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 2g78_1_A DATA FIRST_RESID 1 DATA SEQUENCE PNFSGNWKII RSENFEELLK VLGVNVMLRK IAVAAASKPA VEIKQEGDTF DATA SEQUENCE YIKTSTTVRT TEINFKVGEE FEEQTVDGRP CKSLVKWESE NKMVCEQKLL DATA SEQUENCE KGEGPKTSWT RELTNDGELI LTMTADDVVC TKVFVRE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.401 177.300 0.168 0.000 1.155 1 P CA 0.000 63.135 63.100 0.058 0.000 0.800 1 P CB 0.000 31.779 31.700 0.131 0.000 0.726 2 N N 0.590 119.355 118.700 0.109 0.000 2.800 2 N HA 0.434 5.172 4.740 -0.003 0.000 0.240 2 N C 0.047 175.700 175.510 0.239 0.000 1.096 2 N CA -0.736 52.416 53.050 0.171 0.000 0.877 2 N CB -0.140 38.403 38.487 0.093 0.000 1.138 2 N HN 0.330 nan 8.380 nan 0.000 0.509 3 F N 0.401 120.555 119.950 0.340 0.000 2.748 3 F HA 0.121 4.646 4.527 -0.003 0.000 0.299 3 F C 1.286 177.397 175.800 0.519 0.000 1.154 3 F CA 0.281 58.550 58.000 0.448 0.000 1.446 3 F CB 0.250 39.552 39.000 0.504 0.000 1.112 3 F HN 0.311 nan 8.300 nan 0.000 0.584 4 S N 0.405 116.385 115.700 0.466 0.000 2.552 4 S HA 0.452 4.921 4.470 -0.003 0.000 0.289 4 S C 0.568 175.304 174.600 0.227 0.000 1.304 4 S CA 0.418 58.805 58.200 0.313 0.000 1.063 4 S CB 0.331 63.614 63.200 0.139 0.000 0.848 4 S HN 0.517 nan 8.310 nan 0.000 0.499 5 G N 2.497 111.385 108.800 0.147 0.000 2.336 5 G HA2 0.159 4.117 3.960 -0.003 0.000 0.300 5 G HA3 0.159 4.117 3.960 -0.003 0.000 0.300 5 G C -1.939 172.841 174.900 -0.200 0.000 1.375 5 G CA -1.054 43.903 45.100 -0.238 0.000 0.885 5 G HN 0.525 nan 8.290 nan 0.000 0.599 6 N N 0.340 118.869 118.700 -0.286 0.000 2.457 6 N HA 0.375 5.114 4.740 -0.003 0.000 0.250 6 N C -1.128 174.265 175.510 -0.195 0.000 0.982 6 N CA -0.012 52.964 53.050 -0.122 0.000 0.941 6 N CB 1.012 39.463 38.487 -0.061 0.000 1.120 6 N HN 0.422 nan 8.380 nan 0.000 0.505 7 W N 1.685 122.989 121.300 0.006 0.000 2.469 7 W HA 0.362 5.021 4.660 -0.002 0.000 0.320 7 W C 0.787 177.396 176.519 0.151 0.000 1.086 7 W CA -0.782 56.588 57.345 0.041 0.000 1.211 7 W CB 1.264 30.660 29.460 -0.107 0.000 1.298 7 W HN 0.191 nan 8.180 nan 0.000 0.525 8 K N 4.382 125.056 120.400 0.457 0.000 2.244 8 K HA 0.504 4.822 4.320 -0.003 0.000 0.260 8 K C -0.741 176.078 176.600 0.366 0.000 0.951 8 K CA -0.766 55.722 56.287 0.334 0.000 0.826 8 K CB 1.344 33.945 32.500 0.168 0.000 1.108 8 K HN 0.670 nan 8.250 nan 0.000 0.433 9 I N 6.365 127.060 120.570 0.208 0.000 2.588 9 I HA 0.019 4.188 4.170 -0.003 0.000 0.283 9 I C 0.829 176.869 176.117 -0.129 0.000 1.119 9 I CA 0.136 61.313 61.300 -0.205 0.000 1.419 9 I CB 0.585 38.386 38.000 -0.332 0.000 1.394 9 I HN 0.826 nan 8.210 nan 0.000 0.562 10 I N 4.112 124.567 120.570 -0.192 0.000 4.403 10 I HA 0.423 4.591 4.170 -0.003 0.000 0.331 10 I C 0.370 176.417 176.117 -0.118 0.000 1.327 10 I CA -0.333 60.908 61.300 -0.099 0.000 1.175 10 I CB 0.257 38.240 38.000 -0.028 0.000 1.165 10 I HN 0.505 nan 8.210 nan 0.000 0.413 11 R N 0.932 121.316 120.500 -0.194 0.000 2.604 11 R HA 0.602 4.940 4.340 -0.003 0.000 0.270 11 R C -1.721 174.458 176.300 -0.202 0.000 1.052 11 R CA -0.333 55.677 56.100 -0.149 0.000 0.902 11 R CB 2.256 32.494 30.300 -0.102 0.000 1.233 11 R HN 0.125 nan 8.270 nan 0.000 0.455 12 S N 2.103 117.724 115.700 -0.132 0.000 2.575 12 S HA 0.477 4.945 4.470 -0.003 0.000 0.278 12 S C -1.656 172.921 174.600 -0.038 0.000 1.139 12 S CA -0.644 57.487 58.200 -0.114 0.000 0.954 12 S CB 1.469 64.591 63.200 -0.130 0.000 1.054 12 S HN 0.554 nan 8.310 nan 0.000 0.483 13 E N 2.819 123.015 120.200 -0.007 0.000 2.256 13 E HA 0.373 4.721 4.350 -0.003 0.000 0.268 13 E C -0.323 176.317 176.600 0.067 0.000 0.877 13 E CA -0.593 55.821 56.400 0.025 0.000 0.757 13 E CB 1.557 31.266 29.700 0.014 0.000 1.183 13 E HN 0.790 nan 8.360 nan 0.000 0.418 14 N N 0.740 119.486 118.700 0.076 0.000 2.850 14 N HA -0.224 4.514 4.740 -0.003 0.000 0.249 14 N C 0.307 175.897 175.510 0.133 0.000 1.060 14 N CA 0.486 53.583 53.050 0.079 0.000 0.825 14 N CB -1.396 37.125 38.487 0.058 0.000 1.132 14 N HN 0.503 nan 8.380 nan 0.000 0.564 15 F N 1.361 121.308 119.950 -0.005 0.000 2.146 15 F HA 0.043 4.569 4.527 -0.002 0.000 0.298 15 F C 2.211 178.010 175.800 -0.001 0.000 1.096 15 F CA 2.215 60.214 58.000 -0.002 0.000 1.275 15 F CB -0.274 38.724 39.000 -0.004 0.000 1.008 15 F HN 0.332 nan 8.300 nan 0.000 0.480 16 E N -0.247 119.922 120.200 -0.053 0.000 2.072 16 E HA -0.261 4.087 4.350 -0.003 0.000 0.191 16 E C 2.112 178.631 176.600 -0.135 0.000 0.985 16 E CA 1.246 57.550 56.400 -0.159 0.000 0.801 16 E CB -0.189 29.476 29.700 -0.058 0.000 0.750 16 E HN 0.285 nan 8.360 nan 0.000 0.452 17 E N 0.508 120.670 120.200 -0.062 0.000 2.153 17 E HA -0.173 4.175 4.350 -0.003 0.000 0.194 17 E C 1.927 178.490 176.600 -0.062 0.000 0.988 17 E CA 0.617 56.989 56.400 -0.047 0.000 0.811 17 E CB -0.307 29.385 29.700 -0.014 0.000 0.746 17 E HN 0.311 nan 8.360 nan 0.000 0.466 18 L N 0.017 121.199 121.223 -0.068 0.000 2.017 18 L HA -0.104 4.235 4.340 -0.003 0.000 0.208 18 L C 2.152 178.946 176.870 -0.128 0.000 1.073 18 L CA 1.641 56.443 54.840 -0.064 0.000 0.745 18 L CB -0.435 41.623 42.059 -0.001 0.000 0.894 18 L HN 0.220 nan 8.230 nan 0.000 0.432 19 L N -0.351 120.720 121.223 -0.253 0.000 2.201 19 L HA -0.192 4.146 4.340 -0.003 0.000 0.212 19 L C 2.974 179.759 176.870 -0.142 0.000 1.105 19 L CA 1.404 56.097 54.840 -0.245 0.000 0.775 19 L CB -1.164 40.666 42.059 -0.382 0.000 0.913 19 L HN 0.361 nan 8.230 nan 0.000 0.440 20 K N 0.245 120.575 120.400 -0.118 0.000 2.026 20 K HA -0.128 4.190 4.320 -0.003 0.000 0.208 20 K C 1.980 178.547 176.600 -0.055 0.000 1.048 20 K CA 1.961 58.203 56.287 -0.074 0.000 0.929 20 K CB -1.429 31.035 32.500 -0.059 0.000 0.713 20 K HN 0.141 nan 8.250 nan 0.000 0.439 21 V N 1.253 121.137 119.914 -0.049 0.000 2.392 21 V HA -0.187 3.932 4.120 -0.003 0.000 0.249 21 V C 2.425 178.498 176.094 -0.035 0.000 1.059 21 V CA 1.705 63.984 62.300 -0.035 0.000 1.051 21 V CB -0.431 31.377 31.823 -0.026 0.000 0.658 21 V HN 0.507 nan 8.190 nan 0.000 0.455 22 L N 0.297 121.493 121.223 -0.045 0.000 2.610 22 L HA 0.245 4.583 4.340 -0.003 0.000 0.232 22 L C 1.715 178.561 176.870 -0.040 0.000 1.149 22 L CA 0.842 55.657 54.840 -0.040 0.000 0.872 22 L CB -0.591 41.441 42.059 -0.044 0.000 0.992 22 L HN 0.543 nan 8.230 nan 0.000 0.447 23 G N 0.061 108.835 108.800 -0.043 0.000 2.136 23 G HA2 -0.241 3.717 3.960 -0.003 0.000 0.242 23 G HA3 -0.241 3.717 3.960 -0.003 0.000 0.242 23 G C 0.187 175.063 174.900 -0.041 0.000 0.989 23 G CA 0.024 45.102 45.100 -0.037 0.000 0.682 23 G HN 0.105 nan 8.290 nan 0.000 0.522 24 V N 1.705 121.586 119.914 -0.055 0.000 2.555 24 V HA 0.380 4.499 4.120 -0.003 0.000 0.286 24 V C 0.982 177.045 176.094 -0.052 0.000 1.044 24 V CA -0.254 62.013 62.300 -0.056 0.000 1.026 24 V CB 0.871 32.645 31.823 -0.082 0.000 0.981 24 V HN 0.730 nan 8.190 nan 0.000 0.480 25 N N 4.612 123.289 118.700 -0.038 0.000 2.381 25 N HA 0.136 4.875 4.740 -0.003 0.000 0.254 25 N C 0.792 176.282 175.510 -0.033 0.000 1.264 25 N CA -0.360 52.672 53.050 -0.031 0.000 0.942 25 N CB 0.719 39.193 38.487 -0.022 0.000 1.190 25 N HN 0.170 nan 8.380 nan 0.000 0.495 26 V N -0.311 119.587 119.914 -0.027 0.000 2.287 26 V HA -0.236 3.882 4.120 -0.003 0.000 0.248 26 V C 2.241 178.323 176.094 -0.021 0.000 1.053 26 V CA 1.590 63.875 62.300 -0.025 0.000 1.027 26 V CB -0.766 31.045 31.823 -0.019 0.000 0.646 26 V HN 0.641 nan 8.190 nan 0.000 0.447 27 M N -0.844 118.747 119.600 -0.015 0.000 2.175 27 M HA -0.042 4.436 4.480 -0.003 0.000 0.264 27 M C 2.168 178.463 176.300 -0.009 0.000 1.063 27 M CA 1.629 56.923 55.300 -0.009 0.000 1.119 27 M CB -1.034 31.562 32.600 -0.006 0.000 1.377 27 M HN 0.300 nan 8.290 nan 0.000 0.415 28 L N -0.772 120.442 121.223 -0.015 0.000 2.056 28 L HA -0.201 4.138 4.340 -0.003 0.000 0.207 28 L C 2.685 179.541 176.870 -0.024 0.000 1.078 28 L CA 1.063 55.895 54.840 -0.015 0.000 0.749 28 L CB -0.535 41.512 42.059 -0.020 0.000 0.901 28 L HN 0.276 nan 8.230 nan 0.000 0.433 29 R N 0.496 120.970 120.500 -0.044 0.000 2.096 29 R HA -0.229 4.110 4.340 -0.003 0.000 0.240 29 R C 2.679 178.962 176.300 -0.029 0.000 1.139 29 R CA 2.090 58.149 56.100 -0.067 0.000 0.952 29 R CB -0.668 29.582 30.300 -0.082 0.000 0.854 29 R HN 0.352 nan 8.270 nan 0.000 0.436 30 K N 1.380 121.773 120.400 -0.012 0.000 2.044 30 K HA -0.161 4.157 4.320 -0.003 0.000 0.210 30 K C 1.955 178.569 176.600 0.024 0.000 1.049 30 K CA 1.963 58.254 56.287 0.008 0.000 0.927 30 K CB -1.047 31.456 32.500 0.005 0.000 0.713 30 K HN 0.201 nan 8.250 nan 0.000 0.443 31 I N 0.540 121.122 120.570 0.020 0.000 2.163 31 I HA -0.277 3.892 4.170 -0.003 0.000 0.243 31 I C 3.021 179.172 176.117 0.057 0.000 1.085 31 I CA 1.410 62.729 61.300 0.031 0.000 1.347 31 I CB -0.275 37.739 38.000 0.023 0.000 1.044 31 I HN 0.448 nan 8.210 nan 0.000 0.408 32 A N 0.048 122.905 122.820 0.061 0.000 1.873 32 A HA -0.120 4.199 4.320 -0.003 0.000 0.215 32 A C 2.422 180.146 177.584 0.235 0.000 1.186 32 A CA 1.516 53.629 52.037 0.128 0.000 0.616 32 A CB -0.909 18.135 19.000 0.073 0.000 0.823 32 A HN 0.226 nan 8.150 nan 0.000 0.442 33 V N -0.100 119.922 119.914 0.181 0.000 2.358 33 V HA -0.223 3.896 4.120 -0.003 0.000 0.246 33 V C 3.060 179.249 176.094 0.159 0.000 1.047 33 V CA 1.854 64.307 62.300 0.254 0.000 1.035 33 V CB -1.125 30.785 31.823 0.144 0.000 0.658 33 V HN 0.613 nan 8.190 nan 0.000 0.452 34 A N 0.017 122.895 122.820 0.097 0.000 1.883 34 A HA -0.158 4.161 4.320 -0.003 0.000 0.217 34 A C 2.406 180.024 177.584 0.058 0.000 1.186 34 A CA 2.264 54.339 52.037 0.063 0.000 0.624 34 A CB -0.819 18.208 19.000 0.044 0.000 0.822 34 A HN 0.574 nan 8.150 nan 0.000 0.444 35 A N -0.441 122.420 122.820 0.069 0.000 1.930 35 A HA 0.264 4.583 4.320 -0.003 0.000 0.217 35 A C 2.379 179.986 177.584 0.039 0.000 1.175 35 A CA 1.745 53.813 52.037 0.053 0.000 0.627 35 A CB -0.843 18.192 19.000 0.059 0.000 0.815 35 A HN 1.097 nan 8.150 nan 0.000 0.443 36 A N 0.357 123.209 122.820 0.054 0.000 2.168 36 A HA 0.050 4.368 4.320 -0.003 0.000 0.215 36 A C 2.283 179.815 177.584 -0.086 0.000 1.152 36 A CA 1.647 53.649 52.037 -0.059 0.000 0.716 36 A CB -0.780 18.097 19.000 -0.206 0.000 0.794 36 A HN 0.920 nan 8.150 nan 0.000 0.465 37 S N -1.073 114.615 115.700 -0.020 0.000 2.447 37 S HA 0.123 4.592 4.470 -0.003 0.000 0.233 37 S C 1.042 175.625 174.600 -0.029 0.000 1.006 37 S CA 1.378 59.560 58.200 -0.029 0.000 0.957 37 S CB -0.384 62.817 63.200 0.002 0.000 0.773 37 S HN 0.828 nan 8.310 nan 0.000 0.507 38 K N 2.012 122.407 120.400 -0.007 0.000 2.920 38 K HA 0.602 4.921 4.320 -0.003 0.000 0.175 38 K C -2.943 173.676 176.600 0.031 0.000 1.099 38 K CA -1.635 54.659 56.287 0.012 0.000 0.939 38 K CB 0.049 32.559 32.500 0.016 0.000 1.148 38 K HN 0.512 nan 8.250 nan 0.000 0.613 39 P HA 0.703 nan 4.420 nan 0.000 0.281 39 P C -0.567 176.791 177.300 0.096 0.000 1.264 39 P CA -0.458 62.679 63.100 0.062 0.000 0.824 39 P CB 1.793 33.537 31.700 0.072 0.000 1.092 40 A N 0.898 123.761 122.820 0.071 0.000 2.317 40 A HA 0.609 4.927 4.320 -0.003 0.000 0.327 40 A C -0.813 176.803 177.584 0.053 0.000 1.178 40 A CA -0.633 51.451 52.037 0.078 0.000 0.817 40 A CB 0.874 19.908 19.000 0.057 0.000 1.189 40 A HN 0.305 nan 8.150 nan 0.000 0.489 41 V N 2.551 122.503 119.914 0.064 0.000 2.443 41 V HA 0.405 4.523 4.120 -0.003 0.000 0.293 41 V C -0.248 175.902 176.094 0.093 0.000 1.021 41 V CA -0.451 61.846 62.300 -0.005 0.000 0.848 41 V CB 1.479 33.188 31.823 -0.190 0.000 0.998 41 V HN 0.985 nan 8.190 nan 0.000 0.424 42 E N 5.301 125.541 120.200 0.067 0.000 2.158 42 E HA 0.670 5.018 4.350 -0.003 0.000 0.271 42 E C -1.514 175.171 176.600 0.143 0.000 0.911 42 E CA -0.575 55.907 56.400 0.136 0.000 0.767 42 E CB 1.606 31.397 29.700 0.152 0.000 1.120 42 E HN 0.661 nan 8.360 nan 0.000 0.405 43 I N 4.190 124.914 120.570 0.256 0.000 2.498 43 I HA 0.347 4.516 4.170 -0.003 0.000 0.290 43 I C -0.511 175.770 176.117 0.274 0.000 1.032 43 I CA -0.822 60.638 61.300 0.266 0.000 1.073 43 I CB 1.927 40.149 38.000 0.370 0.000 1.251 43 I HN 0.314 nan 8.210 nan 0.000 0.426 44 K N 6.030 126.584 120.400 0.256 0.000 2.323 44 K HA 0.460 4.778 4.320 -0.003 0.000 0.259 44 K C -1.018 175.582 176.600 -0.001 0.000 0.947 44 K CA -0.694 55.674 56.287 0.134 0.000 0.819 44 K CB 2.518 35.080 32.500 0.103 0.000 1.109 44 K HN 0.511 nan 8.250 nan 0.000 0.429 45 Q N 2.652 122.389 119.800 -0.104 0.000 2.340 45 Q HA 0.240 4.579 4.340 -0.003 0.000 0.268 45 Q C -1.349 174.483 176.000 -0.280 0.000 1.031 45 Q CA -0.563 54.983 55.803 -0.429 0.000 0.804 45 Q CB 1.626 30.104 28.738 -0.434 0.000 1.286 45 Q HN 0.549 nan 8.270 nan 0.000 0.448 46 E N 2.945 122.945 120.200 -0.334 0.000 2.402 46 E HA 0.413 4.762 4.350 -0.003 0.000 0.244 46 E C -0.077 176.417 176.600 -0.176 0.000 0.945 46 E CA -0.067 56.223 56.400 -0.184 0.000 0.774 46 E CB 1.456 31.076 29.700 -0.133 0.000 1.296 46 E HN 1.007 nan 8.360 nan 0.000 0.414 47 G N 3.533 112.266 108.800 -0.113 0.000 2.536 47 G HA2 -0.325 3.634 3.960 -0.003 0.000 0.280 47 G HA3 -0.325 3.634 3.960 -0.003 0.000 0.280 47 G C 0.248 175.149 174.900 0.002 0.000 1.152 47 G CA 0.190 45.275 45.100 -0.025 0.000 0.970 47 G HN 0.578 nan 8.290 nan 0.000 0.549 48 D N 1.535 121.998 120.400 0.103 0.000 2.342 48 D HA 0.279 4.918 4.640 -0.003 0.000 0.221 48 D C 0.704 177.080 176.300 0.125 0.000 1.101 48 D CA 0.844 55.018 54.000 0.291 0.000 0.837 48 D CB 0.185 41.204 40.800 0.365 0.000 0.938 48 D HN 0.320 nan 8.370 nan 0.000 0.508 49 T N 0.665 115.131 114.554 -0.147 0.000 2.795 49 T HA 0.429 4.777 4.350 -0.003 0.000 0.282 49 T C -0.263 174.120 174.700 -0.528 0.000 0.980 49 T CA -0.291 61.679 62.100 -0.217 0.000 1.012 49 T CB 0.814 69.591 68.868 -0.151 0.000 0.936 49 T HN -0.193 nan 8.240 nan 0.000 0.457 50 F N 2.002 121.607 119.950 -0.574 0.000 2.563 50 F HA 0.538 5.064 4.527 -0.002 0.000 0.316 50 F C -0.533 174.994 175.800 -0.455 0.000 1.076 50 F CA -1.277 56.347 58.000 -0.626 0.000 0.921 50 F CB 1.631 39.909 39.000 -1.203 0.000 1.209 50 F HN 0.517 nan 8.300 nan 0.000 0.462 51 Y N 3.923 124.130 120.300 -0.155 0.000 2.376 51 Y HA 0.781 5.330 4.550 -0.002 0.000 0.340 51 Y C -1.401 174.495 175.900 -0.006 0.000 0.965 51 Y CA -1.281 56.767 58.100 -0.086 0.000 1.078 51 Y CB 1.117 39.540 38.460 -0.062 0.000 1.193 51 Y HN 0.459 nan 8.280 nan 0.000 0.452 52 I N 6.973 127.231 120.570 -0.521 0.000 2.468 52 I HA 0.358 4.526 4.170 -0.003 0.000 0.285 52 I C -1.156 174.591 176.117 -0.616 0.000 1.039 52 I CA -0.928 60.111 61.300 -0.435 0.000 1.074 52 I CB 2.001 39.874 38.000 -0.211 0.000 1.228 52 I HN 0.525 nan 8.210 nan 0.000 0.436 53 K N 4.808 124.884 120.400 -0.540 0.000 2.307 53 K HA 0.596 4.914 4.320 -0.003 0.000 0.263 53 K C -1.087 175.413 176.600 -0.167 0.000 0.973 53 K CA -0.232 55.852 56.287 -0.338 0.000 0.846 53 K CB 1.588 33.966 32.500 -0.204 0.000 1.100 53 K HN 0.544 nan 8.250 nan 0.000 0.438 54 T N 2.432 116.903 114.554 -0.139 0.000 2.815 54 T HA 0.317 4.666 4.350 -0.003 0.000 0.289 54 T C -1.118 173.552 174.700 -0.050 0.000 1.000 54 T CA -0.628 61.410 62.100 -0.102 0.000 0.958 54 T CB 1.372 70.156 68.868 -0.139 0.000 0.944 54 T HN 0.469 nan 8.240 nan 0.000 0.442 55 S N 2.616 118.306 115.700 -0.017 0.000 2.473 55 S HA 0.832 5.300 4.470 -0.003 0.000 0.307 55 S C 0.220 174.827 174.600 0.012 0.000 1.094 55 S CA -0.927 57.275 58.200 0.004 0.000 1.070 55 S CB 1.672 64.882 63.200 0.018 0.000 1.019 55 S HN 0.887 nan 8.310 nan 0.000 0.480 56 T N -2.057 112.506 114.554 0.015 0.000 2.865 56 T HA 0.464 4.813 4.350 -0.003 0.000 0.294 56 T C 1.200 175.915 174.700 0.025 0.000 1.119 56 T CA -0.355 61.758 62.100 0.021 0.000 1.007 56 T CB 0.906 69.788 68.868 0.023 0.000 1.225 56 T HN 0.476 nan 8.240 nan 0.000 0.515 57 T N -0.978 113.592 114.554 0.027 0.000 2.977 57 T HA -0.065 4.283 4.350 -0.003 0.000 0.271 57 T C 1.731 176.447 174.700 0.027 0.000 1.105 57 T CA 1.398 63.513 62.100 0.026 0.000 1.116 57 T CB -0.734 68.149 68.868 0.025 0.000 0.878 57 T HN 1.079 nan 8.240 nan 0.000 0.509 58 V N -2.567 117.366 119.914 0.032 0.000 3.645 58 V HA 0.556 4.674 4.120 -0.003 0.000 0.275 58 V C 0.463 176.577 176.094 0.033 0.000 1.356 58 V CA -0.529 61.791 62.300 0.033 0.000 1.051 58 V CB -0.634 31.213 31.823 0.040 0.000 0.828 58 V HN 0.471 nan 8.190 nan 0.000 0.441 59 R N -0.369 120.151 120.500 0.032 0.000 2.633 59 R HA 0.534 4.873 4.340 -0.003 0.000 0.256 59 R C -1.670 174.642 176.300 0.020 0.000 1.131 59 R CA 0.051 56.169 56.100 0.029 0.000 0.994 59 R CB 1.898 32.221 30.300 0.038 0.000 1.261 59 R HN 0.270 nan 8.270 nan 0.000 0.446 60 T N 2.532 117.095 114.554 0.016 0.000 2.876 60 T HA 0.533 4.881 4.350 -0.003 0.000 0.289 60 T C -0.959 173.741 174.700 -0.000 0.000 1.014 60 T CA -0.595 61.509 62.100 0.005 0.000 0.986 60 T CB 1.764 70.640 68.868 0.013 0.000 1.021 60 T HN 0.643 nan 8.240 nan 0.000 0.458 61 T N 0.247 114.787 114.554 -0.023 0.000 2.893 61 T HA 0.720 5.068 4.350 -0.003 0.000 0.293 61 T C -1.052 173.608 174.700 -0.067 0.000 1.027 61 T CA -0.951 61.131 62.100 -0.029 0.000 0.988 61 T CB 1.989 70.834 68.868 -0.038 0.000 1.043 61 T HN 0.502 nan 8.240 nan 0.000 0.461 62 E N 2.033 122.205 120.200 -0.046 0.000 2.218 62 E HA 0.568 4.916 4.350 -0.003 0.000 0.263 62 E C -0.563 176.012 176.600 -0.042 0.000 0.879 62 E CA -0.862 55.475 56.400 -0.105 0.000 0.762 62 E CB 2.105 31.815 29.700 0.017 0.000 1.166 62 E HN 0.811 nan 8.360 nan 0.000 0.415 63 I N 0.135 120.648 120.570 -0.095 0.000 2.646 63 I HA 0.591 4.760 4.170 -0.003 0.000 0.299 63 I C -0.879 175.250 176.117 0.020 0.000 1.036 63 I CA -0.871 60.457 61.300 0.046 0.000 1.074 63 I CB 2.017 40.118 38.000 0.170 0.000 1.258 63 I HN 0.225 nan 8.210 nan 0.000 0.430 64 N N 5.610 124.341 118.700 0.051 0.000 2.346 64 N HA 0.638 5.376 4.740 -0.003 0.000 0.289 64 N C -1.529 173.901 175.510 -0.133 0.000 1.027 64 N CA -0.222 52.822 53.050 -0.011 0.000 0.864 64 N CB 2.486 41.012 38.487 0.065 0.000 1.370 64 N HN 0.713 nan 8.380 nan 0.000 0.481 65 F N -0.877 118.884 119.950 -0.314 0.000 2.668 65 F HA 0.575 5.101 4.527 -0.002 0.000 0.309 65 F C -1.191 174.518 175.800 -0.152 0.000 1.117 65 F CA -1.101 56.601 58.000 -0.496 0.000 0.951 65 F CB 1.418 39.650 39.000 -1.280 0.000 1.323 65 F HN -0.041 nan 8.300 nan 0.000 0.451 66 K N 2.112 122.575 120.400 0.104 0.000 2.244 66 K HA 0.603 4.921 4.320 -0.003 0.000 0.260 66 K C -1.101 175.647 176.600 0.247 0.000 0.951 66 K CA -1.173 55.194 56.287 0.133 0.000 0.826 66 K CB 2.591 35.144 32.500 0.087 0.000 1.108 66 K HN 0.586 nan 8.250 nan 0.000 0.433 67 V N 2.251 122.300 119.914 0.225 0.000 2.617 67 V HA 0.033 4.152 4.120 -0.003 0.000 0.304 67 V C 1.406 177.533 176.094 0.056 0.000 1.040 67 V CA 1.587 63.920 62.300 0.054 0.000 1.149 67 V CB 0.337 32.058 31.823 -0.170 0.000 0.914 67 V HN 1.174 nan 8.190 nan 0.000 0.487 68 G N 3.730 112.534 108.800 0.007 0.000 2.176 68 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.253 68 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.253 68 G C -0.028 174.905 174.900 0.054 0.000 0.979 68 G CA 0.195 45.310 45.100 0.026 0.000 0.641 68 G HN 0.704 nan 8.290 nan 0.000 0.530 69 E N 0.491 120.750 120.200 0.098 0.000 2.199 69 E HA 0.392 4.740 4.350 -0.003 0.000 0.265 69 E C -0.149 176.563 176.600 0.186 0.000 0.882 69 E CA -0.710 55.760 56.400 0.117 0.000 0.759 69 E CB 1.821 31.594 29.700 0.122 0.000 1.148 69 E HN 0.407 nan 8.360 nan 0.000 0.412 70 E N 3.191 123.465 120.200 0.123 0.000 2.413 70 E HA 0.129 4.477 4.350 -0.003 0.000 0.263 70 E C -0.985 175.755 176.600 0.234 0.000 1.015 70 E CA 0.093 56.554 56.400 0.101 0.000 0.916 70 E CB 0.410 30.115 29.700 0.008 0.000 0.947 70 E HN 0.329 nan 8.360 nan 0.000 0.440 71 F N 0.417 120.364 119.950 -0.005 0.000 2.715 71 F HA 0.514 5.040 4.527 -0.002 0.000 0.318 71 F C -1.075 174.732 175.800 0.012 0.000 1.141 71 F CA -1.285 56.732 58.000 0.029 0.000 0.950 71 F CB 1.064 40.114 39.000 0.084 0.000 1.374 71 F HN 0.338 nan 8.300 nan 0.000 0.477 72 E N 0.637 120.881 120.200 0.073 0.000 2.171 72 E HA 0.470 4.819 4.350 -0.003 0.000 0.271 72 E C -1.037 175.610 176.600 0.078 0.000 0.916 72 E CA -0.416 55.964 56.400 -0.033 0.000 0.774 72 E CB 1.831 31.547 29.700 0.025 0.000 1.128 72 E HN 0.833 nan 8.360 nan 0.000 0.403 73 E N 2.902 123.083 120.200 -0.033 0.000 2.334 73 E HA 0.376 4.724 4.350 -0.003 0.000 0.200 73 E C -0.822 175.789 176.600 0.018 0.000 0.855 73 E CA -0.869 55.572 56.400 0.068 0.000 0.882 73 E CB 1.161 30.963 29.700 0.170 0.000 1.993 73 E HN 0.339 nan 8.360 nan 0.000 0.412 74 Q N 0.514 120.333 119.800 0.033 0.000 2.413 74 Q HA 0.357 4.696 4.340 -0.003 0.000 0.276 74 Q C -0.820 175.197 176.000 0.027 0.000 1.099 74 Q CA -0.900 54.914 55.803 0.018 0.000 0.814 74 Q CB 2.294 31.045 28.738 0.021 0.000 1.379 74 Q HN 0.714 nan 8.270 nan 0.000 0.436 75 T N -2.475 112.091 114.554 0.020 0.000 2.734 75 T HA 0.048 4.397 4.350 -0.003 0.000 0.314 75 T C 1.366 176.090 174.700 0.039 0.000 1.057 75 T CA -0.421 61.699 62.100 0.034 0.000 1.047 75 T CB 0.315 69.194 68.868 0.017 0.000 0.991 75 T HN 0.363 nan 8.240 nan 0.000 0.540 76 V N 1.251 121.198 119.914 0.055 0.000 2.490 76 V HA -0.090 4.029 4.120 -0.003 0.000 0.250 76 V C 2.259 178.387 176.094 0.056 0.000 1.061 76 V CA 1.853 64.197 62.300 0.074 0.000 1.064 76 V CB -1.092 30.810 31.823 0.132 0.000 0.670 76 V HN 1.026 nan 8.190 nan 0.000 0.461 77 D N 0.192 120.608 120.400 0.025 0.000 2.319 77 D HA 0.185 4.824 4.640 -0.003 0.000 0.230 77 D C 1.506 177.811 176.300 0.009 0.000 1.094 77 D CA 0.834 54.837 54.000 0.006 0.000 0.856 77 D CB 0.381 41.171 40.800 -0.015 0.000 0.915 77 D HN 0.568 nan 8.370 nan 0.000 0.517 78 G N 0.886 109.696 108.800 0.016 0.000 2.144 78 G HA2 -0.274 3.685 3.960 -0.003 0.000 0.218 78 G HA3 -0.274 3.685 3.960 -0.003 0.000 0.218 78 G C 0.014 174.919 174.900 0.008 0.000 0.988 78 G CA -0.411 44.697 45.100 0.014 0.000 0.659 78 G HN 0.428 nan 8.290 nan 0.000 0.522 79 R N 0.918 121.420 120.500 0.003 0.000 2.308 79 R HA 0.504 4.842 4.340 -0.003 0.000 0.305 79 R C -2.531 173.766 176.300 -0.006 0.000 1.053 79 R CA -1.859 54.239 56.100 -0.003 0.000 0.957 79 R CB 0.690 30.984 30.300 -0.009 0.000 1.022 79 R HN 0.091 nan 8.270 nan 0.000 0.461 80 P HA -0.068 nan 4.420 nan 0.000 0.264 80 P C -0.571 176.709 177.300 -0.032 0.000 1.183 80 P CA -0.234 62.858 63.100 -0.014 0.000 0.763 80 P CB 0.454 32.148 31.700 -0.010 0.000 0.807 81 C N 1.387 120.655 119.300 -0.053 0.000 3.173 81 C HA 0.632 5.090 4.460 -0.003 0.000 0.310 81 C C -1.072 173.833 174.990 -0.142 0.000 1.306 81 C CA -1.159 57.806 59.018 -0.088 0.000 1.426 81 C CB 1.779 29.465 27.740 -0.090 0.000 1.800 81 C HN 0.278 nan 8.230 nan 0.000 0.470 82 K N 1.810 122.112 120.400 -0.164 0.000 2.183 82 K HA 0.717 5.035 4.320 -0.003 0.000 0.274 82 K C -0.218 176.176 176.600 -0.343 0.000 1.009 82 K CA 0.125 56.273 56.287 -0.232 0.000 0.888 82 K CB 1.809 34.213 32.500 -0.159 0.000 1.078 82 K HN 0.869 nan 8.250 nan 0.000 0.459 83 S N 1.633 116.973 115.700 -0.600 0.000 2.566 83 S HA 0.643 5.111 4.470 -0.003 0.000 0.298 83 S C -1.279 172.961 174.600 -0.601 0.000 1.083 83 S CA -0.752 57.010 58.200 -0.731 0.000 0.978 83 S CB 1.490 63.989 63.200 -1.169 0.000 1.073 83 S HN 0.400 nan 8.310 nan 0.000 0.491 84 L N 2.876 123.859 121.223 -0.399 0.000 2.482 84 L HA 0.622 4.960 4.340 -0.003 0.000 0.269 84 L C -1.397 175.288 176.870 -0.309 0.000 0.967 84 L CA -0.409 54.297 54.840 -0.223 0.000 0.851 84 L CB 1.476 43.433 42.059 -0.170 0.000 1.242 84 L HN 0.459 nan 8.230 nan 0.000 0.404 85 V N 5.104 124.856 119.914 -0.271 0.000 2.481 85 V HA 0.577 4.696 4.120 -0.003 0.000 0.286 85 V C 0.016 175.891 176.094 -0.365 0.000 1.042 85 V CA -0.584 61.431 62.300 -0.476 0.000 0.928 85 V CB 1.519 32.950 31.823 -0.654 0.000 0.986 85 V HN 0.732 nan 8.190 nan 0.000 0.462 86 K N 2.648 122.810 120.400 -0.396 0.000 2.443 86 K HA 0.424 4.743 4.320 -0.003 0.000 0.251 86 K C -1.499 174.906 176.600 -0.324 0.000 0.972 86 K CA -0.706 55.409 56.287 -0.286 0.000 0.833 86 K CB 2.323 34.741 32.500 -0.136 0.000 1.317 86 K HN 0.565 nan 8.250 nan 0.000 0.441 87 W N 2.464 123.758 121.300 -0.009 0.000 2.605 87 W HA 0.060 4.718 4.660 -0.003 0.000 0.327 87 W C 1.409 177.931 176.519 0.005 0.000 1.332 87 W CA 0.085 57.440 57.345 0.017 0.000 1.403 87 W CB 0.388 29.883 29.460 0.058 0.000 1.452 87 W HN 0.806 nan 8.180 nan 0.000 0.503 88 E N 2.360 122.692 120.200 0.220 0.000 2.072 88 E HA -0.134 4.215 4.350 -0.003 0.000 0.191 88 E C 0.793 177.492 176.600 0.164 0.000 0.985 88 E CA 1.438 57.920 56.400 0.136 0.000 0.801 88 E CB 0.318 30.069 29.700 0.085 0.000 0.750 88 E HN 0.392 nan 8.360 nan 0.000 0.452 89 S N -1.938 113.898 115.700 0.226 0.000 2.688 89 S HA 0.138 4.606 4.470 -0.003 0.000 0.275 89 S C 0.589 175.274 174.600 0.142 0.000 1.175 89 S CA -0.486 57.806 58.200 0.152 0.000 0.818 89 S CB 1.067 64.331 63.200 0.107 0.000 1.157 89 S HN 0.172 nan 8.310 nan 0.000 0.482 90 E N 0.601 120.809 120.200 0.013 0.000 2.130 90 E HA -0.180 4.168 4.350 -0.003 0.000 0.196 90 E C 0.480 177.008 176.600 -0.119 0.000 0.998 90 E CA 1.538 57.858 56.400 -0.133 0.000 0.806 90 E CB -0.142 29.498 29.700 -0.100 0.000 0.738 90 E HN 0.564 nan 8.360 nan 0.000 0.459 91 N N 0.100 118.844 118.700 0.074 0.000 2.234 91 N HA 0.073 4.811 4.740 -0.003 0.000 0.227 91 N C -0.850 174.913 175.510 0.421 0.000 1.151 91 N CA 0.092 53.249 53.050 0.179 0.000 0.865 91 N CB 1.090 39.612 38.487 0.059 0.000 1.066 91 N HN 0.000 nan 8.380 nan 0.000 0.515 92 K N 1.686 122.389 120.400 0.505 0.000 2.541 92 K HA 0.312 4.631 4.320 -0.003 0.000 0.250 92 K C -0.718 176.154 176.600 0.454 0.000 0.950 92 K CA -0.496 56.067 56.287 0.459 0.000 0.805 92 K CB 1.401 34.053 32.500 0.254 0.000 1.166 92 K HN -0.024 nan 8.250 nan 0.000 0.430 93 M N 2.034 121.767 119.600 0.222 0.000 2.423 93 M HA 0.605 5.084 4.480 -0.003 0.000 0.335 93 M C -1.227 174.950 176.300 -0.205 0.000 1.177 93 M CA -0.785 54.402 55.300 -0.188 0.000 1.038 93 M CB 1.810 34.027 32.600 -0.639 0.000 1.641 93 M HN 0.153 nan 8.290 nan 0.000 0.455 94 V N 2.054 121.759 119.914 -0.348 0.000 2.709 94 V HA 0.486 4.605 4.120 -0.003 0.000 0.308 94 V C -1.161 174.538 176.094 -0.658 0.000 1.062 94 V CA -0.722 61.336 62.300 -0.403 0.000 0.901 94 V CB 1.822 33.513 31.823 -0.220 0.000 1.003 94 V HN 1.097 nan 8.190 nan 0.000 0.425 95 C N 4.503 123.234 119.300 -0.949 0.000 2.340 95 C HA 0.703 5.162 4.460 -0.003 0.000 0.323 95 C C -0.368 174.193 174.990 -0.714 0.000 1.260 95 C CA -0.396 57.955 59.018 -1.112 0.000 1.464 95 C CB 0.443 26.811 27.740 -2.286 0.000 2.156 95 C HN 0.906 nan 8.230 nan 0.000 0.476 96 E N 3.979 123.891 120.200 -0.479 0.000 2.216 96 E HA 0.425 4.773 4.350 -0.003 0.000 0.279 96 E C -0.666 175.750 176.600 -0.307 0.000 0.997 96 E CA -0.102 56.105 56.400 -0.320 0.000 0.817 96 E CB 1.617 31.180 29.700 -0.229 0.000 1.096 96 E HN 0.740 nan 8.360 nan 0.000 0.393 97 Q N 0.430 120.094 119.800 -0.226 0.000 2.377 97 Q HA 0.713 5.051 4.340 -0.003 0.000 0.271 97 Q C -0.384 175.532 176.000 -0.139 0.000 1.077 97 Q CA -0.825 54.862 55.803 -0.192 0.000 0.820 97 Q CB 2.019 30.677 28.738 -0.133 0.000 1.347 97 Q HN 0.442 nan 8.270 nan 0.000 0.444 98 K N 1.875 122.196 120.400 -0.133 0.000 2.507 98 K HA 0.436 4.754 4.320 -0.003 0.000 0.251 98 K C -0.901 175.650 176.600 -0.082 0.000 0.943 98 K CA -0.640 55.589 56.287 -0.096 0.000 0.794 98 K CB 0.900 33.343 32.500 -0.094 0.000 1.188 98 K HN 0.622 nan 8.250 nan 0.000 0.428 99 L N 2.926 124.113 121.223 -0.061 0.000 2.514 99 L HA 0.133 4.471 4.340 -0.003 0.000 0.280 99 L C 1.674 178.517 176.870 -0.046 0.000 1.223 99 L CA -0.203 54.608 54.840 -0.048 0.000 0.864 99 L CB 0.523 42.560 42.059 -0.036 0.000 1.118 99 L HN 0.770 nan 8.230 nan 0.000 0.494 100 L N 2.250 123.449 121.223 -0.041 0.000 2.109 100 L HA -0.048 4.290 4.340 -0.003 0.000 0.207 100 L C 1.082 177.937 176.870 -0.026 0.000 1.086 100 L CA 1.125 55.945 54.840 -0.034 0.000 0.760 100 L CB -0.569 41.473 42.059 -0.028 0.000 0.910 100 L HN 0.708 nan 8.230 nan 0.000 0.437 101 K N 0.501 120.887 120.400 -0.023 0.000 2.443 101 K HA 0.609 4.927 4.320 -0.003 0.000 0.252 101 K C 0.074 176.663 176.600 -0.019 0.000 0.933 101 K CA -0.003 56.273 56.287 -0.018 0.000 0.792 101 K CB 1.214 33.706 32.500 -0.014 0.000 1.185 101 K HN 0.321 nan 8.250 nan 0.000 0.425 102 G N 1.014 109.803 108.800 -0.018 0.000 2.587 102 G HA2 0.045 4.004 3.960 -0.003 0.000 0.212 102 G HA3 0.045 4.004 3.960 -0.003 0.000 0.212 102 G C -0.769 174.119 174.900 -0.020 0.000 1.327 102 G CA 0.084 45.174 45.100 -0.017 0.000 0.898 102 G HN 1.078 nan 8.290 nan 0.000 0.551 103 E N -0.913 119.275 120.200 -0.018 0.000 2.359 103 E HA 0.804 5.152 4.350 -0.003 0.000 0.266 103 E C 0.460 177.049 176.600 -0.020 0.000 0.920 103 E CA 0.114 56.503 56.400 -0.020 0.000 0.788 103 E CB 1.893 31.582 29.700 -0.018 0.000 1.279 103 E HN 1.846 nan 8.360 nan 0.000 0.438 104 G N 0.248 109.036 108.800 -0.021 0.000 2.322 104 G HA2 0.407 4.366 3.960 -0.003 0.000 0.295 104 G HA3 0.407 4.366 3.960 -0.003 0.000 0.295 104 G C -2.740 172.147 174.900 -0.021 0.000 1.369 104 G CA -0.941 44.147 45.100 -0.020 0.000 0.821 104 G HN 0.393 nan 8.290 nan 0.000 0.536 105 P HA 0.469 nan 4.420 nan 0.000 0.268 105 P C 0.059 177.346 177.300 -0.022 0.000 1.208 105 P CA 0.081 63.170 63.100 -0.019 0.000 0.777 105 P CB 0.297 31.987 31.700 -0.016 0.000 0.875 106 K N 1.047 121.433 120.400 -0.024 0.000 2.349 106 K HA 0.496 4.814 4.320 -0.003 0.000 0.288 106 K C 0.407 176.991 176.600 -0.026 0.000 1.058 106 K CA -0.325 55.943 56.287 -0.031 0.000 0.953 106 K CB -0.699 31.781 32.500 -0.034 0.000 0.997 106 K HN 0.684 nan 8.250 nan 0.000 0.477 107 T N -1.371 113.164 114.554 -0.030 0.000 2.912 107 T HA 0.804 5.153 4.350 -0.003 0.000 0.288 107 T C 0.089 174.766 174.700 -0.039 0.000 1.030 107 T CA 0.015 62.106 62.100 -0.014 0.000 1.020 107 T CB 1.361 70.233 68.868 0.007 0.000 1.056 107 T HN 1.278 nan 8.240 nan 0.000 0.480 108 S N 0.701 116.395 115.700 -0.010 0.000 2.636 108 S HA 0.809 5.278 4.470 -0.003 0.000 0.268 108 S C -1.695 172.950 174.600 0.074 0.000 1.159 108 S CA -1.198 56.959 58.200 -0.073 0.000 0.815 108 S CB 1.352 64.481 63.200 -0.119 0.000 1.130 108 S HN 1.311 nan 8.310 nan 0.000 0.471 109 W N 0.162 121.410 121.300 -0.087 0.000 3.075 109 W HA 0.738 5.396 4.660 -0.003 0.000 0.334 109 W C -1.591 174.871 176.519 -0.095 0.000 1.243 109 W CA -0.516 56.783 57.345 -0.077 0.000 1.170 109 W CB 0.823 30.234 29.460 -0.082 0.000 1.452 109 W HN 1.148 nan 8.180 nan 0.000 0.572 110 T N -0.117 114.651 114.554 0.356 0.000 2.909 110 T HA 0.723 5.071 4.350 -0.003 0.000 0.299 110 T C -1.137 173.762 174.700 0.332 0.000 1.073 110 T CA -0.964 61.267 62.100 0.218 0.000 0.999 110 T CB 2.861 71.785 68.868 0.094 0.000 1.098 110 T HN 0.602 nan 8.240 nan 0.000 0.477 111 R N 0.953 121.622 120.500 0.281 0.000 2.575 111 R HA 0.638 4.977 4.340 -0.003 0.000 0.293 111 R C -1.152 175.369 176.300 0.369 0.000 0.983 111 R CA -0.767 55.481 56.100 0.247 0.000 0.887 111 R CB 2.405 32.791 30.300 0.143 0.000 1.184 111 R HN 0.857 nan 8.270 nan 0.000 0.445 112 E N 3.582 123.985 120.200 0.337 0.000 2.275 112 E HA 0.304 4.652 4.350 -0.003 0.000 0.270 112 E C -1.286 175.376 176.600 0.102 0.000 0.882 112 E CA -0.630 55.946 56.400 0.293 0.000 0.758 112 E CB 1.533 31.338 29.700 0.174 0.000 1.195 112 E HN 0.392 nan 8.360 nan 0.000 0.419 113 L N 4.057 125.235 121.223 -0.075 0.000 2.265 113 L HA 0.373 4.712 4.340 -0.003 0.000 0.288 113 L C 0.485 177.325 176.870 -0.049 0.000 1.058 113 L CA -0.498 54.220 54.840 -0.203 0.000 0.809 113 L CB 1.132 42.935 42.059 -0.427 0.000 1.179 113 L HN 0.659 nan 8.230 nan 0.000 0.429 114 T N -1.517 113.033 114.554 -0.006 0.000 2.881 114 T HA 0.151 4.500 4.350 -0.003 0.000 0.278 114 T C 0.786 175.499 174.700 0.021 0.000 0.982 114 T CA -0.752 61.361 62.100 0.021 0.000 0.989 114 T CB 1.225 70.114 68.868 0.036 0.000 1.058 114 T HN 0.407 nan 8.240 nan 0.000 0.529 115 N N 0.604 119.317 118.700 0.023 0.000 2.512 115 N HA -0.057 4.682 4.740 -0.003 0.000 0.183 115 N C 0.991 176.515 175.510 0.024 0.000 1.073 115 N CA 0.650 53.711 53.050 0.019 0.000 0.911 115 N CB -0.284 38.213 38.487 0.016 0.000 0.964 115 N HN 0.765 nan 8.380 nan 0.000 0.447 116 D N -2.050 118.370 120.400 0.034 0.000 2.339 116 D HA 0.174 4.813 4.640 -0.003 0.000 0.217 116 D C 1.204 177.538 176.300 0.058 0.000 1.050 116 D CA 0.521 54.545 54.000 0.041 0.000 0.856 116 D CB -0.386 40.439 40.800 0.042 0.000 0.922 116 D HN 0.116 nan 8.370 nan 0.000 0.518 117 G N -0.113 108.729 108.800 0.070 0.000 2.175 117 G HA2 -0.264 3.694 3.960 -0.003 0.000 0.244 117 G HA3 -0.264 3.694 3.960 -0.003 0.000 0.244 117 G C 0.037 175.065 174.900 0.213 0.000 0.982 117 G CA 0.043 45.208 45.100 0.108 0.000 0.641 117 G HN 0.451 nan 8.290 nan 0.000 0.527 118 E N -0.842 119.470 120.200 0.186 0.000 2.292 118 E HA 0.705 5.053 4.350 -0.003 0.000 0.258 118 E C -0.505 176.171 176.600 0.126 0.000 1.115 118 E CA -0.854 55.696 56.400 0.250 0.000 0.929 118 E CB 1.650 31.447 29.700 0.163 0.000 1.161 118 E HN 0.294 nan 8.360 nan 0.000 0.453 119 L N 1.524 122.767 121.223 0.033 0.000 2.376 119 L HA 0.447 4.786 4.340 -0.003 0.000 0.275 119 L C -1.497 175.393 176.870 0.033 0.000 0.987 119 L CA -0.167 54.544 54.840 -0.216 0.000 0.828 119 L CB 1.136 42.611 42.059 -0.975 0.000 1.249 119 L HN 0.429 nan 8.230 nan 0.000 0.409 120 I N 5.795 126.396 120.570 0.051 0.000 2.339 120 I HA 0.343 4.512 4.170 -0.003 0.000 0.290 120 I C -0.842 175.348 176.117 0.122 0.000 0.994 120 I CA -0.761 60.599 61.300 0.100 0.000 1.191 120 I CB 1.728 39.774 38.000 0.076 0.000 1.343 120 I HN 0.502 nan 8.210 nan 0.000 0.458 121 L N 7.544 128.866 121.223 0.164 0.000 2.295 121 L HA 0.613 4.952 4.340 -0.003 0.000 0.285 121 L C 0.109 177.051 176.870 0.120 0.000 1.035 121 L CA 0.314 55.236 54.840 0.138 0.000 0.806 121 L CB 1.604 43.763 42.059 0.167 0.000 1.214 121 L HN 0.714 nan 8.230 nan 0.000 0.426 122 T N 2.989 117.622 114.554 0.132 0.000 2.887 122 T HA 0.762 5.110 4.350 -0.003 0.000 0.288 122 T C -0.445 174.350 174.700 0.159 0.000 1.021 122 T CA -0.803 61.369 62.100 0.120 0.000 1.000 122 T CB 1.231 70.157 68.868 0.096 0.000 1.034 122 T HN 0.610 nan 8.240 nan 0.000 0.467 123 M N 2.245 121.928 119.600 0.138 0.000 2.327 123 M HA 0.456 4.935 4.480 -0.003 0.000 0.298 123 M C -0.948 175.422 176.300 0.116 0.000 1.065 123 M CA -0.612 54.783 55.300 0.158 0.000 0.916 123 M CB 2.837 35.531 32.600 0.157 0.000 1.630 123 M HN 0.686 nan 8.290 nan 0.000 0.442 124 T N 1.943 116.554 114.554 0.096 0.000 2.876 124 T HA 0.819 5.167 4.350 -0.003 0.000 0.289 124 T C -1.050 173.673 174.700 0.039 0.000 1.014 124 T CA -0.717 61.416 62.100 0.055 0.000 0.986 124 T CB 1.873 70.761 68.868 0.034 0.000 1.021 124 T HN 0.714 nan 8.240 nan 0.000 0.458 125 A N 3.025 125.859 122.820 0.024 0.000 2.385 125 A HA 0.683 5.002 4.320 -0.003 0.000 0.290 125 A C 0.133 177.717 177.584 -0.000 0.000 1.094 125 A CA -0.579 51.463 52.037 0.008 0.000 0.729 125 A CB 0.425 19.427 19.000 0.003 0.000 1.194 125 A HN 0.811 nan 8.150 nan 0.000 0.442 126 D N 1.134 121.530 120.400 -0.007 0.000 3.927 126 D HA -0.209 4.430 4.640 -0.003 0.000 0.142 126 D C 0.307 176.604 176.300 -0.005 0.000 0.830 126 D CA 2.111 56.105 54.000 -0.009 0.000 1.091 126 D CB -0.434 40.360 40.800 -0.011 0.000 0.495 126 D HN 0.643 nan 8.370 nan 0.000 0.489 127 D N 0.246 120.644 120.400 -0.004 0.000 2.354 127 D HA 0.114 4.752 4.640 -0.003 0.000 0.209 127 D C 0.243 176.545 176.300 0.005 0.000 1.015 127 D CA 0.227 54.227 54.000 -0.001 0.000 0.867 127 D CB 0.605 41.404 40.800 -0.002 0.000 0.933 127 D HN -0.008 nan 8.370 nan 0.000 0.520 128 V N 1.781 121.699 119.914 0.006 0.000 2.465 128 V HA 0.212 4.331 4.120 -0.003 0.000 0.279 128 V C 0.253 176.362 176.094 0.025 0.000 1.045 128 V CA -0.460 61.847 62.300 0.012 0.000 0.938 128 V CB 2.049 33.875 31.823 0.005 0.000 0.986 128 V HN -0.220 nan 8.190 nan 0.000 0.467 129 V N 4.483 124.416 119.914 0.032 0.000 2.487 129 V HA 0.381 4.500 4.120 -0.003 0.000 0.298 129 V C -0.171 175.959 176.094 0.060 0.000 1.028 129 V CA -0.583 61.745 62.300 0.046 0.000 0.860 129 V CB 1.774 33.621 31.823 0.039 0.000 0.991 129 V HN 1.012 nan 8.190 nan 0.000 0.427 130 C N 4.480 123.831 119.300 0.086 0.000 2.329 130 C HA 0.805 5.264 4.460 -0.003 0.000 0.329 130 C C 0.427 175.465 174.990 0.081 0.000 1.275 130 C CA 0.089 59.171 59.018 0.107 0.000 1.726 130 C CB 0.440 28.294 27.740 0.190 0.000 2.291 130 C HN 0.962 nan 8.230 nan 0.000 0.514 131 T N 5.939 120.525 114.554 0.052 0.000 2.812 131 T HA 0.482 4.830 4.350 -0.003 0.000 0.282 131 T C -0.921 173.768 174.700 -0.018 0.000 0.990 131 T CA -0.475 61.642 62.100 0.029 0.000 0.960 131 T CB 1.004 69.885 68.868 0.022 0.000 0.948 131 T HN 0.740 nan 8.240 nan 0.000 0.438 132 K N 1.993 122.373 120.400 -0.032 0.000 2.378 132 K HA 0.754 5.073 4.320 -0.003 0.000 0.252 132 K C -1.269 175.208 176.600 -0.205 0.000 0.931 132 K CA -0.908 55.272 56.287 -0.179 0.000 0.794 132 K CB 2.612 34.980 32.500 -0.220 0.000 1.181 132 K HN 0.281 nan 8.250 nan 0.000 0.425 133 V N 3.300 122.981 119.914 -0.388 0.000 2.604 133 V HA 0.575 4.693 4.120 -0.003 0.000 0.305 133 V C -1.041 174.791 176.094 -0.437 0.000 1.043 133 V CA -0.839 61.330 62.300 -0.218 0.000 0.888 133 V CB 0.984 32.755 31.823 -0.088 0.000 0.995 133 V HN 0.572 nan 8.190 nan 0.000 0.429 134 F N 2.463 122.436 119.950 0.038 0.000 2.603 134 F HA 0.829 5.355 4.527 -0.003 0.000 0.317 134 F C -0.104 175.895 175.800 0.332 0.000 1.066 134 F CA -1.047 57.051 58.000 0.163 0.000 0.941 134 F CB 2.110 41.217 39.000 0.178 0.000 1.291 134 F HN 0.338 nan 8.300 nan 0.000 0.472 135 V N 1.724 121.989 119.914 0.585 0.000 2.962 135 V HA 0.574 4.692 4.120 -0.003 0.000 0.313 135 V C -0.610 175.647 176.094 0.272 0.000 1.099 135 V CA -1.017 61.558 62.300 0.458 0.000 0.971 135 V CB 2.297 34.246 31.823 0.209 0.000 1.028 135 V HN 0.722 nan 8.190 nan 0.000 0.430 136 R N 3.012 123.391 120.500 -0.201 0.000 2.590 136 R HA 0.243 4.581 4.340 -0.003 0.000 0.274 136 R C 0.230 176.433 176.300 -0.163 0.000 1.061 136 R CA -0.140 55.677 56.100 -0.471 0.000 1.081 136 R CB 0.506 30.396 30.300 -0.683 0.000 0.984 136 R HN 0.726 nan 8.270 nan 0.000 0.448 137 E N 0.000 120.123 120.200 -0.129 0.000 2.725 137 E HA 0.000 4.348 4.350 -0.003 0.000 0.291 137 E CA 0.000 56.369 56.400 -0.051 0.000 0.976 137 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 137 E HN 0.000 nan 8.360 nan 0.000 0.440