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 2yz7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MLKGKKAVVT GSTSGIGLAM ATELAKAGAD VVINGFGQPE DIERERSTLE DATA SEQUENCE SKFGVKAYYL NADLSDAQAT RDFIAKAAEA LGGLDILVNN AGIQHTAPIE DATA SEQUENCE EFPVDKWNAI IALNLSAVFH GTAAALPIMQ KQGWGRIINI ASAHGLVASV DATA SEQUENCE NKSAYVAAKH GVVGLTKVTA LENAGKGITC NAICPGWVRT PLVEKQIEAI DATA SEQUENCE SQQKGIDIEA AARELLAEKQ PSLQFVTPEQ LGGAAVFLSS AAADQMTGTT DATA SEQUENCE LSLDGGWTAR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.289 176.300 -0.019 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.609 32.600 0.015 0.000 1.302 2 L N 2.084 123.298 121.223 -0.016 0.000 2.791 2 L HA 0.297 4.643 4.340 0.011 0.000 0.239 2 L C -0.150 176.699 176.870 -0.035 0.000 1.203 2 L CA -0.168 54.656 54.840 -0.026 0.000 1.002 2 L CB -0.126 41.932 42.059 0.000 0.000 1.295 2 L HN 0.120 nan 8.230 nan 0.000 0.504 3 K N 0.955 121.335 120.400 -0.034 0.000 2.530 3 K HA 0.116 4.443 4.320 0.011 0.000 0.280 3 K C 1.281 177.854 176.600 -0.045 0.000 1.004 3 K CA 0.888 57.158 56.287 -0.028 0.000 1.071 3 K CB 0.222 32.709 32.500 -0.023 0.000 0.876 3 K HN 0.349 nan 8.250 nan 0.000 0.487 4 G N 1.809 110.592 108.800 -0.029 0.000 2.179 4 G HA2 -0.235 3.732 3.960 0.011 0.000 0.260 4 G HA3 -0.235 3.732 3.960 0.011 0.000 0.260 4 G C -0.075 174.800 174.900 -0.041 0.000 0.977 4 G CA -0.056 45.022 45.100 -0.036 0.000 0.641 4 G HN 0.435 nan 8.290 nan 0.000 0.533 5 K N 0.622 121.002 120.400 -0.034 0.000 2.144 5 K HA 0.475 4.802 4.320 0.011 0.000 0.270 5 K C 0.271 176.884 176.600 0.021 0.000 1.005 5 K CA -0.273 56.004 56.287 -0.016 0.000 0.932 5 K CB 1.052 33.551 32.500 -0.001 0.000 1.021 5 K HN 0.336 nan 8.250 nan 0.000 0.462 6 K N 1.350 121.771 120.400 0.035 0.000 2.389 6 K HA 0.459 4.786 4.320 0.011 0.000 0.261 6 K C -0.676 175.952 176.600 0.047 0.000 1.014 6 K CA -0.476 55.835 56.287 0.040 0.000 0.920 6 K CB 1.631 34.142 32.500 0.018 0.000 1.149 6 K HN 0.566 nan 8.250 nan 0.000 0.444 7 A N 2.475 125.325 122.820 0.050 0.000 2.355 7 A HA 0.717 5.044 4.320 0.011 0.000 0.324 7 A C -0.786 176.825 177.584 0.045 0.000 1.117 7 A CA -0.719 51.346 52.037 0.046 0.000 0.785 7 A CB 1.266 20.293 19.000 0.046 0.000 1.254 7 A HN 0.411 nan 8.150 nan 0.000 0.453 8 V N 1.942 121.879 119.914 0.039 0.000 2.588 8 V HA 0.541 4.668 4.120 0.011 0.000 0.304 8 V C -0.733 175.414 176.094 0.089 0.000 1.042 8 V CA -0.448 61.887 62.300 0.058 0.000 0.877 8 V CB 1.815 33.641 31.823 0.005 0.000 0.996 8 V HN 0.699 nan 8.190 nan 0.000 0.425 9 V N 3.341 123.328 119.914 0.120 0.000 2.531 9 V HA 0.536 4.663 4.120 0.011 0.000 0.301 9 V C 0.269 176.434 176.094 0.119 0.000 1.034 9 V CA -0.586 61.773 62.300 0.098 0.000 0.865 9 V CB 2.201 34.066 31.823 0.070 0.000 0.995 9 V HN 1.002 nan 8.190 nan 0.000 0.424 10 T N 0.439 115.037 114.554 0.075 0.000 2.909 10 T HA 0.574 4.931 4.350 0.011 0.000 0.289 10 T C 0.841 175.504 174.700 -0.063 0.000 1.005 10 T CA 0.274 62.361 62.100 -0.022 0.000 1.084 10 T CB 1.364 70.188 68.868 -0.074 0.000 0.975 10 T HN 2.070 nan 8.240 nan 0.000 0.509 11 G N 1.727 110.447 108.800 -0.134 0.000 2.367 11 G HA2 -0.147 3.820 3.960 0.011 0.000 0.295 11 G HA3 -0.147 3.820 3.960 0.011 0.000 0.295 11 G C 0.288 175.161 174.900 -0.044 0.000 1.019 11 G CA 0.132 45.149 45.100 -0.138 0.000 1.224 11 G HN 1.810 nan 8.290 nan 0.000 0.510 12 S N -1.606 114.101 115.700 0.011 0.000 2.902 12 S HA 0.348 4.825 4.470 0.011 0.000 0.250 12 S C 1.388 176.037 174.600 0.080 0.000 1.046 12 S CA 0.759 58.989 58.200 0.049 0.000 1.069 12 S CB 0.504 63.743 63.200 0.065 0.000 0.967 12 S HN 1.224 nan 8.310 nan 0.000 0.530 13 T N -0.624 113.979 114.554 0.082 0.000 3.113 13 T HA 0.339 4.696 4.350 0.011 0.000 0.256 13 T C 0.769 175.501 174.700 0.053 0.000 1.131 13 T CA 0.588 62.740 62.100 0.087 0.000 1.074 13 T CB -0.390 68.537 68.868 0.099 0.000 0.944 13 T HN 0.849 nan 8.240 nan 0.000 0.516 14 S N -1.585 114.142 115.700 0.045 0.000 2.655 14 S HA 0.624 5.101 4.470 0.011 0.000 0.266 14 S C 0.495 175.115 174.600 0.033 0.000 1.149 14 S CA -0.357 57.866 58.200 0.038 0.000 0.818 14 S CB 0.905 64.128 63.200 0.037 0.000 1.130 14 S HN 1.352 nan 8.310 nan 0.000 0.476 15 G N 1.145 109.963 108.800 0.031 0.000 2.581 15 G HA2 -0.270 3.696 3.960 0.011 0.000 0.291 15 G HA3 -0.270 3.696 3.960 0.011 0.000 0.291 15 G C 0.754 175.674 174.900 0.035 0.000 1.277 15 G CA 0.481 45.599 45.100 0.030 0.000 0.959 15 G HN 1.449 nan 8.290 nan 0.000 0.554 16 I N 1.212 121.805 120.570 0.038 0.000 2.118 16 I HA -0.169 4.008 4.170 0.011 0.000 0.241 16 I C 3.163 179.301 176.117 0.036 0.000 1.070 16 I CA 2.174 63.499 61.300 0.042 0.000 1.327 16 I CB -0.939 37.090 38.000 0.049 0.000 1.034 16 I HN 0.683 nan 8.210 nan 0.000 0.405 17 G N 1.034 109.852 108.800 0.030 0.000 2.469 17 G HA2 -0.269 3.697 3.960 0.011 0.000 0.220 17 G HA3 -0.269 3.697 3.960 0.011 0.000 0.220 17 G C 1.645 176.567 174.900 0.037 0.000 1.136 17 G CA 0.800 45.917 45.100 0.028 0.000 0.759 17 G HN 0.264 nan 8.290 nan 0.000 0.562 18 L N 1.242 122.489 121.223 0.040 0.000 2.072 18 L HA 0.285 4.632 4.340 0.011 0.000 0.205 18 L C 3.051 179.947 176.870 0.043 0.000 1.079 18 L CA 1.889 56.758 54.840 0.048 0.000 0.752 18 L CB -0.847 41.242 42.059 0.051 0.000 0.906 18 L HN 0.227 nan 8.230 nan 0.000 0.436 19 A N -0.695 122.149 122.820 0.040 0.000 1.940 19 A HA -0.270 4.056 4.320 0.011 0.000 0.219 19 A C 2.301 179.898 177.584 0.021 0.000 1.176 19 A CA 2.357 54.416 52.037 0.037 0.000 0.631 19 A CB -0.557 18.468 19.000 0.040 0.000 0.814 19 A HN 0.533 nan 8.150 nan 0.000 0.446 20 M N -0.911 118.702 119.600 0.022 0.000 2.156 20 M HA -0.067 4.419 4.480 0.011 0.000 0.264 20 M C 2.506 178.804 176.300 -0.004 0.000 1.067 20 M CA 1.287 56.594 55.300 0.012 0.000 1.131 20 M CB -0.275 32.338 32.600 0.021 0.000 1.368 20 M HN 0.460 nan 8.290 nan 0.000 0.416 21 A N -0.384 122.442 122.820 0.010 0.000 1.972 21 A HA -0.146 4.181 4.320 0.011 0.000 0.219 21 A C 2.138 179.692 177.584 -0.050 0.000 1.169 21 A CA 2.166 54.206 52.037 0.006 0.000 0.635 21 A CB -1.064 17.962 19.000 0.045 0.000 0.810 21 A HN 0.457 nan 8.150 nan 0.000 0.446 22 T N -0.741 113.783 114.554 -0.050 0.000 2.770 22 T HA -0.087 4.270 4.350 0.011 0.000 0.263 22 T C 1.922 176.438 174.700 -0.307 0.000 1.039 22 T CA 1.652 63.676 62.100 -0.126 0.000 1.142 22 T CB -0.171 68.707 68.868 0.016 0.000 0.868 22 T HN 0.529 nan 8.240 nan 0.000 0.435 23 E N 0.781 120.886 120.200 -0.158 0.000 2.152 23 E HA 0.079 4.436 4.350 0.011 0.000 0.192 23 E C 2.017 178.518 176.600 -0.165 0.000 0.983 23 E CA 0.566 56.878 56.400 -0.146 0.000 0.818 23 E CB -0.382 29.292 29.700 -0.043 0.000 0.758 23 E HN 0.400 nan 8.360 nan 0.000 0.467 24 L N -0.536 120.609 121.223 -0.130 0.000 2.109 24 L HA -0.085 4.262 4.340 0.011 0.000 0.207 24 L C 2.323 179.099 176.870 -0.157 0.000 1.086 24 L CA 0.992 55.776 54.840 -0.094 0.000 0.760 24 L CB -0.482 41.552 42.059 -0.042 0.000 0.910 24 L HN 0.186 nan 8.230 nan 0.000 0.437 25 A N 0.297 122.955 122.820 -0.270 0.000 1.873 25 A HA -0.258 4.068 4.320 0.011 0.000 0.215 25 A C 2.347 179.627 177.584 -0.507 0.000 1.186 25 A CA 1.889 53.716 52.037 -0.350 0.000 0.616 25 A CB -0.439 18.297 19.000 -0.440 0.000 0.823 25 A HN 0.310 nan 8.150 nan 0.000 0.442 26 K N -0.181 119.709 120.400 -0.851 0.000 2.209 26 K HA -0.064 4.263 4.320 0.011 0.000 0.204 26 K C 1.892 178.399 176.600 -0.155 0.000 1.048 26 K CA 1.133 57.084 56.287 -0.560 0.000 0.940 26 K CB -0.284 31.975 32.500 -0.402 0.000 0.729 26 K HN 0.376 nan 8.250 nan 0.000 0.451 27 A N -0.056 122.675 122.820 -0.148 0.000 2.014 27 A HA 0.090 4.416 4.320 0.011 0.000 0.218 27 A C 1.651 179.215 177.584 -0.033 0.000 1.163 27 A CA 1.424 53.428 52.037 -0.055 0.000 0.652 27 A CB -0.371 18.604 19.000 -0.041 0.000 0.808 27 A HN 0.586 nan 8.150 nan 0.000 0.449 28 G N -2.857 105.915 108.800 -0.048 0.000 2.229 28 G HA2 0.216 4.183 3.960 0.011 0.000 0.189 28 G HA3 0.216 4.183 3.960 0.011 0.000 0.189 28 G C 0.368 175.263 174.900 -0.008 0.000 1.000 28 G CA 0.105 45.199 45.100 -0.010 0.000 0.663 28 G HN 1.447 nan 8.290 nan 0.000 0.493 29 A N 0.606 123.414 122.820 -0.020 0.000 2.388 29 A HA 0.581 4.908 4.320 0.011 0.000 0.257 29 A C 0.151 177.744 177.584 0.015 0.000 1.095 29 A CA 0.002 52.039 52.037 0.001 0.000 0.791 29 A CB 0.382 19.387 19.000 0.007 0.000 1.029 29 A HN 0.211 nan 8.150 nan 0.000 0.489 30 D N 0.066 120.494 120.400 0.047 0.000 2.344 30 D HA 0.421 5.067 4.640 0.011 0.000 0.244 30 D C 0.261 176.618 176.300 0.095 0.000 1.134 30 D CA 0.392 54.441 54.000 0.082 0.000 0.930 30 D CB 1.477 42.367 40.800 0.151 0.000 1.175 30 D HN 0.607 nan 8.370 nan 0.000 0.437 31 V N -2.043 117.943 119.914 0.119 0.000 3.114 31 V HA 0.671 4.797 4.120 0.011 0.000 0.308 31 V C -0.815 175.396 176.094 0.195 0.000 1.168 31 V CA -0.889 61.484 62.300 0.123 0.000 1.015 31 V CB 2.106 33.973 31.823 0.073 0.000 1.050 31 V HN 0.191 nan 8.190 nan 0.000 0.433 32 V N 3.921 123.935 119.914 0.167 0.000 2.376 32 V HA 0.517 4.644 4.120 0.011 0.000 0.287 32 V C 0.064 176.272 176.094 0.191 0.000 1.015 32 V CA -0.208 62.207 62.300 0.191 0.000 0.834 32 V CB 1.076 32.955 31.823 0.094 0.000 1.001 32 V HN 0.804 nan 8.190 nan 0.000 0.428 33 I N 4.806 125.511 120.570 0.225 0.000 3.078 33 I HA 0.555 4.732 4.170 0.011 0.000 0.318 33 I C 0.185 176.453 176.117 0.250 0.000 1.016 33 I CA -0.242 61.202 61.300 0.240 0.000 1.130 33 I CB 1.651 39.808 38.000 0.262 0.000 1.397 33 I HN 0.782 nan 8.210 nan 0.000 0.570 34 N N 0.863 119.699 118.700 0.226 0.000 3.348 34 N HA 0.493 5.240 4.740 0.011 0.000 0.233 34 N C -0.871 174.712 175.510 0.122 0.000 1.440 34 N CA 0.298 53.405 53.050 0.094 0.000 0.887 34 N CB 1.766 40.182 38.487 -0.118 0.000 1.410 34 N HN 0.858 nan 8.380 nan 0.000 0.502 35 G N -0.112 108.738 108.800 0.084 0.000 2.288 35 G HA2 0.144 4.111 3.960 0.011 0.000 0.227 35 G HA3 0.144 4.111 3.960 0.011 0.000 0.227 35 G C -1.772 173.247 174.900 0.198 0.000 1.339 35 G CA -0.718 44.351 45.100 -0.051 0.000 1.057 35 G HN 0.447 nan 8.290 nan 0.000 0.470 36 F N 0.856 120.855 119.950 0.082 0.000 2.556 36 F HA 0.704 5.238 4.527 0.012 0.000 0.327 36 F C 0.868 176.689 175.800 0.035 0.000 1.059 36 F CA 0.013 58.049 58.000 0.060 0.000 0.953 36 F CB 2.342 41.363 39.000 0.034 0.000 1.227 36 F HN 1.496 nan 8.300 nan 0.000 0.478 37 G N 1.311 110.236 108.800 0.208 0.000 2.361 37 G HA2 0.122 4.088 3.960 0.011 0.000 0.331 37 G HA3 0.122 4.088 3.960 0.011 0.000 0.331 37 G C -2.213 172.701 174.900 0.022 0.000 1.324 37 G CA -1.173 43.977 45.100 0.083 0.000 0.984 37 G HN 0.431 nan 8.290 nan 0.000 0.586 38 Q N 0.271 120.067 119.800 -0.006 0.000 2.340 38 Q HA 0.468 4.814 4.340 0.011 0.000 0.249 38 Q C -1.379 174.589 176.000 -0.054 0.000 0.957 38 Q CA -1.477 54.312 55.803 -0.023 0.000 0.882 38 Q CB 1.228 29.954 28.738 -0.019 0.000 1.235 38 Q HN 0.224 nan 8.270 nan 0.000 0.439 39 P HA -0.205 nan 4.420 nan 0.000 0.216 39 P C -0.039 177.216 177.300 -0.074 0.000 1.150 39 P CA 1.442 64.501 63.100 -0.069 0.000 0.843 39 P CB 0.357 32.043 31.700 -0.024 0.000 0.787 40 E N -0.755 119.417 120.200 -0.048 0.000 2.106 40 E HA -0.151 4.206 4.350 0.011 0.000 0.192 40 E C 1.593 178.165 176.600 -0.047 0.000 0.984 40 E CA 0.985 57.361 56.400 -0.039 0.000 0.806 40 E CB -0.551 29.135 29.700 -0.024 0.000 0.750 40 E HN 0.346 nan 8.360 nan 0.000 0.458 41 D N 0.984 121.353 120.400 -0.051 0.000 2.091 41 D HA -0.105 4.541 4.640 0.011 0.000 0.199 41 D C 2.095 178.350 176.300 -0.075 0.000 0.980 41 D CA 0.761 54.733 54.000 -0.047 0.000 0.831 41 D CB -0.045 40.737 40.800 -0.031 0.000 0.987 41 D HN 0.082 nan 8.370 nan 0.000 0.460 42 I N 1.739 122.225 120.570 -0.139 0.000 2.069 42 I HA -0.235 3.942 4.170 0.011 0.000 0.237 42 I C 2.398 178.411 176.117 -0.174 0.000 1.053 42 I CA 1.254 62.409 61.300 -0.243 0.000 1.311 42 I CB -1.339 36.316 38.000 -0.574 0.000 1.030 42 I HN 0.028 nan 8.210 nan 0.000 0.398 43 E N 0.889 120.997 120.200 -0.153 0.000 2.114 43 E HA -0.268 4.089 4.350 0.011 0.000 0.199 43 E C 2.307 178.882 176.600 -0.042 0.000 1.008 43 E CA 1.378 57.731 56.400 -0.077 0.000 0.810 43 E CB -0.318 29.350 29.700 -0.053 0.000 0.739 43 E HN 0.414 nan 8.360 nan 0.000 0.456 44 R N 0.483 120.959 120.500 -0.040 0.000 2.091 44 R HA -0.198 4.149 4.340 0.011 0.000 0.238 44 R C 2.034 178.328 176.300 -0.009 0.000 1.136 44 R CA 1.919 58.006 56.100 -0.022 0.000 0.959 44 R CB -0.045 30.243 30.300 -0.020 0.000 0.856 44 R HN -0.032 nan 8.270 nan 0.000 0.437 45 E N 0.017 120.213 120.200 -0.007 0.000 2.046 45 E HA -0.098 4.258 4.350 0.011 0.000 0.190 45 E C 1.987 178.609 176.600 0.037 0.000 0.982 45 E CA 0.967 57.380 56.400 0.021 0.000 0.800 45 E CB -0.166 29.549 29.700 0.026 0.000 0.756 45 E HN 0.207 nan 8.360 nan 0.000 0.449 46 R N 0.301 120.816 120.500 0.025 0.000 2.103 46 R HA -0.186 4.160 4.340 0.011 0.000 0.242 46 R C 2.343 178.658 176.300 0.025 0.000 1.142 46 R CA 1.687 57.814 56.100 0.044 0.000 0.960 46 R CB -0.468 29.861 30.300 0.050 0.000 0.858 46 R HN 0.213 nan 8.270 nan 0.000 0.439 47 S N -0.480 115.225 115.700 0.008 0.000 2.365 47 S HA -0.216 4.261 4.470 0.011 0.000 0.221 47 S C 2.074 176.675 174.600 0.002 0.000 1.037 47 S CA 2.480 60.679 58.200 -0.003 0.000 1.060 47 S CB -0.827 62.367 63.200 -0.010 0.000 0.974 47 S HN 0.611 nan 8.310 nan 0.000 0.427 48 T N 1.754 116.313 114.554 0.007 0.000 2.607 48 T HA -0.142 4.215 4.350 0.011 0.000 0.267 48 T C 1.923 176.639 174.700 0.027 0.000 1.049 48 T CA 1.994 64.093 62.100 -0.003 0.000 1.162 48 T CB -0.900 67.970 68.868 0.003 0.000 0.863 48 T HN 0.450 nan 8.240 nan 0.000 0.424 49 L N 0.653 121.958 121.223 0.136 0.000 1.991 49 L HA -0.198 4.148 4.340 0.011 0.000 0.221 49 L C 2.905 179.941 176.870 0.276 0.000 1.079 49 L CA 2.627 57.670 54.840 0.338 0.000 0.778 49 L CB -0.895 41.308 42.059 0.240 0.000 0.893 49 L HN 0.549 nan 8.230 nan 0.000 0.437 50 E N 0.386 120.654 120.200 0.114 0.000 2.033 50 E HA -0.265 4.092 4.350 0.011 0.000 0.199 50 E C 2.050 178.668 176.600 0.030 0.000 1.011 50 E CA 2.062 58.491 56.400 0.048 0.000 0.815 50 E CB -0.014 29.673 29.700 -0.022 0.000 0.755 50 E HN 0.545 nan 8.360 nan 0.000 0.451 51 S N -0.691 115.004 115.700 -0.008 0.000 2.603 51 S HA 0.025 4.501 4.470 0.011 0.000 0.220 51 S C 1.471 176.011 174.600 -0.101 0.000 0.967 51 S CA 0.365 58.539 58.200 -0.042 0.000 0.920 51 S CB 0.251 63.426 63.200 -0.043 0.000 0.773 51 S HN 0.148 nan 8.310 nan 0.000 0.529 52 K N -0.491 119.802 120.400 -0.179 0.000 2.438 52 K HA 0.382 4.709 4.320 0.011 0.000 0.205 52 K C -0.569 175.584 176.600 -0.745 0.000 1.033 52 K CA -0.074 55.944 56.287 -0.448 0.000 1.089 52 K CB 0.379 32.524 32.500 -0.591 0.000 0.857 52 K HN 0.367 nan 8.250 nan 0.000 0.522 53 F N -1.099 118.849 119.950 -0.003 0.000 3.021 53 F HA 0.262 4.796 4.527 0.012 0.000 0.376 53 F C 0.750 176.548 175.800 -0.002 0.000 1.075 53 F CA 0.012 58.012 58.000 0.001 0.000 1.073 53 F CB 1.442 40.445 39.000 0.005 0.000 1.243 53 F HN 0.050 nan 8.300 nan 0.000 0.540 54 G N 2.305 111.182 108.800 0.128 0.000 2.298 54 G HA2 -0.024 3.943 3.960 0.011 0.000 0.287 54 G HA3 -0.024 3.943 3.960 0.011 0.000 0.287 54 G C -0.340 174.609 174.900 0.082 0.000 1.075 54 G CA 0.325 45.471 45.100 0.077 0.000 0.960 54 G HN 0.889 nan 8.290 nan 0.000 0.502 55 V N -4.098 115.872 119.914 0.092 0.000 3.078 55 V HA 0.875 5.002 4.120 0.011 0.000 0.311 55 V C -0.100 176.001 176.094 0.012 0.000 1.138 55 V CA -1.869 60.467 62.300 0.061 0.000 1.007 55 V CB 1.938 33.806 31.823 0.075 0.000 1.045 55 V HN 0.269 nan 8.190 nan 0.000 0.432 56 K N 2.402 122.788 120.400 -0.023 0.000 2.227 56 K HA 0.798 5.125 4.320 0.011 0.000 0.280 56 K C -0.309 176.141 176.600 -0.251 0.000 1.041 56 K CA -0.035 56.153 56.287 -0.166 0.000 0.905 56 K CB 1.744 34.164 32.500 -0.132 0.000 1.068 56 K HN 1.111 nan 8.250 nan 0.000 0.470 57 A N 3.684 126.282 122.820 -0.369 0.000 2.343 57 A HA 0.626 4.953 4.320 0.011 0.000 0.316 57 A C -1.519 175.828 177.584 -0.395 0.000 1.104 57 A CA -0.649 51.250 52.037 -0.231 0.000 0.768 57 A CB 0.471 19.448 19.000 -0.040 0.000 1.213 57 A HN 0.629 nan 8.150 nan 0.000 0.456 58 Y N 0.002 120.356 120.300 0.090 0.000 2.524 58 Y HA 0.583 5.140 4.550 0.011 0.000 0.344 58 Y C -0.628 175.367 175.900 0.160 0.000 1.012 58 Y CA -0.840 57.322 58.100 0.103 0.000 1.068 58 Y CB 1.778 40.269 38.460 0.051 0.000 1.249 58 Y HN 0.688 nan 8.280 nan 0.000 0.468 59 Y N 2.699 123.130 120.300 0.219 0.000 2.376 59 Y HA 0.758 5.314 4.550 0.011 0.000 0.340 59 Y C -1.930 174.081 175.900 0.185 0.000 0.965 59 Y CA -1.323 56.882 58.100 0.176 0.000 1.078 59 Y CB 1.051 39.584 38.460 0.123 0.000 1.193 59 Y HN 0.601 nan 8.280 nan 0.000 0.452 60 L N 5.772 126.563 121.223 -0.721 0.000 2.385 60 L HA 0.402 4.748 4.340 0.011 0.000 0.273 60 L C -1.064 175.395 176.870 -0.685 0.000 0.990 60 L CA -0.936 53.626 54.840 -0.463 0.000 0.821 60 L CB 2.080 44.164 42.059 0.043 0.000 1.279 60 L HN 0.675 nan 8.230 nan 0.000 0.412 61 N N 2.487 120.951 118.700 -0.392 0.000 2.439 61 N HA 0.659 5.406 4.740 0.011 0.000 0.249 61 N C -1.084 174.405 175.510 -0.034 0.000 1.003 61 N CA -0.107 52.864 53.050 -0.132 0.000 0.942 61 N CB 1.283 39.846 38.487 0.127 0.000 1.115 61 N HN 0.713 nan 8.380 nan 0.000 0.505 62 A N 2.863 125.620 122.820 -0.105 0.000 2.455 62 A HA 0.318 4.645 4.320 0.011 0.000 0.300 62 A C -1.366 176.153 177.584 -0.108 0.000 1.040 62 A CA -0.858 51.123 52.037 -0.094 0.000 0.697 62 A CB 1.034 19.953 19.000 -0.136 0.000 1.265 62 A HN 0.711 nan 8.150 nan 0.000 0.407 63 D N 2.582 122.974 120.400 -0.012 0.000 2.422 63 D HA 0.337 4.984 4.640 0.011 0.000 0.227 63 D C 0.585 176.874 176.300 -0.019 0.000 1.190 63 D CA -0.226 53.795 54.000 0.034 0.000 0.905 63 D CB 0.118 40.961 40.800 0.072 0.000 1.034 63 D HN 0.399 nan 8.370 nan 0.000 0.507 64 L N 2.741 123.919 121.223 -0.075 0.000 2.622 64 L HA -0.023 4.324 4.340 0.011 0.000 0.233 64 L C 1.927 178.802 176.870 0.007 0.000 1.156 64 L CA 0.322 55.122 54.840 -0.067 0.000 0.866 64 L CB -0.553 41.423 42.059 -0.138 0.000 0.980 64 L HN 0.434 nan 8.230 nan 0.000 0.448 65 S N -2.437 113.281 115.700 0.030 0.000 2.470 65 S HA -0.058 4.419 4.470 0.011 0.000 0.225 65 S C 0.732 175.366 174.600 0.057 0.000 1.006 65 S CA -0.180 58.052 58.200 0.054 0.000 0.934 65 S CB -0.135 63.103 63.200 0.064 0.000 0.778 65 S HN 0.352 nan 8.310 nan 0.000 0.517 66 D N 1.425 121.846 120.400 0.035 0.000 2.280 66 D HA 0.632 5.279 4.640 0.011 0.000 0.243 66 D C 1.104 177.385 176.300 -0.031 0.000 1.129 66 D CA 0.138 54.145 54.000 0.013 0.000 0.848 66 D CB 1.443 42.247 40.800 0.006 0.000 1.107 66 D HN 0.097 nan 8.370 nan 0.000 0.471 67 A N 4.108 126.877 122.820 -0.086 0.000 1.859 67 A HA -0.290 4.037 4.320 0.011 0.000 0.218 67 A C 1.874 179.245 177.584 -0.355 0.000 1.209 67 A CA 2.048 53.854 52.037 -0.386 0.000 0.639 67 A CB -0.830 17.896 19.000 -0.456 0.000 0.835 67 A HN 0.623 nan 8.150 nan 0.000 0.450 68 Q N -0.442 119.238 119.800 -0.199 0.000 2.226 68 Q HA 0.017 4.364 4.340 0.011 0.000 0.204 68 Q C 1.930 177.889 176.000 -0.068 0.000 0.975 68 Q CA 1.895 57.623 55.803 -0.126 0.000 0.866 68 Q CB -0.599 28.095 28.738 -0.072 0.000 0.915 68 Q HN 0.598 nan 8.270 nan 0.000 0.440 69 A N -0.626 122.168 122.820 -0.045 0.000 1.872 69 A HA -0.132 4.195 4.320 0.011 0.000 0.214 69 A C 2.290 179.898 177.584 0.041 0.000 1.187 69 A CA 1.991 54.029 52.037 0.002 0.000 0.614 69 A CB -1.254 17.750 19.000 0.006 0.000 0.826 69 A HN 0.572 nan 8.150 nan 0.000 0.442 70 T N -1.943 112.627 114.554 0.028 0.000 2.915 70 T HA -0.101 4.256 4.350 0.011 0.000 0.269 70 T C 1.881 176.659 174.700 0.130 0.000 1.071 70 T CA 1.366 63.531 62.100 0.107 0.000 1.132 70 T CB -0.360 68.559 68.868 0.085 0.000 0.878 70 T HN 0.486 nan 8.240 nan 0.000 0.479 71 R N 0.517 121.030 120.500 0.023 0.000 2.148 71 R HA 0.017 4.364 4.340 0.011 0.000 0.223 71 R C 1.838 178.135 176.300 -0.005 0.000 1.088 71 R CA 1.418 57.512 56.100 -0.010 0.000 0.985 71 R CB -0.034 30.224 30.300 -0.070 0.000 0.880 71 R HN 0.482 nan 8.270 nan 0.000 0.451 72 D N -0.172 120.241 120.400 0.021 0.000 2.201 72 D HA -0.119 4.528 4.640 0.011 0.000 0.209 72 D C 1.452 177.764 176.300 0.021 0.000 0.961 72 D CA 0.628 54.634 54.000 0.009 0.000 0.861 72 D CB -0.263 40.548 40.800 0.018 0.000 0.997 72 D HN 0.071 nan 8.370 nan 0.000 0.486 73 F N 2.968 122.886 119.950 -0.054 0.000 2.091 73 F HA -0.225 4.308 4.527 0.011 0.000 0.299 73 F C 1.959 177.721 175.800 -0.063 0.000 1.103 73 F CA 1.288 59.252 58.000 -0.060 0.000 1.228 73 F CB -0.281 38.685 39.000 -0.056 0.000 0.984 73 F HN -0.070 nan 8.300 nan 0.000 0.477 74 I N 0.095 120.409 120.570 -0.426 0.000 2.617 74 I HA 0.045 4.222 4.170 0.011 0.000 0.256 74 I C 2.211 178.127 176.117 -0.336 0.000 1.167 74 I CA 1.461 62.443 61.300 -0.530 0.000 1.469 74 I CB -2.401 35.469 38.000 -0.216 0.000 1.098 74 I HN 0.220 nan 8.210 nan 0.000 0.436 75 A N 2.093 124.787 122.820 -0.210 0.000 1.865 75 A HA -0.214 4.113 4.320 0.011 0.000 0.217 75 A C 2.193 179.667 177.584 -0.184 0.000 1.191 75 A CA 2.066 54.011 52.037 -0.154 0.000 0.623 75 A CB -0.597 18.345 19.000 -0.097 0.000 0.826 75 A HN 0.360 nan 8.150 nan 0.000 0.444 76 K N 0.078 120.357 120.400 -0.202 0.000 2.211 76 K HA 0.128 4.455 4.320 0.011 0.000 0.203 76 K C 2.032 178.469 176.600 -0.273 0.000 1.050 76 K CA 1.159 57.329 56.287 -0.195 0.000 0.945 76 K CB -0.537 31.880 32.500 -0.138 0.000 0.732 76 K HN 0.458 nan 8.250 nan 0.000 0.451 77 A N 0.659 123.236 122.820 -0.405 0.000 1.873 77 A HA -0.017 4.310 4.320 0.011 0.000 0.215 77 A C 2.320 179.724 177.584 -0.300 0.000 1.186 77 A CA 1.750 53.541 52.037 -0.410 0.000 0.616 77 A CB -0.822 17.817 19.000 -0.602 0.000 0.823 77 A HN 0.264 nan 8.150 nan 0.000 0.442 78 A N -0.418 122.251 122.820 -0.252 0.000 1.969 78 A HA -0.132 4.195 4.320 0.011 0.000 0.218 78 A C 1.983 179.456 177.584 -0.185 0.000 1.169 78 A CA 1.692 53.619 52.037 -0.182 0.000 0.635 78 A CB -0.463 18.453 19.000 -0.139 0.000 0.810 78 A HN 0.690 nan 8.150 nan 0.000 0.445 79 E N 0.061 120.145 120.200 -0.194 0.000 2.017 79 E HA -0.139 4.218 4.350 0.011 0.000 0.193 79 E C 2.064 178.520 176.600 -0.240 0.000 0.997 79 E CA 1.114 57.410 56.400 -0.174 0.000 0.804 79 E CB -0.264 29.347 29.700 -0.147 0.000 0.757 79 E HN 0.508 nan 8.360 nan 0.000 0.448 80 A N 0.363 122.976 122.820 -0.345 0.000 2.121 80 A HA -0.051 4.275 4.320 0.011 0.000 0.218 80 A C 2.009 179.033 177.584 -0.933 0.000 1.154 80 A CA 0.781 52.445 52.037 -0.622 0.000 0.679 80 A CB -0.248 18.348 19.000 -0.673 0.000 0.795 80 A HN 0.304 nan 8.150 nan 0.000 0.458 81 L N -2.229 118.681 121.223 -0.521 0.000 2.408 81 L HA 0.259 4.606 4.340 0.011 0.000 0.215 81 L C 1.677 178.464 176.870 -0.138 0.000 1.081 81 L CA 0.659 55.319 54.840 -0.300 0.000 0.840 81 L CB -0.027 41.940 42.059 -0.154 0.000 1.002 81 L HN 0.515 nan 8.230 nan 0.000 0.468 82 G N 0.063 108.779 108.800 -0.140 0.000 2.132 82 G HA2 0.013 3.980 3.960 0.011 0.000 0.228 82 G HA3 0.013 3.980 3.960 0.011 0.000 0.228 82 G C 0.381 175.247 174.900 -0.057 0.000 1.000 82 G CA -0.035 45.018 45.100 -0.079 0.000 0.693 82 G HN 0.796 nan 8.290 nan 0.000 0.515 83 G N -1.530 107.230 108.800 -0.068 0.000 2.369 83 G HA2 0.516 4.483 3.960 0.011 0.000 0.293 83 G HA3 0.516 4.483 3.960 0.011 0.000 0.293 83 G C -1.583 173.292 174.900 -0.041 0.000 1.301 83 G CA -0.251 44.823 45.100 -0.043 0.000 0.913 83 G HN 1.249 nan 8.290 nan 0.000 0.540 84 L N 1.047 122.262 121.223 -0.013 0.000 2.611 84 L HA 0.413 4.760 4.340 0.011 0.000 0.263 84 L C -0.544 176.358 176.870 0.054 0.000 0.969 84 L CA -0.745 54.092 54.840 -0.004 0.000 0.894 84 L CB 1.614 43.649 42.059 -0.040 0.000 1.229 84 L HN 0.709 nan 8.230 nan 0.000 0.416 85 D N 4.092 124.550 120.400 0.097 0.000 2.422 85 D HA 0.301 4.948 4.640 0.011 0.000 0.218 85 D C 0.246 176.648 176.300 0.169 0.000 1.047 85 D CA 0.715 54.850 54.000 0.225 0.000 0.885 85 D CB 1.488 42.463 40.800 0.292 0.000 1.035 85 D HN 0.293 nan 8.370 nan 0.000 0.502 86 I N 1.486 122.113 120.570 0.094 0.000 2.512 86 I HA 0.212 4.389 4.170 0.011 0.000 0.287 86 I C -1.445 174.685 176.117 0.022 0.000 1.069 86 I CA -0.961 60.370 61.300 0.051 0.000 1.056 86 I CB 2.832 40.874 38.000 0.070 0.000 1.229 86 I HN -0.225 nan 8.210 nan 0.000 0.429 87 L N 8.543 129.767 121.223 0.002 0.000 2.319 87 L HA 0.605 4.952 4.340 0.011 0.000 0.281 87 L C -1.079 175.797 176.870 0.010 0.000 1.005 87 L CA -0.456 54.389 54.840 0.008 0.000 0.828 87 L CB 1.662 43.718 42.059 -0.005 0.000 1.227 87 L HN 0.324 nan 8.230 nan 0.000 0.415 88 V N 5.199 125.130 119.914 0.028 0.000 2.294 88 V HA 0.384 4.511 4.120 0.011 0.000 0.272 88 V C -0.137 175.974 176.094 0.028 0.000 1.027 88 V CA -0.571 61.742 62.300 0.021 0.000 0.823 88 V CB 0.838 32.675 31.823 0.024 0.000 1.030 88 V HN 0.803 nan 8.190 nan 0.000 0.457 89 N N 3.773 122.482 118.700 0.015 0.000 2.401 89 N HA 0.196 4.943 4.740 0.011 0.000 0.255 89 N C 0.754 176.263 175.510 -0.000 0.000 1.110 89 N CA -0.203 52.855 53.050 0.013 0.000 0.949 89 N CB 0.531 39.022 38.487 0.006 0.000 1.110 89 N HN 0.717 nan 8.380 nan 0.000 0.490 90 N N 1.777 120.475 118.700 -0.003 0.000 2.266 90 N HA 0.119 4.866 4.740 0.011 0.000 0.217 90 N C -0.382 175.119 175.510 -0.016 0.000 1.211 90 N CA -0.262 52.785 53.050 -0.005 0.000 0.881 90 N CB 0.470 38.960 38.487 0.004 0.000 1.153 90 N HN 0.479 nan 8.380 nan 0.000 0.489 91 A N 0.278 123.070 122.820 -0.046 0.000 2.545 91 A HA 0.526 4.853 4.320 0.011 0.000 0.253 91 A C 0.604 178.167 177.584 -0.034 0.000 1.074 91 A CA 0.739 52.728 52.037 -0.079 0.000 0.760 91 A CB -0.647 18.265 19.000 -0.147 0.000 1.005 91 A HN 0.441 nan 8.150 nan 0.000 0.506 92 G N 0.856 109.651 108.800 -0.009 0.000 2.684 92 G HA2 0.676 4.643 3.960 0.011 0.000 0.290 92 G HA3 0.676 4.643 3.960 0.011 0.000 0.290 92 G C -0.780 174.162 174.900 0.069 0.000 1.425 92 G CA -0.169 44.966 45.100 0.058 0.000 0.822 92 G HN 1.459 nan 8.290 nan 0.000 0.482 93 I N -3.057 117.581 120.570 0.112 0.000 3.095 93 I HA 0.727 4.904 4.170 0.011 0.000 0.310 93 I C -1.218 174.957 176.117 0.097 0.000 1.196 93 I CA -1.121 60.234 61.300 0.092 0.000 0.985 93 I CB 2.503 40.557 38.000 0.089 0.000 1.250 93 I HN 0.375 nan 8.210 nan 0.000 0.446 94 Q N 1.394 121.217 119.800 0.039 0.000 2.528 94 Q HA 0.543 4.890 4.340 0.011 0.000 0.289 94 Q C -1.761 174.316 176.000 0.128 0.000 1.091 94 Q CA -0.901 54.891 55.803 -0.018 0.000 0.797 94 Q CB 3.130 31.737 28.738 -0.218 0.000 1.466 94 Q HN 0.853 nan 8.270 nan 0.000 0.436 95 H N -0.668 118.440 119.070 0.063 0.000 3.163 95 H HA 0.286 4.849 4.556 0.011 0.000 0.322 95 H C -1.650 173.794 175.328 0.193 0.000 1.047 95 H CA -0.025 56.056 56.048 0.053 0.000 1.418 95 H CB 1.206 30.924 29.762 -0.073 0.000 2.016 95 H HN 0.418 nan 8.280 nan 0.000 0.454 96 T N 3.629 117.997 114.554 -0.310 0.000 2.767 96 T HA 0.833 5.190 4.350 0.011 0.000 0.284 96 T C -0.785 173.852 174.700 -0.105 0.000 0.973 96 T CA 0.163 62.234 62.100 -0.049 0.000 0.996 96 T CB 0.955 69.784 68.868 -0.065 0.000 0.927 96 T HN 0.809 nan 8.240 nan 0.000 0.456 97 A N 4.828 127.795 122.820 0.245 0.000 2.594 97 A HA 0.617 4.943 4.320 0.011 0.000 0.301 97 A C -3.280 174.548 177.584 0.407 0.000 1.022 97 A CA -1.432 50.746 52.037 0.236 0.000 0.738 97 A CB 0.482 19.549 19.000 0.112 0.000 1.263 97 A HN 0.515 nan 8.150 nan 0.000 0.409 98 P HA 0.263 nan 4.420 nan 0.000 0.267 98 P C 1.115 178.564 177.300 0.248 0.000 1.200 98 P CA -0.232 62.982 63.100 0.191 0.000 0.772 98 P CB 0.419 32.191 31.700 0.118 0.000 0.855 99 I N 1.854 122.518 120.570 0.158 0.000 2.151 99 I HA -0.279 3.898 4.170 0.011 0.000 0.243 99 I C 2.070 178.266 176.117 0.132 0.000 1.080 99 I CA 1.712 63.087 61.300 0.125 0.000 1.339 99 I CB -0.513 37.503 38.000 0.027 0.000 1.039 99 I HN 0.532 nan 8.210 nan 0.000 0.409 100 E N 0.988 121.243 120.200 0.091 0.000 2.516 100 E HA -0.193 4.163 4.350 0.011 0.000 0.199 100 E C 1.099 177.750 176.600 0.085 0.000 1.069 100 E CA 1.030 57.470 56.400 0.066 0.000 0.876 100 E CB -0.126 29.598 29.700 0.041 0.000 0.843 100 E HN 0.592 nan 8.360 nan 0.000 0.530 101 E N -0.666 119.614 120.200 0.134 0.000 2.541 101 E HA 0.178 4.534 4.350 0.011 0.000 0.219 101 E C -0.642 176.050 176.600 0.154 0.000 0.922 101 E CA -0.490 55.981 56.400 0.118 0.000 1.095 101 E CB 0.225 29.985 29.700 0.098 0.000 1.112 101 E HN 0.043 nan 8.360 nan 0.000 0.516 102 F N 2.884 122.891 119.950 0.095 0.000 2.571 102 F HA 0.062 4.596 4.527 0.011 0.000 0.390 102 F C -1.982 173.870 175.800 0.087 0.000 1.043 102 F CA -1.944 56.141 58.000 0.142 0.000 1.164 102 F CB 0.432 39.539 39.000 0.178 0.000 1.049 102 F HN -0.128 nan 8.300 nan 0.000 0.552 103 P HA -0.040 nan 4.420 nan 0.000 0.266 103 P C 0.876 178.199 177.300 0.038 0.000 1.215 103 P CA 0.034 63.075 63.100 -0.099 0.000 0.763 103 P CB 0.682 32.217 31.700 -0.274 0.000 0.806 104 V N 1.178 121.139 119.914 0.078 0.000 2.370 104 V HA -0.343 3.784 4.120 0.011 0.000 0.252 104 V C 1.137 177.323 176.094 0.153 0.000 1.068 104 V CA 2.264 64.642 62.300 0.132 0.000 1.061 104 V CB -1.252 30.606 31.823 0.059 0.000 0.656 104 V HN 0.303 nan 8.190 nan 0.000 0.455 105 D N 0.475 120.909 120.400 0.057 0.000 2.092 105 D HA -0.136 4.511 4.640 0.011 0.000 0.193 105 D C 2.178 178.505 176.300 0.045 0.000 0.994 105 D CA 1.602 55.623 54.000 0.036 0.000 0.828 105 D CB -0.391 40.394 40.800 -0.025 0.000 0.963 105 D HN 0.357 nan 8.370 nan 0.000 0.450 106 K N 0.362 120.737 120.400 -0.041 0.000 2.032 106 K HA -0.151 4.176 4.320 0.011 0.000 0.209 106 K C 2.004 178.727 176.600 0.205 0.000 1.048 106 K CA 0.752 56.992 56.287 -0.078 0.000 0.927 106 K CB -0.867 31.297 32.500 -0.559 0.000 0.712 106 K HN 0.417 nan 8.250 nan 0.000 0.441 107 W N 2.789 124.214 121.300 0.208 0.000 2.333 107 W HA -0.210 4.457 4.660 0.012 0.000 0.316 107 W C 1.284 177.883 176.519 0.133 0.000 1.215 107 W CA 1.533 59.032 57.345 0.255 0.000 1.278 107 W CB -0.468 29.124 29.460 0.221 0.000 1.154 107 W HN 0.128 nan 8.180 nan 0.000 0.486 108 N N 0.961 119.869 118.700 0.346 0.000 2.166 108 N HA -0.137 4.610 4.740 0.011 0.000 0.186 108 N C 1.895 177.439 175.510 0.057 0.000 1.019 108 N CA 2.190 55.361 53.050 0.201 0.000 0.856 108 N CB -1.008 37.613 38.487 0.223 0.000 0.993 108 N HN 0.222 nan 8.380 nan 0.000 0.426 109 A N 1.046 123.903 122.820 0.061 0.000 1.969 109 A HA -0.031 4.295 4.320 0.011 0.000 0.218 109 A C 2.080 179.673 177.584 0.016 0.000 1.169 109 A CA 0.720 52.782 52.037 0.042 0.000 0.635 109 A CB -0.244 18.784 19.000 0.045 0.000 0.810 109 A HN 0.079 nan 8.150 nan 0.000 0.445 110 I N 0.318 120.881 120.570 -0.012 0.000 2.286 110 I HA -0.161 4.016 4.170 0.011 0.000 0.245 110 I C 2.336 178.381 176.117 -0.119 0.000 1.104 110 I CA 0.971 62.252 61.300 -0.031 0.000 1.397 110 I CB -0.997 36.990 38.000 -0.022 0.000 1.072 110 I HN 0.225 nan 8.210 nan 0.000 0.417 111 I N 1.222 121.643 120.570 -0.248 0.000 2.179 111 I HA -0.215 3.962 4.170 0.011 0.000 0.242 111 I C 2.825 178.888 176.117 -0.089 0.000 1.088 111 I CA 1.476 62.629 61.300 -0.246 0.000 1.357 111 I CB -1.505 36.307 38.000 -0.312 0.000 1.051 111 I HN 0.098 nan 8.210 nan 0.000 0.409 112 A N 0.699 123.501 122.820 -0.030 0.000 1.883 112 A HA -0.217 4.110 4.320 0.011 0.000 0.217 112 A C 2.336 179.945 177.584 0.042 0.000 1.186 112 A CA 1.744 53.803 52.037 0.036 0.000 0.624 112 A CB -0.821 18.214 19.000 0.059 0.000 0.822 112 A HN 0.373 nan 8.150 nan 0.000 0.444 113 L N -0.297 120.938 121.223 0.020 0.000 2.071 113 L HA 0.019 4.366 4.340 0.011 0.000 0.201 113 L C 1.792 178.664 176.870 0.003 0.000 1.076 113 L CA 1.916 56.767 54.840 0.018 0.000 0.755 113 L CB -0.635 41.437 42.059 0.021 0.000 0.915 113 L HN 0.281 nan 8.230 nan 0.000 0.445 114 N N -0.748 117.948 118.700 -0.007 0.000 2.309 114 N HA -0.115 4.632 4.740 0.011 0.000 0.182 114 N C 1.491 176.971 175.510 -0.049 0.000 1.018 114 N CA 1.462 54.499 53.050 -0.021 0.000 0.876 114 N CB 0.007 38.483 38.487 -0.017 0.000 0.972 114 N HN 0.310 nan 8.380 nan 0.000 0.434 115 L N -0.613 120.576 121.223 -0.055 0.000 2.614 115 L HA 0.292 4.639 4.340 0.011 0.000 0.185 115 L C 1.850 178.710 176.870 -0.016 0.000 1.098 115 L CA 0.959 55.765 54.840 -0.056 0.000 0.852 115 L CB -0.830 41.170 42.059 -0.099 0.000 1.213 115 L HN -0.164 nan 8.230 nan 0.000 0.491 116 S N 0.596 116.293 115.700 -0.004 0.000 2.383 116 S HA -0.143 4.333 4.470 0.011 0.000 0.229 116 S C 2.028 176.680 174.600 0.086 0.000 1.030 116 S CA 1.248 59.470 58.200 0.035 0.000 1.002 116 S CB -0.579 62.678 63.200 0.094 0.000 0.829 116 S HN 0.616 nan 8.310 nan 0.000 0.467 117 A N 1.153 124.034 122.820 0.101 0.000 1.902 117 A HA -0.046 4.281 4.320 0.011 0.000 0.217 117 A C 2.283 179.911 177.584 0.074 0.000 1.181 117 A CA 1.496 53.604 52.037 0.117 0.000 0.623 117 A CB -0.853 18.183 19.000 0.059 0.000 0.818 117 A HN 0.365 nan 8.150 nan 0.000 0.443 118 V N -0.860 119.081 119.914 0.045 0.000 2.594 118 V HA -0.229 3.898 4.120 0.011 0.000 0.253 118 V C 2.217 178.340 176.094 0.049 0.000 1.069 118 V CA 1.984 64.304 62.300 0.032 0.000 1.082 118 V CB -1.084 30.746 31.823 0.012 0.000 0.680 118 V HN 0.658 nan 8.190 nan 0.000 0.469 119 F N 0.934 120.808 119.950 -0.126 0.000 2.118 119 F HA -0.077 4.456 4.527 0.011 0.000 0.293 119 F C 2.571 178.285 175.800 -0.143 0.000 1.102 119 F CA 1.745 59.635 58.000 -0.183 0.000 1.247 119 F CB -0.676 38.136 39.000 -0.314 0.000 1.017 119 F HN 0.190 nan 8.300 nan 0.000 0.475 120 H N -0.006 118.861 119.070 -0.339 0.000 2.353 120 H HA -0.008 4.555 4.556 0.011 0.000 0.300 120 H C 2.523 177.712 175.328 -0.231 0.000 1.090 120 H CA 1.243 57.043 56.048 -0.413 0.000 1.327 120 H CB -1.209 28.464 29.762 -0.149 0.000 1.383 120 H HN 0.467 nan 8.280 nan 0.000 0.508 121 G N -0.199 108.608 108.800 0.013 0.000 2.422 121 G HA2 -0.228 3.739 3.960 0.011 0.000 0.218 121 G HA3 -0.228 3.739 3.960 0.011 0.000 0.218 121 G C 1.799 176.681 174.900 -0.031 0.000 1.146 121 G CA 1.336 46.454 45.100 0.030 0.000 0.769 121 G HN 0.356 nan 8.290 nan 0.000 0.547 122 T N 1.329 115.839 114.554 -0.073 0.000 2.851 122 T HA 0.154 4.510 4.350 0.011 0.000 0.262 122 T C 2.812 177.442 174.700 -0.116 0.000 1.043 122 T CA 1.136 63.191 62.100 -0.076 0.000 1.140 122 T CB -0.245 68.594 68.868 -0.049 0.000 0.872 122 T HN 0.339 nan 8.240 nan 0.000 0.446 123 A N 1.183 123.872 122.820 -0.219 0.000 2.019 123 A HA 0.194 4.520 4.320 0.011 0.000 0.219 123 A C 2.422 179.928 177.584 -0.131 0.000 1.164 123 A CA 1.712 53.618 52.037 -0.219 0.000 0.644 123 A CB -0.676 18.073 19.000 -0.417 0.000 0.805 123 A HN 0.499 nan 8.150 nan 0.000 0.449 124 A N -1.136 121.619 122.820 -0.109 0.000 2.095 124 A HA 0.518 4.845 4.320 0.011 0.000 0.212 124 A C 2.205 179.747 177.584 -0.070 0.000 1.162 124 A CA 1.189 53.179 52.037 -0.079 0.000 0.753 124 A CB -0.417 18.543 19.000 -0.067 0.000 0.840 124 A HN 0.844 nan 8.150 nan 0.000 0.468 125 A N -0.299 122.481 122.820 -0.067 0.000 2.030 125 A HA 0.248 4.574 4.320 0.011 0.000 0.215 125 A C 1.985 179.537 177.584 -0.053 0.000 1.164 125 A CA 0.596 52.597 52.037 -0.061 0.000 0.697 125 A CB -0.401 18.567 19.000 -0.053 0.000 0.827 125 A HN 0.400 nan 8.150 nan 0.000 0.457 126 L N -0.216 120.973 121.223 -0.056 0.000 1.970 126 L HA -0.159 4.188 4.340 0.011 0.000 0.212 126 L C -0.388 176.459 176.870 -0.039 0.000 1.071 126 L CA 1.914 56.725 54.840 -0.049 0.000 0.751 126 L CB -1.561 40.469 42.059 -0.049 0.000 0.889 126 L HN 0.204 nan 8.230 nan 0.000 0.432 127 P HA -0.240 nan 4.420 nan 0.000 0.217 127 P C 1.776 179.061 177.300 -0.025 0.000 1.158 127 P CA 1.751 64.833 63.100 -0.029 0.000 0.887 127 P CB -0.024 31.656 31.700 -0.033 0.000 0.792 128 I N -2.132 118.421 120.570 -0.029 0.000 2.208 128 I HA -0.263 3.914 4.170 0.011 0.000 0.245 128 I C 2.362 178.477 176.117 -0.004 0.000 1.097 128 I CA 1.661 62.948 61.300 -0.021 0.000 1.363 128 I CB -0.552 37.429 38.000 -0.031 0.000 1.051 128 I HN -0.045 nan 8.210 nan 0.000 0.413 129 M N -0.481 119.114 119.600 -0.008 0.000 2.200 129 M HA -0.193 4.293 4.480 0.011 0.000 0.265 129 M C 2.327 178.629 176.300 0.003 0.000 1.066 129 M CA 1.604 56.906 55.300 0.005 0.000 1.127 129 M CB -0.464 32.116 32.600 -0.033 0.000 1.379 129 M HN 0.193 nan 8.290 nan 0.000 0.420 130 Q N 0.586 120.379 119.800 -0.012 0.000 2.061 130 Q HA -0.189 4.158 4.340 0.011 0.000 0.204 130 Q C 2.127 178.129 176.000 0.004 0.000 0.984 130 Q CA 1.643 57.440 55.803 -0.010 0.000 0.846 130 Q CB -0.093 28.636 28.738 -0.015 0.000 0.902 130 Q HN 0.355 nan 8.270 nan 0.000 0.421 131 K N 0.337 120.740 120.400 0.004 0.000 2.097 131 K HA -0.200 4.127 4.320 0.011 0.000 0.206 131 K C 2.000 178.613 176.600 0.021 0.000 1.049 131 K CA 1.362 57.653 56.287 0.007 0.000 0.933 131 K CB 0.068 32.568 32.500 0.000 0.000 0.717 131 K HN 0.267 nan 8.250 nan 0.000 0.442 132 Q N -1.203 118.619 119.800 0.037 0.000 2.167 132 Q HA -0.065 4.281 4.340 0.011 0.000 0.202 132 Q C 1.029 177.083 176.000 0.090 0.000 0.970 132 Q CA 1.074 56.916 55.803 0.065 0.000 0.855 132 Q CB 0.205 29.006 28.738 0.104 0.000 0.911 132 Q HN 0.641 nan 8.270 nan 0.000 0.438 133 G N -0.124 108.726 108.800 0.084 0.000 2.157 133 G HA2 -0.232 3.735 3.960 0.011 0.000 0.248 133 G HA3 -0.232 3.735 3.960 0.011 0.000 0.248 133 G C -0.624 174.381 174.900 0.175 0.000 0.979 133 G CA 0.338 45.493 45.100 0.093 0.000 0.650 133 G HN 0.315 nan 8.290 nan 0.000 0.529 134 W N -0.093 121.191 121.300 -0.028 0.000 3.363 134 W HA 0.578 5.242 4.660 0.007 0.000 0.306 134 W C -0.396 176.103 176.519 -0.034 0.000 1.253 134 W CA -0.156 57.170 57.345 -0.031 0.000 1.195 134 W CB 1.221 30.663 29.460 -0.031 0.000 1.366 134 W HN 1.080 nan 8.180 nan 0.000 0.551 135 G N 4.030 112.281 108.800 -0.916 0.000 2.547 135 G HA2 0.597 4.564 3.960 0.011 0.000 0.291 135 G HA3 0.597 4.564 3.960 0.011 0.000 0.291 135 G C -2.189 172.294 174.900 -0.696 0.000 1.471 135 G CA -1.001 43.757 45.100 -0.570 0.000 0.798 135 G HN 0.294 nan 8.290 nan 0.000 0.504 136 R N 0.647 120.940 120.500 -0.345 0.000 2.518 136 R HA 0.355 4.702 4.340 0.011 0.000 0.296 136 R C -1.131 175.085 176.300 -0.140 0.000 1.080 136 R CA -0.721 55.217 56.100 -0.271 0.000 0.922 136 R CB 1.584 31.770 30.300 -0.191 0.000 1.184 136 R HN 0.431 nan 8.270 nan 0.000 0.445 137 I N 5.538 126.027 120.570 -0.135 0.000 2.339 137 I HA 0.451 4.628 4.170 0.011 0.000 0.290 137 I C 0.349 176.422 176.117 -0.073 0.000 0.994 137 I CA -0.617 60.633 61.300 -0.084 0.000 1.191 137 I CB 1.396 39.350 38.000 -0.077 0.000 1.343 137 I HN 0.474 nan 8.210 nan 0.000 0.458 138 I N 6.383 126.925 120.570 -0.048 0.000 2.466 138 I HA 0.297 4.474 4.170 0.011 0.000 0.279 138 I C 0.004 176.104 176.117 -0.028 0.000 1.033 138 I CA -0.391 60.886 61.300 -0.039 0.000 1.123 138 I CB 0.888 38.873 38.000 -0.026 0.000 1.237 138 I HN 0.495 nan 8.210 nan 0.000 0.460 139 N N 6.497 125.176 118.700 -0.036 0.000 2.518 139 N HA 0.498 5.245 4.740 0.011 0.000 0.283 139 N C -0.672 174.815 175.510 -0.039 0.000 1.119 139 N CA -0.535 52.494 53.050 -0.035 0.000 0.983 139 N CB 1.794 40.255 38.487 -0.045 0.000 1.139 139 N HN 0.444 nan 8.380 nan 0.000 0.465 140 I N 2.377 122.927 120.570 -0.033 0.000 2.337 140 I HA 0.278 4.455 4.170 0.011 0.000 0.285 140 I C 0.578 176.662 176.117 -0.056 0.000 1.041 140 I CA -0.184 61.096 61.300 -0.034 0.000 1.199 140 I CB 0.906 38.901 38.000 -0.010 0.000 1.370 140 I HN 0.618 nan 8.210 nan 0.000 0.470 141 A N 4.918 127.684 122.820 -0.089 0.000 3.770 141 A HA 0.847 5.174 4.320 0.011 0.000 0.186 141 A C 0.349 177.844 177.584 -0.148 0.000 1.796 141 A CA 0.382 52.337 52.037 -0.137 0.000 1.822 141 A CB 0.800 19.703 19.000 -0.163 0.000 1.392 141 A HN 0.627 nan 8.150 nan 0.000 0.461 142 S N -4.570 111.004 115.700 -0.209 0.000 2.663 142 S HA 0.457 4.934 4.470 0.011 0.000 0.264 142 S C 0.417 174.777 174.600 -0.400 0.000 1.112 142 S CA 0.761 58.805 58.200 -0.260 0.000 0.823 142 S CB 0.270 63.367 63.200 -0.173 0.000 1.111 142 S HN 1.926 nan 8.310 nan 0.000 0.476 143 A N 0.094 122.507 122.820 -0.679 0.000 2.168 143 A HA 0.133 4.460 4.320 0.011 0.000 0.215 143 A C 1.363 178.524 177.584 -0.704 0.000 1.152 143 A CA 1.490 52.982 52.037 -0.908 0.000 0.716 143 A CB -1.222 16.695 19.000 -1.805 0.000 0.794 143 A HN 0.860 nan 8.150 nan 0.000 0.465 144 H N -1.443 117.390 119.070 -0.394 0.000 2.547 144 H HA 0.139 4.702 4.556 0.012 0.000 0.266 144 H C 2.005 177.311 175.328 -0.037 0.000 0.988 144 H CA 0.340 56.297 56.048 -0.150 0.000 1.147 144 H CB 0.320 30.042 29.762 -0.066 0.000 1.365 144 H HN 0.502 nan 8.280 nan 0.000 0.589 145 G N -0.543 108.170 108.800 -0.146 0.000 2.838 145 G HA2 0.022 3.989 3.960 0.011 0.000 0.210 145 G HA3 0.022 3.989 3.960 0.011 0.000 0.210 145 G C 1.138 175.577 174.900 -0.768 0.000 1.153 145 G CA 0.062 44.976 45.100 -0.309 0.000 0.778 145 G HN 0.254 nan 8.290 nan 0.000 0.539 146 L N -0.324 120.641 121.223 -0.430 0.000 2.515 146 L HA 0.290 4.637 4.340 0.011 0.000 0.202 146 L C 0.912 177.745 176.870 -0.063 0.000 1.056 146 L CA 0.134 54.769 54.840 -0.342 0.000 0.847 146 L CB 0.181 42.092 42.059 -0.246 0.000 1.131 146 L HN 0.104 nan 8.230 nan 0.000 0.484 147 V N -3.190 116.745 119.914 0.035 0.000 3.145 147 V HA 0.949 5.076 4.120 0.011 0.000 0.311 147 V C -0.457 175.801 176.094 0.273 0.000 1.238 147 V CA -0.712 61.686 62.300 0.164 0.000 1.066 147 V CB 1.348 33.250 31.823 0.132 0.000 1.144 147 V HN 0.005 nan 8.190 nan 0.000 0.465 148 A N -0.292 122.684 122.820 0.260 0.000 2.437 148 A HA 0.986 5.313 4.320 0.011 0.000 0.292 148 A C -0.343 177.448 177.584 0.344 0.000 1.173 148 A CA -0.540 51.667 52.037 0.283 0.000 0.785 148 A CB 1.741 20.803 19.000 0.104 0.000 1.351 148 A HN 1.078 nan 8.150 nan 0.000 0.431 149 S N -1.518 114.338 115.700 0.260 0.000 2.618 149 S HA 0.585 5.061 4.470 0.011 0.000 0.277 149 S C -0.611 174.058 174.600 0.116 0.000 1.138 149 S CA -0.496 57.847 58.200 0.239 0.000 0.844 149 S CB 1.610 65.029 63.200 0.364 0.000 1.127 149 S HN 0.758 nan 8.310 nan 0.000 0.474 150 V N 3.043 123.026 119.914 0.115 0.000 2.924 150 V HA 0.183 4.310 4.120 0.011 0.000 0.305 150 V C 0.466 176.608 176.094 0.079 0.000 1.073 150 V CA -0.213 62.137 62.300 0.083 0.000 1.098 150 V CB 0.108 31.981 31.823 0.083 0.000 1.000 150 V HN 0.997 nan 8.190 nan 0.000 0.484 151 N N 1.991 120.736 118.700 0.076 0.000 2.693 151 N HA -0.206 4.541 4.740 0.011 0.000 0.249 151 N C 0.211 175.795 175.510 0.125 0.000 1.119 151 N CA 1.241 54.361 53.050 0.116 0.000 0.717 151 N CB -0.890 37.680 38.487 0.138 0.000 1.071 151 N HN 0.837 nan 8.380 nan 0.000 0.555 152 K N -0.547 119.864 120.400 0.019 0.000 2.972 152 K HA 0.182 4.509 4.320 0.011 0.000 0.209 152 K C 1.243 177.773 176.600 -0.117 0.000 1.128 152 K CA 0.373 56.657 56.287 -0.006 0.000 1.024 152 K CB 0.586 33.059 32.500 -0.045 0.000 0.754 152 K HN 0.260 nan 8.250 nan 0.000 0.454 153 S N 0.746 116.291 115.700 -0.259 0.000 2.389 153 S HA -0.338 4.139 4.470 0.011 0.000 0.229 153 S C 2.256 176.741 174.600 -0.192 0.000 1.048 153 S CA 1.579 59.650 58.200 -0.216 0.000 1.117 153 S CB -0.498 62.567 63.200 -0.225 0.000 1.020 153 S HN 0.375 nan 8.310 nan 0.000 0.430 154 A N 0.777 123.369 122.820 -0.381 0.000 1.892 154 A HA -0.116 4.211 4.320 0.011 0.000 0.218 154 A C 2.129 179.564 177.584 -0.249 0.000 1.188 154 A CA 1.865 53.626 52.037 -0.460 0.000 0.631 154 A CB -1.393 17.453 19.000 -0.257 0.000 0.822 154 A HN 0.737 nan 8.150 nan 0.000 0.447 155 Y N 0.222 120.406 120.300 -0.193 0.000 2.114 155 Y HA -0.181 4.376 4.550 0.011 0.000 0.284 155 Y C 2.429 178.262 175.900 -0.111 0.000 1.143 155 Y CA 1.945 59.976 58.100 -0.116 0.000 1.135 155 Y CB -0.100 38.326 38.460 -0.056 0.000 0.980 155 Y HN 0.089 nan 8.280 nan 0.000 0.499 156 V N 0.309 120.184 119.914 -0.065 0.000 2.490 156 V HA -0.322 3.805 4.120 0.011 0.000 0.250 156 V C 2.481 178.467 176.094 -0.180 0.000 1.061 156 V CA 1.557 63.786 62.300 -0.118 0.000 1.064 156 V CB -1.380 30.375 31.823 -0.113 0.000 0.670 156 V HN 0.582 nan 8.190 nan 0.000 0.461 157 A N 0.218 122.922 122.820 -0.194 0.000 1.840 157 A HA -0.035 4.292 4.320 0.011 0.000 0.214 157 A C 2.482 179.979 177.584 -0.145 0.000 1.198 157 A CA 1.861 53.797 52.037 -0.169 0.000 0.608 157 A CB -0.999 17.923 19.000 -0.129 0.000 0.839 157 A HN 0.531 nan 8.150 nan 0.000 0.443 158 A N -0.333 122.349 122.820 -0.230 0.000 1.892 158 A HA -0.219 4.107 4.320 0.011 0.000 0.218 158 A C 2.090 179.576 177.584 -0.163 0.000 1.188 158 A CA 2.125 54.039 52.037 -0.206 0.000 0.631 158 A CB -0.451 18.413 19.000 -0.226 0.000 0.822 158 A HN 0.345 nan 8.150 nan 0.000 0.447 159 K N -0.827 119.444 120.400 -0.215 0.000 2.097 159 K HA -0.154 4.173 4.320 0.011 0.000 0.206 159 K C 1.830 178.382 176.600 -0.080 0.000 1.049 159 K CA 1.812 57.974 56.287 -0.208 0.000 0.933 159 K CB -0.635 31.667 32.500 -0.329 0.000 0.717 159 K HN 0.703 nan 8.250 nan 0.000 0.442 160 H N -0.459 118.512 119.070 -0.165 0.000 2.389 160 H HA -0.020 4.544 4.556 0.012 0.000 0.299 160 H C 2.044 177.310 175.328 -0.103 0.000 1.081 160 H CA 1.526 57.505 56.048 -0.116 0.000 1.345 160 H CB -0.524 29.187 29.762 -0.084 0.000 1.393 160 H HN 0.348 nan 8.280 nan 0.000 0.520 161 G N -0.073 108.734 108.800 0.012 0.000 2.440 161 G HA2 -0.230 3.736 3.960 0.011 0.000 0.218 161 G HA3 -0.230 3.736 3.960 0.011 0.000 0.218 161 G C 1.898 176.762 174.900 -0.059 0.000 1.154 161 G CA 1.177 46.256 45.100 -0.036 0.000 0.767 161 G HN 0.301 nan 8.290 nan 0.000 0.552 162 V N 0.645 120.514 119.914 -0.075 0.000 2.231 162 V HA -0.234 3.893 4.120 0.011 0.000 0.248 162 V C 3.094 179.139 176.094 -0.081 0.000 1.054 162 V CA 1.874 64.128 62.300 -0.077 0.000 1.015 162 V CB -0.656 31.110 31.823 -0.095 0.000 0.638 162 V HN 0.267 nan 8.190 nan 0.000 0.444 163 V N 0.803 120.651 119.914 -0.110 0.000 2.282 163 V HA -0.270 3.857 4.120 0.011 0.000 0.249 163 V C 2.617 178.656 176.094 -0.092 0.000 1.057 163 V CA 2.401 64.628 62.300 -0.122 0.000 1.032 163 V CB -1.644 30.065 31.823 -0.190 0.000 0.645 163 V HN 0.633 nan 8.190 nan 0.000 0.447 164 G N -0.743 108.010 108.800 -0.079 0.000 2.418 164 G HA2 -0.248 3.718 3.960 0.011 0.000 0.217 164 G HA3 -0.248 3.718 3.960 0.011 0.000 0.217 164 G C 1.668 176.538 174.900 -0.050 0.000 1.158 164 G CA 1.001 46.066 45.100 -0.058 0.000 0.771 164 G HN 0.469 nan 8.290 nan 0.000 0.545 165 L N 0.563 121.757 121.223 -0.049 0.000 2.131 165 L HA -0.082 4.265 4.340 0.011 0.000 0.210 165 L C 2.932 179.786 176.870 -0.027 0.000 1.092 165 L CA 1.741 56.562 54.840 -0.032 0.000 0.759 165 L CB -0.335 41.710 42.059 -0.023 0.000 0.903 165 L HN 0.212 nan 8.230 nan 0.000 0.435 166 T N -0.289 114.239 114.554 -0.043 0.000 2.821 166 T HA -0.183 4.174 4.350 0.011 0.000 0.267 166 T C 1.790 176.462 174.700 -0.048 0.000 1.046 166 T CA 1.450 63.522 62.100 -0.048 0.000 1.139 166 T CB -0.021 68.810 68.868 -0.062 0.000 0.871 166 T HN 0.376 nan 8.240 nan 0.000 0.454 167 K N 0.614 120.985 120.400 -0.049 0.000 2.001 167 K HA -0.027 4.300 4.320 0.011 0.000 0.208 167 K C 2.355 178.933 176.600 -0.037 0.000 1.048 167 K CA 0.957 57.217 56.287 -0.045 0.000 0.932 167 K CB -0.554 31.919 32.500 -0.046 0.000 0.715 167 K HN 0.117 nan 8.250 nan 0.000 0.437 168 V N 1.685 121.581 119.914 -0.030 0.000 2.252 168 V HA -0.300 3.827 4.120 0.011 0.000 0.249 168 V C 2.216 178.299 176.094 -0.018 0.000 1.056 168 V CA 2.352 64.639 62.300 -0.021 0.000 1.022 168 V CB -0.906 30.909 31.823 -0.013 0.000 0.641 168 V HN 0.425 nan 8.190 nan 0.000 0.445 169 T N 0.341 114.885 114.554 -0.016 0.000 2.737 169 T HA -0.249 4.108 4.350 0.011 0.000 0.269 169 T C 1.973 176.649 174.700 -0.040 0.000 1.040 169 T CA 1.845 63.932 62.100 -0.021 0.000 1.142 169 T CB -0.462 68.392 68.868 -0.023 0.000 0.861 169 T HN 0.613 nan 8.240 nan 0.000 0.456 170 A N 0.827 123.619 122.820 -0.047 0.000 1.897 170 A HA 0.139 4.466 4.320 0.011 0.000 0.215 170 A C 2.288 179.843 177.584 -0.048 0.000 1.181 170 A CA 0.916 52.919 52.037 -0.057 0.000 0.620 170 A CB -0.653 18.311 19.000 -0.060 0.000 0.821 170 A HN 0.471 nan 8.150 nan 0.000 0.443 171 L N -0.947 120.253 121.223 -0.038 0.000 2.141 171 L HA -0.126 4.221 4.340 0.011 0.000 0.209 171 L C 2.451 179.304 176.870 -0.028 0.000 1.094 171 L CA 1.305 56.127 54.840 -0.031 0.000 0.763 171 L CB -0.389 41.654 42.059 -0.026 0.000 0.908 171 L HN 0.443 nan 8.230 nan 0.000 0.437 172 E N 0.108 120.293 120.200 -0.025 0.000 2.274 172 E HA -0.135 4.222 4.350 0.011 0.000 0.194 172 E C 0.787 177.371 176.600 -0.027 0.000 0.996 172 E CA 0.797 57.185 56.400 -0.020 0.000 0.840 172 E CB 0.209 29.902 29.700 -0.012 0.000 0.772 172 E HN 0.473 nan 8.360 nan 0.000 0.491 173 N N -0.679 117.998 118.700 -0.039 0.000 2.170 173 N HA 0.171 4.918 4.740 0.011 0.000 0.222 173 N C -0.810 174.666 175.510 -0.057 0.000 1.218 173 N CA 0.006 53.027 53.050 -0.049 0.000 0.889 173 N CB 1.260 39.709 38.487 -0.063 0.000 1.083 173 N HN -0.011 nan 8.380 nan 0.000 0.520 174 A N 0.197 122.986 122.820 -0.051 0.000 2.540 174 A HA 0.450 4.777 4.320 0.011 0.000 0.239 174 A C 1.625 179.183 177.584 -0.043 0.000 1.061 174 A CA 0.937 52.943 52.037 -0.052 0.000 0.758 174 A CB -0.479 18.496 19.000 -0.042 0.000 0.991 174 A HN 0.497 nan 8.150 nan 0.000 0.502 175 G N 1.807 110.580 108.800 -0.045 0.000 2.268 175 G HA2 -0.290 3.677 3.960 0.011 0.000 0.240 175 G HA3 -0.290 3.677 3.960 0.011 0.000 0.240 175 G C 0.932 175.816 174.900 -0.027 0.000 1.010 175 G CA 0.725 45.807 45.100 -0.031 0.000 0.618 175 G HN 0.786 nan 8.290 nan 0.000 0.516 176 K N 0.770 121.148 120.400 -0.038 0.000 2.525 176 K HA 0.376 4.702 4.320 0.011 0.000 0.192 176 K C 1.878 178.459 176.600 -0.032 0.000 1.029 176 K CA 0.740 57.009 56.287 -0.030 0.000 1.029 176 K CB -0.068 32.411 32.500 -0.036 0.000 0.814 176 K HN 1.389 nan 8.250 nan 0.000 0.503 177 G N 1.421 110.185 108.800 -0.061 0.000 2.157 177 G HA2 -0.246 3.720 3.960 0.011 0.000 0.239 177 G HA3 -0.246 3.720 3.960 0.011 0.000 0.239 177 G C 0.078 174.813 174.900 -0.276 0.000 0.982 177 G CA -0.235 44.817 45.100 -0.080 0.000 0.650 177 G HN 0.223 nan 8.290 nan 0.000 0.527 178 I N 1.445 121.868 120.570 -0.244 0.000 2.493 178 I HA 0.671 4.847 4.170 0.011 0.000 0.298 178 I C 0.517 176.477 176.117 -0.260 0.000 0.998 178 I CA -0.259 60.853 61.300 -0.312 0.000 1.137 178 I CB 2.260 40.143 38.000 -0.195 0.000 1.310 178 I HN 0.273 nan 8.210 nan 0.000 0.445 179 T N 1.639 116.021 114.554 -0.288 0.000 2.903 179 T HA 0.536 4.893 4.350 0.011 0.000 0.299 179 T C -1.185 173.414 174.700 -0.169 0.000 1.093 179 T CA -0.764 61.211 62.100 -0.208 0.000 1.002 179 T CB 1.762 70.497 68.868 -0.221 0.000 1.127 179 T HN 0.705 nan 8.240 nan 0.000 0.488 180 C N 3.721 122.947 119.300 -0.122 0.000 2.432 180 C HA 0.752 5.219 4.460 0.011 0.000 0.334 180 C C -1.063 173.878 174.990 -0.081 0.000 1.155 180 C CA -0.422 58.538 59.018 -0.096 0.000 1.335 180 C CB -0.485 27.209 27.740 -0.077 0.000 1.964 180 C HN 0.945 nan 8.230 nan 0.000 0.444 181 N N 2.763 121.418 118.700 -0.075 0.000 2.469 181 N HA 0.787 5.534 4.740 0.011 0.000 0.286 181 N C -1.061 174.414 175.510 -0.058 0.000 1.275 181 N CA -0.446 52.567 53.050 -0.062 0.000 0.790 181 N CB 2.173 40.628 38.487 -0.052 0.000 1.446 181 N HN 0.816 nan 8.380 nan 0.000 0.501 182 A N 1.045 123.829 122.820 -0.060 0.000 2.319 182 A HA 0.496 4.823 4.320 0.011 0.000 0.310 182 A C -0.331 177.214 177.584 -0.064 0.000 1.152 182 A CA -0.638 51.359 52.037 -0.066 0.000 0.783 182 A CB 0.434 19.381 19.000 -0.088 0.000 1.184 182 A HN 0.510 nan 8.150 nan 0.000 0.474 183 I N 1.695 122.235 120.570 -0.051 0.000 2.471 183 I HA 0.101 4.278 4.170 0.011 0.000 0.286 183 I C -0.259 175.810 176.117 -0.079 0.000 1.079 183 I CA 0.079 61.352 61.300 -0.045 0.000 1.398 183 I CB 0.731 38.719 38.000 -0.020 0.000 1.403 183 I HN 0.573 nan 8.210 nan 0.000 0.530 184 C N 8.693 127.931 119.300 -0.105 0.000 2.357 184 C HA 0.348 4.815 4.460 0.011 0.000 0.300 184 C C -2.067 172.814 174.990 -0.181 0.000 1.074 184 C CA -1.359 57.559 59.018 -0.167 0.000 1.566 184 C CB 0.279 27.891 27.740 -0.213 0.000 1.791 184 C HN 0.521 nan 8.230 nan 0.000 0.415 185 P HA 0.371 nan 4.420 nan 0.000 0.276 185 P C 0.429 177.598 177.300 -0.219 0.000 1.244 185 P CA 0.380 63.417 63.100 -0.105 0.000 0.801 185 P CB 0.889 32.582 31.700 -0.012 0.000 1.006 186 G N -0.439 108.286 108.800 -0.125 0.000 2.882 186 G HA2 0.224 4.191 3.960 0.011 0.000 0.164 186 G HA3 0.224 4.191 3.960 0.011 0.000 0.164 186 G C -1.060 173.926 174.900 0.143 0.000 1.429 186 G CA -0.840 44.155 45.100 -0.175 0.000 1.059 186 G HN 0.417 nan 8.290 nan 0.000 0.581 187 W N -0.324 121.257 121.300 0.468 0.000 2.264 187 W HA 0.436 5.102 4.660 0.011 0.000 0.331 187 W C -0.267 176.522 176.519 0.449 0.000 1.364 187 W CA -0.511 57.107 57.345 0.455 0.000 1.253 187 W CB 0.745 30.466 29.460 0.435 0.000 1.215 187 W HN 0.025 nan 8.180 nan 0.000 0.561 188 V N 4.218 124.530 119.914 0.663 0.000 2.709 188 V HA 0.265 4.391 4.120 0.011 0.000 0.308 188 V C 0.223 176.379 176.094 0.103 0.000 1.062 188 V CA -1.452 61.066 62.300 0.364 0.000 0.901 188 V CB 1.913 33.872 31.823 0.227 0.000 1.003 188 V HN 0.453 nan 8.190 nan 0.000 0.425 189 R N 2.202 122.551 120.500 -0.251 0.000 4.559 189 R HA 0.173 4.520 4.340 0.011 0.000 0.177 189 R C 0.251 176.410 176.300 -0.234 0.000 1.875 189 R CA 0.062 55.813 56.100 -0.582 0.000 1.509 189 R CB -0.542 29.287 30.300 -0.784 0.000 1.395 189 R HN 0.840 nan 8.270 nan 0.000 0.830 190 T N 1.960 116.453 114.554 -0.102 0.000 2.868 190 T HA 0.078 4.435 4.350 0.011 0.000 0.292 190 T C -1.548 173.122 174.700 -0.050 0.000 1.028 190 T CA -1.455 60.626 62.100 -0.031 0.000 1.059 190 T CB 1.341 70.235 68.868 0.043 0.000 0.991 190 T HN 0.171 nan 8.240 nan 0.000 0.531 191 P HA -0.147 nan 4.420 nan 0.000 0.213 191 P C 1.779 179.064 177.300 -0.025 0.000 1.176 191 P CA 1.326 64.411 63.100 -0.025 0.000 0.919 191 P CB -0.211 31.487 31.700 -0.002 0.000 0.791 192 L N -2.480 118.740 121.223 -0.006 0.000 2.089 192 L HA -0.182 4.165 4.340 0.011 0.000 0.213 192 L C 2.164 179.021 176.870 -0.021 0.000 1.079 192 L CA 1.687 56.524 54.840 -0.005 0.000 0.758 192 L CB -2.014 40.051 42.059 0.010 0.000 0.891 192 L HN -0.137 nan 8.230 nan 0.000 0.433 193 V N -0.304 119.595 119.914 -0.024 0.000 2.270 193 V HA -0.193 3.934 4.120 0.011 0.000 0.245 193 V C 2.747 178.773 176.094 -0.113 0.000 1.043 193 V CA 1.768 64.028 62.300 -0.066 0.000 1.014 193 V CB -0.646 31.142 31.823 -0.058 0.000 0.645 193 V HN 0.399 nan 8.190 nan 0.000 0.447 194 E N 0.484 120.608 120.200 -0.127 0.000 2.169 194 E HA -0.291 4.066 4.350 0.011 0.000 0.202 194 E C 2.217 178.768 176.600 -0.082 0.000 1.016 194 E CA 1.693 58.017 56.400 -0.125 0.000 0.817 194 E CB -0.236 29.397 29.700 -0.111 0.000 0.736 194 E HN 0.582 nan 8.360 nan 0.000 0.462 195 K N 0.011 120.373 120.400 -0.063 0.000 2.228 195 K HA -0.063 4.264 4.320 0.011 0.000 0.202 195 K C 2.246 178.816 176.600 -0.050 0.000 1.051 195 K CA 0.622 56.881 56.287 -0.047 0.000 0.960 195 K CB 0.043 32.522 32.500 -0.035 0.000 0.743 195 K HN 0.179 nan 8.250 nan 0.000 0.458 196 Q N 0.388 120.150 119.800 -0.064 0.000 2.119 196 Q HA -0.091 4.256 4.340 0.011 0.000 0.201 196 Q C 1.945 177.904 176.000 -0.069 0.000 0.972 196 Q CA 1.108 56.870 55.803 -0.069 0.000 0.847 196 Q CB -0.061 28.618 28.738 -0.098 0.000 0.903 196 Q HN 0.347 nan 8.270 nan 0.000 0.433 197 I N 0.589 121.115 120.570 -0.073 0.000 2.546 197 I HA -0.189 3.988 4.170 0.011 0.000 0.255 197 I C 1.683 177.779 176.117 -0.034 0.000 1.163 197 I CA 1.042 62.312 61.300 -0.050 0.000 1.457 197 I CB -0.023 37.956 38.000 -0.034 0.000 1.092 197 I HN 0.201 nan 8.210 nan 0.000 0.434 198 E N 0.600 120.778 120.200 -0.037 0.000 2.400 198 E HA 0.050 4.407 4.350 0.011 0.000 0.195 198 E C 2.239 178.824 176.600 -0.024 0.000 1.012 198 E CA 0.580 56.963 56.400 -0.027 0.000 0.875 198 E CB 0.157 29.840 29.700 -0.028 0.000 0.859 198 E HN 0.431 nan 8.360 nan 0.000 0.498 199 A N 1.189 123.992 122.820 -0.029 0.000 1.841 199 A HA -0.159 4.167 4.320 0.011 0.000 0.214 199 A C 1.993 179.564 177.584 -0.022 0.000 1.195 199 A CA 1.124 53.147 52.037 -0.024 0.000 0.611 199 A CB -0.367 18.616 19.000 -0.028 0.000 0.835 199 A HN 0.100 nan 8.150 nan 0.000 0.443 200 I N -0.135 120.420 120.570 -0.025 0.000 2.614 200 I HA -0.110 4.067 4.170 0.011 0.000 0.258 200 I C 2.601 178.707 176.117 -0.018 0.000 1.189 200 I CA 1.146 62.432 61.300 -0.022 0.000 1.462 200 I CB -0.561 37.422 38.000 -0.028 0.000 1.092 200 I HN 0.252 nan 8.210 nan 0.000 0.442 201 S N 0.613 116.302 115.700 -0.018 0.000 2.365 201 S HA -0.271 4.206 4.470 0.011 0.000 0.221 201 S C 1.824 176.417 174.600 -0.011 0.000 1.037 201 S CA 1.962 60.154 58.200 -0.014 0.000 1.060 201 S CB -0.266 62.926 63.200 -0.013 0.000 0.974 201 S HN 0.719 nan 8.310 nan 0.000 0.427 202 Q N 0.131 119.924 119.800 -0.012 0.000 2.322 202 Q HA 0.202 4.549 4.340 0.011 0.000 0.203 202 Q C 1.401 177.395 176.000 -0.009 0.000 0.923 202 Q CA 0.357 56.154 55.803 -0.010 0.000 0.949 202 Q CB -0.041 28.691 28.738 -0.009 0.000 1.039 202 Q HN 0.554 nan 8.270 nan 0.000 0.496 203 Q N 0.620 120.414 119.800 -0.010 0.000 2.319 203 Q HA 0.106 4.453 4.340 0.011 0.000 0.209 203 Q C 0.789 176.783 176.000 -0.008 0.000 0.884 203 Q CA 0.343 56.140 55.803 -0.009 0.000 0.938 203 Q CB 0.562 29.293 28.738 -0.011 0.000 1.098 203 Q HN 0.308 nan 8.270 nan 0.000 0.517 204 K N -2.072 118.323 120.400 -0.009 0.000 2.521 204 K HA 0.250 4.577 4.320 0.011 0.000 0.213 204 K C 0.541 177.137 176.600 -0.007 0.000 1.223 204 K CA 0.456 56.738 56.287 -0.008 0.000 1.013 204 K CB 1.651 34.145 32.500 -0.009 0.000 1.017 204 K HN 0.172 nan 8.250 nan 0.000 0.591 205 G N 2.787 111.583 108.800 -0.007 0.000 2.159 205 G HA2 -0.217 3.750 3.960 0.011 0.000 0.256 205 G HA3 -0.217 3.750 3.960 0.011 0.000 0.256 205 G C 0.218 175.115 174.900 -0.006 0.000 0.977 205 G CA 0.394 45.490 45.100 -0.006 0.000 0.652 205 G HN 0.305 nan 8.290 nan 0.000 0.531 206 I N 0.100 120.666 120.570 -0.006 0.000 2.440 206 I HA 0.568 4.745 4.170 0.011 0.000 0.294 206 I C 0.290 176.404 176.117 -0.005 0.000 0.995 206 I CA -1.452 59.845 61.300 -0.006 0.000 1.306 206 I CB 0.817 38.813 38.000 -0.007 0.000 1.407 206 I HN 0.237 nan 8.210 nan 0.000 0.501 207 D N 4.880 125.278 120.400 -0.002 0.000 2.400 207 D HA -0.017 4.629 4.640 0.011 0.000 0.238 207 D C 1.210 177.511 176.300 0.002 0.000 1.157 207 D CA -0.346 53.654 54.000 -0.000 0.000 0.889 207 D CB 1.287 42.088 40.800 0.002 0.000 1.199 207 D HN 0.454 nan 8.370 nan 0.000 0.436 208 I N 1.370 121.942 120.570 0.003 0.000 2.345 208 I HA -0.411 3.765 4.170 0.011 0.000 0.228 208 I C 2.373 178.502 176.117 0.021 0.000 0.960 208 I CA 1.829 63.134 61.300 0.009 0.000 1.262 208 I CB -0.841 37.164 38.000 0.009 0.000 0.969 208 I HN 0.508 nan 8.210 nan 0.000 0.385 209 E N 0.012 120.230 120.200 0.029 0.000 2.233 209 E HA -0.335 4.022 4.350 0.011 0.000 0.210 209 E C 2.155 178.766 176.600 0.018 0.000 1.046 209 E CA 2.007 58.429 56.400 0.036 0.000 0.844 209 E CB -0.635 29.082 29.700 0.028 0.000 0.741 209 E HN 0.685 nan 8.360 nan 0.000 0.465 210 A N 0.703 123.527 122.820 0.006 0.000 1.911 210 A HA 0.220 4.547 4.320 0.011 0.000 0.212 210 A C 2.350 179.927 177.584 -0.012 0.000 1.189 210 A CA 1.280 53.314 52.037 -0.005 0.000 0.639 210 A CB -0.313 18.683 19.000 -0.006 0.000 0.839 210 A HN 0.250 nan 8.150 nan 0.000 0.449 211 A N -0.234 122.581 122.820 -0.008 0.000 2.067 211 A HA 0.283 4.609 4.320 0.011 0.000 0.219 211 A C 2.268 179.840 177.584 -0.021 0.000 1.158 211 A CA 1.711 53.738 52.037 -0.016 0.000 0.661 211 A CB -0.596 18.395 19.000 -0.015 0.000 0.801 211 A HN 0.860 nan 8.150 nan 0.000 0.452 212 A N -0.111 122.710 122.820 0.001 0.000 1.903 212 A HA -0.007 4.320 4.320 0.011 0.000 0.213 212 A C 2.119 179.672 177.584 -0.052 0.000 1.185 212 A CA 0.867 52.920 52.037 0.027 0.000 0.628 212 A CB -0.355 18.730 19.000 0.141 0.000 0.830 212 A HN 0.463 nan 8.150 nan 0.000 0.446 213 R N -0.407 120.061 120.500 -0.054 0.000 2.241 213 R HA -0.128 4.219 4.340 0.011 0.000 0.224 213 R C 1.878 178.126 176.300 -0.086 0.000 1.101 213 R CA 1.273 57.320 56.100 -0.089 0.000 0.995 213 R CB -0.107 30.158 30.300 -0.058 0.000 0.870 213 R HN 0.644 nan 8.270 nan 0.000 0.463 214 E N 1.307 121.465 120.200 -0.070 0.000 2.016 214 E HA -0.139 4.217 4.350 0.011 0.000 0.190 214 E C 1.851 178.401 176.600 -0.083 0.000 0.985 214 E CA 0.764 57.127 56.400 -0.061 0.000 0.802 214 E CB -0.189 29.482 29.700 -0.047 0.000 0.762 214 E HN 0.211 nan 8.360 nan 0.000 0.448 215 L N 0.048 121.196 121.223 -0.125 0.000 2.081 215 L HA -0.211 4.136 4.340 0.011 0.000 0.212 215 L C 1.985 178.715 176.870 -0.232 0.000 1.080 215 L CA 1.241 55.950 54.840 -0.218 0.000 0.754 215 L CB -0.108 41.751 42.059 -0.334 0.000 0.893 215 L HN 0.223 nan 8.230 nan 0.000 0.433 216 L N -0.474 120.614 121.223 -0.224 0.000 2.022 216 L HA -0.080 4.267 4.340 0.011 0.000 0.204 216 L C 2.874 179.715 176.870 -0.049 0.000 1.076 216 L CA 1.056 55.814 54.840 -0.137 0.000 0.749 216 L CB -0.994 40.900 42.059 -0.275 0.000 0.903 216 L HN 0.268 nan 8.230 nan 0.000 0.439 217 A N 0.024 122.796 122.820 -0.081 0.000 2.023 217 A HA -0.353 3.974 4.320 0.011 0.000 0.223 217 A C 2.244 179.782 177.584 -0.077 0.000 1.180 217 A CA 2.448 54.442 52.037 -0.071 0.000 0.659 217 A CB -0.785 18.179 19.000 -0.059 0.000 0.817 217 A HN 0.583 nan 8.150 nan 0.000 0.466 218 E N -1.129 119.035 120.200 -0.059 0.000 2.150 218 E HA -0.169 4.188 4.350 0.011 0.000 0.193 218 E C 1.543 178.022 176.600 -0.200 0.000 0.985 218 E CA 1.335 57.689 56.400 -0.077 0.000 0.814 218 E CB 0.044 29.735 29.700 -0.014 0.000 0.752 218 E HN 0.544 nan 8.360 nan 0.000 0.466 219 K N -0.627 119.578 120.400 -0.324 0.000 2.504 219 K HA 0.095 4.422 4.320 0.011 0.000 0.203 219 K C 0.268 176.399 176.600 -0.781 0.000 1.350 219 K CA 0.007 55.770 56.287 -0.873 0.000 0.953 219 K CB 0.730 32.144 32.500 -1.811 0.000 1.243 219 K HN -0.023 nan 8.250 nan 0.000 0.534 220 Q N 2.103 121.688 119.800 -0.358 0.000 2.509 220 Q HA 0.178 4.524 4.340 0.011 0.000 0.236 220 Q C -2.222 173.737 176.000 -0.068 0.000 1.073 220 Q CA -2.053 53.682 55.803 -0.113 0.000 0.867 220 Q CB 1.569 30.351 28.738 0.075 0.000 1.181 220 Q HN -0.161 nan 8.270 nan 0.000 0.526 221 P HA -0.252 nan 4.420 nan 0.000 0.216 221 P C 0.926 178.207 177.300 -0.031 0.000 1.157 221 P CA 1.621 64.696 63.100 -0.042 0.000 0.880 221 P CB 0.174 31.859 31.700 -0.025 0.000 0.791 222 S N -0.761 114.930 115.700 -0.015 0.000 2.595 222 S HA -0.061 4.416 4.470 0.011 0.000 0.235 222 S C 1.120 175.699 174.600 -0.035 0.000 0.974 222 S CA 0.191 58.383 58.200 -0.014 0.000 0.942 222 S CB -1.509 61.694 63.200 0.005 0.000 0.766 222 S HN 0.093 nan 8.310 nan 0.000 0.536 223 L N -0.413 120.773 121.223 -0.062 0.000 3.905 223 L HA -0.260 4.087 4.340 0.011 0.000 0.437 223 L C -0.350 176.432 176.870 -0.147 0.000 1.152 223 L CA 0.706 55.478 54.840 -0.112 0.000 0.935 223 L CB -2.081 39.927 42.059 -0.085 0.000 1.841 223 L HN 0.597 nan 8.230 nan 0.000 0.998 224 Q N -1.013 118.713 119.800 -0.123 0.000 2.323 224 Q HA 0.561 4.908 4.340 0.011 0.000 0.271 224 Q C -0.458 175.506 176.000 -0.060 0.000 1.048 224 Q CA -0.714 55.041 55.803 -0.081 0.000 0.792 224 Q CB 1.876 30.620 28.738 0.011 0.000 1.280 224 Q HN 0.044 nan 8.270 nan 0.000 0.441 225 F N 0.562 120.578 119.950 0.109 0.000 2.496 225 F HA 0.116 4.650 4.527 0.011 0.000 0.344 225 F C 0.488 176.365 175.800 0.128 0.000 1.155 225 F CA -0.388 57.700 58.000 0.147 0.000 1.302 225 F CB 0.625 39.694 39.000 0.115 0.000 1.159 225 F HN 0.193 nan 8.300 nan 0.000 0.595 226 V N 1.916 122.054 119.914 0.374 0.000 2.432 226 V HA 0.170 4.296 4.120 0.011 0.000 0.271 226 V C 0.313 176.528 176.094 0.201 0.000 1.046 226 V CA -0.674 61.762 62.300 0.228 0.000 0.945 226 V CB 1.010 32.945 31.823 0.187 0.000 0.992 226 V HN 0.853 nan 8.190 nan 0.000 0.471 227 T N 3.464 118.105 114.554 0.145 0.000 2.904 227 T HA 0.316 4.673 4.350 0.011 0.000 0.290 227 T C -1.745 173.006 174.700 0.085 0.000 1.018 227 T CA -1.734 60.431 62.100 0.109 0.000 1.075 227 T CB 1.625 70.547 68.868 0.090 0.000 0.986 227 T HN 0.396 nan 8.240 nan 0.000 0.523 228 P HA -0.072 nan 4.420 nan 0.000 0.215 228 P C 1.486 178.817 177.300 0.052 0.000 1.153 228 P CA 0.874 64.009 63.100 0.058 0.000 0.853 228 P CB 0.132 31.861 31.700 0.049 0.000 0.788 229 E N -0.129 120.103 120.200 0.052 0.000 2.058 229 E HA -0.258 4.099 4.350 0.011 0.000 0.194 229 E C 2.044 178.671 176.600 0.046 0.000 0.997 229 E CA 1.240 57.669 56.400 0.048 0.000 0.801 229 E CB -0.256 29.475 29.700 0.051 0.000 0.746 229 E HN 0.287 nan 8.360 nan 0.000 0.450 230 Q N 0.220 120.050 119.800 0.050 0.000 2.077 230 Q HA -0.199 4.148 4.340 0.011 0.000 0.206 230 Q C 2.471 178.496 176.000 0.043 0.000 0.989 230 Q CA 1.507 57.337 55.803 0.045 0.000 0.853 230 Q CB -0.206 28.561 28.738 0.050 0.000 0.907 230 Q HN 0.377 nan 8.270 nan 0.000 0.418 231 L N -0.048 121.204 121.223 0.047 0.000 2.131 231 L HA -0.152 4.194 4.340 0.011 0.000 0.210 231 L C 2.357 179.253 176.870 0.042 0.000 1.092 231 L CA 1.063 55.929 54.840 0.043 0.000 0.759 231 L CB -0.778 41.308 42.059 0.044 0.000 0.903 231 L HN 0.376 nan 8.230 nan 0.000 0.435 232 G N -0.368 108.455 108.800 0.040 0.000 2.404 232 G HA2 -0.181 3.786 3.960 0.011 0.000 0.215 232 G HA3 -0.181 3.786 3.960 0.011 0.000 0.215 232 G C 1.591 176.517 174.900 0.043 0.000 1.174 232 G CA 0.645 45.764 45.100 0.033 0.000 0.780 232 G HN 0.468 nan 8.290 nan 0.000 0.537 233 G N 1.118 109.946 108.800 0.047 0.000 2.475 233 G HA2 -0.006 3.960 3.960 0.011 0.000 0.220 233 G HA3 -0.006 3.960 3.960 0.011 0.000 0.220 233 G C 1.987 176.949 174.900 0.102 0.000 1.125 233 G CA 1.614 46.751 45.100 0.062 0.000 0.755 233 G HN 0.664 nan 8.290 nan 0.000 0.565 234 A N 1.109 123.983 122.820 0.090 0.000 1.873 234 A HA 0.338 4.665 4.320 0.011 0.000 0.215 234 A C 2.835 180.509 177.584 0.150 0.000 1.186 234 A CA 2.130 54.247 52.037 0.133 0.000 0.616 234 A CB -0.807 18.241 19.000 0.080 0.000 0.823 234 A HN 0.785 nan 8.150 nan 0.000 0.442 235 A N -0.620 122.250 122.820 0.085 0.000 1.933 235 A HA 0.000 4.327 4.320 0.011 0.000 0.218 235 A C 2.216 179.834 177.584 0.056 0.000 1.175 235 A CA 1.737 53.807 52.037 0.055 0.000 0.628 235 A CB -0.896 18.124 19.000 0.033 0.000 0.814 235 A HN 0.369 nan 8.150 nan 0.000 0.444 236 V N -1.254 118.705 119.914 0.075 0.000 2.343 236 V HA -0.231 3.896 4.120 0.011 0.000 0.247 236 V C 2.265 178.413 176.094 0.090 0.000 1.051 236 V CA 2.128 64.470 62.300 0.070 0.000 1.036 236 V CB -0.815 31.049 31.823 0.068 0.000 0.654 236 V HN 0.688 nan 8.190 nan 0.000 0.451 237 F N 0.088 120.048 119.950 0.016 0.000 2.234 237 F HA -0.060 4.469 4.527 0.004 0.000 0.299 237 F C 1.869 177.679 175.800 0.017 0.000 1.087 237 F CA 1.430 59.441 58.000 0.018 0.000 1.340 237 F CB -0.141 38.865 39.000 0.010 0.000 1.031 237 F HN 0.040 nan 8.300 nan 0.000 0.500 238 L N -0.500 120.612 121.223 -0.185 0.000 2.478 238 L HA -0.070 4.277 4.340 0.011 0.000 0.223 238 L C 1.738 178.475 176.870 -0.222 0.000 1.140 238 L CA 0.779 55.462 54.840 -0.262 0.000 0.842 238 L CB -0.542 41.471 42.059 -0.077 0.000 0.953 238 L HN 0.086 nan 8.230 nan 0.000 0.452 239 S N -1.143 114.481 115.700 -0.125 0.000 2.556 239 S HA 0.045 4.522 4.470 0.011 0.000 0.216 239 S C 0.913 175.553 174.600 0.066 0.000 0.970 239 S CA -0.195 58.002 58.200 -0.005 0.000 0.912 239 S CB 0.172 63.411 63.200 0.065 0.000 0.790 239 S HN 0.466 nan 8.310 nan 0.000 0.504 240 S N 1.413 117.061 115.700 -0.087 0.000 2.601 240 S HA 0.632 5.109 4.470 0.011 0.000 0.271 240 S C 1.117 175.712 174.600 -0.008 0.000 1.305 240 S CA -0.292 57.885 58.200 -0.038 0.000 1.022 240 S CB 1.280 64.423 63.200 -0.095 0.000 0.940 240 S HN 0.228 nan 8.310 nan 0.000 0.525 241 A N 1.292 124.155 122.820 0.070 0.000 2.259 241 A HA 0.283 4.610 4.320 0.011 0.000 0.212 241 A C 2.033 179.626 177.584 0.015 0.000 1.178 241 A CA 1.087 53.179 52.037 0.092 0.000 0.734 241 A CB -1.281 17.768 19.000 0.082 0.000 0.774 241 A HN 1.224 nan 8.150 nan 0.000 0.481 242 A N -0.525 122.268 122.820 -0.044 0.000 1.935 242 A HA 0.405 4.732 4.320 0.011 0.000 0.214 242 A C 2.002 179.526 177.584 -0.100 0.000 1.178 242 A CA 1.191 53.211 52.037 -0.028 0.000 0.640 242 A CB -0.414 18.624 19.000 0.063 0.000 0.825 242 A HN 1.019 nan 8.150 nan 0.000 0.447 243 A N -0.417 122.235 122.820 -0.279 0.000 2.462 243 A HA 0.234 4.561 4.320 0.011 0.000 0.261 243 A C 0.889 178.370 177.584 -0.171 0.000 1.323 243 A CA 0.378 52.251 52.037 -0.273 0.000 0.913 243 A CB -0.363 18.325 19.000 -0.520 0.000 1.028 243 A HN 0.326 nan 8.150 nan 0.000 0.511 244 D N 0.066 120.402 120.400 -0.105 0.000 2.221 244 D HA -0.121 4.526 4.640 0.011 0.000 0.204 244 D C 0.999 177.248 176.300 -0.085 0.000 0.982 244 D CA 1.161 55.110 54.000 -0.086 0.000 0.857 244 D CB 0.191 40.990 40.800 -0.002 0.000 0.934 244 D HN 0.340 nan 8.370 nan 0.000 0.475 245 Q N -0.604 119.160 119.800 -0.059 0.000 2.189 245 Q HA 0.211 4.558 4.340 0.011 0.000 0.221 245 Q C 0.077 176.050 176.000 -0.045 0.000 0.848 245 Q CA -0.127 55.649 55.803 -0.045 0.000 1.007 245 Q CB 0.507 29.233 28.738 -0.020 0.000 1.116 245 Q HN 0.313 nan 8.270 nan 0.000 0.481 246 M N 0.775 120.333 119.600 -0.069 0.000 2.044 246 M HA 0.363 4.850 4.480 0.011 0.000 0.333 246 M C -1.165 175.087 176.300 -0.080 0.000 1.004 246 M CA 0.035 55.303 55.300 -0.055 0.000 0.954 246 M CB 1.206 33.779 32.600 -0.045 0.000 1.468 246 M HN -0.068 nan 8.290 nan 0.000 0.414 247 T N 2.321 116.836 114.554 -0.065 0.000 2.982 247 T HA 0.579 4.936 4.350 0.011 0.000 0.321 247 T C 0.344 175.008 174.700 -0.060 0.000 1.229 247 T CA 0.643 62.697 62.100 -0.076 0.000 1.044 247 T CB 1.379 70.193 68.868 -0.091 0.000 1.184 247 T HN 1.024 nan 8.240 nan 0.000 0.477 248 G N 2.312 111.074 108.800 -0.063 0.000 2.153 248 G HA2 -0.182 3.785 3.960 0.011 0.000 0.252 248 G HA3 -0.182 3.785 3.960 0.011 0.000 0.252 248 G C 0.280 175.149 174.900 -0.053 0.000 0.994 248 G CA 0.846 45.912 45.100 -0.056 0.000 0.698 248 G HN 1.115 nan 8.290 nan 0.000 0.521 249 T N -0.533 113.991 114.554 -0.050 0.000 2.927 249 T HA 0.774 5.131 4.350 0.011 0.000 0.286 249 T C 0.517 175.186 174.700 -0.052 0.000 1.040 249 T CA 0.750 62.822 62.100 -0.047 0.000 1.010 249 T CB 1.515 70.364 68.868 -0.031 0.000 1.177 249 T HN 0.951 nan 8.240 nan 0.000 0.546 250 T N 1.226 115.745 114.554 -0.058 0.000 2.859 250 T HA 0.640 4.997 4.350 0.011 0.000 0.281 250 T C -0.475 174.195 174.700 -0.050 0.000 1.005 250 T CA -0.848 61.210 62.100 -0.070 0.000 1.025 250 T CB 0.955 69.761 68.868 -0.103 0.000 0.977 250 T HN 0.561 nan 8.240 nan 0.000 0.458 251 L N 2.497 123.694 121.223 -0.043 0.000 2.324 251 L HA 0.487 4.834 4.340 0.011 0.000 0.274 251 L C -0.411 176.431 176.870 -0.048 0.000 1.012 251 L CA -0.480 54.347 54.840 -0.022 0.000 0.859 251 L CB 1.155 43.227 42.059 0.022 0.000 1.224 251 L HN 0.760 nan 8.230 nan 0.000 0.429 252 S N 6.019 121.682 115.700 -0.062 0.000 2.489 252 S HA 0.510 4.987 4.470 0.011 0.000 0.277 252 S C -0.193 174.374 174.600 -0.055 0.000 1.230 252 S CA -0.347 57.803 58.200 -0.083 0.000 1.053 252 S CB 0.633 63.773 63.200 -0.099 0.000 0.955 252 S HN 0.489 nan 8.310 nan 0.000 0.488 253 L N 4.383 125.574 121.223 -0.055 0.000 2.417 253 L HA 0.425 4.771 4.340 0.011 0.000 0.259 253 L C -0.620 176.247 176.870 -0.005 0.000 1.023 253 L CA -0.462 54.370 54.840 -0.015 0.000 0.901 253 L CB 0.588 42.649 42.059 0.003 0.000 1.227 253 L HN 0.669 nan 8.230 nan 0.000 0.454 254 D N -0.236 120.178 120.400 0.024 0.000 2.914 254 D HA 0.148 4.795 4.640 0.011 0.000 0.349 254 D C 0.999 177.398 176.300 0.166 0.000 1.540 254 D CA -0.084 53.974 54.000 0.098 0.000 0.778 254 D CB 0.621 41.436 40.800 0.025 0.000 1.213 254 D HN 0.444 nan 8.370 nan 0.000 0.451 255 G N 0.234 109.096 108.800 0.104 0.000 2.402 255 G HA2 0.000 3.967 3.960 0.011 0.000 0.300 255 G HA3 0.000 3.967 3.960 0.011 0.000 0.300 255 G C 1.274 176.217 174.900 0.071 0.000 0.987 255 G CA 0.715 45.862 45.100 0.078 0.000 0.881 255 G HN 1.608 nan 8.290 nan 0.000 0.512 256 G N -2.541 106.309 108.800 0.083 0.000 2.159 256 G HA2 -0.314 3.653 3.960 0.011 0.000 0.227 256 G HA3 -0.314 3.653 3.960 0.011 0.000 0.227 256 G C 1.212 176.184 174.900 0.121 0.000 0.986 256 G CA 0.840 45.983 45.100 0.072 0.000 0.651 256 G HN 0.947 nan 8.290 nan 0.000 0.523 257 W N 2.118 123.378 121.300 -0.067 0.000 2.298 257 W HA -0.226 4.441 4.660 0.011 0.000 0.328 257 W C 2.429 178.900 176.519 -0.079 0.000 1.259 257 W CA 3.627 60.917 57.345 -0.092 0.000 1.251 257 W CB -1.130 28.237 29.460 -0.156 0.000 1.161 257 W HN 0.644 nan 8.180 nan 0.000 0.466 258 T N -1.512 113.195 114.554 0.254 0.000 3.113 258 T HA 0.245 4.602 4.350 0.011 0.000 0.256 258 T C 1.856 176.599 174.700 0.072 0.000 1.131 258 T CA 0.980 63.149 62.100 0.115 0.000 1.074 258 T CB -0.372 68.485 68.868 -0.019 0.000 0.944 258 T HN 0.100 nan 8.240 nan 0.000 0.516 259 A N 2.394 125.256 122.820 0.072 0.000 1.969 259 A HA 0.123 4.450 4.320 0.011 0.000 0.218 259 A C 1.619 179.225 177.584 0.036 0.000 1.169 259 A CA 0.605 52.666 52.037 0.039 0.000 0.635 259 A CB -0.343 18.677 19.000 0.033 0.000 0.810 259 A HN 0.810 nan 8.150 nan 0.000 0.445 260 R N 0.000 120.529 120.500 0.048 0.000 2.786 260 R HA 0.000 4.347 4.340 0.011 0.000 0.208 260 R CA 0.000 56.119 56.100 0.032 0.000 0.921 260 R CB 0.000 30.307 30.300 0.012 0.000 0.687 260 R HN 0.000 nan 8.270 nan 0.000 0.535