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 3ern_1_A DATA FIRST_RESID 0 DATA SEQUENCE EMRIGHGFDV HAFGGEGPII IGGVRIPYEK GLLAHSDGDV ALHALTDALL DATA SEQUENCE GAAALGDIGK LFPDTDPAFK GADSRELLRE AWRRIQAKGY TLGNVDVTII DATA SEQUENCE AQAPKMLPHI PQMRVFIAED LGCHMDDVNV KATTTEKLGF TGRGEGIACE DATA SEQUENCE AVALLIK 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 0 E HA 0.000 nan 4.350 nan 0.000 0.291 0 E C 0.000 176.643 176.600 0.071 0.000 1.382 0 E CA 0.000 56.429 56.400 0.048 0.000 0.976 0 E CB 0.000 29.724 29.700 0.040 0.000 0.812 1 M N 0.825 120.464 119.600 0.065 0.000 2.644 1 M HA 0.629 5.109 4.480 0.000 0.000 0.316 1 M C -0.250 176.090 176.300 0.067 0.000 1.200 1 M CA -0.808 54.535 55.300 0.072 0.000 0.944 1 M CB 1.859 34.490 32.600 0.053 0.000 1.691 1 M HN -0.032 nan 8.290 nan 0.000 0.471 2 R N 1.328 121.862 120.500 0.056 0.000 2.621 2 R HA 0.597 4.937 4.340 0.000 0.000 0.284 2 R C -1.579 174.720 176.300 -0.002 0.000 0.998 2 R CA -0.843 55.271 56.100 0.024 0.000 0.895 2 R CB 2.684 32.983 30.300 -0.002 0.000 1.195 2 R HN 0.650 nan 8.270 nan 0.000 0.450 3 I N 0.457 121.028 120.570 0.001 0.000 2.498 3 I HA 0.641 4.811 4.170 0.000 0.000 0.301 3 I C -0.195 175.927 176.117 0.007 0.000 0.984 3 I CA -0.013 61.293 61.300 0.009 0.000 1.204 3 I CB 1.887 39.898 38.000 0.019 0.000 1.362 3 I HN 0.708 nan 8.210 nan 0.000 0.471 4 G N 5.155 113.970 108.800 0.025 0.000 2.659 4 G HA2 0.417 4.377 3.960 0.000 0.000 0.296 4 G HA3 0.417 4.377 3.960 0.000 0.000 0.296 4 G C -1.984 172.978 174.900 0.103 0.000 1.369 4 G CA -0.405 44.722 45.100 0.045 0.000 0.937 4 G HN 0.780 nan 8.290 nan 0.000 0.485 5 H N -0.255 118.822 119.070 0.012 0.000 2.806 5 H HA 0.720 5.276 4.556 0.000 0.000 0.367 5 H C -0.791 174.568 175.328 0.051 0.000 1.136 5 H CA -0.308 55.758 56.048 0.030 0.000 1.178 5 H CB 2.167 31.943 29.762 0.023 0.000 1.718 5 H HN 0.897 nan 8.280 nan 0.000 0.540 6 G N 2.672 111.187 108.800 -0.474 0.000 2.612 6 G HA2 0.489 4.449 3.960 0.000 0.000 0.298 6 G HA3 0.489 4.449 3.960 0.000 0.000 0.298 6 G C -2.296 172.458 174.900 -0.243 0.000 1.336 6 G CA -0.612 44.349 45.100 -0.233 0.000 0.953 6 G HN 0.399 nan 8.290 nan 0.000 0.482 7 F N 1.026 120.867 119.950 -0.181 0.000 2.588 7 F HA 0.649 5.176 4.527 0.000 0.000 0.314 7 F C -1.815 173.960 175.800 -0.041 0.000 1.134 7 F CA -0.794 57.149 58.000 -0.096 0.000 0.961 7 F CB 2.674 41.674 39.000 0.001 0.000 1.239 7 F HN 0.518 nan 8.300 nan 0.000 0.448 8 D N 3.678 123.593 120.400 -0.809 0.000 2.753 8 D HA 0.723 5.363 4.640 0.000 0.000 0.224 8 D C -1.876 173.978 176.300 -0.743 0.000 1.213 8 D CA -0.225 53.419 54.000 -0.592 0.000 0.833 8 D CB 2.772 43.420 40.800 -0.254 0.000 1.607 8 D HN 0.367 nan 8.370 nan 0.000 0.463 9 V N 3.519 123.081 119.914 -0.586 0.000 2.686 9 V HA 0.463 4.583 4.120 0.000 0.000 0.306 9 V C -0.927 174.843 176.094 -0.541 0.000 1.065 9 V CA -0.719 61.328 62.300 -0.422 0.000 0.894 9 V CB 2.050 33.725 31.823 -0.247 0.000 1.004 9 V HN 0.619 nan 8.190 nan 0.000 0.424 10 H N 2.057 121.031 119.070 -0.159 0.000 2.637 10 H HA 0.758 5.314 4.556 0.000 0.000 0.363 10 H C 0.010 175.197 175.328 -0.234 0.000 1.131 10 H CA -0.259 55.690 56.048 -0.166 0.000 1.183 10 H CB 2.372 32.053 29.762 -0.136 0.000 1.637 10 H HN 0.815 nan 8.280 nan 0.000 0.531 11 A N 2.521 125.304 122.820 -0.061 0.000 2.302 11 A HA 0.442 4.762 4.320 0.000 0.000 0.285 11 A C -0.586 176.943 177.584 -0.092 0.000 1.105 11 A CA -0.421 51.544 52.037 -0.119 0.000 0.816 11 A CB 0.074 19.039 19.000 -0.059 0.000 1.067 11 A HN 0.418 nan 8.150 nan 0.000 0.489 12 F N 0.782 120.785 119.950 0.089 0.000 2.518 12 F HA 0.490 5.017 4.527 0.000 0.000 0.359 12 F C 1.198 177.028 175.800 0.049 0.000 1.118 12 F CA 0.976 59.029 58.000 0.087 0.000 1.287 12 F CB 0.904 39.983 39.000 0.131 0.000 1.132 12 F HN 0.754 nan 8.300 nan 0.000 0.587 13 G N 0.410 109.360 108.800 0.249 0.000 2.547 13 G HA2 0.523 4.483 3.960 0.000 0.000 0.291 13 G HA3 0.523 4.483 3.960 0.000 0.000 0.291 13 G C -0.142 174.809 174.900 0.084 0.000 1.471 13 G CA 0.011 45.187 45.100 0.126 0.000 0.798 13 G HN 1.050 nan 8.290 nan 0.000 0.504 14 G N -0.029 108.798 108.800 0.045 0.000 2.661 14 G HA2 -0.212 3.748 3.960 0.000 0.000 0.327 14 G HA3 -0.212 3.748 3.960 0.000 0.000 0.327 14 G C 0.177 175.087 174.900 0.017 0.000 1.320 14 G CA 1.129 46.242 45.100 0.022 0.000 0.997 14 G HN 0.930 nan 8.290 nan 0.000 0.543 15 E N -0.151 120.056 120.200 0.012 0.000 2.256 15 E HA 0.545 4.896 4.350 0.000 0.000 0.267 15 E C 0.616 177.225 176.600 0.016 0.000 0.892 15 E CA -0.258 56.140 56.400 -0.005 0.000 0.775 15 E CB 1.548 31.240 29.700 -0.013 0.000 1.207 15 E HN 0.774 nan 8.360 nan 0.000 0.420 16 G N 1.972 110.777 108.800 0.008 0.000 2.562 16 G HA2 0.417 4.377 3.960 0.000 0.000 0.275 16 G HA3 0.417 4.377 3.960 0.000 0.000 0.275 16 G C -2.163 172.749 174.900 0.020 0.000 1.196 16 G CA -0.686 44.437 45.100 0.039 0.000 0.908 16 G HN 0.342 nan 8.290 nan 0.000 0.524 17 P HA 0.443 nan 4.420 nan 0.000 0.283 17 P C -0.066 177.266 177.300 0.052 0.000 1.278 17 P CA -0.612 62.514 63.100 0.043 0.000 0.834 17 P CB 1.505 33.215 31.700 0.016 0.000 1.150 18 I N -1.924 118.688 120.570 0.070 0.000 2.797 18 I HA 0.580 4.750 4.170 0.000 0.000 0.310 18 I C -0.212 175.897 176.117 -0.014 0.000 0.990 18 I CA -1.063 60.267 61.300 0.051 0.000 1.228 18 I CB 1.263 39.326 38.000 0.105 0.000 1.406 18 I HN 0.200 nan 8.210 nan 0.000 0.534 19 I N 5.102 125.651 120.570 -0.036 0.000 2.410 19 I HA 0.496 4.666 4.170 0.000 0.000 0.286 19 I C -1.331 174.743 176.117 -0.073 0.000 1.009 19 I CA -0.553 60.711 61.300 -0.059 0.000 1.111 19 I CB 1.068 39.031 38.000 -0.063 0.000 1.262 19 I HN 0.470 nan 8.210 nan 0.000 0.443 20 I N 6.986 127.519 120.570 -0.060 0.000 2.499 20 I HA 0.373 4.543 4.170 0.000 0.000 0.288 20 I C 0.957 177.065 176.117 -0.016 0.000 1.048 20 I CA -0.521 60.747 61.300 -0.054 0.000 1.062 20 I CB 1.144 39.115 38.000 -0.048 0.000 1.238 20 I HN 0.858 nan 8.210 nan 0.000 0.426 21 G N 4.368 113.158 108.800 -0.018 0.000 2.283 21 G HA2 -0.125 3.835 3.960 0.000 0.000 0.280 21 G HA3 -0.125 3.835 3.960 0.000 0.000 0.280 21 G C 1.067 176.036 174.900 0.116 0.000 1.029 21 G CA 0.896 46.016 45.100 0.034 0.000 0.840 21 G HN 1.756 nan 8.290 nan 0.000 0.505 22 G N -3.325 105.502 108.800 0.045 0.000 2.179 22 G HA2 -0.055 3.905 3.960 0.000 0.000 0.260 22 G HA3 -0.055 3.905 3.960 0.000 0.000 0.260 22 G C 0.391 175.366 174.900 0.126 0.000 0.977 22 G CA 0.646 45.760 45.100 0.022 0.000 0.641 22 G HN 1.692 nan 8.290 nan 0.000 0.533 23 V N 1.072 121.077 119.914 0.152 0.000 2.435 23 V HA 0.540 4.660 4.120 0.000 0.000 0.290 23 V C 0.841 176.927 176.094 -0.013 0.000 1.030 23 V CA -0.914 61.468 62.300 0.137 0.000 0.881 23 V CB 1.549 33.438 31.823 0.109 0.000 0.983 23 V HN 0.359 nan 8.190 nan 0.000 0.445 24 R N 4.350 124.840 120.500 -0.016 0.000 2.347 24 R HA 0.573 4.913 4.340 0.000 0.000 0.304 24 R C -0.890 175.311 176.300 -0.166 0.000 1.072 24 R CA 0.021 56.083 56.100 -0.063 0.000 0.980 24 R CB 0.529 30.817 30.300 -0.020 0.000 0.986 24 R HN 0.598 nan 8.270 nan 0.000 0.448 25 I N 5.265 125.728 120.570 -0.179 0.000 2.447 25 I HA 0.288 4.458 4.170 0.000 0.000 0.287 25 I C -2.078 174.008 176.117 -0.052 0.000 1.023 25 I CA -2.692 58.453 61.300 -0.259 0.000 1.083 25 I CB 2.165 39.950 38.000 -0.359 0.000 1.245 25 I HN 0.377 nan 8.210 nan 0.000 0.434 26 P HA 0.027 nan 4.420 nan 0.000 0.264 26 P C -1.419 175.980 177.300 0.166 0.000 1.193 26 P CA 0.398 63.540 63.100 0.070 0.000 0.763 26 P CB 0.526 32.267 31.700 0.069 0.000 0.810 27 Y N 0.824 121.101 120.300 -0.037 0.000 2.581 27 Y HA 0.145 4.695 4.550 0.000 0.000 0.337 27 Y C 1.202 177.050 175.900 -0.087 0.000 1.108 27 Y CA -0.873 57.186 58.100 -0.068 0.000 1.033 27 Y CB 1.653 40.061 38.460 -0.086 0.000 1.318 27 Y HN 0.360 nan 8.280 nan 0.000 0.459 28 E N 1.849 121.611 120.200 -0.731 0.000 2.401 28 E HA -0.084 4.266 4.350 0.000 0.000 0.199 28 E C -0.522 175.806 176.600 -0.453 0.000 1.023 28 E CA 1.006 57.075 56.400 -0.551 0.000 0.859 28 E CB 0.230 29.579 29.700 -0.586 0.000 0.780 28 E HN 0.357 nan 8.360 nan 0.000 0.523 29 K N -0.730 119.369 120.400 -0.500 0.000 2.443 29 K HA 0.501 4.821 4.320 0.000 0.000 0.251 29 K C -0.088 176.556 176.600 0.074 0.000 0.972 29 K CA -0.720 55.452 56.287 -0.191 0.000 0.833 29 K CB 2.138 34.464 32.500 -0.289 0.000 1.317 29 K HN -0.039 nan 8.250 nan 0.000 0.441 30 G N 0.548 109.431 108.800 0.139 0.000 2.753 30 G HA2 0.627 4.587 3.960 0.000 0.000 0.285 30 G HA3 0.627 4.587 3.960 0.000 0.000 0.285 30 G C -1.074 174.005 174.900 0.299 0.000 1.344 30 G CA -0.849 44.364 45.100 0.188 0.000 1.050 30 G HN 0.321 nan 8.290 nan 0.000 0.532 31 L N 0.210 121.530 121.223 0.161 0.000 2.313 31 L HA 0.395 4.735 4.340 0.000 0.000 0.283 31 L C -0.351 176.506 176.870 -0.022 0.000 1.013 31 L CA -0.598 54.288 54.840 0.075 0.000 0.816 31 L CB 1.969 44.014 42.059 -0.023 0.000 1.236 31 L HN 0.237 nan 8.230 nan 0.000 0.419 32 L N 4.013 125.227 121.223 -0.015 0.000 2.385 32 L HA 0.502 4.842 4.340 0.000 0.000 0.281 32 L C 0.179 176.973 176.870 -0.128 0.000 1.106 32 L CA 0.192 55.001 54.840 -0.052 0.000 0.856 32 L CB 0.684 42.731 42.059 -0.020 0.000 1.186 32 L HN 0.759 nan 8.230 nan 0.000 0.453 33 A N 1.970 124.676 122.820 -0.189 0.000 2.606 33 A HA 0.403 4.723 4.320 0.000 0.000 0.293 33 A C 0.193 177.686 177.584 -0.152 0.000 1.082 33 A CA -0.652 51.233 52.037 -0.254 0.000 0.685 33 A CB 0.853 19.516 19.000 -0.561 0.000 1.284 33 A HN 0.663 nan 8.150 nan 0.000 0.408 34 H N 0.681 119.759 119.070 0.014 0.000 2.353 34 H HA -0.049 4.507 4.556 0.000 0.000 0.300 34 H C 1.554 176.888 175.328 0.010 0.000 1.090 34 H CA 2.028 58.088 56.048 0.021 0.000 1.327 34 H CB 0.027 29.812 29.762 0.040 0.000 1.383 34 H HN 0.757 nan 8.280 nan 0.000 0.508 35 S N 0.726 116.508 115.700 0.136 0.000 2.718 35 S HA 0.049 4.519 4.470 0.000 0.000 0.292 35 S C 1.091 175.700 174.600 0.014 0.000 1.125 35 S CA -0.233 58.023 58.200 0.093 0.000 1.013 35 S CB 1.147 64.448 63.200 0.168 0.000 1.192 35 S HN 0.278 nan 8.310 nan 0.000 0.535 36 D N -0.413 119.989 120.400 0.004 0.000 2.393 36 D HA 0.031 4.671 4.640 0.000 0.000 0.220 36 D C 1.340 177.547 176.300 -0.155 0.000 0.974 36 D CA 1.147 55.108 54.000 -0.066 0.000 0.931 36 D CB -1.251 39.511 40.800 -0.062 0.000 0.889 36 D HN 1.345 nan 8.370 nan 0.000 0.512 37 G N 0.233 108.892 108.800 -0.234 0.000 2.147 37 G HA2 -0.293 3.667 3.960 0.000 0.000 0.244 37 G HA3 -0.293 3.667 3.960 0.000 0.000 0.244 37 G C -0.166 174.539 174.900 -0.325 0.000 1.005 37 G CA 0.145 44.944 45.100 -0.503 0.000 0.713 37 G HN 0.554 nan 8.290 nan 0.000 0.515 38 D N 1.127 121.271 120.400 -0.426 0.000 2.441 38 D HA 0.295 4.935 4.640 0.000 0.000 0.243 38 D C 2.149 178.211 176.300 -0.397 0.000 1.257 38 D CA 0.433 54.199 54.000 -0.389 0.000 1.027 38 D CB 0.527 41.096 40.800 -0.386 0.000 1.084 38 D HN 0.521 nan 8.370 nan 0.000 0.514 39 V N 2.886 122.735 119.914 -0.108 0.000 2.380 39 V HA -0.255 3.865 4.120 0.000 0.000 0.251 39 V C 2.202 178.250 176.094 -0.078 0.000 1.063 39 V CA 1.811 64.092 62.300 -0.031 0.000 1.055 39 V CB -1.110 30.683 31.823 -0.051 0.000 0.657 39 V HN 0.440 nan 8.190 nan 0.000 0.455 40 A N 0.628 123.393 122.820 -0.092 0.000 1.873 40 A HA 0.053 4.373 4.320 0.000 0.000 0.215 40 A C 2.266 179.820 177.584 -0.050 0.000 1.186 40 A CA 1.938 53.936 52.037 -0.065 0.000 0.616 40 A CB -0.608 18.362 19.000 -0.051 0.000 0.823 40 A HN 0.551 nan 8.150 nan 0.000 0.442 41 L N -1.458 119.717 121.223 -0.080 0.000 2.156 41 L HA -0.148 4.192 4.340 0.000 0.000 0.208 41 L C 2.468 179.383 176.870 0.075 0.000 1.095 41 L CA 1.219 56.041 54.840 -0.031 0.000 0.770 41 L CB -0.714 41.309 42.059 -0.060 0.000 0.914 41 L HN 0.555 nan 8.230 nan 0.000 0.439 42 H N -0.597 118.471 119.070 -0.002 0.000 2.357 42 H HA -0.099 4.457 4.556 0.000 0.000 0.301 42 H C 2.351 177.667 175.328 -0.021 0.000 1.082 42 H CA 0.757 56.809 56.048 0.007 0.000 1.342 42 H CB 0.170 29.954 29.762 0.036 0.000 1.389 42 H HN 0.382 nan 8.280 nan 0.000 0.511 43 A N 1.106 123.965 122.820 0.063 0.000 1.898 43 A HA -0.133 4.187 4.320 0.000 0.000 0.216 43 A C 2.272 179.846 177.584 -0.016 0.000 1.181 43 A CA 1.108 53.135 52.037 -0.017 0.000 0.620 43 A CB -0.555 18.402 19.000 -0.072 0.000 0.819 43 A HN 0.304 nan 8.150 nan 0.000 0.442 44 L N 0.033 121.253 121.223 -0.005 0.000 1.994 44 L HA -0.123 4.217 4.340 0.000 0.000 0.208 44 L C 2.434 179.307 176.870 0.006 0.000 1.071 44 L CA 2.942 57.773 54.840 -0.015 0.000 0.745 44 L CB -1.243 40.801 42.059 -0.024 0.000 0.892 44 L HN 0.381 nan 8.230 nan 0.000 0.431 45 T N -0.396 114.184 114.554 0.043 0.000 2.665 45 T HA -0.203 4.147 4.350 0.000 0.000 0.268 45 T C 1.558 176.291 174.700 0.054 0.000 1.035 45 T CA 1.657 63.800 62.100 0.071 0.000 1.151 45 T CB -0.506 68.433 68.868 0.118 0.000 0.862 45 T HN 0.388 nan 8.240 nan 0.000 0.438 46 D N 1.160 121.583 120.400 0.039 0.000 2.123 46 D HA -0.029 4.611 4.640 0.000 0.000 0.196 46 D C 2.378 178.685 176.300 0.013 0.000 0.992 46 D CA 1.305 55.319 54.000 0.022 0.000 0.833 46 D CB -0.535 40.276 40.800 0.018 0.000 0.954 46 D HN 0.417 nan 8.370 nan 0.000 0.455 47 A N 0.487 123.304 122.820 -0.004 0.000 1.877 47 A HA -0.134 4.186 4.320 0.000 0.000 0.216 47 A C 2.416 180.003 177.584 0.005 0.000 1.186 47 A CA 1.015 53.048 52.037 -0.006 0.000 0.620 47 A CB -0.809 18.173 19.000 -0.029 0.000 0.822 47 A HN 0.221 nan 8.150 nan 0.000 0.443 48 L N -0.778 120.455 121.223 0.016 0.000 2.046 48 L HA -0.159 4.182 4.340 0.000 0.000 0.208 48 L C 2.546 179.433 176.870 0.028 0.000 1.077 48 L CA 0.994 55.860 54.840 0.043 0.000 0.747 48 L CB -0.463 41.654 42.059 0.097 0.000 0.896 48 L HN 0.361 nan 8.230 nan 0.000 0.432 49 L N -0.751 120.487 121.223 0.026 0.000 2.093 49 L HA -0.093 4.247 4.340 0.000 0.000 0.208 49 L C 2.678 179.530 176.870 -0.031 0.000 1.085 49 L CA 1.216 56.053 54.840 -0.004 0.000 0.755 49 L CB -1.091 40.965 42.059 -0.005 0.000 0.904 49 L HN 0.306 nan 8.230 nan 0.000 0.435 50 G N -0.249 108.543 108.800 -0.014 0.000 2.440 50 G HA2 -0.284 3.676 3.960 0.000 0.000 0.218 50 G HA3 -0.284 3.676 3.960 0.000 0.000 0.218 50 G C 1.749 176.625 174.900 -0.040 0.000 1.154 50 G CA 0.831 45.925 45.100 -0.009 0.000 0.767 50 G HN 0.468 nan 8.290 nan 0.000 0.552 51 A N 0.779 123.557 122.820 -0.069 0.000 1.972 51 A HA 0.375 4.695 4.320 0.000 0.000 0.219 51 A C 2.516 179.931 177.584 -0.283 0.000 1.169 51 A CA 1.940 53.898 52.037 -0.131 0.000 0.635 51 A CB -0.389 18.538 19.000 -0.122 0.000 0.810 51 A HN 0.828 nan 8.150 nan 0.000 0.446 52 A N -1.595 121.040 122.820 -0.309 0.000 2.307 52 A HA 0.524 4.844 4.320 0.000 0.000 0.218 52 A C 1.384 178.917 177.584 -0.085 0.000 1.228 52 A CA 1.001 52.803 52.037 -0.392 0.000 0.857 52 A CB -0.974 17.860 19.000 -0.276 0.000 0.897 52 A HN 1.919 nan 8.150 nan 0.000 0.495 53 A N -1.097 121.688 122.820 -0.059 0.000 2.748 53 A HA -0.178 4.142 4.320 0.000 0.000 0.297 53 A C 0.689 178.269 177.584 -0.007 0.000 1.508 53 A CA 1.331 53.361 52.037 -0.011 0.000 0.799 53 A CB -2.253 16.758 19.000 0.018 0.000 1.011 53 A HN 0.664 nan 8.150 nan 0.000 0.500 54 L N -1.275 119.934 121.223 -0.023 0.000 2.791 54 L HA 0.445 4.785 4.340 0.000 0.000 0.239 54 L C 1.778 178.620 176.870 -0.047 0.000 1.203 54 L CA 0.372 55.192 54.840 -0.032 0.000 1.002 54 L CB -0.464 41.572 42.059 -0.038 0.000 1.295 54 L HN 1.220 nan 8.230 nan 0.000 0.504 55 G N 1.623 110.405 108.800 -0.031 0.000 2.595 55 G HA2 -0.329 3.631 3.960 0.000 0.000 0.297 55 G HA3 -0.329 3.631 3.960 0.000 0.000 0.297 55 G C -0.371 174.514 174.900 -0.024 0.000 1.181 55 G CA 0.372 45.456 45.100 -0.027 0.000 0.963 55 G HN 0.493 nan 8.290 nan 0.000 0.541 56 D N -0.664 119.712 120.400 -0.040 0.000 2.664 56 D HA 0.505 5.145 4.640 0.000 0.000 0.292 56 D C 1.879 178.142 176.300 -0.061 0.000 1.214 56 D CA -0.086 53.897 54.000 -0.029 0.000 0.932 56 D CB -0.205 40.591 40.800 -0.006 0.000 1.420 56 D HN 1.130 nan 8.370 nan 0.000 0.471 57 I N -1.694 118.863 120.570 -0.022 0.000 2.208 57 I HA -0.055 4.115 4.170 0.000 0.000 0.245 57 I C 1.995 178.100 176.117 -0.020 0.000 1.097 57 I CA 1.889 63.200 61.300 0.018 0.000 1.363 57 I CB -1.423 36.636 38.000 0.098 0.000 1.051 57 I HN 0.482 nan 8.210 nan 0.000 0.413 58 G N 1.455 110.244 108.800 -0.019 0.000 2.469 58 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 58 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 58 G C 1.818 176.681 174.900 -0.061 0.000 1.136 58 G CA 1.077 46.166 45.100 -0.018 0.000 0.759 58 G HN 0.455 nan 8.290 nan 0.000 0.562 59 K N -0.697 119.645 120.400 -0.096 0.000 2.097 59 K HA 0.028 4.348 4.320 0.000 0.000 0.205 59 K C 2.426 178.900 176.600 -0.210 0.000 1.050 59 K CA 0.734 56.949 56.287 -0.119 0.000 0.938 59 K CB -0.146 32.293 32.500 -0.101 0.000 0.718 59 K HN 0.249 nan 8.250 nan 0.000 0.442 60 L N -0.345 120.641 121.223 -0.394 0.000 2.095 60 L HA -0.018 4.323 4.340 0.000 0.000 0.204 60 L C 0.333 176.713 176.870 -0.817 0.000 1.080 60 L CA 1.314 55.684 54.840 -0.784 0.000 0.759 60 L CB 0.110 41.347 42.059 -1.369 0.000 0.914 60 L HN 0.028 nan 8.230 nan 0.000 0.439 61 F N -0.571 119.349 119.950 -0.049 0.000 2.531 61 F HA 0.421 4.948 4.527 0.000 0.000 0.333 61 F C -2.177 173.616 175.800 -0.011 0.000 1.292 61 F CA -2.977 55.013 58.000 -0.017 0.000 1.184 61 F CB -0.661 38.308 39.000 -0.051 0.000 1.426 61 F HN -0.141 nan 8.300 nan 0.000 0.559 62 P HA 0.030 nan 4.420 nan 0.000 0.271 62 P C 0.757 178.087 177.300 0.051 0.000 1.233 62 P CA -0.074 63.054 63.100 0.047 0.000 0.789 62 P CB 1.161 32.873 31.700 0.021 0.000 0.951 63 D N -0.594 119.802 120.400 -0.007 0.000 2.349 63 D HA -0.067 4.573 4.640 0.000 0.000 0.224 63 D C 1.295 177.585 176.300 -0.016 0.000 1.029 63 D CA 0.808 54.786 54.000 -0.036 0.000 0.879 63 D CB 0.065 40.782 40.800 -0.138 0.000 0.906 63 D HN 0.244 nan 8.370 nan 0.000 0.528 64 T N -0.547 114.007 114.554 -0.000 0.000 3.113 64 T HA -0.068 4.282 4.350 0.000 0.000 0.256 64 T C 0.303 175.018 174.700 0.025 0.000 1.131 64 T CA 0.087 62.191 62.100 0.007 0.000 1.074 64 T CB 0.102 68.972 68.868 0.004 0.000 0.944 64 T HN -0.033 nan 8.240 nan 0.000 0.516 65 D N 0.582 121.013 120.400 0.050 0.000 2.256 65 D HA 0.270 4.910 4.640 0.000 0.000 0.240 65 D C -1.962 174.383 176.300 0.075 0.000 1.062 65 D CA -2.175 51.872 54.000 0.078 0.000 0.832 65 D CB 2.428 43.308 40.800 0.134 0.000 1.135 65 D HN 0.042 nan 8.370 nan 0.000 0.484 66 P HA 0.018 nan 4.420 nan 0.000 0.219 66 P C 1.097 178.389 177.300 -0.013 0.000 1.154 66 P CA 0.692 63.800 63.100 0.013 0.000 0.826 66 P CB 0.245 31.942 31.700 -0.005 0.000 0.795 67 A N -0.380 122.428 122.820 -0.020 0.000 1.884 67 A HA -0.196 4.124 4.320 0.000 0.000 0.219 67 A C 1.467 178.822 177.584 -0.381 0.000 1.197 67 A CA 1.829 53.749 52.037 -0.195 0.000 0.637 67 A CB -1.831 17.076 19.000 -0.154 0.000 0.827 67 A HN 0.198 nan 8.150 nan 0.000 0.450 68 F N 0.126 120.093 119.950 0.029 0.000 2.684 68 F HA 0.245 4.772 4.527 0.000 0.000 0.298 68 F C 0.380 176.141 175.800 -0.065 0.000 1.120 68 F CA -0.270 57.697 58.000 -0.055 0.000 1.332 68 F CB 0.331 39.228 39.000 -0.172 0.000 0.986 68 F HN -0.022 nan 8.300 nan 0.000 0.524 69 K N 0.380 120.821 120.400 0.068 0.000 2.379 69 K HA 0.361 4.682 4.320 0.000 0.000 0.284 69 K C 1.194 177.804 176.600 0.017 0.000 1.044 69 K CA 0.635 56.947 56.287 0.042 0.000 0.974 69 K CB 0.552 33.066 32.500 0.024 0.000 0.962 69 K HN 0.399 nan 8.250 nan 0.000 0.474 70 G N 1.570 110.383 108.800 0.022 0.000 2.159 70 G HA2 -0.320 3.640 3.960 0.000 0.000 0.256 70 G HA3 -0.320 3.640 3.960 0.000 0.000 0.256 70 G C 0.256 175.159 174.900 0.005 0.000 0.977 70 G CA 0.144 45.251 45.100 0.012 0.000 0.652 70 G HN 0.829 nan 8.290 nan 0.000 0.531 71 A N 0.522 123.349 122.820 0.012 0.000 2.462 71 A HA 0.540 4.860 4.320 0.000 0.000 0.243 71 A C 0.714 178.295 177.584 -0.006 0.000 1.076 71 A CA 0.621 52.664 52.037 0.009 0.000 0.773 71 A CB 0.229 19.256 19.000 0.045 0.000 1.010 71 A HN 1.000 nan 8.150 nan 0.000 0.493 72 D N 1.228 121.618 120.400 -0.016 0.000 2.377 72 D HA 0.209 4.849 4.640 0.000 0.000 0.245 72 D C 0.861 177.149 176.300 -0.020 0.000 1.196 72 D CA 0.181 54.167 54.000 -0.023 0.000 0.962 72 D CB 0.412 41.184 40.800 -0.048 0.000 1.127 72 D HN 0.170 nan 8.370 nan 0.000 0.471 73 S N -0.667 115.026 115.700 -0.012 0.000 2.423 73 S HA -0.088 4.382 4.470 0.000 0.000 0.231 73 S C 1.766 176.357 174.600 -0.014 0.000 1.014 73 S CA 0.525 58.741 58.200 0.027 0.000 0.965 73 S CB -0.213 62.947 63.200 -0.065 0.000 0.785 73 S HN 0.404 nan 8.310 nan 0.000 0.495 74 R N 0.982 121.449 120.500 -0.057 0.000 2.092 74 R HA -0.027 4.313 4.340 0.000 0.000 0.231 74 R C 2.163 178.440 176.300 -0.038 0.000 1.119 74 R CA 1.157 57.219 56.100 -0.064 0.000 0.970 74 R CB -0.172 30.053 30.300 -0.126 0.000 0.864 74 R HN 0.511 nan 8.270 nan 0.000 0.440 75 E N 0.602 120.778 120.200 -0.040 0.000 2.106 75 E HA -0.154 4.196 4.350 0.000 0.000 0.192 75 E C 2.012 178.564 176.600 -0.080 0.000 0.984 75 E CA 0.958 57.348 56.400 -0.017 0.000 0.806 75 E CB -0.051 29.658 29.700 0.015 0.000 0.750 75 E HN 0.265 nan 8.360 nan 0.000 0.458 76 L N 0.510 121.627 121.223 -0.177 0.000 2.056 76 L HA -0.170 4.170 4.340 0.000 0.000 0.207 76 L C 2.519 179.341 176.870 -0.079 0.000 1.078 76 L CA 0.462 55.072 54.840 -0.382 0.000 0.749 76 L CB -0.412 41.395 42.059 -0.420 0.000 0.901 76 L HN 0.158 nan 8.230 nan 0.000 0.433 77 L N 0.020 121.250 121.223 0.012 0.000 2.017 77 L HA -0.178 4.162 4.340 0.000 0.000 0.208 77 L C 2.777 179.727 176.870 0.133 0.000 1.073 77 L CA 1.711 56.598 54.840 0.080 0.000 0.745 77 L CB -0.432 41.651 42.059 0.040 0.000 0.894 77 L HN 0.083 nan 8.230 nan 0.000 0.432 78 R N -0.725 119.837 120.500 0.102 0.000 2.115 78 R HA -0.175 4.166 4.340 0.000 0.000 0.230 78 R C 2.176 178.587 176.300 0.185 0.000 1.111 78 R CA 1.299 57.501 56.100 0.170 0.000 0.976 78 R CB -0.298 30.073 30.300 0.117 0.000 0.870 78 R HN 0.417 nan 8.270 nan 0.000 0.445 79 E N 1.188 121.450 120.200 0.104 0.000 2.046 79 E HA -0.088 4.262 4.350 0.000 0.000 0.190 79 E C 1.853 178.544 176.600 0.152 0.000 0.982 79 E CA 1.485 57.937 56.400 0.088 0.000 0.800 79 E CB -0.170 29.450 29.700 -0.132 0.000 0.756 79 E HN 0.254 nan 8.360 nan 0.000 0.449 80 A N 1.136 124.092 122.820 0.226 0.000 1.917 80 A HA -0.206 4.114 4.320 0.000 0.000 0.219 80 A C 2.280 179.990 177.584 0.211 0.000 1.182 80 A CA 1.552 53.709 52.037 0.199 0.000 0.633 80 A CB -1.459 17.675 19.000 0.224 0.000 0.819 80 A HN 0.711 nan 8.150 nan 0.000 0.448 81 W N 0.469 121.794 121.300 0.042 0.000 2.388 81 W HA -0.149 4.511 4.660 0.000 0.000 0.294 81 W C 2.385 178.931 176.519 0.045 0.000 1.212 81 W CA 1.426 58.794 57.345 0.038 0.000 1.271 81 W CB -0.165 29.316 29.460 0.035 0.000 1.126 81 W HN 0.405 nan 8.180 nan 0.000 0.535 82 R N 0.723 121.220 120.500 -0.006 0.000 2.070 82 R HA -0.183 4.157 4.340 0.000 0.000 0.233 82 R C 2.435 178.656 176.300 -0.132 0.000 1.137 82 R CA 1.852 57.889 56.100 -0.105 0.000 0.945 82 R CB -0.432 29.880 30.300 0.019 0.000 0.845 82 R HN 0.127 nan 8.270 nan 0.000 0.430 83 R N 0.015 120.482 120.500 -0.055 0.000 2.096 83 R HA -0.101 4.239 4.340 0.000 0.000 0.235 83 R C 2.360 178.617 176.300 -0.070 0.000 1.127 83 R CA 1.509 57.578 56.100 -0.053 0.000 0.968 83 R CB -0.361 29.915 30.300 -0.040 0.000 0.861 83 R HN 0.323 nan 8.270 nan 0.000 0.440 84 I N 0.980 121.495 120.570 -0.092 0.000 2.252 84 I HA -0.269 3.902 4.170 0.000 0.000 0.245 84 I C 2.409 178.433 176.117 -0.155 0.000 1.102 84 I CA 1.393 62.652 61.300 -0.068 0.000 1.385 84 I CB -0.216 37.766 38.000 -0.030 0.000 1.064 84 I HN 0.195 nan 8.210 nan 0.000 0.414 85 Q N 0.329 119.855 119.800 -0.456 0.000 2.291 85 Q HA -0.108 4.232 4.340 0.000 0.000 0.205 85 Q C 2.322 178.183 176.000 -0.232 0.000 0.970 85 Q CA 1.245 56.778 55.803 -0.450 0.000 0.876 85 Q CB -0.123 28.219 28.738 -0.660 0.000 0.935 85 Q HN 0.568 nan 8.270 nan 0.000 0.455 86 A N 1.052 123.769 122.820 -0.172 0.000 2.066 86 A HA -0.119 4.202 4.320 0.000 0.000 0.218 86 A C 1.649 179.171 177.584 -0.103 0.000 1.157 86 A CA 0.923 52.893 52.037 -0.113 0.000 0.670 86 A CB -0.022 18.931 19.000 -0.078 0.000 0.804 86 A HN 0.114 nan 8.150 nan 0.000 0.453 87 K N -1.334 119.009 120.400 -0.095 0.000 2.444 87 K HA 0.224 4.544 4.320 0.000 0.000 0.193 87 K C 0.916 177.314 176.600 -0.337 0.000 1.024 87 K CA 0.461 56.666 56.287 -0.137 0.000 1.077 87 K CB 0.047 32.550 32.500 0.005 0.000 0.833 87 K HN 0.603 nan 8.250 nan 0.000 0.517 88 G N 0.715 109.348 108.800 -0.278 0.000 2.159 88 G HA2 -0.248 3.712 3.960 0.000 0.000 0.227 88 G HA3 -0.248 3.712 3.960 0.000 0.000 0.227 88 G C -0.447 174.270 174.900 -0.305 0.000 0.986 88 G CA -0.378 44.544 45.100 -0.297 0.000 0.651 88 G HN 0.184 nan 8.290 nan 0.000 0.523 89 Y N 1.606 121.841 120.300 -0.109 0.000 2.310 89 Y HA 0.606 5.157 4.550 0.000 0.000 0.326 89 Y C 1.184 177.032 175.900 -0.086 0.000 1.151 89 Y CA 0.213 58.270 58.100 -0.072 0.000 1.195 89 Y CB 1.597 40.028 38.460 -0.048 0.000 1.210 89 Y HN 0.307 nan 8.280 nan 0.000 0.483 90 T N -0.031 114.656 114.554 0.222 0.000 2.907 90 T HA 0.566 4.916 4.350 0.000 0.000 0.290 90 T C -1.148 173.773 174.700 0.368 0.000 1.066 90 T CA -1.032 61.221 62.100 0.255 0.000 1.012 90 T CB 1.556 70.514 68.868 0.151 0.000 1.184 90 T HN 0.411 nan 8.240 nan 0.000 0.522 91 L N 2.016 123.481 121.223 0.403 0.000 2.313 91 L HA 0.596 4.937 4.340 0.000 0.000 0.282 91 L C 1.127 178.060 176.870 0.104 0.000 1.092 91 L CA 0.418 55.398 54.840 0.234 0.000 0.831 91 L CB 0.411 42.497 42.059 0.044 0.000 1.159 91 L HN 0.988 nan 8.230 nan 0.000 0.442 92 G N 4.414 113.262 108.800 0.080 0.000 2.670 92 G HA2 -0.007 3.953 3.960 0.000 0.000 0.215 92 G HA3 -0.007 3.953 3.960 0.000 0.000 0.215 92 G C 0.093 175.000 174.900 0.012 0.000 1.359 92 G CA 0.622 45.748 45.100 0.043 0.000 0.897 92 G HN 0.772 nan 8.290 nan 0.000 0.552 93 N N -1.620 117.081 118.700 0.001 0.000 2.823 93 N HA 0.398 5.138 4.740 0.000 0.000 0.251 93 N C -1.301 174.192 175.510 -0.027 0.000 1.392 93 N CA -0.137 52.903 53.050 -0.017 0.000 0.864 93 N CB 2.107 40.593 38.487 -0.002 0.000 1.481 93 N HN 0.816 nan 8.380 nan 0.000 0.508 94 V N -2.371 117.520 119.914 -0.038 0.000 2.914 94 V HA 0.778 4.898 4.120 0.000 0.000 0.314 94 V C -1.392 174.687 176.094 -0.024 0.000 1.084 94 V CA -0.614 61.662 62.300 -0.039 0.000 0.963 94 V CB 1.737 33.518 31.823 -0.070 0.000 1.025 94 V HN 0.871 nan 8.190 nan 0.000 0.432 95 D N 1.651 122.042 120.400 -0.016 0.000 2.936 95 D HA 0.663 5.304 4.640 0.000 0.000 0.238 95 D C -1.363 174.932 176.300 -0.009 0.000 1.248 95 D CA -0.138 53.857 54.000 -0.008 0.000 0.903 95 D CB 2.217 43.019 40.800 0.003 0.000 1.544 95 D HN 0.646 nan 8.370 nan 0.000 0.543 96 V N 2.777 122.685 119.914 -0.011 0.000 2.540 96 V HA 0.612 4.732 4.120 0.000 0.000 0.302 96 V C -0.022 176.069 176.094 -0.006 0.000 1.035 96 V CA -0.639 61.653 62.300 -0.014 0.000 0.873 96 V CB 2.071 33.881 31.823 -0.021 0.000 0.992 96 V HN 0.649 nan 8.190 nan 0.000 0.428 97 T N 5.771 120.325 114.554 0.000 0.000 2.833 97 T HA 0.587 4.937 4.350 0.000 0.000 0.297 97 T C -0.246 174.455 174.700 0.000 0.000 1.015 97 T CA -0.113 61.992 62.100 0.007 0.000 0.963 97 T CB 0.573 69.457 68.868 0.026 0.000 0.955 97 T HN 0.391 nan 8.240 nan 0.000 0.449 98 I N 3.975 124.539 120.570 -0.010 0.000 2.371 98 I HA 0.371 4.542 4.170 0.000 0.000 0.290 98 I C 0.028 176.133 176.117 -0.019 0.000 1.028 98 I CA -0.459 60.828 61.300 -0.022 0.000 1.345 98 I CB 0.817 38.803 38.000 -0.023 0.000 1.407 98 I HN 0.480 nan 8.210 nan 0.000 0.501 99 I N 6.722 127.275 120.570 -0.028 0.000 2.359 99 I HA 0.651 4.822 4.170 0.000 0.000 0.284 99 I C -0.059 176.026 176.117 -0.053 0.000 1.018 99 I CA -0.192 61.088 61.300 -0.034 0.000 1.173 99 I CB 1.024 39.012 38.000 -0.020 0.000 1.326 99 I HN 0.658 nan 8.210 nan 0.000 0.462 100 A N 4.445 127.240 122.820 -0.041 0.000 2.566 100 A HA 0.459 4.779 4.320 0.000 0.000 0.297 100 A C -0.056 177.520 177.584 -0.014 0.000 1.059 100 A CA -0.487 51.535 52.037 -0.024 0.000 0.691 100 A CB 2.028 21.016 19.000 -0.020 0.000 1.282 100 A HN 0.543 nan 8.150 nan 0.000 0.401 101 Q N 0.684 120.491 119.800 0.013 0.000 2.137 101 Q HA 0.453 4.793 4.340 0.000 0.000 0.198 101 Q C 0.463 176.463 176.000 -0.001 0.000 0.960 101 Q CA 2.046 57.858 55.803 0.016 0.000 0.847 101 Q CB 0.198 28.965 28.738 0.047 0.000 0.915 101 Q HN 1.594 nan 8.270 nan 0.000 0.448 102 A N -0.395 122.399 122.820 -0.043 0.000 2.608 102 A HA 0.633 4.953 4.320 0.000 0.000 0.292 102 A C -2.780 174.546 177.584 -0.429 0.000 1.066 102 A CA -1.311 50.626 52.037 -0.167 0.000 0.676 102 A CB 0.850 19.809 19.000 -0.068 0.000 1.277 102 A HN 0.065 nan 8.150 nan 0.000 0.413 103 P HA 0.275 nan 4.420 nan 0.000 0.279 103 P C -0.870 176.378 177.300 -0.087 0.000 1.282 103 P CA -0.302 62.623 63.100 -0.291 0.000 0.788 103 P CB 0.421 31.985 31.700 -0.227 0.000 1.139 104 K N 0.742 121.144 120.400 0.003 0.000 2.416 104 K HA 0.107 4.427 4.320 0.000 0.000 0.283 104 K C 1.271 177.929 176.600 0.096 0.000 1.037 104 K CA 0.004 56.312 56.287 0.035 0.000 0.995 104 K CB 0.242 32.764 32.500 0.037 0.000 0.938 104 K HN 0.346 nan 8.250 nan 0.000 0.475 105 M N 2.345 121.985 119.600 0.066 0.000 2.552 105 M HA -0.045 4.435 4.480 0.000 0.000 0.264 105 M C 1.813 178.161 176.300 0.080 0.000 1.159 105 M CA 0.685 56.045 55.300 0.099 0.000 1.176 105 M CB -0.856 31.767 32.600 0.038 0.000 1.327 105 M HN 0.560 nan 8.290 nan 0.000 0.481 106 L N 2.216 123.450 121.223 0.018 0.000 2.021 106 L HA -0.131 4.209 4.340 0.000 0.000 0.215 106 L C -0.805 176.027 176.870 -0.063 0.000 1.074 106 L CA 2.472 57.302 54.840 -0.018 0.000 0.760 106 L CB -1.966 40.079 42.059 -0.024 0.000 0.889 106 L HN 0.099 nan 8.230 nan 0.000 0.433 107 P HA -0.147 nan 4.420 nan 0.000 0.219 107 P C 0.950 178.049 177.300 -0.336 0.000 1.146 107 P CA 1.572 64.511 63.100 -0.269 0.000 0.808 107 P CB -0.191 31.263 31.700 -0.409 0.000 0.779 108 H N -2.236 116.817 119.070 -0.029 0.000 2.575 108 H HA 0.232 4.788 4.556 0.000 0.000 0.267 108 H C 1.984 177.283 175.328 -0.047 0.000 0.966 108 H CA 0.196 56.224 56.048 -0.034 0.000 1.165 108 H CB -0.011 29.742 29.762 -0.015 0.000 1.433 108 H HN 0.193 nan 8.280 nan 0.000 0.544 109 I N 1.432 122.025 120.570 0.038 0.000 2.226 109 I HA -0.156 4.014 4.170 0.000 0.000 0.245 109 I C -0.541 175.557 176.117 -0.031 0.000 1.100 109 I CA 0.930 62.234 61.300 0.007 0.000 1.374 109 I CB -1.145 36.853 38.000 -0.003 0.000 1.057 109 I HN 0.133 nan 8.210 nan 0.000 0.413 110 P HA -0.231 nan 4.420 nan 0.000 0.216 110 P C 1.519 178.743 177.300 -0.127 0.000 1.153 110 P CA 1.397 64.450 63.100 -0.077 0.000 0.858 110 P CB 0.013 31.666 31.700 -0.078 0.000 0.789 111 Q N -0.774 118.930 119.800 -0.160 0.000 2.079 111 Q HA -0.102 4.238 4.340 0.000 0.000 0.200 111 Q C 2.079 177.854 176.000 -0.375 0.000 0.974 111 Q CA 1.720 57.321 55.803 -0.337 0.000 0.840 111 Q CB -0.937 27.611 28.738 -0.317 0.000 0.898 111 Q HN 0.180 nan 8.270 nan 0.000 0.430 112 M N -0.554 118.971 119.600 -0.126 0.000 2.108 112 M HA -0.217 4.263 4.480 0.000 0.000 0.261 112 M C 2.153 178.451 176.300 -0.003 0.000 1.066 112 M CA 1.847 57.149 55.300 0.004 0.000 1.107 112 M CB -0.280 32.339 32.600 0.031 0.000 1.356 112 M HN 0.133 nan 8.290 nan 0.000 0.406 113 R N -0.287 120.186 120.500 -0.045 0.000 2.075 113 R HA -0.075 4.265 4.340 0.000 0.000 0.232 113 R C 2.236 178.516 176.300 -0.034 0.000 1.126 113 R CA 1.211 57.292 56.100 -0.032 0.000 0.963 113 R CB -0.702 29.575 30.300 -0.038 0.000 0.858 113 R HN 0.220 nan 8.270 nan 0.000 0.435 114 V N 0.967 120.825 119.914 -0.093 0.000 2.231 114 V HA -0.284 3.837 4.120 0.000 0.000 0.248 114 V C 2.123 178.231 176.094 0.023 0.000 1.054 114 V CA 1.898 64.142 62.300 -0.094 0.000 1.015 114 V CB -0.559 31.136 31.823 -0.214 0.000 0.638 114 V HN 0.142 nan 8.190 nan 0.000 0.444 115 F N -0.338 119.605 119.950 -0.013 0.000 2.161 115 F HA -0.149 4.378 4.527 0.000 0.000 0.300 115 F C 2.187 177.967 175.800 -0.033 0.000 1.089 115 F CA 1.156 59.146 58.000 -0.017 0.000 1.282 115 F CB -0.958 38.032 39.000 -0.017 0.000 1.010 115 F HN 0.109 nan 8.300 nan 0.000 0.485 116 I N -0.477 120.180 120.570 0.144 0.000 2.202 116 I HA -0.252 3.918 4.170 0.000 0.000 0.242 116 I C 2.586 178.690 176.117 -0.023 0.000 1.091 116 I CA 1.185 62.503 61.300 0.029 0.000 1.368 116 I CB -0.733 37.262 38.000 -0.008 0.000 1.058 116 I HN 0.045 nan 8.210 nan 0.000 0.410 117 A N 0.360 123.178 122.820 -0.003 0.000 1.933 117 A HA -0.223 4.097 4.320 0.000 0.000 0.218 117 A C 2.207 179.793 177.584 0.005 0.000 1.175 117 A CA 1.677 53.705 52.037 -0.015 0.000 0.628 117 A CB -0.567 18.440 19.000 0.012 0.000 0.814 117 A HN 0.445 nan 8.150 nan 0.000 0.444 118 E N -0.239 119.991 120.200 0.050 0.000 2.077 118 E HA -0.186 4.164 4.350 0.000 0.000 0.193 118 E C 1.374 178.001 176.600 0.045 0.000 0.989 118 E CA 1.230 57.672 56.400 0.069 0.000 0.800 118 E CB -0.205 29.567 29.700 0.120 0.000 0.746 118 E HN 0.519 nan 8.360 nan 0.000 0.452 119 D N 0.327 120.739 120.400 0.021 0.000 2.219 119 D HA -0.072 4.569 4.640 0.000 0.000 0.205 119 D C 1.640 177.893 176.300 -0.079 0.000 0.970 119 D CA 0.793 54.791 54.000 -0.003 0.000 0.851 119 D CB 0.102 40.891 40.800 -0.018 0.000 0.943 119 D HN 0.154 nan 8.370 nan 0.000 0.488 120 L N -0.642 120.456 121.223 -0.208 0.000 2.607 120 L HA 0.233 4.573 4.340 0.000 0.000 0.228 120 L C 1.100 177.856 176.870 -0.190 0.000 1.123 120 L CA 0.061 54.583 54.840 -0.529 0.000 0.890 120 L CB 0.015 41.667 42.059 -0.679 0.000 1.103 120 L HN 0.034 nan 8.230 nan 0.000 0.468 121 G N 1.391 110.187 108.800 -0.006 0.000 2.323 121 G HA2 -0.305 3.655 3.960 0.000 0.000 0.292 121 G HA3 -0.305 3.655 3.960 0.000 0.000 0.292 121 G C 0.189 175.117 174.900 0.047 0.000 1.040 121 G CA 0.412 45.560 45.100 0.081 0.000 0.942 121 G HN 0.520 nan 8.290 nan 0.000 0.506 122 C N -2.566 116.730 119.300 -0.006 0.000 2.973 122 C HA 0.872 5.332 4.460 0.000 0.000 0.329 122 C C 0.667 175.693 174.990 0.061 0.000 1.327 122 C CA -1.770 57.225 59.018 -0.039 0.000 1.632 122 C CB 0.844 28.527 27.740 -0.095 0.000 2.098 122 C HN 0.500 nan 8.230 nan 0.000 0.469 123 H N 0.795 119.865 119.070 0.000 0.000 2.690 123 H HA 0.133 4.689 4.556 0.000 0.000 0.365 123 H C 1.264 176.583 175.328 -0.015 0.000 1.142 123 H CA -0.479 55.568 56.048 -0.002 0.000 1.417 123 H CB 0.635 30.399 29.762 0.003 0.000 1.446 123 H HN 0.535 nan 8.280 nan 0.000 0.599 124 M N 1.197 120.865 119.600 0.112 0.000 2.213 124 M HA -0.162 4.318 4.480 0.000 0.000 0.263 124 M C 1.423 177.745 176.300 0.038 0.000 1.062 124 M CA 1.205 56.530 55.300 0.041 0.000 1.105 124 M CB -0.645 31.959 32.600 0.007 0.000 1.385 124 M HN 0.681 nan 8.290 nan 0.000 0.417 125 D N 0.780 121.218 120.400 0.063 0.000 2.311 125 D HA -0.159 4.481 4.640 0.000 0.000 0.212 125 D C 0.823 177.150 176.300 0.045 0.000 0.972 125 D CA 0.991 55.022 54.000 0.052 0.000 0.887 125 D CB 0.061 40.904 40.800 0.072 0.000 0.915 125 D HN 0.253 nan 8.370 nan 0.000 0.497 126 D N -0.723 119.704 120.400 0.045 0.000 2.349 126 D HA 0.074 4.715 4.640 0.000 0.000 0.214 126 D C -0.382 175.908 176.300 -0.016 0.000 1.063 126 D CA 0.100 54.105 54.000 0.009 0.000 0.847 126 D CB 0.989 41.782 40.800 -0.011 0.000 0.933 126 D HN 0.039 nan 8.370 nan 0.000 0.513 127 V N 1.316 121.223 119.914 -0.012 0.000 2.483 127 V HA 0.316 4.436 4.120 0.000 0.000 0.297 127 V C -0.405 175.680 176.094 -0.016 0.000 1.027 127 V CA -0.949 61.336 62.300 -0.025 0.000 0.855 127 V CB 1.926 33.731 31.823 -0.030 0.000 0.995 127 V HN -0.113 nan 8.190 nan 0.000 0.424 128 N N 3.013 121.703 118.700 -0.016 0.000 2.321 128 N HA 0.767 5.507 4.740 0.000 0.000 0.299 128 N C -1.436 174.066 175.510 -0.013 0.000 1.048 128 N CA -0.322 52.721 53.050 -0.012 0.000 0.836 128 N CB 2.157 40.640 38.487 -0.007 0.000 1.269 128 N HN 0.398 nan 8.380 nan 0.000 0.486 129 V N 3.193 123.100 119.914 -0.011 0.000 2.569 129 V HA 0.458 4.578 4.120 0.000 0.000 0.301 129 V C -0.556 175.534 176.094 -0.007 0.000 1.044 129 V CA -0.780 61.514 62.300 -0.010 0.000 0.874 129 V CB 1.516 33.333 31.823 -0.009 0.000 1.002 129 V HN 0.772 nan 8.190 nan 0.000 0.424 130 K N 3.669 124.067 120.400 -0.005 0.000 2.395 130 K HA 1.008 5.328 4.320 0.000 0.000 0.245 130 K C -0.957 175.642 176.600 -0.003 0.000 1.017 130 K CA -0.907 55.377 56.287 -0.004 0.000 0.852 130 K CB 2.990 35.489 32.500 -0.002 0.000 1.311 130 K HN 0.736 nan 8.250 nan 0.000 0.452 131 A N 0.578 123.396 122.820 -0.003 0.000 2.449 131 A HA 0.623 4.944 4.320 0.000 0.000 0.302 131 A C -1.235 176.345 177.584 -0.006 0.000 1.048 131 A CA -0.648 51.386 52.037 -0.005 0.000 0.708 131 A CB 2.174 21.172 19.000 -0.004 0.000 1.274 131 A HN 0.701 nan 8.150 nan 0.000 0.410 132 T N 0.316 114.865 114.554 -0.008 0.000 2.903 132 T HA 0.729 5.079 4.350 0.000 0.000 0.299 132 T C 0.192 174.882 174.700 -0.016 0.000 1.093 132 T CA 0.349 62.444 62.100 -0.009 0.000 1.002 132 T CB 1.388 70.252 68.868 -0.006 0.000 1.127 132 T HN 1.444 nan 8.240 nan 0.000 0.488 133 T N -0.385 114.159 114.554 -0.016 0.000 2.862 133 T HA 0.486 4.836 4.350 0.000 0.000 0.276 133 T C 0.947 175.630 174.700 -0.029 0.000 0.974 133 T CA 0.005 62.093 62.100 -0.021 0.000 0.966 133 T CB 0.890 69.751 68.868 -0.012 0.000 1.072 133 T HN 0.704 nan 8.240 nan 0.000 0.538 134 T N -2.157 112.373 114.554 -0.040 0.000 3.248 134 T HA 0.309 4.659 4.350 0.000 0.000 0.271 134 T C 0.110 174.791 174.700 -0.030 0.000 1.005 134 T CA -0.586 61.487 62.100 -0.047 0.000 0.902 134 T CB -0.840 67.977 68.868 -0.086 0.000 1.102 134 T HN 0.835 nan 8.240 nan 0.000 0.548 135 E N 1.891 122.080 120.200 -0.018 0.000 2.328 135 E HA -0.263 4.087 4.350 0.000 0.000 0.233 135 E C 0.064 176.661 176.600 -0.005 0.000 1.219 135 E CA 0.547 56.942 56.400 -0.009 0.000 0.717 135 E CB -1.636 28.060 29.700 -0.007 0.000 1.210 135 E HN 0.771 nan 8.360 nan 0.000 0.381 136 K N -2.068 118.330 120.400 -0.003 0.000 3.391 136 K HA -0.211 4.109 4.320 0.000 0.000 0.307 136 K C 0.135 176.737 176.600 0.003 0.000 1.304 136 K CA 1.169 57.460 56.287 0.007 0.000 0.904 136 K CB -1.118 31.391 32.500 0.014 0.000 1.293 136 K HN 0.313 nan 8.250 nan 0.000 0.470 137 L N 0.310 121.525 121.223 -0.014 0.000 2.352 137 L HA 0.639 4.979 4.340 0.000 0.000 0.269 137 L C 1.237 178.080 176.870 -0.044 0.000 1.034 137 L CA 0.068 54.899 54.840 -0.016 0.000 0.806 137 L CB 1.468 43.517 42.059 -0.016 0.000 1.244 137 L HN 0.318 nan 8.230 nan 0.000 0.447 138 G N 0.920 109.706 108.800 -0.022 0.000 2.796 138 G HA2 -0.335 3.625 3.960 0.000 0.000 0.226 138 G HA3 -0.335 3.625 3.960 0.000 0.000 0.226 138 G C 0.080 174.970 174.900 -0.016 0.000 1.381 138 G CA 0.382 45.457 45.100 -0.042 0.000 0.867 138 G HN 0.861 nan 8.290 nan 0.000 0.552 139 F N -0.743 119.234 119.950 0.045 0.000 2.293 139 F HA 0.049 4.577 4.527 0.000 0.000 0.300 139 F C 2.626 178.463 175.800 0.061 0.000 1.086 139 F CA 2.025 60.056 58.000 0.051 0.000 1.375 139 F CB -1.078 37.944 39.000 0.038 0.000 1.045 139 F HN 0.767 nan 8.300 nan 0.000 0.516 140 T N -2.101 112.164 114.554 -0.482 0.000 2.851 140 T HA 0.093 4.443 4.350 0.000 0.000 0.262 140 T C 2.243 176.920 174.700 -0.038 0.000 1.043 140 T CA 0.851 62.818 62.100 -0.222 0.000 1.140 140 T CB -1.336 67.324 68.868 -0.348 0.000 0.872 140 T HN 0.368 nan 8.240 nan 0.000 0.446 141 G N 1.289 110.048 108.800 -0.068 0.000 2.432 141 G HA2 -0.125 3.835 3.960 0.000 0.000 0.219 141 G HA3 -0.125 3.835 3.960 0.000 0.000 0.219 141 G C 1.827 176.756 174.900 0.048 0.000 1.135 141 G CA 0.094 45.190 45.100 -0.006 0.000 0.767 141 G HN 0.512 nan 8.290 nan 0.000 0.550 142 R N -0.364 120.181 120.500 0.076 0.000 2.297 142 R HA 0.231 4.572 4.340 0.000 0.000 0.197 142 R C 1.660 178.054 176.300 0.155 0.000 0.943 142 R CA 0.472 56.635 56.100 0.105 0.000 1.038 142 R CB 0.232 30.598 30.300 0.110 0.000 0.957 142 R HN 0.362 nan 8.270 nan 0.000 0.484 143 G N 1.528 110.456 108.800 0.214 0.000 2.132 143 G HA2 -0.272 3.688 3.960 0.000 0.000 0.228 143 G HA3 -0.272 3.688 3.960 0.000 0.000 0.228 143 G C 0.488 175.692 174.900 0.508 0.000 1.000 143 G CA 0.324 45.629 45.100 0.342 0.000 0.693 143 G HN 0.446 nan 8.290 nan 0.000 0.515 144 E N -0.338 120.106 120.200 0.408 0.000 2.208 144 E HA 0.317 4.667 4.350 0.000 0.000 0.193 144 E C 1.532 178.321 176.600 0.315 0.000 0.988 144 E CA 0.785 57.412 56.400 0.379 0.000 0.828 144 E CB 0.300 30.169 29.700 0.282 0.000 0.763 144 E HN 0.935 nan 8.360 nan 0.000 0.478 145 G N 0.305 109.217 108.800 0.187 0.000 2.554 145 G HA2 0.566 4.526 3.960 0.000 0.000 0.306 145 G HA3 0.566 4.526 3.960 0.000 0.000 0.306 145 G C -1.677 173.064 174.900 -0.264 0.000 1.320 145 G CA -0.884 44.028 45.100 -0.313 0.000 0.800 145 G HN -0.002 nan 8.290 nan 0.000 0.481 146 I N 0.426 120.831 120.570 -0.275 0.000 2.619 146 I HA 0.638 4.808 4.170 0.000 0.000 0.292 146 I C 0.221 176.298 176.117 -0.066 0.000 1.100 146 I CA -0.887 60.320 61.300 -0.154 0.000 1.043 146 I CB 2.170 40.049 38.000 -0.202 0.000 1.239 146 I HN 0.800 nan 8.210 nan 0.000 0.420 147 A N 4.324 127.110 122.820 -0.057 0.000 2.313 147 A HA 0.886 5.206 4.320 0.000 0.000 0.323 147 A C -1.238 176.256 177.584 -0.151 0.000 1.133 147 A CA -0.519 51.443 52.037 -0.126 0.000 0.847 147 A CB 1.917 20.910 19.000 -0.012 0.000 1.308 147 A HN 0.817 nan 8.150 nan 0.000 0.475 148 C N -0.188 118.956 119.300 -0.261 0.000 2.985 148 C HA 0.746 5.206 4.460 0.000 0.000 0.332 148 C C -0.995 173.927 174.990 -0.113 0.000 1.164 148 C CA -0.283 58.650 59.018 -0.142 0.000 1.347 148 C CB 0.855 28.521 27.740 -0.124 0.000 1.764 148 C HN 1.041 nan 8.230 nan 0.000 0.489 149 E N 2.192 122.408 120.200 0.026 0.000 2.256 149 E HA 0.838 5.188 4.350 0.000 0.000 0.267 149 E C -0.903 175.685 176.600 -0.020 0.000 0.892 149 E CA -0.383 56.063 56.400 0.076 0.000 0.775 149 E CB 2.087 31.905 29.700 0.197 0.000 1.207 149 E HN 1.090 nan 8.360 nan 0.000 0.420 150 A N 1.856 124.614 122.820 -0.103 0.000 2.572 150 A HA 0.672 4.992 4.320 0.000 0.000 0.295 150 A C -1.310 176.225 177.584 -0.082 0.000 1.072 150 A CA -0.617 51.376 52.037 -0.073 0.000 0.691 150 A CB 1.353 20.316 19.000 -0.063 0.000 1.291 150 A HN 0.511 nan 8.150 nan 0.000 0.404 151 V N -1.890 118.016 119.914 -0.013 0.000 2.914 151 V HA 1.026 5.146 4.120 0.000 0.000 0.314 151 V C -0.113 175.986 176.094 0.008 0.000 1.084 151 V CA -0.344 61.971 62.300 0.026 0.000 0.963 151 V CB 1.195 33.058 31.823 0.067 0.000 1.025 151 V HN 2.307 nan 8.190 nan 0.000 0.432 152 A N 3.265 126.094 122.820 0.014 0.000 2.515 152 A HA 0.899 5.220 4.320 0.000 0.000 0.298 152 A C -1.764 175.825 177.584 0.009 0.000 1.059 152 A CA -0.597 51.441 52.037 0.000 0.000 0.698 152 A CB 1.871 20.864 19.000 -0.011 0.000 1.289 152 A HN 0.978 nan 8.150 nan 0.000 0.404 153 L N 1.857 123.086 121.223 0.010 0.000 2.333 153 L HA 0.626 4.966 4.340 0.000 0.000 0.280 153 L C -0.531 176.361 176.870 0.037 0.000 1.004 153 L CA -0.146 54.706 54.840 0.021 0.000 0.820 153 L CB 1.212 43.287 42.059 0.025 0.000 1.247 153 L HN 0.700 nan 8.230 nan 0.000 0.416 154 L N 4.270 125.516 121.223 0.039 0.000 2.334 154 L HA 0.599 4.939 4.340 0.000 0.000 0.270 154 L C -0.557 176.391 176.870 0.131 0.000 1.018 154 L CA -0.819 54.078 54.840 0.094 0.000 0.811 154 L CB 1.940 44.003 42.059 0.007 0.000 1.271 154 L HN 0.404 nan 8.230 nan 0.000 0.443 155 I N 1.507 122.190 120.570 0.188 0.000 2.377 155 I HA 0.349 4.519 4.170 0.000 0.000 0.293 155 I C -0.038 176.222 176.117 0.238 0.000 0.987 155 I CA -0.257 61.145 61.300 0.170 0.000 1.185 155 I CB 1.651 39.720 38.000 0.115 0.000 1.341 155 I HN 0.520 nan 8.210 nan 0.000 0.455 156 K N 0.000 120.519 120.400 0.198 0.000 2.780 156 K HA 0.000 4.320 4.320 0.000 0.000 0.191 156 K CA 0.000 56.340 56.287 0.088 0.000 0.838 156 K CB 0.000 32.566 32.500 0.109 0.000 1.064 156 K HN 0.000 nan 8.250 nan 0.000 0.543