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 3lwz_1_D DATA FIRST_RESID 3 DATA SEQUENCE DKFHILLLNG PNLNLLGTRE PEKYGYTTLA EIVSQLEIQA QGMDVALSHL DATA SEQUENCE QSNAEHALID SIHQARGNTD FILINPAAFT HTSVALRDAL LGVQIPFIEI DATA SEQUENCE HLSNVHAREP FRHHSYLSDI AVGVICGLGA DGYNFALQAA VNRLSKS 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.186 176.300 -0.190 0.000 2.045 3 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 3 D CB 0.000 40.770 40.800 -0.050 0.000 0.688 4 K N 0.581 120.888 120.400 -0.155 0.000 2.168 4 K HA 0.486 4.808 4.320 0.003 0.000 0.258 4 K C -0.108 176.415 176.600 -0.127 0.000 1.010 4 K CA -0.360 55.793 56.287 -0.223 0.000 0.929 4 K CB 0.747 33.194 32.500 -0.088 0.000 0.998 4 K HN -0.031 nan 8.250 nan 0.000 0.479 5 F N 0.978 120.973 119.950 0.075 0.000 2.450 5 F HA 0.096 4.623 4.527 -0.000 0.000 0.339 5 F C 0.887 176.780 175.800 0.156 0.000 1.146 5 F CA -0.073 57.987 58.000 0.100 0.000 1.267 5 F CB 0.329 39.372 39.000 0.071 0.000 1.178 5 F HN 0.545 nan 8.300 nan 0.000 0.585 6 H N 3.685 122.921 119.070 0.277 0.000 2.547 6 H HA 0.542 5.099 4.556 0.003 0.000 0.342 6 H C -1.299 174.135 175.328 0.177 0.000 1.048 6 H CA -0.637 55.517 56.048 0.176 0.000 1.204 6 H CB 1.060 30.897 29.762 0.126 0.000 1.493 6 H HN 0.523 nan 8.280 nan 0.000 0.511 7 I N 5.765 126.190 120.570 -0.241 0.000 2.474 7 I HA 0.127 4.299 4.170 0.003 0.000 0.294 7 I C -0.843 175.087 176.117 -0.313 0.000 1.005 7 I CA -1.062 60.132 61.300 -0.177 0.000 1.113 7 I CB 2.192 40.196 38.000 0.007 0.000 1.289 7 I HN 0.364 nan 8.210 nan 0.000 0.436 8 L N 7.394 128.503 121.223 -0.189 0.000 2.287 8 L HA 0.512 4.854 4.340 0.003 0.000 0.287 8 L C -1.127 175.760 176.870 0.029 0.000 1.022 8 L CA -0.442 54.343 54.840 -0.092 0.000 0.814 8 L CB 1.423 43.444 42.059 -0.064 0.000 1.217 8 L HN 0.477 nan 8.230 nan 0.000 0.420 9 L N 6.397 127.664 121.223 0.073 0.000 2.265 9 L HA 0.572 4.914 4.340 0.003 0.000 0.289 9 L C -1.333 175.602 176.870 0.108 0.000 1.033 9 L CA 0.025 54.934 54.840 0.115 0.000 0.814 9 L CB 0.869 43.009 42.059 0.134 0.000 1.203 9 L HN 0.592 nan 8.230 nan 0.000 0.423 10 L N 5.516 126.792 121.223 0.088 0.000 2.322 10 L HA 0.572 4.914 4.340 0.003 0.000 0.281 10 L C -0.460 176.454 176.870 0.073 0.000 1.014 10 L CA -0.576 54.300 54.840 0.060 0.000 0.815 10 L CB 1.617 43.684 42.059 0.013 0.000 1.247 10 L HN 0.602 nan 8.230 nan 0.000 0.421 11 N N 1.631 120.369 118.700 0.063 0.000 2.354 11 N HA 0.411 5.153 4.740 0.003 0.000 0.287 11 N C -0.060 175.456 175.510 0.009 0.000 1.016 11 N CA -0.215 52.866 53.050 0.052 0.000 0.871 11 N CB 2.650 41.173 38.487 0.059 0.000 1.299 11 N HN 0.771 nan 8.380 nan 0.000 0.482 12 G N 1.661 110.447 108.800 -0.024 0.000 2.494 12 G HA2 0.329 4.291 3.960 0.003 0.000 0.270 12 G HA3 0.329 4.291 3.960 0.003 0.000 0.270 12 G C -2.474 172.321 174.900 -0.175 0.000 1.423 12 G CA -0.744 44.300 45.100 -0.093 0.000 1.055 12 G HN 0.294 nan 8.290 nan 0.000 0.536 13 P HA 0.071 nan 4.420 nan 0.000 0.271 13 P C -0.282 176.907 177.300 -0.184 0.000 1.218 13 P CA 0.107 63.018 63.100 -0.316 0.000 0.780 13 P CB 0.885 32.248 31.700 -0.562 0.000 0.901 14 N N 0.028 118.660 118.700 -0.114 0.000 2.955 14 N HA -0.165 4.577 4.740 0.003 0.000 0.230 14 N C 1.061 176.538 175.510 -0.055 0.000 0.891 14 N CA 0.901 53.907 53.050 -0.074 0.000 1.002 14 N CB -1.733 36.713 38.487 -0.068 0.000 1.063 14 N HN 0.426 nan 8.380 nan 0.000 0.601 15 L N 1.754 122.947 121.223 -0.050 0.000 2.362 15 L HA -0.064 4.278 4.340 0.003 0.000 0.219 15 L C 2.143 178.996 176.870 -0.029 0.000 1.134 15 L CA 1.180 56.005 54.840 -0.025 0.000 0.807 15 L CB -0.422 41.634 42.059 -0.005 0.000 0.927 15 L HN 0.349 nan 8.230 nan 0.000 0.447 16 N N 0.930 119.610 118.700 -0.033 0.000 2.364 16 N HA -0.191 4.551 4.740 0.003 0.000 0.183 16 N C 1.557 177.047 175.510 -0.034 0.000 1.022 16 N CA 1.161 54.193 53.050 -0.030 0.000 0.883 16 N CB -0.392 38.080 38.487 -0.024 0.000 0.965 16 N HN 0.415 nan 8.380 nan 0.000 0.438 17 L N 0.057 121.256 121.223 -0.041 0.000 2.552 17 L HA 0.141 4.483 4.340 0.003 0.000 0.227 17 L C 0.687 177.523 176.870 -0.056 0.000 1.146 17 L CA -0.384 54.426 54.840 -0.051 0.000 0.858 17 L CB -0.371 41.650 42.059 -0.064 0.000 0.969 17 L HN 0.088 nan 8.230 nan 0.000 0.451 18 L N 1.119 122.316 121.223 -0.043 0.000 2.540 18 L HA 0.170 4.512 4.340 0.003 0.000 0.276 18 L C 1.225 178.074 176.870 -0.034 0.000 1.212 18 L CA 1.389 56.209 54.840 -0.034 0.000 0.893 18 L CB 0.420 42.468 42.059 -0.017 0.000 1.138 18 L HN 0.312 nan 8.230 nan 0.000 0.491 19 G N 1.783 110.560 108.800 -0.038 0.000 2.176 19 G HA2 -0.352 3.610 3.960 0.003 0.000 0.253 19 G HA3 -0.352 3.610 3.960 0.003 0.000 0.253 19 G C 0.761 175.610 174.900 -0.086 0.000 0.979 19 G CA 0.951 46.025 45.100 -0.044 0.000 0.641 19 G HN 1.026 nan 8.290 nan 0.000 0.530 20 T N -2.560 111.941 114.554 -0.087 0.000 3.015 20 T HA 0.342 4.694 4.350 0.003 0.000 0.250 20 T C 1.062 175.694 174.700 -0.114 0.000 1.057 20 T CA 0.857 62.903 62.100 -0.089 0.000 1.066 20 T CB 0.313 69.143 68.868 -0.064 0.000 0.959 20 T HN 0.519 nan 8.240 nan 0.000 0.488 21 R N 1.982 122.390 120.500 -0.154 0.000 2.210 21 R HA 0.226 4.568 4.340 0.003 0.000 0.338 21 R C -0.673 175.550 176.300 -0.128 0.000 1.062 21 R CA -0.077 55.904 56.100 -0.198 0.000 0.902 21 R CB -0.419 29.664 30.300 -0.361 0.000 1.050 21 R HN 0.374 nan 8.270 nan 0.000 0.461 22 E N 4.096 124.269 120.200 -0.045 0.000 2.246 22 E HA -0.187 4.165 4.350 0.003 0.000 0.173 22 E C -1.733 174.875 176.600 0.012 0.000 1.532 22 E CA -0.048 56.380 56.400 0.045 0.000 0.672 22 E CB -0.173 29.656 29.700 0.215 0.000 1.078 22 E HN 0.654 nan 8.360 nan 0.000 0.338 23 P HA -0.218 nan 4.420 nan 0.000 0.216 23 P C 1.070 178.123 177.300 -0.412 0.000 1.150 23 P CA 1.205 63.981 63.100 -0.540 0.000 0.843 23 P CB 0.213 31.161 31.700 -1.254 0.000 0.787 24 E N -0.131 119.949 120.200 -0.200 0.000 2.265 24 E HA -0.171 4.181 4.350 0.003 0.000 0.196 24 E C 1.989 178.598 176.600 0.016 0.000 0.996 24 E CA 1.010 57.434 56.400 0.039 0.000 0.832 24 E CB -0.101 29.644 29.700 0.075 0.000 0.756 24 E HN 0.407 nan 8.360 nan 0.000 0.491 25 K N -0.616 119.774 120.400 -0.017 0.000 2.172 25 K HA -0.008 4.314 4.320 0.003 0.000 0.203 25 K C 1.612 178.108 176.600 -0.174 0.000 1.040 25 K CA 0.343 56.569 56.287 -0.102 0.000 0.974 25 K CB 0.080 32.501 32.500 -0.133 0.000 0.857 25 K HN -0.013 nan 8.250 nan 0.000 0.464 26 Y N 0.215 120.483 120.300 -0.054 0.000 2.517 26 Y HA 0.259 4.811 4.550 0.003 0.000 0.281 26 Y C 0.719 176.599 175.900 -0.033 0.000 1.125 26 Y CA 0.506 58.582 58.100 -0.040 0.000 1.283 26 Y CB 1.177 39.609 38.460 -0.048 0.000 1.042 26 Y HN 0.341 nan 8.280 nan 0.000 0.547 27 G N -1.215 107.628 108.800 0.072 0.000 2.539 27 G HA2 -0.214 3.748 3.960 0.003 0.000 0.686 27 G HA3 -0.214 3.748 3.960 0.003 0.000 0.686 27 G C -0.653 174.244 174.900 -0.005 0.000 1.258 27 G CA -0.779 44.372 45.100 0.085 0.000 0.846 27 G HN 0.142 nan 8.290 nan 0.000 0.647 28 Y N 0.275 120.596 120.300 0.035 0.000 2.497 28 Y HA 0.228 4.780 4.550 0.003 0.000 0.265 28 Y C 2.331 178.234 175.900 0.005 0.000 1.111 28 Y CA 0.885 58.997 58.100 0.020 0.000 1.288 28 Y CB 0.544 39.010 38.460 0.011 0.000 1.082 28 Y HN 0.574 nan 8.280 nan 0.000 0.536 29 T N 1.906 116.546 114.554 0.143 0.000 2.871 29 T HA 0.080 4.432 4.350 0.003 0.000 0.296 29 T C 0.585 175.301 174.700 0.028 0.000 0.998 29 T CA 0.331 62.470 62.100 0.066 0.000 1.162 29 T CB 0.313 69.204 68.868 0.038 0.000 0.947 29 T HN 0.281 nan 8.240 nan 0.000 0.536 30 T N 1.242 115.799 114.554 0.004 0.000 2.944 30 T HA 0.433 4.784 4.350 0.003 0.000 0.284 30 T C 1.268 175.932 174.700 -0.060 0.000 1.010 30 T CA -1.091 60.997 62.100 -0.021 0.000 1.025 30 T CB 0.982 69.841 68.868 -0.015 0.000 1.079 30 T HN 0.236 nan 8.240 nan 0.000 0.516 31 L N 1.571 122.753 121.223 -0.069 0.000 2.046 31 L HA 0.143 4.485 4.340 0.003 0.000 0.208 31 L C 2.779 179.563 176.870 -0.143 0.000 1.077 31 L CA 2.337 57.109 54.840 -0.114 0.000 0.747 31 L CB -1.437 40.570 42.059 -0.086 0.000 0.896 31 L HN 0.951 nan 8.230 nan 0.000 0.432 32 A N -0.945 121.814 122.820 -0.102 0.000 1.933 32 A HA -0.233 4.088 4.320 0.003 0.000 0.218 32 A C 2.160 179.669 177.584 -0.124 0.000 1.175 32 A CA 1.834 53.805 52.037 -0.110 0.000 0.628 32 A CB -0.575 18.388 19.000 -0.062 0.000 0.814 32 A HN 0.603 nan 8.150 nan 0.000 0.444 33 E N -0.301 119.840 120.200 -0.098 0.000 2.051 33 E HA -0.155 4.197 4.350 0.003 0.000 0.192 33 E C 1.909 178.429 176.600 -0.133 0.000 0.991 33 E CA 1.267 57.612 56.400 -0.092 0.000 0.799 33 E CB -0.308 29.358 29.700 -0.057 0.000 0.748 33 E HN 0.705 nan 8.360 nan 0.000 0.449 34 I N 0.727 121.191 120.570 -0.178 0.000 2.163 34 I HA -0.272 3.900 4.170 0.003 0.000 0.243 34 I C 2.395 178.334 176.117 -0.297 0.000 1.085 34 I CA 0.913 62.057 61.300 -0.261 0.000 1.347 34 I CB -0.281 37.480 38.000 -0.399 0.000 1.044 34 I HN 0.001 nan 8.210 nan 0.000 0.408 35 V N 0.923 120.646 119.914 -0.318 0.000 2.343 35 V HA -0.265 3.857 4.120 0.003 0.000 0.247 35 V C 2.659 178.594 176.094 -0.265 0.000 1.051 35 V CA 2.247 64.339 62.300 -0.348 0.000 1.036 35 V CB -0.770 30.763 31.823 -0.483 0.000 0.654 35 V HN 0.611 nan 8.190 nan 0.000 0.451 36 S N -0.219 115.358 115.700 -0.205 0.000 2.383 36 S HA -0.270 4.202 4.470 0.003 0.000 0.227 36 S C 1.889 176.431 174.600 -0.098 0.000 1.026 36 S CA 1.470 59.590 58.200 -0.132 0.000 0.981 36 S CB -0.442 62.701 63.200 -0.095 0.000 0.818 36 S HN 0.685 nan 8.310 nan 0.000 0.472 37 Q N 0.986 120.722 119.800 -0.107 0.000 2.079 37 Q HA 0.099 4.441 4.340 0.003 0.000 0.200 37 Q C 2.307 178.262 176.000 -0.076 0.000 0.974 37 Q CA 1.511 57.265 55.803 -0.083 0.000 0.840 37 Q CB -0.495 28.190 28.738 -0.088 0.000 0.898 37 Q HN 0.520 nan 8.270 nan 0.000 0.430 38 L N 0.664 121.826 121.223 -0.103 0.000 2.083 38 L HA -0.221 4.121 4.340 0.003 0.000 0.209 38 L C 2.203 179.051 176.870 -0.036 0.000 1.083 38 L CA 1.248 56.046 54.840 -0.070 0.000 0.752 38 L CB -0.379 41.626 42.059 -0.090 0.000 0.899 38 L HN 0.289 nan 8.230 nan 0.000 0.433 39 E N 0.001 120.173 120.200 -0.046 0.000 2.085 39 E HA -0.239 4.113 4.350 0.003 0.000 0.194 39 E C 2.231 178.833 176.600 0.004 0.000 0.994 39 E CA 1.106 57.503 56.400 -0.006 0.000 0.801 39 E CB 0.017 29.712 29.700 -0.008 0.000 0.743 39 E HN 0.322 nan 8.360 nan 0.000 0.453 40 I N 1.356 121.919 120.570 -0.012 0.000 2.099 40 I HA -0.321 3.851 4.170 0.003 0.000 0.239 40 I C 2.655 178.772 176.117 0.001 0.000 1.066 40 I CA 1.550 62.847 61.300 -0.006 0.000 1.324 40 I CB -1.378 36.613 38.000 -0.016 0.000 1.037 40 I HN 0.234 nan 8.210 nan 0.000 0.401 41 Q N 0.643 120.440 119.800 -0.005 0.000 2.077 41 Q HA -0.246 4.096 4.340 0.003 0.000 0.206 41 Q C 2.266 178.277 176.000 0.018 0.000 0.989 41 Q CA 2.605 58.410 55.803 0.003 0.000 0.853 41 Q CB -0.078 28.657 28.738 -0.005 0.000 0.907 41 Q HN 0.505 nan 8.270 nan 0.000 0.418 42 A N 0.484 123.318 122.820 0.023 0.000 1.908 42 A HA -0.268 4.054 4.320 0.003 0.000 0.218 42 A C 1.945 179.556 177.584 0.047 0.000 1.181 42 A CA 1.780 53.842 52.037 0.043 0.000 0.627 42 A CB -0.639 18.394 19.000 0.055 0.000 0.818 42 A HN 0.585 nan 8.150 nan 0.000 0.445 43 Q N -0.906 118.916 119.800 0.037 0.000 2.096 43 Q HA -0.129 4.213 4.340 0.003 0.000 0.204 43 Q C 2.175 178.192 176.000 0.027 0.000 0.982 43 Q CA 1.255 57.077 55.803 0.033 0.000 0.850 43 Q CB -0.487 28.266 28.738 0.024 0.000 0.901 43 Q HN 0.695 nan 8.270 nan 0.000 0.422 44 G N 0.469 109.283 108.800 0.023 0.000 2.448 44 G HA2 -0.204 3.758 3.960 0.003 0.000 0.219 44 G HA3 -0.204 3.758 3.960 0.003 0.000 0.219 44 G C 1.200 176.117 174.900 0.027 0.000 1.127 44 G CA 0.527 45.639 45.100 0.021 0.000 0.766 44 G HN 0.237 nan 8.290 nan 0.000 0.552 45 M N 0.002 119.624 119.600 0.037 0.000 2.495 45 M HA 0.212 4.694 4.480 0.003 0.000 0.237 45 M C 0.721 177.056 176.300 0.059 0.000 1.131 45 M CA 0.175 55.505 55.300 0.050 0.000 1.032 45 M CB 0.380 33.016 32.600 0.059 0.000 1.513 45 M HN 0.074 nan 8.290 nan 0.000 0.488 46 D N 1.454 121.880 120.400 0.044 0.000 2.746 46 D HA -0.116 4.526 4.640 0.003 0.000 0.236 46 D C -0.817 175.513 176.300 0.050 0.000 1.129 46 D CA 0.577 54.595 54.000 0.031 0.000 0.691 46 D CB -0.634 40.169 40.800 0.006 0.000 1.077 46 D HN 0.323 nan 8.370 nan 0.000 0.432 47 V N -3.164 116.802 119.914 0.087 0.000 2.823 47 V HA 0.957 5.079 4.120 0.003 0.000 0.312 47 V C 0.270 176.443 176.094 0.132 0.000 1.072 47 V CA -0.543 61.838 62.300 0.136 0.000 0.937 47 V CB 2.052 33.995 31.823 0.201 0.000 1.013 47 V HN 0.408 nan 8.190 nan 0.000 0.430 48 A N 3.940 126.866 122.820 0.177 0.000 2.363 48 A HA 0.816 5.138 4.320 0.003 0.000 0.270 48 A C -0.696 177.053 177.584 0.275 0.000 1.121 48 A CA -0.387 51.780 52.037 0.216 0.000 0.800 48 A CB 0.800 19.941 19.000 0.235 0.000 1.052 48 A HN 1.488 nan 8.150 nan 0.000 0.493 49 L N 2.211 123.568 121.223 0.225 0.000 2.406 49 L HA 0.604 4.946 4.340 0.003 0.000 0.272 49 L C -0.275 176.726 176.870 0.218 0.000 0.980 49 L CA 0.315 55.256 54.840 0.168 0.000 0.831 49 L CB 2.044 44.173 42.059 0.116 0.000 1.253 49 L HN 0.596 nan 8.230 nan 0.000 0.406 50 S N 3.334 119.159 115.700 0.208 0.000 2.638 50 S HA 0.760 5.232 4.470 0.003 0.000 0.298 50 S C -1.238 173.456 174.600 0.156 0.000 1.111 50 S CA -0.521 57.794 58.200 0.191 0.000 1.027 50 S CB 1.136 64.502 63.200 0.277 0.000 1.064 50 S HN 0.787 nan 8.310 nan 0.000 0.525 51 H N 0.118 119.218 119.070 0.051 0.000 3.029 51 H HA 0.715 5.273 4.556 0.003 0.000 0.358 51 H C -2.056 173.282 175.328 0.016 0.000 1.129 51 H CA -0.915 55.148 56.048 0.024 0.000 1.230 51 H CB 0.961 30.727 29.762 0.006 0.000 1.827 51 H HN 0.480 nan 8.280 nan 0.000 0.530 52 L N 2.275 123.550 121.223 0.088 0.000 2.464 52 L HA 0.340 4.682 4.340 0.003 0.000 0.266 52 L C -1.172 175.738 176.870 0.067 0.000 0.965 52 L CA -0.306 54.557 54.840 0.038 0.000 0.833 52 L CB 2.165 44.220 42.059 -0.007 0.000 1.296 52 L HN 0.787 nan 8.230 nan 0.000 0.405 53 Q N 3.201 123.037 119.800 0.061 0.000 2.337 53 Q HA 0.706 5.048 4.340 0.003 0.000 0.266 53 Q C -1.743 174.261 176.000 0.006 0.000 1.023 53 Q CA -0.165 55.657 55.803 0.032 0.000 0.829 53 Q CB 2.066 30.820 28.738 0.027 0.000 1.306 53 Q HN 0.768 nan 8.270 nan 0.000 0.449 54 S N 2.806 118.503 115.700 -0.005 0.000 2.537 54 S HA 0.429 4.901 4.470 0.003 0.000 0.270 54 S C -0.323 174.269 174.600 -0.013 0.000 1.142 54 S CA -0.538 57.652 58.200 -0.016 0.000 0.870 54 S CB 0.948 64.126 63.200 -0.037 0.000 1.112 54 S HN 0.705 nan 8.310 nan 0.000 0.466 55 N N 1.501 120.194 118.700 -0.011 0.000 2.336 55 N HA 0.198 4.940 4.740 0.003 0.000 0.189 55 N C 0.060 175.640 175.510 0.116 0.000 1.113 55 N CA 0.306 53.355 53.050 -0.002 0.000 0.858 55 N CB 0.457 38.940 38.487 -0.008 0.000 0.970 55 N HN 0.596 nan 8.380 nan 0.000 0.471 56 A N 0.686 123.545 122.820 0.065 0.000 2.249 56 A HA 0.188 4.510 4.320 0.003 0.000 0.314 56 A C 1.243 178.827 177.584 0.000 0.000 1.290 56 A CA -0.570 51.469 52.037 0.003 0.000 0.893 56 A CB 0.973 19.797 19.000 -0.293 0.000 1.165 56 A HN 0.166 nan 8.150 nan 0.000 0.530 57 E N 2.160 122.380 120.200 0.033 0.000 2.070 57 E HA -0.300 4.052 4.350 0.003 0.000 0.197 57 E C 1.559 178.057 176.600 -0.170 0.000 1.004 57 E CA 2.003 58.258 56.400 -0.242 0.000 0.805 57 E CB -0.268 29.101 29.700 -0.552 0.000 0.744 57 E HN 0.986 nan 8.360 nan 0.000 0.451 58 H N -0.726 118.288 119.070 -0.093 0.000 2.421 58 H HA -0.015 4.543 4.556 0.003 0.000 0.298 58 H C 1.801 177.079 175.328 -0.083 0.000 1.087 58 H CA 1.254 57.245 56.048 -0.094 0.000 1.330 58 H CB -0.274 29.450 29.762 -0.063 0.000 1.388 58 H HN 0.238 nan 8.280 nan 0.000 0.526 59 A N 1.989 124.469 122.820 -0.566 0.000 1.930 59 A HA 0.012 4.334 4.320 0.003 0.000 0.217 59 A C 2.827 180.313 177.584 -0.163 0.000 1.175 59 A CA 0.967 52.808 52.037 -0.326 0.000 0.627 59 A CB -0.718 18.075 19.000 -0.345 0.000 0.815 59 A HN 0.363 nan 8.150 nan 0.000 0.443 60 L N -0.566 120.574 121.223 -0.137 0.000 2.027 60 L HA -0.162 4.180 4.340 0.003 0.000 0.206 60 L C 2.473 179.252 176.870 -0.151 0.000 1.074 60 L CA 1.231 56.015 54.840 -0.094 0.000 0.745 60 L CB -0.586 41.457 42.059 -0.027 0.000 0.898 60 L HN 0.347 nan 8.230 nan 0.000 0.433 61 I N -0.052 120.397 120.570 -0.202 0.000 2.163 61 I HA -0.305 3.867 4.170 0.003 0.000 0.243 61 I C 2.155 177.967 176.117 -0.508 0.000 1.085 61 I CA 1.272 62.367 61.300 -0.342 0.000 1.347 61 I CB -0.417 37.393 38.000 -0.316 0.000 1.044 61 I HN 0.281 nan 8.210 nan 0.000 0.408 62 D N 0.120 120.340 120.400 -0.300 0.000 2.117 62 D HA -0.182 4.460 4.640 0.003 0.000 0.197 62 D C 2.297 178.540 176.300 -0.095 0.000 0.987 62 D CA 1.457 55.351 54.000 -0.177 0.000 0.829 62 D CB -0.236 40.547 40.800 -0.029 0.000 0.961 62 D HN 0.161 nan 8.370 nan 0.000 0.460 63 S N -0.226 115.421 115.700 -0.088 0.000 2.368 63 S HA -0.104 4.368 4.470 0.003 0.000 0.225 63 S C 2.119 176.706 174.600 -0.022 0.000 1.030 63 S CA 0.639 58.816 58.200 -0.038 0.000 0.999 63 S CB -0.221 62.956 63.200 -0.039 0.000 0.844 63 S HN 0.176 nan 8.310 nan 0.000 0.459 64 I N 0.672 121.200 120.570 -0.069 0.000 2.252 64 I HA -0.179 3.993 4.170 0.003 0.000 0.245 64 I C 2.273 178.441 176.117 0.086 0.000 1.102 64 I CA 1.596 62.880 61.300 -0.026 0.000 1.385 64 I CB -0.537 37.416 38.000 -0.079 0.000 1.064 64 I HN 0.451 nan 8.210 nan 0.000 0.414 65 H N 0.193 119.255 119.070 -0.014 0.000 2.352 65 H HA -0.192 4.366 4.556 0.003 0.000 0.299 65 H C 2.086 177.418 175.328 0.007 0.000 1.097 65 H CA 1.009 57.054 56.048 -0.005 0.000 1.311 65 H CB -0.015 29.744 29.762 -0.004 0.000 1.377 65 H HN 0.424 nan 8.280 nan 0.000 0.504 66 Q N 0.150 120.033 119.800 0.139 0.000 2.369 66 Q HA -0.005 4.337 4.340 0.003 0.000 0.206 66 Q C 2.300 178.350 176.000 0.083 0.000 0.963 66 Q CA 0.591 56.447 55.803 0.088 0.000 0.894 66 Q CB 0.256 29.031 28.738 0.063 0.000 0.965 66 Q HN 0.444 nan 8.270 nan 0.000 0.475 67 A N 0.880 123.753 122.820 0.087 0.000 2.119 67 A HA -0.042 4.280 4.320 0.003 0.000 0.216 67 A C 0.661 178.300 177.584 0.092 0.000 1.152 67 A CA 0.038 52.135 52.037 0.099 0.000 0.708 67 A CB -0.063 18.981 19.000 0.074 0.000 0.805 67 A HN 0.153 nan 8.150 nan 0.000 0.460 68 R N -0.625 119.919 120.500 0.074 0.000 2.504 68 R HA 0.227 4.569 4.340 0.003 0.000 0.291 68 R C 1.345 177.679 176.300 0.057 0.000 0.974 68 R CA 0.837 56.971 56.100 0.056 0.000 1.077 68 R CB -0.171 30.151 30.300 0.037 0.000 0.926 68 R HN 0.689 nan 8.270 nan 0.000 0.407 69 G N 2.693 111.529 108.800 0.059 0.000 2.184 69 G HA2 -0.377 3.585 3.960 0.003 0.000 0.264 69 G HA3 -0.377 3.585 3.960 0.003 0.000 0.264 69 G C 0.325 175.270 174.900 0.075 0.000 0.975 69 G CA 0.768 45.903 45.100 0.058 0.000 0.642 69 G HN 0.804 nan 8.290 nan 0.000 0.536 70 N N -1.644 117.120 118.700 0.105 0.000 2.118 70 N HA 0.298 5.039 4.740 0.003 0.000 0.226 70 N C 0.096 175.779 175.510 0.287 0.000 1.305 70 N CA 0.706 53.836 53.050 0.135 0.000 0.890 70 N CB 0.802 39.334 38.487 0.075 0.000 1.118 70 N HN 0.194 nan 8.380 nan 0.000 0.511 71 T N 0.002 114.705 114.554 0.247 0.000 2.841 71 T HA 0.277 4.628 4.350 0.003 0.000 0.285 71 T C -0.478 174.310 174.700 0.146 0.000 0.991 71 T CA -0.643 61.596 62.100 0.231 0.000 0.966 71 T CB 2.010 70.955 68.868 0.128 0.000 0.962 71 T HN 0.017 nan 8.240 nan 0.000 0.438 72 D N 1.191 121.689 120.400 0.162 0.000 2.305 72 D HA 0.165 4.806 4.640 0.003 0.000 0.206 72 D C -0.075 176.330 176.300 0.176 0.000 0.974 72 D CA 0.819 54.916 54.000 0.160 0.000 0.871 72 D CB 0.581 41.497 40.800 0.193 0.000 0.947 72 D HN 0.345 nan 8.370 nan 0.000 0.516 73 F N 0.029 119.966 119.950 -0.021 0.000 2.688 73 F HA 0.361 4.891 4.527 0.006 0.000 0.308 73 F C -1.671 174.123 175.800 -0.009 0.000 1.117 73 F CA -0.842 57.148 58.000 -0.017 0.000 0.976 73 F CB 1.658 40.626 39.000 -0.054 0.000 1.291 73 F HN -0.380 nan 8.300 nan 0.000 0.439 74 I N 5.241 125.847 120.570 0.060 0.000 2.433 74 I HA 0.441 4.613 4.170 0.003 0.000 0.292 74 I C -1.195 175.085 176.117 0.272 0.000 1.001 74 I CA -0.712 60.661 61.300 0.122 0.000 1.119 74 I CB 1.821 39.832 38.000 0.019 0.000 1.289 74 I HN 0.313 nan 8.210 nan 0.000 0.438 75 L N 7.402 128.760 121.223 0.225 0.000 2.287 75 L HA 0.615 4.957 4.340 0.003 0.000 0.287 75 L C -0.616 176.332 176.870 0.130 0.000 1.022 75 L CA -0.449 54.516 54.840 0.208 0.000 0.814 75 L CB 1.848 44.015 42.059 0.179 0.000 1.217 75 L HN 0.515 nan 8.230 nan 0.000 0.420 76 I N 3.601 124.232 120.570 0.101 0.000 2.499 76 I HA 0.340 4.512 4.170 0.003 0.000 0.288 76 I C -0.943 175.137 176.117 -0.062 0.000 1.048 76 I CA -0.409 60.906 61.300 0.025 0.000 1.062 76 I CB 1.864 39.842 38.000 -0.036 0.000 1.238 76 I HN 0.549 nan 8.210 nan 0.000 0.426 77 N N 9.733 128.387 118.700 -0.076 0.000 2.589 77 N HA 0.379 5.121 4.740 0.003 0.000 0.232 77 N C -2.078 173.351 175.510 -0.135 0.000 1.015 77 N CA -2.459 50.469 53.050 -0.203 0.000 0.931 77 N CB 1.292 39.703 38.487 -0.127 0.000 1.150 77 N HN 0.372 nan 8.380 nan 0.000 0.512 78 P HA 0.061 nan 4.420 nan 0.000 0.241 78 P C 0.601 177.881 177.300 -0.033 0.000 1.191 78 P CA 0.484 63.565 63.100 -0.032 0.000 0.771 78 P CB 0.212 31.923 31.700 0.018 0.000 0.929 79 A N 1.267 124.061 122.820 -0.043 0.000 5.481 79 A HA -0.306 4.016 4.320 0.003 0.000 0.318 79 A C 1.991 179.605 177.584 0.049 0.000 1.837 79 A CA 2.088 54.143 52.037 0.030 0.000 0.717 79 A CB -2.256 16.703 19.000 -0.068 0.000 1.349 79 A HN 0.319 nan 8.150 nan 0.000 0.388 80 A N -2.722 120.092 122.820 -0.009 0.000 2.070 80 A HA 0.226 4.548 4.320 0.003 0.000 0.220 80 A C 1.664 179.366 177.584 0.196 0.000 1.159 80 A CA 2.325 54.447 52.037 0.141 0.000 0.656 80 A CB -0.711 18.356 19.000 0.112 0.000 0.800 80 A HN 1.077 nan 8.150 nan 0.000 0.453 81 F N -0.062 119.924 119.950 0.060 0.000 2.451 81 F HA -0.063 4.466 4.527 0.003 0.000 0.299 81 F C 2.599 178.418 175.800 0.032 0.000 1.101 81 F CA 1.019 59.050 58.000 0.051 0.000 1.436 81 F CB -1.535 37.476 39.000 0.018 0.000 1.074 81 F HN 0.223 nan 8.300 nan 0.000 0.553 82 T N -1.191 113.415 114.554 0.087 0.000 2.881 82 T HA -0.175 4.177 4.350 0.003 0.000 0.270 82 T C 1.806 176.500 174.700 -0.010 0.000 1.068 82 T CA 1.468 63.559 62.100 -0.014 0.000 1.131 82 T CB -0.248 68.576 68.868 -0.074 0.000 0.871 82 T HN 0.311 nan 8.240 nan 0.000 0.479 83 H N -0.228 119.028 119.070 0.310 0.000 2.551 83 H HA 0.207 4.765 4.556 0.003 0.000 0.266 83 H C 2.334 177.938 175.328 0.461 0.000 0.964 83 H CA 1.520 57.773 56.048 0.342 0.000 1.180 83 H CB 0.050 30.018 29.762 0.342 0.000 1.408 83 H HN 0.576 nan 8.280 nan 0.000 0.563 84 T N -3.721 111.152 114.554 0.532 0.000 2.966 84 T HA 0.108 4.460 4.350 0.003 0.000 0.254 84 T C 0.984 175.844 174.700 0.266 0.000 0.961 84 T CA -0.180 62.186 62.100 0.443 0.000 0.915 84 T CB 0.004 69.063 68.868 0.317 0.000 1.186 84 T HN 0.025 nan 8.240 nan 0.000 0.505 85 S N 1.695 117.511 115.700 0.194 0.000 2.464 85 S HA 0.444 4.916 4.470 0.003 0.000 0.313 85 S C 1.167 175.662 174.600 -0.174 0.000 1.078 85 S CA -0.585 57.572 58.200 -0.071 0.000 1.096 85 S CB 0.228 63.318 63.200 -0.184 0.000 1.032 85 S HN 0.269 nan 8.310 nan 0.000 0.498 86 V N 5.150 124.825 119.914 -0.398 0.000 2.515 86 V HA -0.124 3.998 4.120 0.003 0.000 0.250 86 V C 2.681 178.649 176.094 -0.209 0.000 1.058 86 V CA 2.018 64.055 62.300 -0.437 0.000 1.064 86 V CB -1.124 30.392 31.823 -0.513 0.000 0.675 86 V HN 0.879 nan 8.190 nan 0.000 0.461 87 A N 0.028 122.739 122.820 -0.182 0.000 1.933 87 A HA -0.197 4.125 4.320 0.003 0.000 0.218 87 A C 2.157 179.668 177.584 -0.121 0.000 1.175 87 A CA 2.026 53.984 52.037 -0.132 0.000 0.628 87 A CB -0.495 18.424 19.000 -0.135 0.000 0.814 87 A HN 0.455 nan 8.150 nan 0.000 0.444 88 L N -0.108 121.026 121.223 -0.148 0.000 2.056 88 L HA -0.078 4.264 4.340 0.003 0.000 0.207 88 L C 2.440 179.240 176.870 -0.118 0.000 1.078 88 L CA 2.264 57.020 54.840 -0.140 0.000 0.749 88 L CB -0.618 41.360 42.059 -0.135 0.000 0.901 88 L HN 0.494 nan 8.230 nan 0.000 0.433 89 R N -0.539 119.915 120.500 -0.077 0.000 2.083 89 R HA -0.192 4.150 4.340 0.003 0.000 0.237 89 R C 1.737 178.022 176.300 -0.026 0.000 1.137 89 R CA 2.082 58.166 56.100 -0.028 0.000 0.951 89 R CB -0.398 29.919 30.300 0.027 0.000 0.851 89 R HN 0.378 nan 8.270 nan 0.000 0.434 90 D N 0.129 120.508 120.400 -0.034 0.000 2.219 90 D HA -0.060 4.581 4.640 0.003 0.000 0.205 90 D C 1.635 177.944 176.300 0.014 0.000 0.970 90 D CA 1.188 55.182 54.000 -0.010 0.000 0.851 90 D CB -0.078 40.711 40.800 -0.020 0.000 0.943 90 D HN 0.418 nan 8.370 nan 0.000 0.488 91 A N 0.512 123.338 122.820 0.009 0.000 1.873 91 A HA -0.095 4.227 4.320 0.003 0.000 0.215 91 A C 2.311 179.912 177.584 0.027 0.000 1.186 91 A CA 0.797 52.878 52.037 0.073 0.000 0.616 91 A CB -0.735 18.252 19.000 -0.021 0.000 0.823 91 A HN 0.188 nan 8.150 nan 0.000 0.442 92 L N -0.572 120.617 121.223 -0.057 0.000 2.046 92 L HA -0.178 4.164 4.340 0.003 0.000 0.208 92 L C 2.553 179.430 176.870 0.012 0.000 1.077 92 L CA 1.108 55.900 54.840 -0.079 0.000 0.747 92 L CB -0.508 41.391 42.059 -0.267 0.000 0.896 92 L HN 0.361 nan 8.230 nan 0.000 0.432 93 L N -0.730 120.510 121.223 0.028 0.000 2.093 93 L HA -0.115 4.227 4.340 0.003 0.000 0.208 93 L C 2.654 179.538 176.870 0.024 0.000 1.085 93 L CA 1.236 56.101 54.840 0.041 0.000 0.755 93 L CB -1.100 40.983 42.059 0.040 0.000 0.904 93 L HN 0.329 nan 8.230 nan 0.000 0.435 94 G N -0.001 108.810 108.800 0.018 0.000 2.422 94 G HA2 -0.205 3.757 3.960 0.003 0.000 0.218 94 G HA3 -0.205 3.757 3.960 0.003 0.000 0.218 94 G C 1.539 176.437 174.900 -0.002 0.000 1.146 94 G CA 1.165 46.266 45.100 0.002 0.000 0.769 94 G HN 0.362 nan 8.290 nan 0.000 0.547 95 V N -3.636 116.289 119.914 0.017 0.000 3.354 95 V HA 0.193 4.315 4.120 0.003 0.000 0.258 95 V C 1.127 177.229 176.094 0.014 0.000 1.159 95 V CA 0.959 63.270 62.300 0.017 0.000 1.125 95 V CB 0.131 31.980 31.823 0.042 0.000 0.774 95 V HN 0.324 nan 8.190 nan 0.000 0.464 96 Q N 0.029 119.838 119.800 0.016 0.000 2.475 96 Q HA -0.187 4.155 4.340 0.003 0.000 0.280 96 Q C -0.141 175.859 176.000 -0.001 0.000 1.234 96 Q CA 1.017 56.827 55.803 0.013 0.000 0.873 96 Q CB -1.863 26.881 28.738 0.009 0.000 1.256 96 Q HN 0.775 nan 8.270 nan 0.000 0.475 97 I N 2.256 122.822 120.570 -0.006 0.000 2.336 97 I HA 0.256 4.428 4.170 0.003 0.000 0.292 97 I C -1.531 174.523 176.117 -0.105 0.000 0.991 97 I CA -1.978 59.293 61.300 -0.049 0.000 1.227 97 I CB 1.309 39.288 38.000 -0.034 0.000 1.366 97 I HN -0.134 nan 8.210 nan 0.000 0.466 98 P HA 0.165 nan 4.420 nan 0.000 0.272 98 P C -1.073 175.763 177.300 -0.773 0.000 1.223 98 P CA 0.134 62.948 63.100 -0.477 0.000 0.784 98 P CB 0.504 31.860 31.700 -0.574 0.000 0.923 99 F N -0.009 119.554 119.950 -0.645 0.000 2.626 99 F HA 0.724 5.253 4.527 0.004 0.000 0.311 99 F C -1.379 174.371 175.800 -0.084 0.000 1.088 99 F CA -1.513 56.232 58.000 -0.424 0.000 0.949 99 F CB 1.004 39.887 39.000 -0.195 0.000 1.322 99 F HN 0.063 nan 8.300 nan 0.000 0.461 100 I N 1.706 122.408 120.570 0.219 0.000 2.474 100 I HA 0.333 4.505 4.170 0.003 0.000 0.294 100 I C -0.717 175.522 176.117 0.202 0.000 1.005 100 I CA -0.718 60.659 61.300 0.128 0.000 1.113 100 I CB 2.027 40.146 38.000 0.198 0.000 1.289 100 I HN 0.775 nan 8.210 nan 0.000 0.436 101 E N 6.675 126.944 120.200 0.114 0.000 2.197 101 E HA 0.570 4.922 4.350 0.003 0.000 0.281 101 E C -1.372 175.198 176.600 -0.049 0.000 0.995 101 E CA -0.513 55.948 56.400 0.101 0.000 0.808 101 E CB 1.197 30.998 29.700 0.169 0.000 1.093 101 E HN 0.431 nan 8.360 nan 0.000 0.394 102 I N 4.344 124.782 120.570 -0.220 0.000 2.498 102 I HA 0.296 4.468 4.170 0.003 0.000 0.290 102 I C -0.557 175.242 176.117 -0.530 0.000 1.032 102 I CA -0.720 60.382 61.300 -0.331 0.000 1.073 102 I CB 1.626 39.306 38.000 -0.533 0.000 1.251 102 I HN 0.482 nan 8.210 nan 0.000 0.426 103 H N 6.226 125.211 119.070 -0.142 0.000 2.538 103 H HA 0.385 4.943 4.556 0.003 0.000 0.353 103 H C 0.496 175.778 175.328 -0.077 0.000 1.109 103 H CA -0.595 55.397 56.048 -0.092 0.000 1.192 103 H CB 2.825 32.552 29.762 -0.058 0.000 1.555 103 H HN 0.537 nan 8.280 nan 0.000 0.518 104 L N 1.447 122.709 121.223 0.066 0.000 2.027 104 L HA -0.111 4.231 4.340 0.003 0.000 0.206 104 L C 1.262 178.177 176.870 0.075 0.000 1.074 104 L CA 1.111 55.995 54.840 0.072 0.000 0.745 104 L CB -0.108 42.015 42.059 0.107 0.000 0.898 104 L HN 0.464 nan 8.230 nan 0.000 0.433 105 S N -1.090 114.662 115.700 0.086 0.000 2.722 105 S HA 0.215 4.687 4.470 0.003 0.000 0.292 105 S C -0.036 174.578 174.600 0.024 0.000 1.135 105 S CA -0.851 57.384 58.200 0.058 0.000 1.003 105 S CB 1.365 64.604 63.200 0.066 0.000 1.067 105 S HN 0.123 nan 8.310 nan 0.000 0.546 106 N N 1.160 119.858 118.700 -0.002 0.000 2.415 106 N HA 0.119 4.861 4.740 0.003 0.000 0.250 106 N C 0.996 176.465 175.510 -0.068 0.000 1.127 106 N CA -0.281 52.742 53.050 -0.046 0.000 0.945 106 N CB 0.274 38.744 38.487 -0.028 0.000 1.196 106 N HN 0.495 nan 8.380 nan 0.000 0.499 107 V N 3.425 123.257 119.914 -0.137 0.000 2.469 107 V HA -0.221 3.901 4.120 0.003 0.000 0.251 107 V C 1.632 177.651 176.094 -0.125 0.000 1.064 107 V CA 1.623 63.830 62.300 -0.156 0.000 1.066 107 V CB -0.869 30.789 31.823 -0.274 0.000 0.667 107 V HN 0.764 nan 8.190 nan 0.000 0.461 108 H N -0.382 118.491 119.070 -0.329 0.000 2.547 108 H HA 0.208 4.766 4.556 0.004 0.000 0.272 108 H C 1.947 177.194 175.328 -0.136 0.000 0.989 108 H CA 0.477 56.242 56.048 -0.471 0.000 1.214 108 H CB 0.237 29.802 29.762 -0.328 0.000 1.389 108 H HN 0.486 nan 8.280 nan 0.000 0.577 109 A N 0.857 123.691 122.820 0.025 0.000 2.370 109 A HA 0.147 4.469 4.320 0.003 0.000 0.238 109 A C 1.078 178.663 177.584 0.001 0.000 1.289 109 A CA -0.183 51.872 52.037 0.029 0.000 0.885 109 A CB -0.000 19.009 19.000 0.016 0.000 0.961 109 A HN 0.245 nan 8.150 nan 0.000 0.499 110 R N -0.503 119.978 120.500 -0.032 0.000 3.066 110 R HA 0.452 4.794 4.340 0.003 0.000 0.143 110 R C -0.749 175.479 176.300 -0.120 0.000 1.187 110 R CA -0.897 55.154 56.100 -0.083 0.000 0.722 110 R CB -0.089 30.133 30.300 -0.130 0.000 1.366 110 R HN 0.197 nan 8.270 nan 0.000 0.421 111 E N 1.918 121.950 120.200 -0.280 0.000 2.383 111 E HA 0.051 4.403 4.350 0.003 0.000 0.264 111 E C -1.944 174.476 176.600 -0.300 0.000 1.050 111 E CA -1.227 54.961 56.400 -0.353 0.000 0.896 111 E CB 0.387 29.672 29.700 -0.692 0.000 0.982 111 E HN 0.201 nan 8.360 nan 0.000 0.424 112 P HA -0.198 nan 4.420 nan 0.000 0.217 112 P C 0.847 178.134 177.300 -0.022 0.000 1.148 112 P CA 1.085 64.125 63.100 -0.100 0.000 0.828 112 P CB -0.055 31.579 31.700 -0.111 0.000 0.783 113 F N -0.291 119.648 119.950 -0.018 0.000 2.333 113 F HA -0.045 4.484 4.527 0.003 0.000 0.300 113 F C 1.629 177.348 175.800 -0.134 0.000 1.083 113 F CA 0.806 58.774 58.000 -0.053 0.000 1.395 113 F CB -1.396 37.561 39.000 -0.073 0.000 1.056 113 F HN -0.224 nan 8.300 nan 0.000 0.529 114 R N -0.137 120.055 120.500 -0.513 0.000 2.323 114 R HA 0.009 4.351 4.340 0.003 0.000 0.198 114 R C 1.534 177.769 176.300 -0.108 0.000 0.988 114 R CA 0.492 56.233 56.100 -0.599 0.000 1.041 114 R CB -0.686 29.260 30.300 -0.590 0.000 0.926 114 R HN 0.546 nan 8.270 nan 0.000 0.476 115 H N -1.048 117.961 119.070 -0.101 0.000 2.502 115 H HA -0.051 4.507 4.556 0.003 0.000 0.283 115 H C 0.224 175.593 175.328 0.068 0.000 1.015 115 H CA 0.622 56.623 56.048 -0.077 0.000 1.298 115 H CB 0.139 29.756 29.762 -0.242 0.000 1.411 115 H HN 0.198 nan 8.280 nan 0.000 0.556 116 H N 0.582 119.744 119.070 0.154 0.000 2.580 116 H HA 0.269 4.827 4.556 0.004 0.000 0.322 116 H C -0.574 174.842 175.328 0.146 0.000 1.082 116 H CA -0.233 55.869 56.048 0.091 0.000 1.383 116 H CB 0.921 30.696 29.762 0.022 0.000 1.450 116 H HN -0.014 nan 8.280 nan 0.000 0.505 117 S N 3.857 119.140 115.700 -0.696 0.000 2.540 117 S HA 0.205 4.677 4.470 0.003 0.000 0.275 117 S C -0.694 173.543 174.600 -0.604 0.000 1.123 117 S CA -0.700 57.238 58.200 -0.436 0.000 0.907 117 S CB 0.534 63.672 63.200 -0.103 0.000 1.081 117 S HN 0.664 nan 8.310 nan 0.000 0.476 118 Y N 3.527 123.758 120.300 -0.114 0.000 2.466 118 Y HA 0.399 4.951 4.550 0.003 0.000 0.272 118 Y C 1.180 177.103 175.900 0.039 0.000 1.169 118 Y CA 0.225 58.320 58.100 -0.008 0.000 1.285 118 Y CB 0.116 38.621 38.460 0.074 0.000 1.078 118 Y HN 0.526 nan 8.280 nan 0.000 0.523 119 L N -3.037 118.290 121.223 0.174 0.000 2.730 119 L HA 0.053 4.395 4.340 0.003 0.000 0.236 119 L C 2.099 179.120 176.870 0.251 0.000 1.061 119 L CA 0.272 55.267 54.840 0.259 0.000 0.898 119 L CB -0.264 41.948 42.059 0.254 0.000 1.270 119 L HN -0.140 nan 8.230 nan 0.000 0.500 120 S N 1.117 116.894 115.700 0.129 0.000 2.374 120 S HA -0.207 4.265 4.470 0.003 0.000 0.227 120 S C 1.547 176.161 174.600 0.023 0.000 1.037 120 S CA 1.996 60.236 58.200 0.068 0.000 1.024 120 S CB -0.419 62.804 63.200 0.039 0.000 0.861 120 S HN 0.609 nan 8.310 nan 0.000 0.456 121 D N 1.901 122.322 120.400 0.033 0.000 2.309 121 D HA -0.127 4.515 4.640 0.003 0.000 0.212 121 D C 1.557 177.863 176.300 0.011 0.000 0.968 121 D CA 0.854 54.865 54.000 0.019 0.000 0.882 121 D CB -0.443 40.374 40.800 0.029 0.000 0.918 121 D HN 0.678 nan 8.370 nan 0.000 0.503 122 I N -3.447 117.149 120.570 0.043 0.000 4.018 122 I HA 0.450 4.622 4.170 0.003 0.000 0.337 122 I C 0.897 176.892 176.117 -0.202 0.000 1.327 122 I CA -0.722 60.596 61.300 0.029 0.000 1.100 122 I CB 0.315 38.415 38.000 0.167 0.000 1.025 122 I HN -0.093 nan 8.210 nan 0.000 0.396 123 A N 1.221 123.784 122.820 -0.428 0.000 2.386 123 A HA 0.395 4.717 4.320 0.003 0.000 0.248 123 A C 1.367 178.633 177.584 -0.530 0.000 1.082 123 A CA -0.232 51.185 52.037 -1.034 0.000 0.789 123 A CB 0.765 19.353 19.000 -0.686 0.000 1.025 123 A HN 0.109 nan 8.150 nan 0.000 0.490 124 V N 1.736 121.346 119.914 -0.507 0.000 2.287 124 V HA 0.070 4.192 4.120 0.003 0.000 0.248 124 V C 1.501 177.513 176.094 -0.137 0.000 1.053 124 V CA 2.281 64.458 62.300 -0.206 0.000 1.027 124 V CB -1.185 30.607 31.823 -0.052 0.000 0.646 124 V HN 1.244 nan 8.190 nan 0.000 0.447 125 G N -2.077 106.636 108.800 -0.145 0.000 2.606 125 G HA2 0.562 4.524 3.960 0.003 0.000 0.300 125 G HA3 0.562 4.524 3.960 0.003 0.000 0.300 125 G C -2.041 172.815 174.900 -0.073 0.000 1.360 125 G CA -0.173 44.875 45.100 -0.086 0.000 0.783 125 G HN 0.016 nan 8.290 nan 0.000 0.484 126 V N 0.208 120.099 119.914 -0.039 0.000 2.808 126 V HA 0.605 4.726 4.120 0.003 0.000 0.308 126 V C -0.735 175.350 176.094 -0.014 0.000 1.099 126 V CA -0.518 61.773 62.300 -0.015 0.000 0.920 126 V CB 1.834 33.652 31.823 -0.009 0.000 1.014 126 V HN 0.677 nan 8.190 nan 0.000 0.425 127 I N 4.265 124.832 120.570 -0.004 0.000 2.447 127 I HA 0.653 4.825 4.170 0.003 0.000 0.287 127 I C -0.400 175.721 176.117 0.006 0.000 1.023 127 I CA -0.405 60.896 61.300 0.003 0.000 1.083 127 I CB 1.786 39.802 38.000 0.027 0.000 1.245 127 I HN 0.867 nan 8.210 nan 0.000 0.434 128 C N 2.372 121.671 119.300 -0.001 0.000 2.797 128 C HA 0.920 5.382 4.460 0.003 0.000 0.306 128 C C 1.057 176.048 174.990 0.003 0.000 1.207 128 C CA 0.192 59.215 59.018 0.008 0.000 1.507 128 C CB 0.928 28.636 27.740 -0.053 0.000 2.028 128 C HN 1.179 nan 8.230 nan 0.000 0.475 129 G N 1.614 110.427 108.800 0.021 0.000 2.176 129 G HA2 -0.208 3.754 3.960 0.003 0.000 0.253 129 G HA3 -0.208 3.754 3.960 0.003 0.000 0.253 129 G C 0.157 175.083 174.900 0.044 0.000 0.979 129 G CA 0.504 45.618 45.100 0.023 0.000 0.641 129 G HN 1.115 nan 8.290 nan 0.000 0.530 130 L N 0.737 121.998 121.223 0.062 0.000 2.700 130 L HA 0.464 4.805 4.340 0.003 0.000 0.234 130 L C 1.862 178.773 176.870 0.068 0.000 1.156 130 L CA 0.201 55.098 54.840 0.096 0.000 0.946 130 L CB -0.490 41.683 42.059 0.190 0.000 1.216 130 L HN 0.913 nan 8.230 nan 0.000 0.493 131 G N 0.975 109.809 108.800 0.057 0.000 2.575 131 G HA2 -0.382 3.580 3.960 0.003 0.000 0.267 131 G HA3 -0.382 3.580 3.960 0.003 0.000 0.267 131 G C 0.905 175.848 174.900 0.071 0.000 1.264 131 G CA 0.194 45.331 45.100 0.063 0.000 0.935 131 G HN 0.268 nan 8.290 nan 0.000 0.568 132 A N -1.346 121.522 122.820 0.080 0.000 1.978 132 A HA -0.010 4.312 4.320 0.003 0.000 0.220 132 A C 2.032 179.634 177.584 0.030 0.000 1.170 132 A CA 2.539 54.651 52.037 0.124 0.000 0.636 132 A CB -0.573 18.440 19.000 0.022 0.000 0.810 132 A HN 0.723 nan 8.150 nan 0.000 0.448 133 D N -0.138 120.178 120.400 -0.140 0.000 2.190 133 D HA -0.129 4.513 4.640 0.003 0.000 0.200 133 D C 2.018 177.892 176.300 -0.710 0.000 0.992 133 D CA 1.388 55.088 54.000 -0.501 0.000 0.854 133 D CB -0.669 39.829 40.800 -0.503 0.000 0.936 133 D HN 0.465 nan 8.370 nan 0.000 0.462 134 G N -0.499 108.149 108.800 -0.254 0.000 2.450 134 G HA2 -0.296 3.666 3.960 0.003 0.000 0.220 134 G HA3 -0.296 3.666 3.960 0.003 0.000 0.220 134 G C 1.377 176.188 174.900 -0.149 0.000 1.130 134 G CA 0.617 45.650 45.100 -0.113 0.000 0.760 134 G HN 0.324 nan 8.290 nan 0.000 0.557 135 Y N 0.615 120.828 120.300 -0.145 0.000 2.200 135 Y HA -0.109 4.442 4.550 0.002 0.000 0.290 135 Y C 2.828 178.655 175.900 -0.122 0.000 1.137 135 Y CA 1.235 59.275 58.100 -0.101 0.000 1.163 135 Y CB -0.277 38.126 38.460 -0.095 0.000 0.988 135 Y HN 0.210 nan 8.280 nan 0.000 0.518 136 N N 0.440 119.097 118.700 -0.072 0.000 2.084 136 N HA -0.197 4.545 4.740 0.003 0.000 0.190 136 N C 1.498 176.988 175.510 -0.035 0.000 1.030 136 N CA 1.732 54.705 53.050 -0.128 0.000 0.849 136 N CB -0.512 37.807 38.487 -0.280 0.000 1.012 136 N HN 0.180 nan 8.380 nan 0.000 0.423 137 F N 1.105 121.061 119.950 0.011 0.000 2.186 137 F HA 0.130 4.659 4.527 0.002 0.000 0.299 137 F C 2.562 178.338 175.800 -0.041 0.000 1.090 137 F CA 0.702 58.691 58.000 -0.019 0.000 1.307 137 F CB -1.334 37.651 39.000 -0.024 0.000 1.019 137 F HN 0.097 nan 8.300 nan 0.000 0.489 138 A N 0.082 122.977 122.820 0.125 0.000 1.933 138 A HA -0.133 4.189 4.320 0.003 0.000 0.218 138 A C 2.181 179.752 177.584 -0.023 0.000 1.175 138 A CA 1.490 53.550 52.037 0.039 0.000 0.628 138 A CB -1.075 17.935 19.000 0.017 0.000 0.814 138 A HN 0.335 nan 8.150 nan 0.000 0.444 139 L N -0.068 121.157 121.223 0.003 0.000 2.027 139 L HA -0.185 4.157 4.340 0.003 0.000 0.206 139 L C 2.465 179.294 176.870 -0.069 0.000 1.074 139 L CA 2.299 57.119 54.840 -0.034 0.000 0.745 139 L CB -0.829 41.236 42.059 0.010 0.000 0.898 139 L HN 0.510 nan 8.230 nan 0.000 0.433 140 Q N -0.499 119.294 119.800 -0.011 0.000 2.061 140 Q HA -0.207 4.135 4.340 0.003 0.000 0.204 140 Q C 2.269 178.224 176.000 -0.074 0.000 0.984 140 Q CA 1.733 57.529 55.803 -0.011 0.000 0.846 140 Q CB -0.474 28.299 28.738 0.059 0.000 0.902 140 Q HN 0.693 nan 8.270 nan 0.000 0.421 141 A N 1.350 124.121 122.820 -0.081 0.000 1.883 141 A HA -0.206 4.116 4.320 0.003 0.000 0.217 141 A C 2.338 179.737 177.584 -0.308 0.000 1.186 141 A CA 1.858 53.809 52.037 -0.143 0.000 0.624 141 A CB -0.908 18.034 19.000 -0.097 0.000 0.822 141 A HN 0.423 nan 8.150 nan 0.000 0.444 142 A N -0.720 121.797 122.820 -0.504 0.000 1.877 142 A HA -0.009 4.312 4.320 0.003 0.000 0.216 142 A C 2.237 179.454 177.584 -0.612 0.000 1.186 142 A CA 1.873 53.308 52.037 -1.003 0.000 0.620 142 A CB -0.982 17.320 19.000 -1.162 0.000 0.822 142 A HN 0.445 nan 8.150 nan 0.000 0.443 143 V N 0.964 120.666 119.914 -0.353 0.000 2.427 143 V HA -0.235 3.887 4.120 0.003 0.000 0.248 143 V C 2.251 178.240 176.094 -0.176 0.000 1.051 143 V CA 2.039 64.205 62.300 -0.224 0.000 1.048 143 V CB -1.043 30.746 31.823 -0.057 0.000 0.666 143 V HN 0.533 nan 8.190 nan 0.000 0.456 144 N N 0.348 118.959 118.700 -0.148 0.000 2.120 144 N HA -0.176 4.566 4.740 0.003 0.000 0.188 144 N C 1.948 177.390 175.510 -0.114 0.000 1.024 144 N CA 1.551 54.544 53.050 -0.096 0.000 0.852 144 N CB -0.471 37.970 38.487 -0.077 0.000 1.003 144 N HN 0.473 nan 8.380 nan 0.000 0.424 145 R N 0.972 121.368 120.500 -0.173 0.000 2.070 145 R HA -0.023 4.319 4.340 0.003 0.000 0.233 145 R C 2.133 178.344 176.300 -0.148 0.000 1.137 145 R CA 1.045 57.065 56.100 -0.134 0.000 0.945 145 R CB -0.417 29.804 30.300 -0.131 0.000 0.845 145 R HN 0.169 nan 8.270 nan 0.000 0.430 146 L N 0.486 121.530 121.223 -0.298 0.000 2.083 146 L HA -0.134 4.207 4.340 0.003 0.000 0.209 146 L C 2.406 179.123 176.870 -0.255 0.000 1.083 146 L CA 1.282 55.838 54.840 -0.474 0.000 0.752 146 L CB -0.236 41.100 42.059 -1.205 0.000 0.899 146 L HN 0.230 nan 8.230 nan 0.000 0.433 147 S N -0.696 114.942 115.700 -0.102 0.000 2.481 147 S HA -0.095 4.377 4.470 0.003 0.000 0.231 147 S C 1.837 176.485 174.600 0.080 0.000 0.996 147 S CA 0.851 59.125 58.200 0.123 0.000 0.942 147 S CB 0.021 63.292 63.200 0.117 0.000 0.768 147 S HN 0.387 nan 8.310 nan 0.000 0.520 148 K N 1.476 121.890 120.400 0.023 0.000 2.044 148 K HA 0.053 4.375 4.320 0.003 0.000 0.204 148 K C 1.383 178.006 176.600 0.039 0.000 1.045 148 K CA 0.865 57.167 56.287 0.025 0.000 0.951 148 K CB -0.115 32.387 32.500 0.003 0.000 0.738 148 K HN 0.389 nan 8.250 nan 0.000 0.443 149 S N 0.000 115.719 115.700 0.032 0.000 2.498 149 S HA 0.000 4.472 4.470 0.003 0.000 0.327 149 S CA 0.000 58.228 58.200 0.046 0.000 1.107 149 S CB 0.000 63.218 63.200 0.031 0.000 0.593 149 S HN 0.000 nan 8.310 nan 0.000 0.517