HA 0.197 4.870 4.640 0.055 0.000 0.240 131 D C 1.300 177.564 176.300 -0.059 0.000 1.142 131 D CA 1.392 55.433 54.000 0.069 0.000 0.872 131 D CB 1.009 41.799 40.800 -0.017 0.000 1.173 131 D HN 0.281 nan 8.370 nan 0.000 0.467 132 G N 2.250 110.952 108.800 -0.164 0.000 2.205 132 G HA2 -0.379 3.614 3.960 0.055 0.000 0.261 132 G HA3 -0.379 3.614 3.960 0.055 0.000 0.261 132 G C 1.078 175.314 174.900 -1.106 0.000 0.980 132 G CA 0.624 45.311 45.100 -0.689 0.000 0.632 132 G HN 0.532 nan 8.290 nan 0.000 0.533 133 K N -0.740 119.387 120.400 -0.456 0.000 2.436 133 K HA 0.201 4.555 4.320 0.055 0.000 0.198 133 K C 0.263 176.762 176.600 -0.167 0.000 1.174 133 K CA 0.051 56.144 56.287 -0.324 0.000 0.951 133 K CB 0.509 32.912 32.500 -0.161 0.000 1.040 133 K HN 0.505 nan 8.250 nan 0.000 0.536 134 H N 0.587 119.890 119.070 0.388 0.000 2.547 134 H HA 0.219 4.811 4.556 0.061 0.000 0.342 134 H C -0.851 174.816 175.328 0.565 0.000 1.048 134 H CA -0.770 55.579 56.048 0.502 0.000 1.204 134 H CB 2.064 32.140 29.762 0.525 0.000 1.493 134 H HN -0.230 nan 8.280 nan 0.000 0.511 135 V N 4.558 124.763 119.914 0.485 0.000 2.446 135 V HA -0.020 4.133 4.120 0.055 0.000 0.276 135 V C 0.639 176.950 176.094 0.361 0.000 1.030 135 V CA -0.272 62.195 62.300 0.279 0.000 1.033 135 V CB 0.539 32.388 31.823 0.044 0.000 0.993 135 V HN 0.417 nan 8.190 nan 0.000 0.477 136 V N 7.252 127.309 119.914 0.239 0.000 2.530 136 V HA 0.274 4.428 4.120 0.055 0.000 0.282 136 V C 0.498 176.783 176.094 0.319 0.000 1.048 136 V CA 0.186 62.572 62.300 0.143 0.000 0.997 136 V CB 0.744 32.535 31.823 -0.054 0.000 0.987 136 V HN 0.943 nan 8.190 nan 0.000 0.477 137 F N 1.734 121.772 119.950 0.147 0.000 2.974 137 F HA 0.790 5.352 4.527 0.058 0.000 0.357 137 F C 0.432 176.138 175.800 -0.157 0.000 1.114 137 F CA 0.093 58.156 58.000 0.105 0.000 1.099 137 F CB 0.165 39.157 39.000 -0.014 0.000 1.205 137 F HN 0.600 nan 8.300 nan 0.000 0.535 138 G N 1.108 109.487 108.800 -0.702 0.000 2.548 138 G HA2 0.547 4.540 3.960 0.055 0.000 0.301 138 G HA3 0.547 4.540 3.960 0.055 0.000 0.301 138 G C -2.138 172.281 174.900 -0.802 0.000 1.349 138 G CA -0.711 43.717 45.100 -1.120 0.000 0.792 138 G HN 0.411 nan 8.290 nan 0.000 0.481 139 K N -1.242 118.687 120.400 -0.784 0.000 2.551 139 K HA 0.657 5.010 4.320 0.055 0.000 0.269 139 K C -1.122 175.306 176.600 -0.287 0.000 0.949 139 K CA -0.910 55.010 56.287 -0.612 0.000 0.849 139 K CB 1.992 33.826 32.500 -1.110 0.000 1.411 139 K HN 0.425 nan 8.250 nan 0.000 0.432 140 V N 3.572 123.398 119.914 -0.146 0.000 2.540 140 V HA -0.024 4.129 4.120 0.055 0.000 0.297 140 V C 1.108 177.100 176.094 -0.170 0.000 1.024 140 V CA 0.260 62.470 62.300 -0.149 0.000 1.105 140 V CB 0.223 31.981 31.823 -0.107 0.000 0.938 140 V HN 0.712 nan 8.190 nan 0.000 0.482 141 L N 3.306 124.426 121.223 -0.171 0.000 2.467 141 L HA 0.368 4.741 4.340 0.055 0.000 0.213 141 L C 0.695 177.512 176.870 -0.090 0.000 1.053 141 L CA 0.572 55.357 54.840 -0.092 0.000 0.847 141 L CB 0.262 42.301 42.059 -0.034 0.000 1.075 141 L HN 0.644 nan 8.230 nan 0.000 0.479 142 E N -0.906 119.209 120.200 -0.142 0.000 2.356 142 E HA 0.454 4.838 4.350 0.055 0.000 0.275 142 E C -0.300 176.208 176.600 -0.153 0.000 0.904 142 E CA -0.079 56.251 56.400 -0.117 0.000 0.757 142 E CB 2.159 31.802 29.700 -0.095 0.000 1.232 142 E HN 0.106 nan 8.360 nan 0.000 0.442 143 G N 1.753 110.490 108.800 -0.104 0.000 2.149 143 G HA2 -0.306 3.687 3.960 0.055 0.000 0.235 143 G HA3 -0.306 3.687 3.960 0.055 0.000 0.235 143 G C 0.627 175.473 174.900 -0.089 0.000 1.018 143 G CA 0.523 45.565 45.100 -0.096 0.000 0.728 143 G HN 0.507 nan 8.290 nan 0.000 0.508 144 M N 1.103 120.661 119.600 -0.069 0.000 2.267 144 M HA -0.017 4.496 4.480 0.055 0.000 0.263 144 M C 2.470 178.758 176.300 -0.021 0.000 1.063 144 M CA 2.496 57.774 55.300 -0.038 0.000 1.090 144 M CB -0.182 32.409 32.600 -0.015 0.000 1.392 144 M HN 0.503 nan 8.290 nan 0.000 0.422 145 E N -0.663 119.524 120.200 -0.022 0.000 2.204 145 E HA -0.113 4.271 4.350 0.055 0.000 0.194 145 E C 1.742 178.331 176.600 -0.018 0.000 0.989 145 E CA 1.663 58.055 56.400 -0.014 0.000 0.824 145 E CB -1.075 28.618 29.700 -0.012 0.000 0.756 145 E HN 0.431 nan 8.360 nan 0.000 0.477 146 V N 1.415 121.313 119.914 -0.027 0.000 2.379 146 V HA -0.191 3.962 4.120 0.055 0.000 0.245 146 V C 2.802 178.874 176.094 -0.038 0.000 1.044 146 V CA 1.390 63.674 62.300 -0.028 0.000 1.036 146 V CB -0.454 31.355 31.823 -0.024 0.000 0.664 146 V HN 0.096 nan 8.190 nan 0.000 0.453 147 V N 0.274 120.168 119.914 -0.032 0.000 2.282 147 V HA -0.271 3.882 4.120 0.055 0.000 0.249 147 V C 2.748 178.829 176.094 -0.022 0.000 1.057 147 V CA 1.990 64.276 62.300 -0.024 0.000 1.032 147 V CB -0.841 30.994 31.823 0.019 0.000 0.645 147 V HN 0.462 nan 8.190 nan 0.000 0.447 148 R N 0.179 120.675 120.500 -0.007 0.000 2.096 148 R HA -0.163 4.210 4.340 0.055 0.000 0.235 148 R C 2.264 178.559 176.300 -0.008 0.000 1.127 148 R CA 1.452 57.553 56.100 0.002 0.000 0.968 148 R CB -0.592 29.713 30.300 0.009 0.000 0.861 148 R HN 0.410 nan 8.270 nan 0.000 0.440 149 K N 0.969 121.359 120.400 -0.018 0.000 2.026 149 K HA -0.072 4.281 4.320 0.055 0.000 0.208 149 K C 1.986 178.566 176.600 -0.033 0.000 1.048 149 K CA 1.226 57.501 56.287 -0.019 0.000 0.929 149 K CB -0.401 32.088 32.500 -0.019 0.000 0.713 149 K HN -0.054 nan 8.250 nan 0.000 0.439 150 V N 1.289 121.165 119.914 -0.064 0.000 2.343 150 V HA -0.207 3.946 4.120 0.055 0.000 0.247 150 V C 2.381 178.438 176.094 -0.061 0.000 1.051 150 V CA 2.179 64.419 62.300 -0.100 0.000 1.036 150 V CB -0.546 31.140 31.823 -0.229 0.000 0.654 150 V HN 0.515 nan 8.190 nan 0.000 0.451 151 E N 0.173 120.349 120.200 -0.040 0.000 2.160 151 E HA -0.217 4.166 4.350 0.055 0.000 0.195 151 E C 1.970 178.574 176.600 0.008 0.000 0.991 151 E CA 1.574 57.970 56.400 -0.006 0.000 0.810 151 E CB -0.039 29.669 29.700 0.014 0.000 0.742 151 E HN 0.585 nan 8.360 nan 0.000 0.466 152 S N -0.139 115.563 115.700 0.003 0.000 2.575 152 S HA 0.018 4.521 4.470 0.055 0.000 0.215 152 S C 0.482 175.087 174.600 0.009 0.000 0.966 152 S CA -0.040 58.166 58.200 0.011 0.000 0.911 152 S CB 0.467 63.673 63.200 0.010 0.000 0.780 152 S HN 0.189 nan 8.310 nan 0.000 0.514 153 T N 2.690 117.246 114.554 0.003 0.000 2.900 153 T HA 0.130 4.514 4.350 0.055 0.000 0.307 153 T C 0.108 174.818 174.700 0.016 0.000 1.065 153 T CA 0.002 62.106 62.100 0.007 0.000 1.105 153 T CB 0.269 69.138 68.868 0.001 0.000 0.979 153 T HN 0.187 nan 8.240 nan 0.000 0.544 154 K N 2.715 123.126 120.400 0.018 0.000 2.326 154 K HA 0.333 4.686 4.320 0.055 0.000 0.275 154 K C 0.437 177.053 176.600 0.027 0.000 1.018 154 K CA -0.277 56.023 56.287 0.022 0.000 0.962 154 K CB 0.682 33.194 32.500 0.020 0.000 0.953 154 K HN 0.765 nan 8.250 nan 0.000 0.475 155 T N -1.382 113.190 114.554 0.030 0.000 2.916 155 T HA 0.308 4.691 4.350 0.055 0.000 0.292 155 T C -0.457 174.264 174.700 0.035 0.000 1.064 155 T CA -1.139 60.982 62.100 0.036 0.000 1.011 155 T CB 1.552 70.444 68.868 0.040 0.000 1.152 155 T HN 0.593 nan 8.240 nan 0.000 0.510 156 D N -0.249 120.175 120.400 0.040 0.000 2.511 156 D HA 0.294 4.967 4.640 0.055 0.000 0.276 156 D C 1.681 178.005 176.300 0.040 0.000 1.220 156 D CA -0.167 53.855 54.000 0.037 0.000 1.077 156 D CB 0.174 40.997 40.800 0.038 0.000 1.126 156 D HN 0.550 nan 8.370 nan 0.000 0.583 157 S N -1.223 114.498 115.700 0.036 0.000 2.442 157 S HA -0.141 4.362 4.470 0.055 0.000 0.236 157 S C 1.397 176.024 174.600 0.045 0.000 1.007 157 S CA 0.331 58.553 58.200 0.036 0.000 0.965 157 S CB -0.342 62.876 63.200 0.030 0.000 0.773 157 S HN 0.387 nan 8.310 nan 0.000 0.504 158 R N 1.294 121.825 120.500 0.052 0.000 2.320 158 R HA 0.154 4.527 4.340 0.055 0.000 0.211 158 R C -0.255 176.092 176.300 0.078 0.000 0.931 158 R CA 0.403 56.543 56.100 0.067 0.000 1.071 158 R CB -0.903 29.441 30.300 0.073 0.000 1.025 158 R HN 0.452 nan 8.270 nan 0.000 0.495 159 D N 0.549 120.988 120.400 0.066 0.000 2.945 159 D HA -0.205 4.468 4.640 0.055 0.000 0.225 159 D C -0.002 176.335 176.300 0.062 0.000 1.158 159 D CA 1.013 55.051 54.000 0.063 0.000 0.805 159 D CB -0.674 40.169 40.800 0.070 0.000 1.098 159 D HN 0.283 nan 8.370 nan 0.000 0.426 160 K N 1.042 121.484 120.400 0.071 0.000 2.201 160 K HA 0.364 4.717 4.320 0.055 0.000 0.278 160 K C -2.647 173.993 176.600 0.066 0.000 1.027 160 K CA -1.640 54.695 56.287 0.081 0.000 0.909 160 K CB 1.281 33.840 32.500 0.099 0.000 1.062 160 K HN -0.296 nan 8.250 nan 0.000 0.465 161 P HA -0.089 nan 4.420 nan 0.000 0.264 161 P C 0.285 177.616 177.300 0.053 0.000 1.183 161 P CA 0.328 63.461 63.100 0.055 0.000 0.763 161 P CB 0.491 32.228 31.700 0.061 0.000 0.807 162 L N 1.791 123.039 121.223 0.041 0.000 2.093 162 L HA -0.104 4.270 4.340 0.055 0.000 0.208 162 L C 1.049 177.941 176.870 0.037 0.000 1.085 162 L CA 1.603 56.465 54.840 0.037 0.000 0.755 162 L CB -0.495 41.582 42.059 0.030 0.000 0.904 162 L HN 0.360 nan 8.230 nan 0.000 0.435 163 K N 0.536 120.958 120.400 0.037 0.000 2.159 163 K HA 0.198 4.552 4.320 0.055 0.000 0.266 163 K C -0.871 175.758 176.600 0.048 0.000 0.975 163 K CA -0.832 55.477 56.287 0.037 0.000 0.865 163 K CB 1.229 33.746 32.500 0.030 0.000 1.087 163 K HN -0.140 nan 8.250 nan 0.000 0.446 164 D N 1.960 122.392 120.400 0.053 0.000 2.417 164 D HA 0.010 4.683 4.640 0.055 0.000 0.250 164 D C -0.396 175.951 176.300 0.079 0.000 1.166 164 D CA 0.060 54.103 54.000 0.071 0.000 0.881 164 D CB 0.876 41.716 40.800 0.067 0.000 1.164 164 D HN 0.046 nan 8.370 nan 0.000 0.467 165 V N 5.093 125.072 119.914 0.109 0.000 2.304 165 V HA 0.244 4.398 4.120 0.055 0.000 0.262 165 V C 0.619 176.834 176.094 0.202 0.000 1.061 165 V CA -0.446 61.924 62.300 0.116 0.000 0.872 165 V CB -0.014 31.855 31.823 0.077 0.000 1.077 165 V HN 0.337 nan 8.190 nan 0.000 0.480 166 I N 5.031 125.689 120.570 0.146 0.000 2.412 166 I HA 0.437 4.640 4.170 0.055 0.000 0.296 166 I C 0.088 176.286 176.117 0.135 0.000 0.987 166 I CA -0.663 60.721 61.300 0.139 0.000 1.180 166 I CB 2.282 40.335 38.000 0.089 0.000 1.340 166 I HN 0.402 nan 8.210 nan 0.000 0.455 167 I N 5.769 126.398 120.570 0.098 0.000 2.293 167 I HA 0.092 4.296 4.170 0.055 0.000 0.299 167 I C 1.392 177.522 176.117 0.023 0.000 1.153 167 I CA 0.096 61.403 61.300 0.012 0.000 1.302 167 I CB 0.735 38.599 38.000 -0.226 0.000 1.460 167 I HN 0.762 nan 8.210 nan 0.000 0.552 168 A N 4.124 126.982 122.820 0.064 0.000 1.969 168 A HA -0.089 4.264 4.320 0.055 0.000 0.218 168 A C 0.770 178.394 177.584 0.065 0.000 1.169 168 A CA 1.332 53.406 52.037 0.061 0.000 0.635 168 A CB -0.079 18.962 19.000 0.069 0.000 0.810 168 A HN 0.641 nan 8.150 nan 0.000 0.445 169 D N -3.047 117.412 120.400 0.098 0.000 2.609 169 D HA 0.541 5.214 4.640 0.055 0.000 0.239 169 D C -1.230 175.158 176.300 0.146 0.000 1.229 169 D CA 0.180 54.256 54.000 0.127 0.000 0.808 169 D CB 1.969 42.884 40.800 0.192 0.000 1.448 169 D HN 0.503 nan 8.370 nan 0.000 0.433 170 C N 0.228 119.554 119.300 0.044 0.000 3.312 170 C HA 1.097 5.590 4.460 0.055 0.000 0.332 170 C C 0.060 174.709 174.990 -0.569 0.000 1.340 170 C CA -0.125 58.771 59.018 -0.204 0.000 1.265 170 C CB 1.157 28.888 27.740 -0.016 0.000 1.563 170 C HN 0.840 nan 8.230 nan 0.000 0.471 171 G N 0.737 108.871 108.800 -1.111 0.000 2.341 171 G HA2 0.651 4.645 3.960 0.055 0.000 0.299 171 G HA3 0.651 4.645 3.960 0.055 0.000 0.299 171 G C -2.010 172.571 174.900 -0.533 0.000 1.274 171 G CA -0.316 44.355 45.100 -0.715 0.000 0.853 171 G HN 1.297 nan 8.290 nan 0.000 0.493 172 K N -1.040 119.297 120.400 -0.105 0.000 2.208 172 K HA 0.841 5.194 4.320 0.055 0.000 0.247 172 K C -1.134 175.587 176.600 0.202 0.000 0.953 172 K CA -0.908 55.405 56.287 0.044 0.000 0.837 172 K CB 2.468 34.972 32.500 0.006 0.000 1.131 172 K HN 0.374 nan 8.250 nan 0.000 0.431 173 I N 2.382 123.060 120.570 0.180 0.000 2.418 173 I HA 0.164 4.368 4.170 0.055 0.000 0.287 173 I C -0.157 176.019 176.117 0.098 0.000 1.008 173 I CA -0.927 60.462 61.300 0.148 0.000 1.104 173 I CB 1.889 39.979 38.000 0.150 0.000 1.264 173 I HN 0.609 nan 8.210 nan 0.000 0.438 174 E N 5.236 125.482 120.200 0.076 0.000 2.383 174 E HA 0.253 4.636 4.350 0.055 0.000 0.264 174 E C -0.719 175.927 176.600 0.077 0.000 1.050 174 E CA -0.249 56.189 56.400 0.063 0.000 0.896 174 E CB 2.004 31.732 29.700 0.046 0.000 0.982 174 E HN 0.204 nan 8.360 nan 0.000 0.424 175 V N 2.626 122.589 119.914 0.083 0.000 2.350 175 V HA 0.034 4.188 4.120 0.055 0.000 0.285 175 V C 1.335 177.487 176.094 0.096 0.000 1.014 175 V CA -0.348 62.024 62.300 0.120 0.000 0.831 175 V CB 1.298 33.218 31.823 0.160 0.000 1.000 175 V HN 0.740 nan 8.190 nan 0.000 0.433 176 E N 3.880 124.132 120.200 0.086 0.000 2.072 176 E HA -0.098 4.285 4.350 0.055 0.000 0.191 176 E C 0.994 177.638 176.600 0.074 0.000 0.985 176 E CA 0.998 57.437 56.400 0.064 0.000 0.801 176 E CB 0.332 30.060 29.700 0.047 0.000 0.750 176 E HN 0.559 nan 8.360 nan 0.000 0.452 177 K N 1.127 121.590 120.400 0.106 0.000 2.559 177 K HA 0.296 4.650 4.320 0.055 0.000 0.249 177 K C -2.716 173.999 176.600 0.190 0.000 0.958 177 K CA -2.410 53.947 56.287 0.116 0.000 0.901 177 K CB 1.676 34.233 32.500 0.094 0.000 1.124 177 K HN -0.150 nan 8.250 nan 0.000 0.437 178 P HA -0.019 nan 4.420 nan 0.000 0.264 178 P C -1.160 176.239 177.300 0.165 0.000 1.183 178 P CA 0.195 63.348 63.100 0.089 0.000 0.763 178 P CB 0.127 31.845 31.700 0.029 0.000 0.807 179 F N 0.026 120.007 119.950 0.051 0.000 2.547 179 F HA 0.785 5.344 4.527 0.054 0.000 0.316 179 F C -0.296 175.541 175.800 0.062 0.000 1.121 179 F CA -1.844 56.183 58.000 0.046 0.000 0.911 179 F CB 0.949 39.969 39.000 0.033 0.000 1.179 179 F HN 0.290 nan 8.300 nan 0.000 0.443 180 A N 3.782 126.692 122.820 0.149 0.000 2.425 180 A HA 0.622 4.975 4.320 0.055 0.000 0.249 180 A C -0.331 177.342 177.584 0.147 0.000 1.084 180 A CA -0.256 51.827 52.037 0.076 0.000 0.781 180 A CB -0.096 18.937 19.000 0.056 0.000 1.019 180 A HN 0.899 nan 8.150 nan 0.000 0.490 181 I N -1.043 119.582 120.570 0.091 0.000 2.957 181 I HA 0.804 5.007 4.170 0.055 0.000 0.310 181 I C 0.308 176.476 176.117 0.085 0.000 1.063 181 I CA -1.087 60.295 61.300 0.135 0.000 1.033 181 I CB 1.578 39.679 38.000 0.168 0.000 1.230 181 I HN 0.674 nan 8.210 nan 0.000 0.447 182 A N 2.075 124.958 122.820 0.105 0.000 2.371 182 A HA 0.455 4.808 4.320 0.055 0.000 0.257 182 A C 0.201 177.841 177.584 0.093 0.000 1.089 182 A CA -0.550 51.523 52.037 0.060 0.000 0.794 182 A CB -0.044 18.992 19.000 0.060 0.000 1.029 182 A HN 0.723 nan 8.150 nan 0.000 0.488 183 K N 1.916 122.231 120.400 -0.140 0.000 2.449 183 K HA 0.153 4.506 4.320 0.055 0.000 0.237 183 K C -0.018 176.405 176.600 -0.295 0.000 1.265 183 K CA 0.287 56.257 56.287 -0.529 0.000 1.193 183 K CB -0.290 31.514 32.500 -1.160 0.000 1.515 183 K HN 0.855 nan 8.250 nan 0.000 0.259 184 E N 0.000 120.263 120.200 0.106 0.000 2.725 184 E HA 0.000 4.383 4.350 0.055 0.000 0.291 184 E CA 0.000 56.502 56.400 0.170 0.000 0.976 184 E CB 0.000 29.760 29.700 0.101 0.000 0.812 184 E HN 0.000 nan 8.360 nan 0.000 0.440