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 1nsk_1_N DATA FIRST_RESID 1 DATA SEQUENCE MANLERTFIA IKPDGVQRGL VGEIIKRFEQ KGFRLVAMKF LRASEEHLKQ DATA SEQUENCE HYIDLKDRPF FPGLVKYMNS GPVVAMVWEG LNVVKTGRVM LGETNPADSK DATA SEQUENCE PGTIRGDFCI QVGRNIIHGS DSVKSAEKEI SLWFKPEELV DYKSCAHDWV DATA SEQUENCE Y 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 nan 176.300 nan 0.000 1.140 1 M CA 0.000 55.301 55.300 0.001 0.000 0.988 1 M CB 0.000 nan 32.600 nan 0.000 1.302 2 A N -0.113 122.705 122.820 -0.003 0.000 0.000 2 A HA 0.587 4.907 4.320 0.001 0.000 0.000 2 A C -0.086 177.487 177.584 -0.018 0.000 0.000 2 A CA 1.423 53.456 52.037 -0.007 0.000 0.000 2 A CB -0.263 18.738 19.000 0.001 0.000 0.000 2 A HN 2.770 nan 8.150 nan 0.000 0.000 3 N N -1.401 117.285 118.700 -0.024 0.000 3.521 3 N HA 0.430 5.171 4.740 0.001 0.000 0.228 3 N C -0.209 175.276 175.510 -0.042 0.000 1.328 3 N CA -0.418 52.610 53.050 -0.037 0.000 0.907 3 N CB 0.003 38.478 38.487 -0.021 0.000 1.487 3 N HN 0.097 nan 8.380 nan 0.000 0.503 4 L N 0.655 121.841 121.223 -0.062 0.000 2.362 4 L HA 0.385 4.725 4.340 0.001 0.000 0.200 4 L C 0.839 177.715 176.870 0.009 0.000 1.229 4 L CA 0.627 55.440 54.840 -0.044 0.000 2.770 4 L CB -0.354 41.669 42.059 -0.060 0.000 2.643 4 L HN 0.781 nan 8.230 nan 0.000 1.032 5 E N -2.116 118.095 120.200 0.019 0.000 1.018 5 E HA 0.310 4.660 4.350 0.001 0.000 0.173 5 E C -1.414 175.198 176.600 0.020 0.000 2.316 5 E CA -0.748 55.665 56.400 0.021 0.000 1.355 5 E CB 1.080 30.795 29.700 0.026 0.000 0.989 5 E HN 0.292 nan 8.360 nan 0.000 0.803 6 R N -0.249 120.259 120.500 0.014 0.000 2.833 6 R HA 0.470 4.810 4.340 0.001 0.000 0.259 6 R C -2.021 174.291 176.300 0.020 0.000 1.047 6 R CA -0.103 56.005 56.100 0.013 0.000 0.916 6 R CB 2.114 32.420 30.300 0.011 0.000 1.259 6 R HN 0.417 nan 8.270 nan 0.000 0.482 7 T N 1.713 116.283 114.554 0.027 0.000 2.853 7 T HA 0.515 4.865 4.350 0.001 0.000 0.311 7 T C -1.925 172.841 174.700 0.109 0.000 1.307 7 T CA -0.476 61.658 62.100 0.057 0.000 1.019 7 T CB 0.847 69.713 68.868 -0.004 0.000 1.264 7 T HN 0.318 nan 8.240 nan 0.000 0.497 8 F N 5.218 125.173 119.950 0.007 0.000 2.385 8 F HA 0.695 5.222 4.527 0.000 0.000 0.360 8 F C -0.972 174.808 175.800 -0.033 0.000 1.122 8 F CA -1.056 56.964 58.000 0.033 0.000 1.090 8 F CB 0.427 39.491 39.000 0.106 0.000 1.150 8 F HN 0.297 nan 8.300 nan 0.000 0.472 9 I N 5.991 126.147 120.570 -0.691 0.000 2.406 9 I HA 0.554 4.724 4.170 0.001 0.000 0.290 9 I C -0.401 175.206 176.117 -0.850 0.000 0.999 9 I CA -0.786 60.148 61.300 -0.609 0.000 1.124 9 I CB 1.095 38.836 38.000 -0.432 0.000 1.289 9 I HN 0.725 nan 8.210 nan 0.000 0.441 10 A N 7.602 130.058 122.820 -0.607 0.000 2.343 10 A HA 0.763 5.084 4.320 0.001 0.000 0.308 10 A C -0.609 176.870 177.584 -0.174 0.000 1.092 10 A CA -0.517 51.233 52.037 -0.478 0.000 0.751 10 A CB 1.043 19.742 19.000 -0.502 0.000 1.203 10 A HN 0.621 nan 8.150 nan 0.000 0.452 11 I N 3.135 123.642 120.570 -0.105 0.000 2.301 11 I HA 0.150 4.320 4.170 0.001 0.000 0.292 11 I C 0.433 176.561 176.117 0.018 0.000 1.046 11 I CA -0.290 61.004 61.300 -0.011 0.000 1.282 11 I CB 1.021 39.038 38.000 0.028 0.000 1.409 11 I HN 0.664 nan 8.210 nan 0.000 0.484 12 K N 7.120 127.543 120.400 0.038 0.000 2.286 12 K HA 0.071 4.392 4.320 0.001 0.000 0.256 12 K C -1.517 175.136 176.600 0.087 0.000 0.999 12 K CA -1.042 55.283 56.287 0.065 0.000 0.908 12 K CB 0.181 32.724 32.500 0.073 0.000 0.981 12 K HN 0.234 nan 8.250 nan 0.000 0.500 13 P HA -0.271 nan 4.420 nan 0.000 0.216 13 P C 0.614 177.975 177.300 0.101 0.000 1.154 13 P CA 1.668 64.829 63.100 0.103 0.000 0.865 13 P CB 0.052 31.825 31.700 0.122 0.000 0.789 14 D N -1.304 119.171 120.400 0.124 0.000 2.144 14 D HA -0.091 4.549 4.640 0.001 0.000 0.200 14 D C 2.192 178.538 176.300 0.076 0.000 0.978 14 D CA 1.679 55.741 54.000 0.103 0.000 0.833 14 D CB -1.517 39.363 40.800 0.134 0.000 0.961 14 D HN 0.167 nan 8.370 nan 0.000 0.470 15 G N 0.881 109.726 108.800 0.074 0.000 2.408 15 G HA2 -0.148 3.813 3.960 0.001 0.000 0.217 15 G HA3 -0.148 3.813 3.960 0.001 0.000 0.217 15 G C 1.890 176.812 174.900 0.037 0.000 1.150 15 G CA 1.032 46.158 45.100 0.044 0.000 0.776 15 G HN 0.297 nan 8.290 nan 0.000 0.542 16 V N 0.325 120.284 119.914 0.076 0.000 2.283 16 V HA -0.161 3.959 4.120 0.001 0.000 0.243 16 V C 2.918 179.058 176.094 0.077 0.000 1.039 16 V CA 1.688 64.051 62.300 0.105 0.000 1.016 16 V CB -0.485 31.456 31.823 0.197 0.000 0.650 16 V HN 0.268 nan 8.190 nan 0.000 0.449 17 Q N 0.190 120.035 119.800 0.074 0.000 2.181 17 Q HA -0.176 4.164 4.340 0.001 0.000 0.205 17 Q C 2.179 178.199 176.000 0.033 0.000 0.980 17 Q CA 1.455 57.291 55.803 0.055 0.000 0.862 17 Q CB -0.276 28.492 28.738 0.049 0.000 0.905 17 Q HN 0.597 nan 8.270 nan 0.000 0.429 18 R N -0.578 119.937 120.500 0.026 0.000 2.334 18 R HA 0.147 4.487 4.340 0.001 0.000 0.220 18 R C 0.650 176.938 176.300 -0.020 0.000 0.917 18 R CA 0.432 56.538 56.100 0.010 0.000 1.073 18 R CB 0.244 30.555 30.300 0.019 0.000 1.056 18 R HN 0.246 nan 8.270 nan 0.000 0.506 19 G N 1.651 110.439 108.800 -0.020 0.000 2.333 19 G HA2 -0.243 3.718 3.960 0.001 0.000 0.296 19 G HA3 -0.243 3.718 3.960 0.001 0.000 0.296 19 G C 0.220 175.059 174.900 -0.101 0.000 1.059 19 G CA -0.063 45.011 45.100 -0.043 0.000 1.050 19 G HN 0.349 nan 8.290 nan 0.000 0.508 20 L N -0.475 120.673 121.223 -0.125 0.000 2.959 20 L HA 0.165 4.505 4.340 0.001 0.000 0.259 20 L C 2.318 179.100 176.870 -0.147 0.000 1.185 20 L CA -0.343 54.351 54.840 -0.243 0.000 0.998 20 L CB 0.493 42.338 42.059 -0.356 0.000 1.337 20 L HN 0.233 nan 8.230 nan 0.000 0.555 21 V N 0.631 120.507 119.914 -0.064 0.000 2.261 21 V HA -0.206 3.914 4.120 0.001 0.000 0.246 21 V C 2.602 178.696 176.094 -0.001 0.000 1.047 21 V CA 2.413 64.706 62.300 -0.012 0.000 1.015 21 V CB -0.991 30.832 31.823 0.001 0.000 0.642 21 V HN 0.594 nan 8.190 nan 0.000 0.446 22 G N -0.718 108.070 108.800 -0.020 0.000 2.446 22 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 22 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 22 G C 1.531 176.436 174.900 0.007 0.000 1.168 22 G CA 0.744 45.846 45.100 0.003 0.000 0.771 22 G HN 0.439 nan 8.290 nan 0.000 0.551 23 E N 0.503 120.671 120.200 -0.053 0.000 2.058 23 E HA -0.099 4.252 4.350 0.001 0.000 0.194 23 E C 2.658 179.272 176.600 0.023 0.000 0.997 23 E CA 0.678 57.047 56.400 -0.053 0.000 0.801 23 E CB -0.299 29.250 29.700 -0.253 0.000 0.746 23 E HN 0.536 nan 8.360 nan 0.000 0.450 24 I N 0.634 121.213 120.570 0.015 0.000 2.142 24 I HA -0.274 3.896 4.170 0.001 0.000 0.240 24 I C 2.497 178.752 176.117 0.229 0.000 1.078 24 I CA 0.914 62.294 61.300 0.134 0.000 1.343 24 I CB -0.317 37.746 38.000 0.104 0.000 1.046 24 I HN 0.055 nan 8.210 nan 0.000 0.405 25 I N 0.757 121.442 120.570 0.191 0.000 2.163 25 I HA -0.344 3.826 4.170 0.001 0.000 0.243 25 I C 2.681 178.937 176.117 0.231 0.000 1.085 25 I CA 1.514 62.982 61.300 0.280 0.000 1.347 25 I CB -0.516 37.647 38.000 0.272 0.000 1.044 25 I HN 0.239 nan 8.210 nan 0.000 0.408 26 K N 1.341 121.831 120.400 0.150 0.000 2.059 26 K HA -0.242 4.079 4.320 0.001 0.000 0.212 26 K C 2.332 178.965 176.600 0.056 0.000 1.050 26 K CA 1.710 58.058 56.287 0.101 0.000 0.927 26 K CB -0.093 32.447 32.500 0.066 0.000 0.714 26 K HN 0.225 nan 8.250 nan 0.000 0.447 27 R N -0.610 119.911 120.500 0.035 0.000 2.091 27 R HA -0.152 4.189 4.340 0.001 0.000 0.238 27 R C 2.375 178.547 176.300 -0.214 0.000 1.136 27 R CA 1.921 57.972 56.100 -0.082 0.000 0.959 27 R CB -0.481 29.761 30.300 -0.096 0.000 0.856 27 R HN 0.228 nan 8.270 nan 0.000 0.437 28 F N 1.251 121.034 119.950 -0.279 0.000 2.186 28 F HA -0.129 4.398 4.527 0.001 0.000 0.299 28 F C 2.393 177.987 175.800 -0.342 0.000 1.090 28 F CA 1.310 59.006 58.000 -0.507 0.000 1.307 28 F CB -0.196 37.947 39.000 -1.430 0.000 1.019 28 F HN 0.062 nan 8.300 nan 0.000 0.489 29 E N 0.110 120.312 120.200 0.003 0.000 2.031 29 E HA -0.281 4.070 4.350 0.001 0.000 0.193 29 E C 2.196 178.821 176.600 0.041 0.000 0.994 29 E CA 1.489 57.983 56.400 0.157 0.000 0.800 29 E CB -0.460 29.372 29.700 0.220 0.000 0.752 29 E HN 0.585 nan 8.360 nan 0.000 0.447 30 Q N 1.043 120.833 119.800 -0.018 0.000 2.364 30 Q HA -0.170 4.170 4.340 0.001 0.000 0.209 30 Q C 1.803 177.720 176.000 -0.139 0.000 0.977 30 Q CA 1.297 57.063 55.803 -0.061 0.000 0.885 30 Q CB -0.093 28.610 28.738 -0.058 0.000 0.941 30 Q HN -0.064 nan 8.270 nan 0.000 0.464 31 K N 0.661 120.930 120.400 -0.218 0.000 2.243 31 K HA 0.043 4.363 4.320 0.001 0.000 0.201 31 K C 1.046 177.370 176.600 -0.461 0.000 1.051 31 K CA 1.369 57.427 56.287 -0.381 0.000 0.970 31 K CB -0.009 32.165 32.500 -0.544 0.000 0.755 31 K HN 0.424 nan 8.250 nan 0.000 0.465 32 G N -1.136 107.481 108.800 -0.305 0.000 2.175 32 G HA2 -0.162 3.798 3.960 0.001 0.000 0.182 32 G HA3 -0.162 3.798 3.960 0.001 0.000 0.182 32 G C -0.237 174.610 174.900 -0.088 0.000 1.003 32 G CA -0.211 44.751 45.100 -0.231 0.000 0.666 32 G HN 0.105 nan 8.290 nan 0.000 0.506 33 F N 1.380 121.418 119.950 0.146 0.000 2.380 33 F HA 0.708 5.235 4.527 0.000 0.000 0.325 33 F C 1.276 177.393 175.800 0.528 0.000 1.136 33 F CA -0.851 57.339 58.000 0.315 0.000 1.171 33 F CB 0.808 39.991 39.000 0.304 0.000 1.230 33 F HN 0.292 nan 8.300 nan 0.000 0.554 34 R N 1.814 122.763 120.500 0.748 0.000 2.494 34 R HA 0.551 4.891 4.340 0.001 0.000 0.305 34 R C -1.336 175.059 176.300 0.158 0.000 0.959 34 R CA -0.821 55.558 56.100 0.465 0.000 0.864 34 R CB 1.306 31.692 30.300 0.144 0.000 1.159 34 R HN 0.671 nan 8.270 nan 0.000 0.446 35 L N 4.717 125.792 121.223 -0.248 0.000 2.485 35 L HA 0.033 4.373 4.340 0.001 0.000 0.279 35 L C 0.646 177.329 176.870 -0.310 0.000 1.124 35 L CA -0.065 54.252 54.840 -0.871 0.000 0.888 35 L CB 1.072 42.675 42.059 -0.759 0.000 1.217 35 L HN 0.759 nan 8.230 nan 0.000 0.464 36 V N 4.846 124.532 119.914 -0.379 0.000 2.446 36 V HA 0.130 4.250 4.120 0.001 0.000 0.244 36 V C 0.835 176.786 176.094 -0.240 0.000 1.039 36 V CA 1.218 63.392 62.300 -0.209 0.000 1.045 36 V CB -0.024 31.665 31.823 -0.223 0.000 0.681 36 V HN 0.836 nan 8.190 nan 0.000 0.459 37 A N -0.264 122.303 122.820 -0.422 0.000 2.574 37 A HA 0.833 5.153 4.320 0.001 0.000 0.297 37 A C -1.085 176.317 177.584 -0.304 0.000 1.062 37 A CA -0.389 51.412 52.037 -0.393 0.000 0.686 37 A CB 2.021 20.609 19.000 -0.687 0.000 1.285 37 A HN 0.172 nan 8.150 nan 0.000 0.403 38 M N 2.096 121.700 119.600 0.008 0.000 2.325 38 M HA 0.557 5.037 4.480 0.001 0.000 0.285 38 M C -1.826 174.629 176.300 0.258 0.000 1.119 38 M CA -0.291 55.098 55.300 0.148 0.000 0.959 38 M CB 1.843 34.439 32.600 -0.007 0.000 1.737 38 M HN 0.852 nan 8.290 nan 0.000 0.486 39 K N 2.838 123.424 120.400 0.311 0.000 2.532 39 K HA 0.619 4.940 4.320 0.001 0.000 0.265 39 K C -2.146 174.610 176.600 0.260 0.000 0.948 39 K CA -0.803 55.629 56.287 0.242 0.000 0.842 39 K CB 2.258 34.874 32.500 0.193 0.000 1.392 39 K HN 0.471 nan 8.250 nan 0.000 0.436 40 F N 4.221 124.211 119.950 0.066 0.000 2.427 40 F HA 0.642 5.169 4.527 0.001 0.000 0.346 40 F C -1.077 174.757 175.800 0.055 0.000 1.120 40 F CA -0.764 57.271 58.000 0.057 0.000 1.033 40 F CB 1.029 40.054 39.000 0.041 0.000 1.126 40 F HN 0.663 nan 8.300 nan 0.000 0.462 41 L N 3.402 124.434 121.223 -0.319 0.000 2.775 41 L HA 0.593 4.933 4.340 0.001 0.000 0.263 41 L C -1.654 175.059 176.870 -0.261 0.000 1.017 41 L CA -1.259 53.437 54.840 -0.239 0.000 0.891 41 L CB 2.074 44.089 42.059 -0.073 0.000 1.482 41 L HN 0.600 nan 8.230 nan 0.000 0.410 42 R N 1.928 122.320 120.500 -0.179 0.000 2.280 42 R HA 0.703 5.043 4.340 0.001 0.000 0.326 42 R C -0.308 175.960 176.300 -0.053 0.000 1.080 42 R CA -0.112 55.920 56.100 -0.113 0.000 1.002 42 R CB 1.183 31.423 30.300 -0.101 0.000 1.136 42 R HN 0.907 nan 8.270 nan 0.000 0.509 43 A N 3.516 126.350 122.820 0.024 0.000 2.522 43 A HA 0.106 4.427 4.320 0.001 0.000 0.256 43 A C 0.437 178.020 177.584 -0.002 0.000 1.086 43 A CA 0.067 52.113 52.037 0.016 0.000 0.763 43 A CB 0.122 19.218 19.000 0.158 0.000 1.024 43 A HN 0.889 nan 8.150 nan 0.000 0.502 44 S N 2.229 117.901 115.700 -0.047 0.000 2.579 44 S HA 0.085 4.555 4.470 0.001 0.000 0.275 44 S C 0.738 175.341 174.600 0.006 0.000 1.345 44 S CA 0.262 58.446 58.200 -0.027 0.000 1.031 44 S CB 0.574 63.743 63.200 -0.051 0.000 0.892 44 S HN 0.721 nan 8.310 nan 0.000 0.529 45 E N 0.823 121.025 120.200 0.005 0.000 2.160 45 E HA -0.232 4.119 4.350 0.001 0.000 0.195 45 E C 1.907 178.520 176.600 0.021 0.000 0.991 45 E CA 1.490 57.895 56.400 0.009 0.000 0.810 45 E CB -0.103 29.595 29.700 -0.002 0.000 0.742 45 E HN 0.911 nan 8.360 nan 0.000 0.466 46 E N 0.510 120.721 120.200 0.019 0.000 2.017 46 E HA -0.245 4.105 4.350 0.001 0.000 0.193 46 E C 2.186 178.802 176.600 0.027 0.000 0.997 46 E CA 0.993 57.410 56.400 0.028 0.000 0.804 46 E CB -0.141 29.565 29.700 0.010 0.000 0.757 46 E HN 0.366 nan 8.360 nan 0.000 0.448 47 H N 0.368 119.360 119.070 -0.129 0.000 2.387 47 H HA -0.129 4.427 4.556 0.001 0.000 0.299 47 H C 2.244 177.450 175.328 -0.205 0.000 1.099 47 H CA 1.515 57.419 56.048 -0.241 0.000 1.315 47 H CB 0.073 29.597 29.762 -0.396 0.000 1.380 47 H HN 0.215 nan 8.280 nan 0.000 0.513 48 L N 0.439 121.595 121.223 -0.112 0.000 2.109 48 L HA -0.144 4.196 4.340 0.001 0.000 0.207 48 L C 2.698 179.658 176.870 0.151 0.000 1.086 48 L CA 1.042 55.871 54.840 -0.017 0.000 0.760 48 L CB -0.178 41.951 42.059 0.116 0.000 0.910 48 L HN 0.165 nan 8.230 nan 0.000 0.437 49 K N -0.249 120.246 120.400 0.158 0.000 2.097 49 K HA -0.196 4.124 4.320 0.001 0.000 0.206 49 K C 2.171 178.932 176.600 0.269 0.000 1.049 49 K CA 1.248 57.759 56.287 0.373 0.000 0.933 49 K CB -0.122 32.575 32.500 0.330 0.000 0.717 49 K HN 0.384 nan 8.250 nan 0.000 0.442 50 Q N -0.269 119.567 119.800 0.060 0.000 2.079 50 Q HA -0.187 4.153 4.340 0.001 0.000 0.200 50 Q C 2.201 178.151 176.000 -0.084 0.000 0.974 50 Q CA 1.182 56.963 55.803 -0.036 0.000 0.840 50 Q CB -0.185 28.481 28.738 -0.121 0.000 0.898 50 Q HN 0.467 nan 8.270 nan 0.000 0.430 51 H N -0.506 118.402 119.070 -0.270 0.000 2.421 51 H HA -0.138 4.419 4.556 0.001 0.000 0.298 51 H C 0.305 175.444 175.328 -0.314 0.000 1.087 51 H CA 1.194 57.030 56.048 -0.354 0.000 1.330 51 H CB 0.284 29.756 29.762 -0.484 0.000 1.388 51 H HN 0.255 nan 8.280 nan 0.000 0.526 52 Y N 0.108 120.540 120.300 0.221 0.000 2.708 52 Y HA 0.187 4.737 4.550 0.000 0.000 0.287 52 Y C 1.970 177.995 175.900 0.207 0.000 1.145 52 Y CA -0.442 57.833 58.100 0.293 0.000 1.249 52 Y CB -0.196 38.581 38.460 0.528 0.000 1.152 52 Y HN 0.107 nan 8.280 nan 0.000 0.532 53 I N -0.078 120.581 120.570 0.148 0.000 2.194 53 I HA -0.357 3.813 4.170 0.001 0.000 0.246 53 I C 1.308 177.391 176.117 -0.057 0.000 1.093 53 I CA 1.587 62.886 61.300 -0.001 0.000 1.355 53 I CB -0.034 37.948 38.000 -0.030 0.000 1.046 53 I HN 0.189 nan 8.210 nan 0.000 0.413 54 D N 0.502 120.904 120.400 0.003 0.000 2.384 54 D HA -0.055 4.586 4.640 0.001 0.000 0.222 54 D C 1.423 177.725 176.300 0.005 0.000 0.976 54 D CA 0.999 54.999 54.000 0.000 0.000 0.915 54 D CB -0.009 40.809 40.800 0.030 0.000 0.896 54 D HN 0.378 nan 8.370 nan 0.000 0.523 55 L N -0.079 121.158 121.223 0.023 0.000 3.122 55 L HA 0.187 4.527 4.340 0.001 0.000 0.274 55 L C 1.709 178.384 176.870 -0.325 0.000 1.222 55 L CA -0.188 54.656 54.840 0.007 0.000 1.028 55 L CB 0.348 42.606 42.059 0.331 0.000 1.386 55 L HN -0.056 nan 8.230 nan 0.000 0.578 56 K N -1.232 118.768 120.400 -0.666 0.000 2.362 56 K HA -0.070 4.251 4.320 0.001 0.000 0.200 56 K C 0.093 176.295 176.600 -0.663 0.000 1.046 56 K CA 1.082 56.568 56.287 -1.335 0.000 0.952 56 K CB 0.085 31.980 32.500 -1.008 0.000 0.753 56 K HN 0.129 nan 8.250 nan 0.000 0.466 57 D N 0.863 121.034 120.400 -0.381 0.000 2.615 57 D HA 0.130 4.770 4.640 0.001 0.000 0.236 57 D C -0.591 175.567 176.300 -0.236 0.000 1.233 57 D CA -0.082 53.772 54.000 -0.243 0.000 0.829 57 D CB 0.457 41.155 40.800 -0.170 0.000 1.024 57 D HN 0.030 nan 8.370 nan 0.000 0.490 58 R N 0.228 120.529 120.500 -0.331 0.000 2.589 58 R HA 0.376 4.716 4.340 0.001 0.000 0.293 58 R C -1.580 174.427 176.300 -0.490 0.000 0.963 58 R CA -1.781 54.008 56.100 -0.517 0.000 0.905 58 R CB 1.026 30.734 30.300 -0.987 0.000 1.144 58 R HN -0.205 nan 8.270 nan 0.000 0.459 59 P HA -0.239 nan 4.420 nan 0.000 0.217 59 P C 0.731 177.982 177.300 -0.083 0.000 1.162 59 P CA 1.527 64.531 63.100 -0.159 0.000 0.901 59 P CB -0.046 31.614 31.700 -0.066 0.000 0.793 60 F N -2.614 117.372 119.950 0.061 0.000 2.293 60 F HA -0.015 4.513 4.527 0.000 0.000 0.300 60 F C 2.030 177.853 175.800 0.038 0.000 1.086 60 F CA -0.025 57.998 58.000 0.037 0.000 1.375 60 F CB -1.955 37.045 39.000 -0.001 0.000 1.045 60 F HN -0.178 nan 8.300 nan 0.000 0.516 61 F N 3.001 122.920 119.950 -0.053 0.000 2.053 61 F HA -0.230 4.297 4.527 0.001 0.000 0.295 61 F C -0.642 175.193 175.800 0.058 0.000 1.102 61 F CA 2.455 60.471 58.000 0.027 0.000 1.225 61 F CB -1.910 37.037 39.000 -0.089 0.000 0.961 61 F HN -0.014 nan 8.300 nan 0.000 0.495 62 P HA -0.112 nan 4.420 nan 0.000 0.215 62 P C 1.789 179.037 177.300 -0.086 0.000 1.157 62 P CA 2.382 65.427 63.100 -0.092 0.000 0.868 62 P CB -0.583 31.141 31.700 0.039 0.000 0.788 63 G N 0.047 108.857 108.800 0.017 0.000 2.421 63 G HA2 -0.257 3.703 3.960 0.001 0.000 0.216 63 G HA3 -0.257 3.703 3.960 0.001 0.000 0.216 63 G C 1.475 176.421 174.900 0.076 0.000 1.171 63 G CA 0.676 45.819 45.100 0.071 0.000 0.775 63 G HN 0.225 nan 8.290 nan 0.000 0.543 64 L N 0.977 122.188 121.223 -0.020 0.000 2.043 64 L HA -0.078 4.263 4.340 0.001 0.000 0.212 64 L C 2.858 179.627 176.870 -0.169 0.000 1.075 64 L CA 1.643 56.372 54.840 -0.185 0.000 0.752 64 L CB -0.566 41.290 42.059 -0.338 0.000 0.891 64 L HN 0.099 nan 8.230 nan 0.000 0.432 65 V N -0.207 119.553 119.914 -0.256 0.000 2.307 65 V HA -0.248 3.873 4.120 0.001 0.000 0.245 65 V C 2.611 178.686 176.094 -0.032 0.000 1.045 65 V CA 1.893 64.090 62.300 -0.173 0.000 1.024 65 V CB -0.784 30.822 31.823 -0.361 0.000 0.651 65 V HN 0.529 nan 8.190 nan 0.000 0.449 66 K N -0.097 120.289 120.400 -0.024 0.000 2.063 66 K HA -0.234 4.087 4.320 0.001 0.000 0.208 66 K C 2.067 178.709 176.600 0.070 0.000 1.048 66 K CA 1.799 58.094 56.287 0.013 0.000 0.928 66 K CB -0.700 31.802 32.500 0.003 0.000 0.713 66 K HN 0.415 nan 8.250 nan 0.000 0.442 67 Y N 0.654 120.928 120.300 -0.045 0.000 2.036 67 Y HA -0.210 4.340 4.550 0.001 0.000 0.273 67 Y C 2.001 177.899 175.900 -0.002 0.000 1.135 67 Y CA 2.240 60.324 58.100 -0.027 0.000 1.106 67 Y CB -0.233 38.200 38.460 -0.045 0.000 0.976 67 Y HN 0.041 nan 8.280 nan 0.000 0.483 68 M N -0.016 119.753 119.600 0.281 0.000 2.623 68 M HA -0.189 4.291 4.480 0.001 0.000 0.258 68 M C 1.321 177.708 176.300 0.146 0.000 1.067 68 M CA 1.425 56.849 55.300 0.207 0.000 1.068 68 M CB -1.378 31.355 32.600 0.221 0.000 1.409 68 M HN 0.418 nan 8.290 nan 0.000 0.504 69 N N -0.077 118.685 118.700 0.105 0.000 2.254 69 N HA -0.037 4.704 4.740 0.001 0.000 0.190 69 N C 1.528 177.055 175.510 0.028 0.000 1.107 69 N CA 0.722 53.804 53.050 0.053 0.000 0.869 69 N CB 0.252 38.757 38.487 0.031 0.000 0.983 69 N HN 0.219 nan 8.380 nan 0.000 0.487 70 S N -1.815 113.905 115.700 0.033 0.000 2.419 70 S HA 0.142 4.612 4.470 0.001 0.000 0.233 70 S C 0.972 175.572 174.600 -0.001 0.000 1.016 70 S CA 0.696 58.894 58.200 -0.003 0.000 0.974 70 S CB -0.226 62.947 63.200 -0.046 0.000 0.786 70 S HN 0.286 nan 8.310 nan 0.000 0.492 71 G N 0.801 109.610 108.800 0.015 0.000 2.684 71 G HA2 0.596 4.556 3.960 0.001 0.000 0.290 71 G HA3 0.596 4.556 3.960 0.001 0.000 0.290 71 G C -3.473 171.406 174.900 -0.036 0.000 1.425 71 G CA -1.559 43.541 45.100 -0.000 0.000 0.822 71 G HN 0.089 nan 8.290 nan 0.000 0.482 72 P HA 0.394 nan 4.420 nan 0.000 0.274 72 P C -0.004 177.161 177.300 -0.225 0.000 1.231 72 P CA -0.109 62.792 63.100 -0.331 0.000 0.790 72 P CB 1.657 32.909 31.700 -0.745 0.000 0.951 73 V N -0.055 119.728 119.914 -0.218 0.000 3.046 73 V HA 0.612 4.733 4.120 0.001 0.000 0.316 73 V C -0.481 175.615 176.094 0.003 0.000 1.104 73 V CA -1.046 61.231 62.300 -0.038 0.000 1.006 73 V CB 2.024 33.867 31.823 0.033 0.000 1.058 73 V HN 0.228 nan 8.190 nan 0.000 0.440 74 V N 2.346 122.316 119.914 0.093 0.000 2.334 74 V HA 0.778 4.899 4.120 0.001 0.000 0.281 74 V C 0.560 176.656 176.094 0.003 0.000 1.016 74 V CA 0.084 62.479 62.300 0.159 0.000 0.832 74 V CB 0.940 32.882 31.823 0.197 0.000 0.999 74 V HN 1.328 nan 8.190 nan 0.000 0.439 75 A N 7.267 130.108 122.820 0.036 0.000 2.290 75 A HA 0.966 5.286 4.320 0.001 0.000 0.310 75 A C -0.397 177.329 177.584 0.237 0.000 1.202 75 A CA -0.399 51.610 52.037 -0.046 0.000 0.837 75 A CB 0.753 19.787 19.000 0.056 0.000 1.139 75 A HN 0.823 nan 8.150 nan 0.000 0.509 76 M N 1.468 121.064 119.600 -0.006 0.000 2.618 76 M HA 0.547 5.028 4.480 0.001 0.000 0.281 76 M C -1.346 174.810 176.300 -0.240 0.000 1.267 76 M CA -0.748 54.510 55.300 -0.071 0.000 0.845 76 M CB 2.559 35.033 32.600 -0.210 0.000 1.732 76 M HN 0.267 nan 8.290 nan 0.000 0.461 77 V N 0.672 120.297 119.914 -0.481 0.000 2.577 77 V HA 0.488 4.608 4.120 0.001 0.000 0.303 77 V C -1.849 173.967 176.094 -0.463 0.000 1.042 77 V CA -0.439 61.644 62.300 -0.361 0.000 0.872 77 V CB 1.722 33.276 31.823 -0.448 0.000 0.998 77 V HN 0.795 nan 8.190 nan 0.000 0.423 78 W N 2.502 123.682 121.300 -0.199 0.000 2.632 78 W HA 0.650 5.311 4.660 0.001 0.000 0.328 78 W C 0.099 176.543 176.519 -0.125 0.000 1.044 78 W CA -0.360 56.892 57.345 -0.155 0.000 1.225 78 W CB 1.629 30.950 29.460 -0.232 0.000 1.396 78 W HN 0.589 nan 8.180 nan 0.000 0.499 79 E N 1.999 122.318 120.200 0.198 0.000 2.202 79 E HA 0.788 5.138 4.350 0.001 0.000 0.272 79 E C -0.002 176.780 176.600 0.304 0.000 0.951 79 E CA -0.659 55.830 56.400 0.147 0.000 0.813 79 E CB 1.638 31.382 29.700 0.073 0.000 1.151 79 E HN 0.632 nan 8.360 nan 0.000 0.398 80 G N 1.893 110.854 108.800 0.269 0.000 2.347 80 G HA2 0.171 4.131 3.960 0.001 0.000 0.303 80 G HA3 0.171 4.131 3.960 0.001 0.000 0.303 80 G C -1.649 173.459 174.900 0.346 0.000 1.481 80 G CA -0.857 44.544 45.100 0.502 0.000 0.914 80 G HN 0.606 nan 8.290 nan 0.000 0.638 81 L N 1.653 123.105 121.223 0.381 0.000 2.698 81 L HA 0.398 4.739 4.340 0.001 0.000 0.272 81 L C 1.128 178.155 176.870 0.261 0.000 1.154 81 L CA 0.852 55.819 54.840 0.211 0.000 0.964 81 L CB -0.644 41.540 42.059 0.208 0.000 1.272 81 L HN 0.799 nan 8.230 nan 0.000 0.483 82 N N 2.331 121.119 118.700 0.147 0.000 2.776 82 N HA -0.194 4.547 4.740 0.001 0.000 0.250 82 N C 1.029 176.594 175.510 0.092 0.000 1.112 82 N CA 0.912 54.032 53.050 0.117 0.000 0.733 82 N CB -0.882 37.681 38.487 0.128 0.000 1.097 82 N HN 0.554 nan 8.380 nan 0.000 0.558 83 V N -1.256 118.661 119.914 0.004 0.000 2.313 83 V HA -0.323 3.797 4.120 0.001 0.000 0.253 83 V C 2.397 178.396 176.094 -0.158 0.000 1.070 83 V CA 2.436 64.557 62.300 -0.298 0.000 1.057 83 V CB -0.822 30.780 31.823 -0.367 0.000 0.653 83 V HN 0.223 nan 8.190 nan 0.000 0.450 84 V N 0.202 120.084 119.914 -0.052 0.000 2.255 84 V HA -0.319 3.801 4.120 0.001 0.000 0.247 84 V C 2.544 178.640 176.094 0.004 0.000 1.051 84 V CA 2.680 64.970 62.300 -0.015 0.000 1.018 84 V CB -0.758 31.072 31.823 0.011 0.000 0.641 84 V HN 0.613 nan 8.190 nan 0.000 0.445 85 K N 0.275 120.688 120.400 0.023 0.000 1.984 85 K HA -0.206 4.115 4.320 0.001 0.000 0.209 85 K C 2.335 178.960 176.600 0.043 0.000 1.046 85 K CA 2.172 58.479 56.287 0.034 0.000 0.934 85 K CB -0.444 32.081 32.500 0.042 0.000 0.717 85 K HN 0.668 nan 8.250 nan 0.000 0.438 86 T N -2.041 112.559 114.554 0.076 0.000 2.821 86 T HA -0.040 4.310 4.350 0.001 0.000 0.267 86 T C 2.079 176.826 174.700 0.078 0.000 1.046 86 T CA 1.146 63.311 62.100 0.108 0.000 1.139 86 T CB -0.961 68.051 68.868 0.240 0.000 0.871 86 T HN 0.355 nan 8.240 nan 0.000 0.454 87 G N 1.875 110.701 108.800 0.044 0.000 2.476 87 G HA2 -0.240 3.721 3.960 0.001 0.000 0.218 87 G HA3 -0.240 3.721 3.960 0.001 0.000 0.218 87 G C 1.910 176.844 174.900 0.057 0.000 1.164 87 G CA 0.600 45.736 45.100 0.061 0.000 0.768 87 G HN 0.539 nan 8.290 nan 0.000 0.560 88 R N -0.175 120.343 120.500 0.029 0.000 2.096 88 R HA -0.007 4.333 4.340 0.001 0.000 0.235 88 R C 2.622 178.929 176.300 0.011 0.000 1.127 88 R CA 1.044 57.154 56.100 0.018 0.000 0.968 88 R CB -0.586 29.720 30.300 0.011 0.000 0.861 88 R HN 0.329 nan 8.270 nan 0.000 0.440 89 V N 1.546 121.464 119.914 0.007 0.000 2.343 89 V HA -0.259 3.862 4.120 0.001 0.000 0.247 89 V C 2.338 178.414 176.094 -0.031 0.000 1.051 89 V CA 1.778 64.074 62.300 -0.006 0.000 1.036 89 V CB -0.385 31.437 31.823 -0.002 0.000 0.654 89 V HN 0.312 nan 8.190 nan 0.000 0.451 90 M N -1.075 118.491 119.600 -0.057 0.000 2.175 90 M HA -0.143 4.337 4.480 0.001 0.000 0.264 90 M C 2.080 178.340 176.300 -0.067 0.000 1.063 90 M CA 1.628 56.853 55.300 -0.123 0.000 1.119 90 M CB -0.394 32.024 32.600 -0.303 0.000 1.377 90 M HN 0.259 nan 8.290 nan 0.000 0.415 91 L N -0.188 121.032 121.223 -0.005 0.000 2.156 91 L HA 0.102 4.442 4.340 0.001 0.000 0.208 91 L C 1.314 178.198 176.870 0.024 0.000 1.095 91 L CA 1.449 56.314 54.840 0.042 0.000 0.770 91 L CB -1.053 41.041 42.059 0.058 0.000 0.914 91 L HN 0.481 nan 8.230 nan 0.000 0.439 92 G N -1.033 107.770 108.800 0.004 0.000 2.631 92 G HA2 -0.154 3.806 3.960 0.001 0.000 0.504 92 G HA3 -0.154 3.806 3.960 0.001 0.000 0.504 92 G C -0.581 174.324 174.900 0.008 0.000 1.306 92 G CA -0.834 44.265 45.100 -0.001 0.000 0.897 92 G HN 0.008 nan 8.290 nan 0.000 0.520 93 E N -0.180 120.023 120.200 0.005 0.000 2.404 93 E HA 0.284 4.634 4.350 0.001 0.000 0.261 93 E C 1.815 178.425 176.600 0.017 0.000 1.074 93 E CA 0.512 56.919 56.400 0.011 0.000 0.917 93 E CB 0.495 30.199 29.700 0.007 0.000 0.965 93 E HN 0.549 nan 8.360 nan 0.000 0.433 94 T N 0.963 115.530 114.554 0.021 0.000 2.881 94 T HA -0.155 4.195 4.350 0.001 0.000 0.270 94 T C 0.932 175.637 174.700 0.008 0.000 1.068 94 T CA 0.941 63.055 62.100 0.023 0.000 1.131 94 T CB -0.069 68.818 68.868 0.031 0.000 0.871 94 T HN 0.234 nan 8.240 nan 0.000 0.479 95 N N 1.675 120.378 118.700 0.005 0.000 2.462 95 N HA 0.181 4.922 4.740 0.001 0.000 0.242 95 N C -2.344 173.168 175.510 0.004 0.000 1.010 95 N CA -2.516 50.533 53.050 -0.001 0.000 0.939 95 N CB 1.743 40.230 38.487 -0.000 0.000 1.127 95 N HN -0.098 nan 8.380 nan 0.000 0.509 96 P HA -0.135 nan 4.420 nan 0.000 0.219 96 P C 0.696 177.997 177.300 0.003 0.000 1.144 96 P CA 1.205 64.311 63.100 0.010 0.000 0.806 96 P CB 0.250 31.961 31.700 0.019 0.000 0.771 97 A N -0.521 122.300 122.820 0.003 0.000 2.015 97 A HA -0.169 4.151 4.320 0.001 0.000 0.219 97 A C 1.668 179.250 177.584 -0.003 0.000 1.163 97 A CA 1.781 53.818 52.037 0.001 0.000 0.646 97 A CB -0.796 18.206 19.000 0.004 0.000 0.806 97 A HN 0.114 nan 8.150 nan 0.000 0.448 98 D N -0.555 119.844 120.400 -0.002 0.000 2.379 98 D HA 0.122 4.763 4.640 0.001 0.000 0.208 98 D C 0.002 176.297 176.300 -0.008 0.000 1.065 98 D CA 0.166 54.164 54.000 -0.004 0.000 0.848 98 D CB 0.159 40.959 40.800 0.001 0.000 0.949 98 D HN 0.180 nan 8.370 nan 0.000 0.509 99 S N 2.077 117.771 115.700 -0.010 0.000 2.516 99 S HA 0.078 4.549 4.470 0.001 0.000 0.282 99 S C 0.600 175.183 174.600 -0.030 0.000 1.286 99 S CA -0.220 57.970 58.200 -0.016 0.000 1.066 99 S CB 1.046 64.238 63.200 -0.013 0.000 0.884 99 S HN -0.027 nan 8.310 nan 0.000 0.491 100 K N 3.406 123.786 120.400 -0.034 0.000 2.237 100 K HA 0.289 4.610 4.320 0.001 0.000 0.270 100 K C -2.595 173.967 176.600 -0.065 0.000 1.015 100 K CA -2.388 53.873 56.287 -0.043 0.000 0.949 100 K CB -0.066 32.411 32.500 -0.038 0.000 0.976 100 K HN 0.264 nan 8.250 nan 0.000 0.472 101 P HA -0.021 nan 4.420 nan 0.000 0.265 101 P C 0.663 177.902 177.300 -0.101 0.000 1.193 101 P CA 0.925 63.967 63.100 -0.097 0.000 0.765 101 P CB 0.462 32.114 31.700 -0.080 0.000 0.823 102 G N 1.324 110.043 108.800 -0.135 0.000 2.316 102 G HA2 -0.170 3.791 3.960 0.001 0.000 0.203 102 G HA3 -0.170 3.791 3.960 0.001 0.000 0.203 102 G C 0.301 175.127 174.900 -0.124 0.000 0.999 102 G CA 0.174 45.202 45.100 -0.121 0.000 0.649 102 G HN 0.765 nan 8.290 nan 0.000 0.489 103 T N -0.580 113.902 114.554 -0.119 0.000 2.902 103 T HA 0.724 5.074 4.350 0.001 0.000 0.280 103 T C 1.726 176.368 174.700 -0.098 0.000 0.992 103 T CA -0.130 61.915 62.100 -0.091 0.000 1.015 103 T CB 1.804 70.636 68.868 -0.059 0.000 1.044 103 T HN 0.178 nan 8.240 nan 0.000 0.520 104 I N 0.549 121.122 120.570 0.004 0.000 2.118 104 I HA -0.214 3.956 4.170 0.001 0.000 0.241 104 I C 3.111 179.319 176.117 0.152 0.000 1.070 104 I CA 1.523 62.925 61.300 0.169 0.000 1.327 104 I CB -0.317 37.812 38.000 0.215 0.000 1.034 104 I HN 0.688 nan 8.210 nan 0.000 0.405 105 R N 0.408 120.957 120.500 0.082 0.000 2.075 105 R HA -0.087 4.254 4.340 0.001 0.000 0.232 105 R C 2.387 178.683 176.300 -0.007 0.000 1.126 105 R CA 1.395 57.535 56.100 0.066 0.000 0.963 105 R CB -0.725 29.603 30.300 0.046 0.000 0.858 105 R HN 0.458 nan 8.270 nan 0.000 0.435 106 G N 0.916 109.681 108.800 -0.059 0.000 2.448 106 G HA2 -0.224 3.736 3.960 0.001 0.000 0.219 106 G HA3 -0.224 3.736 3.960 0.001 0.000 0.219 106 G C 0.829 175.624 174.900 -0.175 0.000 1.127 106 G CA 0.827 45.871 45.100 -0.093 0.000 0.766 106 G HN 0.232 nan 8.290 nan 0.000 0.552 107 D N -0.394 119.803 120.400 -0.338 0.000 2.277 107 D HA 0.084 4.725 4.640 0.001 0.000 0.209 107 D C 1.481 177.400 176.300 -0.635 0.000 0.970 107 D CA 0.427 54.047 54.000 -0.633 0.000 0.874 107 D CB 0.029 40.123 40.800 -1.177 0.000 0.982 107 D HN 0.390 nan 8.370 nan 0.000 0.504 108 F N 0.246 120.201 119.950 0.009 0.000 2.724 108 F HA 0.188 4.715 4.527 0.001 0.000 0.306 108 F C 1.087 176.899 175.800 0.020 0.000 1.100 108 F CA -0.713 57.296 58.000 0.016 0.000 1.255 108 F CB 0.073 39.086 39.000 0.021 0.000 1.072 108 F HN -0.035 nan 8.300 nan 0.000 0.589 109 C N -1.377 118.009 119.300 0.144 0.000 3.154 109 C HA 0.740 5.201 4.460 0.001 0.000 0.312 109 C C 0.990 176.014 174.990 0.056 0.000 1.349 109 C CA -0.898 58.182 59.018 0.104 0.000 1.518 109 C CB 1.099 28.903 27.740 0.107 0.000 1.934 109 C HN 0.317 nan 8.230 nan 0.000 0.462 110 I N -0.314 120.287 120.570 0.051 0.000 3.570 110 I HA 0.180 4.350 4.170 0.001 0.000 0.270 110 I C 0.937 177.071 176.117 0.029 0.000 1.162 110 I CA 0.212 61.532 61.300 0.034 0.000 1.413 110 I CB -0.190 37.830 38.000 0.033 0.000 1.437 110 I HN 0.757 nan 8.210 nan 0.000 0.457 111 Q N 1.203 121.026 119.800 0.037 0.000 2.222 111 Q HA 0.253 4.593 4.340 0.001 0.000 0.252 111 Q C 0.798 176.810 176.000 0.019 0.000 0.926 111 Q CA -0.310 55.511 55.803 0.031 0.000 0.899 111 Q CB 2.589 31.353 28.738 0.043 0.000 1.250 111 Q HN 0.085 nan 8.270 nan 0.000 0.441 112 V N 2.696 122.608 119.914 -0.002 0.000 2.407 112 V HA -0.187 3.934 4.120 0.001 0.000 0.248 112 V C 1.868 177.919 176.094 -0.072 0.000 1.055 112 V CA 2.106 64.384 62.300 -0.037 0.000 1.049 112 V CB -1.094 30.695 31.823 -0.056 0.000 0.662 112 V HN 1.031 nan 8.190 nan 0.000 0.455 113 G N 0.754 109.530 108.800 -0.040 0.000 2.440 113 G HA2 -0.194 3.766 3.960 0.001 0.000 0.218 113 G HA3 -0.194 3.766 3.960 0.001 0.000 0.218 113 G C 1.132 176.020 174.900 -0.021 0.000 1.154 113 G CA 0.352 45.426 45.100 -0.043 0.000 0.767 113 G HN 0.468 nan 8.290 nan 0.000 0.552 114 R N 1.337 121.890 120.500 0.087 0.000 3.050 114 R HA 0.136 4.477 4.340 0.001 0.000 0.275 114 R C -0.239 176.100 176.300 0.066 0.000 1.373 114 R CA -0.351 55.828 56.100 0.132 0.000 1.612 114 R CB 0.170 30.569 30.300 0.165 0.000 1.218 114 R HN 0.446 nan 8.270 nan 0.000 0.621 115 N N 2.427 121.139 118.700 0.020 0.000 2.327 115 N HA -0.025 4.715 4.740 0.001 0.000 0.231 115 N C 1.275 176.821 175.510 0.061 0.000 1.130 115 N CA -0.249 52.822 53.050 0.035 0.000 0.845 115 N CB -0.483 38.010 38.487 0.010 0.000 1.073 115 N HN 0.679 nan 8.380 nan 0.000 0.496 116 I N -3.972 116.643 120.570 0.075 0.000 3.625 116 I HA -0.407 3.763 4.170 0.001 0.000 0.179 116 I C -0.143 176.017 176.117 0.072 0.000 0.461 116 I CA 1.531 62.880 61.300 0.082 0.000 1.237 116 I CB -1.145 36.913 38.000 0.096 0.000 1.055 116 I HN 0.300 nan 8.210 nan 0.000 0.269 117 I N -0.585 120.030 120.570 0.074 0.000 3.102 117 I HA 0.581 4.751 4.170 0.001 0.000 0.310 117 I C -1.032 175.147 176.117 0.103 0.000 1.246 117 I CA -0.883 60.459 61.300 0.069 0.000 0.979 117 I CB 2.260 40.301 38.000 0.068 0.000 1.267 117 I HN 0.296 nan 8.210 nan 0.000 0.451 118 H N 3.427 122.488 119.070 -0.015 0.000 2.679 118 H HA 0.782 5.338 4.556 0.001 0.000 0.360 118 H C -1.130 174.198 175.328 0.000 0.000 1.105 118 H CA -0.308 55.753 56.048 0.022 0.000 1.196 118 H CB 2.098 31.892 29.762 0.053 0.000 1.636 118 H HN 0.697 nan 8.280 nan 0.000 0.531 119 G N 2.297 110.650 108.800 -0.745 0.000 2.591 119 G HA2 0.415 4.375 3.960 0.001 0.000 0.306 119 G HA3 0.415 4.375 3.960 0.001 0.000 0.306 119 G C -1.009 173.564 174.900 -0.544 0.000 1.334 119 G CA -0.867 43.906 45.100 -0.546 0.000 0.981 119 G HN 0.681 nan 8.290 nan 0.000 0.491 120 S N 0.837 116.395 115.700 -0.237 0.000 2.552 120 S HA 0.053 4.523 4.470 0.001 0.000 0.289 120 S C 1.293 175.907 174.600 0.025 0.000 1.304 120 S CA 0.067 58.281 58.200 0.023 0.000 1.063 120 S CB 1.014 64.287 63.200 0.121 0.000 0.848 120 S HN 0.794 nan 8.310 nan 0.000 0.499 121 D N 0.581 121.028 120.400 0.078 0.000 2.347 121 D HA -0.026 4.615 4.640 0.001 0.000 0.213 121 D C 0.554 176.884 176.300 0.050 0.000 0.985 121 D CA 0.324 54.362 54.000 0.064 0.000 0.879 121 D CB 0.033 40.884 40.800 0.085 0.000 0.919 121 D HN 0.478 nan 8.370 nan 0.000 0.526 122 S N -0.990 114.741 115.700 0.052 0.000 2.595 122 S HA 0.250 4.720 4.470 0.001 0.000 0.270 122 S C 0.830 175.456 174.600 0.044 0.000 1.145 122 S CA -0.291 57.934 58.200 0.042 0.000 0.825 122 S CB 1.359 64.582 63.200 0.038 0.000 1.107 122 S HN -0.059 nan 8.310 nan 0.000 0.461 123 V N -0.155 119.780 119.914 0.035 0.000 2.392 123 V HA -0.076 4.045 4.120 0.001 0.000 0.249 123 V C 2.409 178.524 176.094 0.036 0.000 1.059 123 V CA 2.050 64.371 62.300 0.035 0.000 1.051 123 V CB -1.284 30.555 31.823 0.027 0.000 0.658 123 V HN 0.955 nan 8.190 nan 0.000 0.455 124 K N 0.700 121.119 120.400 0.031 0.000 2.057 124 K HA -0.108 4.212 4.320 0.001 0.000 0.206 124 K C 2.357 178.974 176.600 0.028 0.000 1.050 124 K CA 1.662 57.964 56.287 0.025 0.000 0.935 124 K CB -0.189 32.323 32.500 0.020 0.000 0.715 124 K HN 0.573 nan 8.250 nan 0.000 0.439 125 S N 0.507 116.229 115.700 0.036 0.000 2.387 125 S HA -0.063 4.407 4.470 0.001 0.000 0.226 125 S C 1.985 176.622 174.600 0.061 0.000 1.026 125 S CA 0.875 59.098 58.200 0.038 0.000 0.972 125 S CB -0.131 63.103 63.200 0.057 0.000 0.814 125 S HN 0.468 nan 8.310 nan 0.000 0.477 126 A N 2.389 125.258 122.820 0.081 0.000 1.873 126 A HA -0.183 4.137 4.320 0.001 0.000 0.218 126 A C 2.091 179.737 177.584 0.102 0.000 1.193 126 A CA 1.511 53.617 52.037 0.115 0.000 0.629 126 A CB -0.587 18.468 19.000 0.092 0.000 0.826 126 A HN 0.353 nan 8.150 nan 0.000 0.447 127 E N 0.026 120.267 120.200 0.068 0.000 2.110 127 E HA -0.166 4.184 4.350 0.001 0.000 0.193 127 E C 1.981 178.613 176.600 0.053 0.000 0.988 127 E CA 1.219 57.655 56.400 0.060 0.000 0.804 127 E CB -0.312 29.413 29.700 0.041 0.000 0.745 127 E HN 0.662 nan 8.360 nan 0.000 0.458 128 K N 0.884 121.303 120.400 0.032 0.000 1.978 128 K HA -0.162 4.158 4.320 0.001 0.000 0.214 128 K C 2.199 178.802 176.600 0.005 0.000 1.049 128 K CA 1.513 57.805 56.287 0.007 0.000 0.939 128 K CB -0.126 32.362 32.500 -0.019 0.000 0.721 128 K HN 0.123 nan 8.250 nan 0.000 0.441 129 E N 0.678 120.870 120.200 -0.015 0.000 2.070 129 E HA -0.225 4.125 4.350 0.001 0.000 0.197 129 E C 2.082 178.660 176.600 -0.036 0.000 1.004 129 E CA 1.431 57.781 56.400 -0.082 0.000 0.805 129 E CB -0.268 29.309 29.700 -0.204 0.000 0.744 129 E HN 0.287 nan 8.360 nan 0.000 0.451 130 I N 1.094 121.715 120.570 0.086 0.000 2.194 130 I HA -0.304 3.867 4.170 0.001 0.000 0.246 130 I C 2.380 178.671 176.117 0.291 0.000 1.093 130 I CA 1.014 62.483 61.300 0.283 0.000 1.355 130 I CB -0.215 37.913 38.000 0.213 0.000 1.046 130 I HN 0.012 nan 8.210 nan 0.000 0.413 131 S N 0.510 116.304 115.700 0.158 0.000 2.387 131 S HA -0.067 4.404 4.470 0.001 0.000 0.226 131 S C 1.964 176.627 174.600 0.104 0.000 1.026 131 S CA 0.771 59.045 58.200 0.123 0.000 0.972 131 S CB -0.249 62.990 63.200 0.066 0.000 0.814 131 S HN 0.399 nan 8.310 nan 0.000 0.477 132 L N -0.563 120.704 121.223 0.073 0.000 2.093 132 L HA -0.037 4.304 4.340 0.001 0.000 0.208 132 L C 1.558 178.444 176.870 0.026 0.000 1.085 132 L CA 1.648 56.488 54.840 -0.001 0.000 0.755 132 L CB -0.378 41.617 42.059 -0.106 0.000 0.904 132 L HN 0.441 nan 8.230 nan 0.000 0.435 133 W N -1.135 120.133 121.300 -0.052 0.000 2.630 133 W HA 0.100 4.760 4.660 0.001 0.000 0.271 133 W C 0.485 176.789 176.519 -0.358 0.000 1.244 133 W CA -0.324 56.924 57.345 -0.163 0.000 1.353 133 W CB -0.007 29.244 29.460 -0.349 0.000 1.080 133 W HN -0.111 nan 8.180 nan 0.000 0.594 134 F N 0.556 120.657 119.950 0.253 0.000 2.538 134 F HA 0.417 4.944 4.527 0.001 0.000 0.325 134 F C 0.335 176.189 175.800 0.089 0.000 1.066 134 F CA -1.488 56.612 58.000 0.168 0.000 0.946 134 F CB 1.135 40.239 39.000 0.173 0.000 1.199 134 F HN -0.582 nan 8.300 nan 0.000 0.473 135 K N 3.299 123.859 120.400 0.267 0.000 2.156 135 K HA 0.246 4.566 4.320 0.001 0.000 0.271 135 K C -1.782 174.908 176.600 0.151 0.000 0.995 135 K CA -1.612 54.764 56.287 0.148 0.000 0.890 135 K CB 1.329 33.886 32.500 0.095 0.000 1.073 135 K HN 0.248 nan 8.250 nan 0.000 0.454 136 P HA -0.266 nan 4.420 nan 0.000 0.217 136 P C 0.763 178.099 177.300 0.060 0.000 1.151 136 P CA 1.557 64.701 63.100 0.074 0.000 0.849 136 P CB 0.326 32.057 31.700 0.050 0.000 0.787 137 E N -0.164 120.072 120.200 0.060 0.000 2.478 137 E HA -0.126 4.224 4.350 0.001 0.000 0.198 137 E C 1.614 178.249 176.600 0.058 0.000 1.046 137 E CA 0.334 56.763 56.400 0.048 0.000 0.870 137 E CB -0.089 29.636 29.700 0.040 0.000 0.818 137 E HN 0.394 nan 8.360 nan 0.000 0.527 138 E N -0.230 120.024 120.200 0.090 0.000 2.318 138 E HA 0.040 4.391 4.350 0.001 0.000 0.193 138 E C 0.088 176.709 176.600 0.035 0.000 0.998 138 E CA -0.014 56.453 56.400 0.112 0.000 0.859 138 E CB 0.351 30.205 29.700 0.257 0.000 0.812 138 E HN 0.235 nan 8.360 nan 0.000 0.492 139 L N 2.976 124.197 121.223 -0.004 0.000 2.363 139 L HA 0.150 4.490 4.340 0.001 0.000 0.286 139 L C -0.173 176.685 176.870 -0.020 0.000 1.106 139 L CA -0.342 54.453 54.840 -0.075 0.000 0.859 139 L CB 0.371 42.382 42.059 -0.081 0.000 1.223 139 L HN -0.117 nan 8.230 nan 0.000 0.446 140 V N 2.708 122.622 119.914 0.001 0.000 2.530 140 V HA 0.136 4.256 4.120 0.001 0.000 0.282 140 V C 0.198 176.371 176.094 0.132 0.000 1.048 140 V CA -0.456 61.889 62.300 0.076 0.000 0.997 140 V CB 1.283 33.162 31.823 0.093 0.000 0.987 140 V HN 0.590 nan 8.190 nan 0.000 0.477 141 D N 4.713 125.183 120.400 0.117 0.000 2.381 141 D HA 0.546 5.186 4.640 0.001 0.000 0.235 141 D C -0.775 175.614 176.300 0.148 0.000 1.068 141 D CA 0.041 54.075 54.000 0.057 0.000 0.832 141 D CB 1.957 42.758 40.800 0.001 0.000 1.101 141 D HN 0.636 nan 8.370 nan 0.000 0.515 142 Y N -0.918 119.366 120.300 -0.028 0.000 2.689 142 Y HA 0.559 5.109 4.550 0.001 0.000 0.333 142 Y C -1.149 174.740 175.900 -0.018 0.000 1.190 142 Y CA -1.498 56.590 58.100 -0.019 0.000 1.063 142 Y CB 1.501 39.954 38.460 -0.011 0.000 1.294 142 Y HN 0.010 nan 8.280 nan 0.000 0.466 143 K N 1.541 121.966 120.400 0.041 0.000 2.376 143 K HA 0.557 4.877 4.320 0.001 0.000 0.257 143 K C -1.069 175.582 176.600 0.086 0.000 0.939 143 K CA -0.730 55.519 56.287 -0.064 0.000 0.809 143 K CB 1.374 33.833 32.500 -0.067 0.000 1.121 143 K HN 0.858 nan 8.250 nan 0.000 0.425 144 S N 2.583 118.323 115.700 0.066 0.000 2.537 144 S HA -0.032 4.438 4.470 0.001 0.000 0.286 144 S C 1.608 176.323 174.600 0.193 0.000 1.299 144 S CA -0.591 57.724 58.200 0.191 0.000 1.067 144 S CB 0.263 63.586 63.200 0.206 0.000 0.864 144 S HN 0.859 nan 8.310 nan 0.000 0.494 145 C N 1.097 120.508 119.300 0.185 0.000 2.419 145 C HA 0.219 4.679 4.460 0.001 0.000 0.283 145 C C 1.954 177.072 174.990 0.213 0.000 1.373 145 C CA 0.195 59.316 59.018 0.171 0.000 1.781 145 C CB -1.963 25.864 27.740 0.145 0.000 1.886 145 C HN 0.944 nan 8.230 nan 0.000 0.520 146 A N -0.851 122.104 122.820 0.226 0.000 2.423 146 A HA 0.154 4.474 4.320 0.001 0.000 0.246 146 A C 1.936 179.650 177.584 0.218 0.000 1.278 146 A CA 0.197 52.404 52.037 0.283 0.000 0.903 146 A CB -1.164 17.960 19.000 0.207 0.000 0.997 146 A HN 0.804 nan 8.150 nan 0.000 0.510 147 H N 1.081 120.213 119.070 0.103 0.000 2.319 147 H HA -0.172 4.385 4.556 0.001 0.000 0.297 147 H C 0.610 175.958 175.328 0.034 0.000 1.097 147 H CA 2.073 58.170 56.048 0.082 0.000 1.285 147 H CB 0.118 29.942 29.762 0.105 0.000 1.368 147 H HN 0.414 nan 8.280 nan 0.000 0.495 148 D N -0.623 119.746 120.400 -0.051 0.000 2.350 148 D HA -0.125 4.515 4.640 0.001 0.000 0.216 148 D C 1.475 177.517 176.300 -0.431 0.000 0.968 148 D CA 0.583 54.423 54.000 -0.267 0.000 0.894 148 D CB -0.496 40.107 40.800 -0.330 0.000 0.909 148 D HN 0.564 nan 8.370 nan 0.000 0.520 149 W N -0.142 121.103 121.300 -0.092 0.000 3.114 149 W HA 0.090 4.750 4.660 0.000 0.000 0.279 149 W C 1.825 178.226 176.519 -0.197 0.000 1.277 149 W CA -0.193 57.088 57.345 -0.107 0.000 1.630 149 W CB 0.456 29.873 29.460 -0.071 0.000 1.087 149 W HN -0.219 nan 8.180 nan 0.000 0.637 150 V N -1.417 118.397 119.914 -0.167 0.000 2.949 150 V HA 0.041 4.161 4.120 0.001 0.000 0.245 150 V C -0.009 175.664 176.094 -0.701 0.000 1.086 150 V CA 0.849 62.866 62.300 -0.472 0.000 1.097 150 V CB -0.452 30.958 31.823 -0.689 0.000 0.762 150 V HN -0.125 nan 8.190 nan 0.000 0.470 151 Y N 0.000 120.159 120.300 -0.235 0.000 2.660 151 Y HA 0.000 4.550 4.550 0.001 0.000 0.201 151 Y CA 0.000 57.962 58.100 -0.230 0.000 1.940 151 Y CB 0.000 38.247 38.460 -0.355 0.000 1.050 151 Y HN 0.000 nan 8.280 nan 0.000 0.758