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 2rf4_1_A DATA FIRST_RESID 22 DATA SEQUENCE KQVTNPIDEK NGTSNCIVRV PIALYVSLAP XYLENPLQGV XKQHLNPLVX DATA SEQUENCE KYNNKVGGVV LGYEGLKILD ADPXXXXXXX XXXXXXXXXX PFGFTWCHVN DATA SEQUENCE LYVWQPQVGD VLEGYIFIQS ASHIGLLIHD AFNASIKKNN IPVDWTFVHN DATA SEQUENCE DXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXGN XSLGHWVDSN DATA SEQUENCE GEPIDGKLRF TVRNVHTTGR VVSVDGTLI 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 22 K HA 0.000 nan 4.320 nan 0.000 0.191 22 K C 0.000 176.578 176.600 -0.036 0.000 0.988 22 K CA 0.000 56.276 56.287 -0.018 0.000 0.838 22 K CB 0.000 32.492 32.500 -0.014 0.000 1.064 23 Q N 1.530 121.306 119.800 -0.040 0.000 2.263 23 Q HA 0.409 4.749 4.340 -0.000 0.000 0.262 23 Q C -1.919 174.049 176.000 -0.053 0.000 0.984 23 Q CA -0.676 55.094 55.803 -0.054 0.000 0.813 23 Q CB 2.245 30.949 28.738 -0.057 0.000 1.299 23 Q HN 0.370 nan 8.270 nan 0.000 0.428 24 V N 3.194 123.070 119.914 -0.062 0.000 2.370 24 V HA 0.316 4.436 4.120 -0.000 0.000 0.279 24 V C 0.454 176.507 176.094 -0.069 0.000 1.029 24 V CA -0.381 61.884 62.300 -0.058 0.000 0.870 24 V CB 1.404 33.191 31.823 -0.061 0.000 0.984 24 V HN 0.863 nan 8.190 nan 0.000 0.451 25 T N 4.130 118.647 114.554 -0.061 0.000 2.901 25 T HA 0.186 4.536 4.350 -0.000 0.000 0.301 25 T C 0.187 174.843 174.700 -0.073 0.000 1.012 25 T CA -0.253 61.806 62.100 -0.067 0.000 1.135 25 T CB -0.158 68.677 68.868 -0.054 0.000 0.936 25 T HN 0.782 nan 8.240 nan 0.000 0.539 26 N N 6.209 124.855 118.700 -0.090 0.000 2.408 26 N HA 0.298 5.038 4.740 -0.000 0.000 0.257 26 N C -2.459 173.007 175.510 -0.073 0.000 1.064 26 N CA -1.478 51.516 53.050 -0.093 0.000 0.952 26 N CB 0.960 39.367 38.487 -0.134 0.000 1.093 26 N HN 0.579 nan 8.380 nan 0.000 0.490 27 P HA 0.038 nan 4.420 nan 0.000 0.276 27 P C -0.485 176.790 177.300 -0.041 0.000 1.253 27 P CA -0.054 63.020 63.100 -0.043 0.000 0.766 27 P CB 0.841 32.521 31.700 -0.033 0.000 0.845 28 I N 4.579 125.124 120.570 -0.043 0.000 2.396 28 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 28 I C -0.288 175.813 176.117 -0.028 0.000 1.056 28 I CA 0.109 61.385 61.300 -0.041 0.000 1.365 28 I CB 0.291 38.263 38.000 -0.047 0.000 1.407 28 I HN 0.429 nan 8.210 nan 0.000 0.509 29 D N 4.912 125.300 120.400 -0.019 0.000 2.759 29 D HA 0.288 4.928 4.640 -0.000 0.000 0.321 29 D C -0.247 176.050 176.300 -0.005 0.000 1.267 29 D CA -0.203 53.790 54.000 -0.012 0.000 0.933 29 D CB 1.336 42.130 40.800 -0.010 0.000 1.431 29 D HN 0.805 nan 8.370 nan 0.000 0.504 30 E N -0.034 120.164 120.200 -0.003 0.000 3.365 30 E HA -0.326 4.024 4.350 -0.000 0.000 0.286 30 E C -0.360 176.241 176.600 0.002 0.000 1.466 30 E CA 1.142 57.542 56.400 0.001 0.000 1.995 30 E CB -0.879 28.825 29.700 0.006 0.000 1.981 30 E HN 0.426 nan 8.360 nan 0.000 0.495 31 K N 0.576 120.979 120.400 0.005 0.000 2.387 31 K HA 0.163 4.483 4.320 -0.000 0.000 0.198 31 K C 0.519 177.124 176.600 0.008 0.000 1.022 31 K CA 0.746 57.037 56.287 0.007 0.000 1.128 31 K CB -0.298 32.208 32.500 0.009 0.000 0.853 31 K HN 0.420 nan 8.250 nan 0.000 0.523 32 N N -0.207 118.498 118.700 0.007 0.000 2.254 32 N HA -0.005 4.735 4.740 -0.000 0.000 0.190 32 N C 0.696 176.204 175.510 -0.002 0.000 1.107 32 N CA 0.490 53.545 53.050 0.008 0.000 0.869 32 N CB 0.638 39.135 38.487 0.016 0.000 0.983 32 N HN 0.260 nan 8.380 nan 0.000 0.487 33 G N 1.605 110.400 108.800 -0.007 0.000 2.225 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.272 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.272 33 G C 0.156 175.036 174.900 -0.033 0.000 0.996 33 G CA 1.111 46.200 45.100 -0.019 0.000 0.710 33 G HN 0.281 nan 8.290 nan 0.000 0.522 34 T N 0.696 115.234 114.554 -0.027 0.000 2.875 34 T HA 0.555 4.905 4.350 -0.000 0.000 0.284 34 T C 0.550 175.229 174.700 -0.034 0.000 0.995 34 T CA 0.273 62.349 62.100 -0.039 0.000 1.060 34 T CB 1.569 70.430 68.868 -0.011 0.000 0.967 34 T HN 0.721 nan 8.240 nan 0.000 0.476 35 S N 2.919 118.584 115.700 -0.060 0.000 2.409 35 S HA 0.214 4.683 4.470 -0.000 0.000 0.308 35 S C 0.122 174.696 174.600 -0.044 0.000 1.080 35 S CA -0.999 57.165 58.200 -0.061 0.000 1.081 35 S CB -0.436 62.707 63.200 -0.095 0.000 1.009 35 S HN 0.775 nan 8.310 nan 0.000 0.502 36 N N 1.946 120.640 118.700 -0.011 0.000 2.223 36 N HA -0.087 4.653 4.740 -0.000 0.000 0.271 36 N C -0.010 175.478 175.510 -0.036 0.000 1.315 36 N CA -0.046 53.014 53.050 0.017 0.000 0.835 36 N CB 0.163 38.660 38.487 0.016 0.000 1.066 36 N HN 0.708 nan 8.380 nan 0.000 0.486 37 C N 3.810 123.098 119.300 -0.021 0.000 3.336 37 C HA 0.336 4.795 4.460 -0.000 0.000 0.291 37 C C 0.112 175.048 174.990 -0.091 0.000 1.363 37 C CA -0.584 58.322 59.018 -0.187 0.000 1.737 37 C CB -0.915 26.463 27.740 -0.603 0.000 2.274 37 C HN 0.644 nan 8.230 nan 0.000 0.663 38 I N 1.068 121.681 120.570 0.071 0.000 2.325 38 I HA 0.378 4.548 4.170 -0.000 0.000 0.291 38 I C 0.016 176.157 176.117 0.040 0.000 1.019 38 I CA 0.447 61.814 61.300 0.112 0.000 1.302 38 I CB 0.748 38.859 38.000 0.184 0.000 1.401 38 I HN -0.123 nan 8.210 nan 0.000 0.485 39 V N 7.251 127.164 119.914 -0.002 0.000 2.823 39 V HA 0.580 4.700 4.120 -0.000 0.000 0.312 39 V C -0.466 175.536 176.094 -0.153 0.000 1.072 39 V CA -0.871 61.390 62.300 -0.065 0.000 0.937 39 V CB 2.162 33.935 31.823 -0.083 0.000 1.013 39 V HN 0.807 nan 8.190 nan 0.000 0.430 40 R N 3.583 123.932 120.500 -0.251 0.000 2.265 40 R HA 0.710 5.050 4.340 -0.000 0.000 0.319 40 R C -1.550 174.574 176.300 -0.293 0.000 1.006 40 R CA -0.280 55.517 56.100 -0.505 0.000 0.880 40 R CB 1.644 31.610 30.300 -0.557 0.000 1.077 40 R HN 0.590 nan 8.270 nan 0.000 0.454 41 V N 7.061 126.816 119.914 -0.266 0.000 2.419 41 V HA 0.498 4.617 4.120 -0.000 0.000 0.287 41 V C -2.681 173.351 176.094 -0.103 0.000 1.017 41 V CA -2.516 59.700 62.300 -0.139 0.000 0.844 41 V CB 1.903 33.668 31.823 -0.096 0.000 1.011 41 V HN 0.776 nan 8.190 nan 0.000 0.429 42 P HA 0.501 nan 4.420 nan 0.000 0.275 42 P C -0.670 176.620 177.300 -0.017 0.000 1.227 42 P CA 0.053 63.140 63.100 -0.021 0.000 0.781 42 P CB 0.674 32.456 31.700 0.137 0.000 0.906 43 I N -1.302 119.179 120.570 -0.148 0.000 2.918 43 I HA 0.868 5.038 4.170 -0.000 0.000 0.301 43 I C -1.610 174.471 176.117 -0.059 0.000 1.312 43 I CA -1.477 59.806 61.300 -0.028 0.000 1.007 43 I CB 2.509 40.508 38.000 -0.002 0.000 1.281 43 I HN 0.236 nan 8.210 nan 0.000 0.440 44 A N 5.639 128.572 122.820 0.188 0.000 2.331 44 A HA 0.905 5.225 4.320 -0.000 0.000 0.320 44 A C -0.881 176.939 177.584 0.393 0.000 1.138 44 A CA -0.603 51.641 52.037 0.346 0.000 0.790 44 A CB 1.306 20.526 19.000 0.368 0.000 1.206 44 A HN 0.868 nan 8.150 nan 0.000 0.470 45 L N -0.550 120.915 121.223 0.404 0.000 2.388 45 L HA 0.712 5.052 4.340 -0.000 0.000 0.264 45 L C -0.902 175.958 176.870 -0.017 0.000 0.998 45 L CA -0.909 54.085 54.840 0.257 0.000 0.817 45 L CB 1.514 43.611 42.059 0.063 0.000 1.338 45 L HN 0.531 nan 8.230 nan 0.000 0.414 46 Y N 2.278 122.178 120.300 -0.667 0.000 2.434 46 Y HA 0.677 5.227 4.550 -0.000 0.000 0.341 46 Y C -0.687 174.890 175.900 -0.538 0.000 0.965 46 Y CA -0.979 56.407 58.100 -1.190 0.000 1.205 46 Y CB 1.288 38.785 38.460 -1.606 0.000 1.121 46 Y HN 0.612 nan 8.280 nan 0.000 0.507 47 V N 5.351 124.917 119.914 -0.579 0.000 2.630 47 V HA 0.419 4.539 4.120 -0.000 0.000 0.305 47 V C -0.202 175.725 176.094 -0.277 0.000 1.046 47 V CA -0.500 61.575 62.300 -0.375 0.000 0.934 47 V CB 1.986 33.656 31.823 -0.255 0.000 1.003 47 V HN 0.754 nan 8.190 nan 0.000 0.451 48 S N 6.356 121.999 115.700 -0.096 0.000 3.072 48 S HA 0.295 4.765 4.470 -0.000 0.000 0.306 48 S C -0.356 174.172 174.600 -0.120 0.000 1.207 48 S CA -0.507 57.702 58.200 0.016 0.000 1.008 48 S CB -0.752 62.496 63.200 0.080 0.000 1.390 48 S HN 0.609 nan 8.310 nan 0.000 0.523 49 L N 4.900 126.034 121.223 -0.147 0.000 2.485 49 L HA 0.460 4.800 4.340 -0.000 0.000 0.275 49 L C 0.557 177.397 176.870 -0.050 0.000 1.207 49 L CA 0.428 55.229 54.840 -0.065 0.000 0.855 49 L CB 0.402 42.443 42.059 -0.030 0.000 1.114 49 L HN 0.631 nan 8.230 nan 0.000 0.485 50 A N 6.925 129.802 122.820 0.095 0.000 2.304 50 A HA 0.648 4.968 4.320 -0.000 0.000 0.271 50 A C -2.276 175.295 177.584 -0.021 0.000 1.091 50 A CA -1.188 50.877 52.037 0.045 0.000 0.812 50 A CB -0.443 18.635 19.000 0.131 0.000 1.056 50 A HN 0.690 nan 8.150 nan 0.000 0.489 54 L N 1.214 122.482 121.223 0.074 0.000 2.464 54 L HA 0.140 4.480 4.340 -0.000 0.000 0.264 54 L C 1.625 178.524 176.870 0.048 0.000 1.199 54 L CA 1.130 56.005 54.840 0.057 0.000 0.818 54 L CB 0.869 42.932 42.059 0.007 0.000 1.102 54 L HN 0.624 nan 8.230 nan 0.000 0.473 55 E N 0.774 120.997 120.200 0.039 0.000 3.975 55 E HA -0.300 4.050 4.350 -0.000 0.000 0.342 55 E C 0.257 176.891 176.600 0.055 0.000 0.677 55 E CA 1.473 57.891 56.400 0.030 0.000 1.238 55 E CB -0.682 29.023 29.700 0.009 0.000 1.665 55 E HN 0.821 nan 8.360 nan 0.000 0.429 56 N N -1.337 117.413 118.700 0.084 0.000 2.725 56 N HA 0.103 4.842 4.740 -0.000 0.000 0.225 56 N C -2.309 173.269 175.510 0.114 0.000 1.465 56 N CA -0.184 52.923 53.050 0.096 0.000 0.830 56 N CB 0.840 39.388 38.487 0.101 0.000 1.460 56 N HN -0.034 nan 8.380 nan 0.000 0.538 57 P HA -0.110 nan 4.420 nan 0.000 0.223 57 P C 1.470 178.783 177.300 0.021 0.000 1.151 57 P CA 0.273 63.419 63.100 0.076 0.000 0.787 57 P CB 0.589 32.344 31.700 0.091 0.000 0.788 58 L N 0.369 121.615 121.223 0.038 0.000 1.994 58 L HA -0.149 4.191 4.340 -0.000 0.000 0.208 58 L C 2.597 179.458 176.870 -0.015 0.000 1.071 58 L CA 1.986 56.846 54.840 0.033 0.000 0.745 58 L CB -1.416 40.676 42.059 0.055 0.000 0.892 58 L HN -0.117 nan 8.230 nan 0.000 0.431 59 Q N -0.708 119.073 119.800 -0.031 0.000 2.364 59 Q HA -0.053 4.287 4.340 -0.000 0.000 0.207 59 Q C 2.032 177.812 176.000 -0.367 0.000 0.970 59 Q CA 1.149 56.892 55.803 -0.099 0.000 0.888 59 Q CB -0.497 28.231 28.738 -0.017 0.000 0.951 59 Q HN 0.643 nan 8.270 nan 0.000 0.469 60 G N 0.244 108.787 108.800 -0.429 0.000 2.404 60 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.213 60 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.213 60 G C 0.964 175.592 174.900 -0.453 0.000 1.189 60 G CA 0.279 44.883 45.100 -0.826 0.000 0.796 60 G HN 0.182 nan 8.290 nan 0.000 0.532 64 Q N -0.992 118.708 119.800 -0.166 0.000 2.104 64 Q HA 0.207 4.547 4.340 -0.000 0.000 0.240 64 Q C 1.112 176.945 176.000 -0.277 0.000 0.743 64 Q CA 0.535 56.202 55.803 -0.226 0.000 0.920 64 Q CB 0.605 29.149 28.738 -0.323 0.000 1.198 64 Q HN 0.305 nan 8.270 nan 0.000 0.465 65 H N -0.826 118.123 119.070 -0.202 0.000 2.393 65 H HA 0.269 4.825 4.556 -0.000 0.000 0.301 65 H C 1.263 176.507 175.328 -0.141 0.000 1.019 65 H CA 0.632 56.498 56.048 -0.302 0.000 1.311 65 H CB 0.179 29.485 29.762 -0.760 0.000 1.475 65 H HN 0.125 nan 8.280 nan 0.000 0.572 66 L N 0.880 122.167 121.223 0.106 0.000 1.902 66 L HA -0.239 4.101 4.340 -0.000 0.000 0.244 66 L C 2.336 179.294 176.870 0.147 0.000 1.047 66 L CA 1.355 56.316 54.840 0.203 0.000 1.218 66 L CB -0.518 41.634 42.059 0.156 0.000 1.076 66 L HN 0.227 nan 8.230 nan 0.000 0.558 67 N N -0.168 118.594 118.700 0.103 0.000 2.049 67 N HA -0.188 4.552 4.740 -0.000 0.000 0.198 67 N C -0.915 174.643 175.510 0.080 0.000 1.030 67 N CA 2.197 55.296 53.050 0.082 0.000 0.870 67 N CB -1.115 37.408 38.487 0.060 0.000 1.045 67 N HN 0.156 nan 8.380 nan 0.000 0.434 68 P HA -0.211 nan 4.420 nan 0.000 0.221 68 P C 1.188 178.532 177.300 0.074 0.000 1.160 68 P CA 1.806 64.936 63.100 0.049 0.000 0.933 68 P CB -0.060 31.647 31.700 0.012 0.000 0.793 69 L N -2.972 118.308 121.223 0.096 0.000 2.388 69 L HA 0.063 4.403 4.340 -0.000 0.000 0.209 69 L C 1.226 178.181 176.870 0.142 0.000 1.061 69 L CA 0.002 54.913 54.840 0.117 0.000 0.834 69 L CB -0.597 41.538 42.059 0.126 0.000 1.029 69 L HN -0.196 nan 8.230 nan 0.000 0.473 73 Y N 3.256 123.649 120.300 0.155 0.000 2.903 73 Y HA -0.050 4.500 4.550 -0.000 0.000 0.338 73 Y C 0.039 175.997 175.900 0.097 0.000 1.265 73 Y CA 0.880 59.059 58.100 0.132 0.000 1.532 73 Y CB 0.443 38.981 38.460 0.129 0.000 1.293 73 Y HN 0.623 nan 8.280 nan 0.000 0.609 74 N N 3.823 122.457 118.700 -0.110 0.000 2.242 74 N HA 0.188 4.928 4.740 -0.000 0.000 0.292 74 N C -0.483 175.054 175.510 0.045 0.000 1.125 74 N CA -0.557 52.536 53.050 0.072 0.000 0.783 74 N CB 1.326 39.812 38.487 -0.001 0.000 1.558 74 N HN 0.773 nan 8.380 nan 0.000 0.472 75 N N 1.895 120.727 118.700 0.221 0.000 2.336 75 N HA 0.003 4.743 4.740 -0.000 0.000 0.177 75 N C 0.902 176.466 175.510 0.089 0.000 1.018 75 N CA 0.803 53.988 53.050 0.224 0.000 0.878 75 N CB 0.335 38.936 38.487 0.189 0.000 0.997 75 N HN 0.570 nan 8.380 nan 0.000 0.433 76 K N 0.950 121.381 120.400 0.053 0.000 2.152 76 K HA -0.066 4.254 4.320 -0.000 0.000 0.206 76 K C 1.646 178.247 176.600 0.001 0.000 1.048 76 K CA 1.179 57.483 56.287 0.028 0.000 0.933 76 K CB 0.058 32.574 32.500 0.027 0.000 0.721 76 K HN 0.155 nan 8.250 nan 0.000 0.447 77 V N -2.679 117.216 119.914 -0.030 0.000 3.319 77 V HA 0.361 4.481 4.120 -0.000 0.000 0.317 77 V C 0.561 176.581 176.094 -0.123 0.000 1.411 77 V CA 0.045 62.307 62.300 -0.064 0.000 1.112 77 V CB -0.230 31.555 31.823 -0.064 0.000 1.031 77 V HN 0.281 nan 8.190 nan 0.000 0.448 78 G N 0.366 109.099 108.800 -0.112 0.000 2.332 78 G HA2 0.229 4.189 3.960 -0.000 0.000 0.277 78 G HA3 0.229 4.189 3.960 -0.000 0.000 0.277 78 G C 0.531 175.196 174.900 -0.390 0.000 0.884 78 G CA 0.911 45.924 45.100 -0.144 0.000 1.251 78 G HN 1.890 nan 8.290 nan 0.000 0.462 79 G N -2.212 106.102 108.800 -0.809 0.000 2.451 79 G HA2 0.590 4.550 3.960 -0.000 0.000 0.292 79 G HA3 0.590 4.550 3.960 -0.000 0.000 0.292 79 G C -0.788 173.778 174.900 -0.557 0.000 1.427 79 G CA -0.135 44.575 45.100 -0.650 0.000 0.792 79 G HN 0.918 nan 8.290 nan 0.000 0.498 80 V N 0.239 120.061 119.914 -0.152 0.000 2.614 80 V HA 0.309 4.429 4.120 -0.000 0.000 0.291 80 V C 0.521 176.665 176.094 0.084 0.000 1.049 80 V CA -0.340 61.997 62.300 0.063 0.000 1.038 80 V CB 1.463 33.436 31.823 0.250 0.000 0.980 80 V HN 0.543 nan 8.190 nan 0.000 0.481 81 V N 7.217 127.191 119.914 0.099 0.000 2.322 81 V HA 0.151 4.271 4.120 -0.000 0.000 0.258 81 V C 1.184 177.381 176.094 0.172 0.000 1.074 81 V CA -0.054 62.320 62.300 0.124 0.000 0.909 81 V CB 0.521 32.413 31.823 0.116 0.000 1.090 81 V HN 0.752 nan 8.190 nan 0.000 0.486 82 L N 3.647 124.983 121.223 0.188 0.000 2.131 82 L HA 0.173 4.513 4.340 -0.000 0.000 0.210 82 L C 1.192 178.126 176.870 0.107 0.000 1.092 82 L CA 1.433 56.371 54.840 0.164 0.000 0.759 82 L CB -0.274 41.881 42.059 0.160 0.000 0.903 82 L HN 0.810 nan 8.230 nan 0.000 0.435 83 G N -1.990 106.893 108.800 0.137 0.000 2.340 83 G HA2 0.334 4.294 3.960 -0.000 0.000 0.298 83 G HA3 0.334 4.294 3.960 -0.000 0.000 0.298 83 G C -1.929 173.067 174.900 0.160 0.000 1.498 83 G CA -0.622 44.520 45.100 0.070 0.000 0.847 83 G HN -0.019 nan 8.290 nan 0.000 0.594 84 Y N -0.943 119.352 120.300 -0.007 0.000 2.528 84 Y HA 0.896 5.446 4.550 -0.000 0.000 0.335 84 Y C -0.103 175.793 175.900 -0.006 0.000 1.093 84 Y CA -1.550 56.535 58.100 -0.026 0.000 1.134 84 Y CB 2.058 40.364 38.460 -0.257 0.000 1.253 84 Y HN 0.700 nan 8.280 nan 0.000 0.478 85 E N 0.268 120.559 120.200 0.152 0.000 2.308 85 E HA 0.472 4.822 4.350 -0.000 0.000 0.275 85 E C -0.025 176.645 176.600 0.118 0.000 0.890 85 E CA -0.463 55.984 56.400 0.079 0.000 0.754 85 E CB 1.619 31.415 29.700 0.159 0.000 1.207 85 E HN 1.268 nan 8.360 nan 0.000 0.426 86 G N 3.985 112.840 108.800 0.091 0.000 2.160 86 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.244 86 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.244 86 G C 0.160 175.134 174.900 0.124 0.000 1.022 86 G CA 0.177 45.340 45.100 0.106 0.000 0.741 86 G HN 0.453 nan 8.290 nan 0.000 0.508 87 L N 0.152 121.460 121.223 0.140 0.000 2.667 87 L HA 0.285 4.625 4.340 -0.000 0.000 0.278 87 L C 0.501 177.451 176.870 0.134 0.000 1.217 87 L CA 1.406 56.324 54.840 0.130 0.000 0.935 87 L CB 0.421 42.571 42.059 0.152 0.000 1.193 87 L HN 0.388 nan 8.230 nan 0.000 0.493 88 K N 6.170 126.663 120.400 0.154 0.000 2.559 88 K HA 0.177 4.497 4.320 -0.000 0.000 0.249 88 K C 0.674 177.372 176.600 0.165 0.000 0.958 88 K CA -0.582 55.798 56.287 0.154 0.000 0.901 88 K CB 1.048 33.651 32.500 0.172 0.000 1.124 88 K HN 0.644 nan 8.250 nan 0.000 0.437 89 I N 5.442 126.095 120.570 0.138 0.000 2.876 89 I HA -0.077 4.093 4.170 -0.000 0.000 0.264 89 I C 1.142 177.350 176.117 0.152 0.000 1.204 89 I CA 0.874 62.260 61.300 0.143 0.000 1.485 89 I CB -0.128 37.940 38.000 0.114 0.000 1.103 89 I HN 0.831 nan 8.210 nan 0.000 0.446 90 L N 0.846 122.148 121.223 0.131 0.000 2.588 90 L HA -0.237 4.103 4.340 -0.000 0.000 0.229 90 L C 0.651 177.600 176.870 0.132 0.000 1.158 90 L CA 0.858 55.769 54.840 0.118 0.000 0.803 90 L CB -0.936 41.179 42.059 0.094 0.000 0.926 90 L HN 0.193 nan 8.230 nan 0.000 0.450 91 D N 1.478 121.979 120.400 0.169 0.000 2.911 91 D HA 0.282 4.922 4.640 -0.000 0.000 0.233 91 D C 0.317 176.750 176.300 0.223 0.000 1.134 91 D CA 0.560 54.674 54.000 0.190 0.000 1.011 91 D CB -0.024 40.942 40.800 0.276 0.000 1.174 91 D HN 0.341 nan 8.370 nan 0.000 0.440 92 A N 1.567 124.487 122.820 0.167 0.000 2.540 92 A HA 0.413 4.733 4.320 -0.000 0.000 0.315 92 A C -1.602 176.065 177.584 0.138 0.000 1.037 92 A CA -0.887 51.248 52.037 0.164 0.000 0.940 92 A CB 1.297 20.413 19.000 0.193 0.000 1.262 92 A HN 0.060 nan 8.150 nan 0.000 0.377 93 D N 2.901 123.371 120.400 0.117 0.000 2.115 93 D HA 0.465 5.104 4.640 -0.000 0.000 0.161 93 D C -1.890 174.464 176.300 0.089 0.000 1.181 93 D CA -0.268 53.797 54.000 0.108 0.000 0.868 93 D CB 0.728 41.580 40.800 0.086 0.000 2.440 93 D HN 0.603 nan 8.370 nan 0.000 0.502 113 F N -1.078 118.867 119.950 -0.008 0.000 2.844 113 F HA -0.225 4.302 4.527 -0.000 0.000 0.288 113 F C 1.643 177.402 175.800 -0.068 0.000 0.732 113 F CA 0.177 58.174 58.000 -0.005 0.000 1.378 113 F CB -1.531 37.477 39.000 0.013 0.000 1.597 113 F HN 0.660 nan 8.300 nan 0.000 0.376 114 G N 0.260 109.039 108.800 -0.035 0.000 2.803 114 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.227 114 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.227 114 G C 0.449 175.028 174.900 -0.535 0.000 1.129 114 G CA 1.827 46.712 45.100 -0.359 0.000 0.755 114 G HN 0.381 nan 8.290 nan 0.000 0.634 115 F N -1.508 118.368 119.950 -0.124 0.000 2.525 115 F HA 0.740 5.267 4.527 -0.000 0.000 0.346 115 F C 0.519 176.182 175.800 -0.228 0.000 1.072 115 F CA -0.365 57.446 58.000 -0.314 0.000 1.033 115 F CB 1.924 40.568 39.000 -0.594 0.000 1.324 115 F HN 0.008 nan 8.300 nan 0.000 0.491 116 T N -0.769 113.716 114.554 -0.115 0.000 2.907 116 T HA 0.270 4.620 4.350 -0.000 0.000 0.344 116 T C -2.248 172.422 174.700 -0.051 0.000 1.675 116 T CA -0.757 61.348 62.100 0.008 0.000 1.076 116 T CB 0.318 69.221 68.868 0.057 0.000 1.483 116 T HN 0.446 nan 8.240 nan 0.000 0.487 117 W N 3.146 124.590 121.300 0.241 0.000 2.376 117 W HA 0.624 5.284 4.660 -0.000 0.000 0.322 117 W C 0.445 177.049 176.519 0.142 0.000 1.160 117 W CA -0.198 57.276 57.345 0.214 0.000 1.218 117 W CB 1.083 30.632 29.460 0.148 0.000 1.205 117 W HN 0.941 nan 8.180 nan 0.000 0.559 118 C N 1.467 121.015 119.300 0.414 0.000 3.241 118 C HA 0.728 5.188 4.460 -0.000 0.000 0.312 118 C C -1.152 174.040 174.990 0.338 0.000 1.350 118 C CA -1.055 58.142 59.018 0.298 0.000 1.415 118 C CB 1.496 29.344 27.740 0.181 0.000 1.770 118 C HN 0.767 nan 8.230 nan 0.000 0.466 119 H N -0.370 118.810 119.070 0.183 0.000 2.667 119 H HA 0.859 5.415 4.556 -0.000 0.000 0.353 119 H C -1.052 174.354 175.328 0.128 0.000 1.072 119 H CA -0.340 55.799 56.048 0.152 0.000 1.214 119 H CB 1.806 31.634 29.762 0.110 0.000 1.600 119 H HN 0.977 nan 8.280 nan 0.000 0.527 120 V N 4.256 123.878 119.914 -0.487 0.000 3.181 120 V HA 0.466 4.586 4.120 -0.000 0.000 0.308 120 V C -1.435 174.472 176.094 -0.311 0.000 1.214 120 V CA -0.834 61.317 62.300 -0.248 0.000 1.053 120 V CB 2.684 34.422 31.823 -0.142 0.000 1.069 120 V HN 0.948 nan 8.190 nan 0.000 0.441 121 N N 3.279 121.928 118.700 -0.084 0.000 2.442 121 N HA 0.531 5.271 4.740 -0.000 0.000 0.274 121 N C -1.145 174.379 175.510 0.023 0.000 1.002 121 N CA -0.269 52.747 53.050 -0.056 0.000 0.910 121 N CB 2.023 40.511 38.487 0.002 0.000 1.244 121 N HN 0.489 nan 8.380 nan 0.000 0.492 122 L N 1.784 122.990 121.223 -0.028 0.000 2.399 122 L HA 0.455 4.795 4.340 -0.000 0.000 0.265 122 L C -0.682 176.167 176.870 -0.035 0.000 1.089 122 L CA -0.751 54.128 54.840 0.066 0.000 0.802 122 L CB 0.590 42.673 42.059 0.041 0.000 1.180 122 L HN 0.361 nan 8.230 nan 0.000 0.454 123 Y N 0.682 120.998 120.300 0.027 0.000 2.341 123 Y HA 0.511 5.061 4.550 -0.000 0.000 0.338 123 Y C -0.299 175.624 175.900 0.039 0.000 0.965 123 Y CA -0.673 57.441 58.100 0.025 0.000 1.108 123 Y CB 2.031 40.503 38.460 0.020 0.000 1.180 123 Y HN 0.073 nan 8.280 nan 0.000 0.458 124 V N 3.625 123.601 119.914 0.104 0.000 2.483 124 V HA 0.161 4.281 4.120 -0.000 0.000 0.297 124 V C -0.784 175.367 176.094 0.096 0.000 1.027 124 V CA -1.301 61.044 62.300 0.075 0.000 0.855 124 V CB 1.729 33.535 31.823 -0.028 0.000 0.995 124 V HN 0.857 nan 8.190 nan 0.000 0.424 125 W N 6.332 127.584 121.300 -0.080 0.000 2.419 125 W HA 0.343 5.003 4.660 -0.000 0.000 0.312 125 W C -0.262 176.158 176.519 -0.166 0.000 1.323 125 W CA -0.203 57.056 57.345 -0.144 0.000 1.293 125 W CB 0.869 30.145 29.460 -0.307 0.000 1.324 125 W HN 0.725 nan 8.180 nan 0.000 0.512 126 Q N 9.541 129.029 119.800 -0.519 0.000 3.075 126 Q HA 0.230 4.570 4.340 -0.000 0.000 0.318 126 Q C -2.420 173.215 176.000 -0.610 0.000 0.907 126 Q CA -1.783 53.736 55.803 -0.473 0.000 0.882 126 Q CB 1.234 29.815 28.738 -0.263 0.000 1.386 126 Q HN 0.195 nan 8.270 nan 0.000 0.408 127 P HA 0.095 nan 4.420 nan 0.000 0.275 127 P C -0.985 176.117 177.300 -0.329 0.000 1.227 127 P CA 0.039 62.727 63.100 -0.686 0.000 0.781 127 P CB 1.373 32.605 31.700 -0.780 0.000 0.906 128 Q N 0.583 120.238 119.800 -0.242 0.000 2.433 128 Q HA 0.422 4.762 4.340 -0.000 0.000 0.279 128 Q C -0.608 175.322 176.000 -0.117 0.000 1.105 128 Q CA -1.268 54.447 55.803 -0.147 0.000 0.815 128 Q CB 1.874 30.536 28.738 -0.128 0.000 1.403 128 Q HN 0.157 nan 8.270 nan 0.000 0.435 129 V N 1.547 121.410 119.914 -0.085 0.000 2.752 129 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 129 V C 1.384 177.437 176.094 -0.068 0.000 1.099 129 V CA 1.964 64.225 62.300 -0.067 0.000 1.240 129 V CB -0.131 31.658 31.823 -0.056 0.000 0.887 129 V HN 1.109 nan 8.190 nan 0.000 0.499 130 G N 3.055 111.819 108.800 -0.060 0.000 2.258 130 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.233 130 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.233 130 G C 0.006 174.853 174.900 -0.087 0.000 1.006 130 G CA 0.053 45.115 45.100 -0.063 0.000 0.620 130 G HN 0.685 nan 8.290 nan 0.000 0.511 131 D N 0.656 120.988 120.400 -0.114 0.000 2.443 131 D HA 0.345 4.985 4.640 -0.000 0.000 0.239 131 D C 0.422 176.607 176.300 -0.191 0.000 1.136 131 D CA 0.300 54.211 54.000 -0.149 0.000 0.879 131 D CB 1.867 42.555 40.800 -0.187 0.000 1.195 131 D HN 0.128 nan 8.370 nan 0.000 0.443 132 V N 4.389 124.190 119.914 -0.188 0.000 2.320 132 V HA 0.189 4.309 4.120 -0.000 0.000 0.265 132 V C 0.618 176.538 176.094 -0.289 0.000 1.048 132 V CA -0.318 61.839 62.300 -0.237 0.000 0.865 132 V CB 0.182 31.916 31.823 -0.149 0.000 1.043 132 V HN 0.257 nan 8.190 nan 0.000 0.474 133 L N 3.522 124.431 121.223 -0.523 0.000 2.397 133 L HA 0.752 5.092 4.340 -0.000 0.000 0.266 133 L C -0.003 176.577 176.870 -0.485 0.000 1.040 133 L CA -0.752 53.805 54.840 -0.473 0.000 0.800 133 L CB 1.512 43.293 42.059 -0.463 0.000 1.324 133 L HN 0.506 nan 8.230 nan 0.000 0.469 134 E N -0.798 119.260 120.200 -0.237 0.000 2.331 134 E HA 0.640 4.990 4.350 -0.000 0.000 0.275 134 E C -1.412 175.170 176.600 -0.031 0.000 0.895 134 E CA -0.572 55.779 56.400 -0.082 0.000 0.753 134 E CB 2.553 32.194 29.700 -0.098 0.000 1.216 134 E HN 0.714 nan 8.360 nan 0.000 0.434 135 G N 1.894 110.734 108.800 0.066 0.000 2.704 135 G HA2 0.433 4.393 3.960 -0.000 0.000 0.293 135 G HA3 0.433 4.393 3.960 -0.000 0.000 0.293 135 G C -1.794 173.070 174.900 -0.060 0.000 1.421 135 G CA -0.610 44.472 45.100 -0.031 0.000 0.870 135 G HN 0.319 nan 8.290 nan 0.000 0.492 136 Y N 0.059 120.399 120.300 0.066 0.000 2.304 136 Y HA 0.430 4.980 4.550 -0.000 0.000 0.327 136 Y C 1.212 177.159 175.900 0.078 0.000 1.209 136 Y CA -0.591 57.544 58.100 0.058 0.000 1.299 136 Y CB 0.982 39.456 38.460 0.024 0.000 1.249 136 Y HN 0.253 nan 8.280 nan 0.000 0.519 137 I N 3.810 124.542 120.570 0.271 0.000 2.436 137 I HA -0.070 4.099 4.170 -0.000 0.000 0.289 137 I C 0.321 176.602 176.117 0.274 0.000 1.083 137 I CA 0.253 61.679 61.300 0.210 0.000 1.372 137 I CB 0.218 38.316 38.000 0.164 0.000 1.408 137 I HN 0.619 nan 8.210 nan 0.000 0.516 138 F N 8.536 128.529 119.950 0.071 0.000 2.350 138 F HA 0.345 4.871 4.527 -0.000 0.000 0.253 138 F C 0.627 176.458 175.800 0.052 0.000 1.088 138 F CA 0.283 58.318 58.000 0.058 0.000 1.037 138 F CB 0.167 39.201 39.000 0.056 0.000 1.107 138 F HN 0.235 nan 8.300 nan 0.000 0.603 139 I N 1.616 122.160 120.570 -0.044 0.000 2.405 139 I HA 0.344 4.514 4.170 -0.000 0.000 0.280 139 I C -0.900 175.186 176.117 -0.052 0.000 1.027 139 I CA -0.760 60.435 61.300 -0.175 0.000 1.161 139 I CB 0.962 38.726 38.000 -0.393 0.000 1.300 139 I HN 0.329 nan 8.210 nan 0.000 0.463 140 Q N 4.226 124.053 119.800 0.045 0.000 2.235 140 Q HA 0.841 5.181 4.340 -0.000 0.000 0.250 140 Q C -0.533 175.554 176.000 0.145 0.000 0.909 140 Q CA -0.689 55.193 55.803 0.131 0.000 0.910 140 Q CB 1.782 30.699 28.738 0.298 0.000 1.223 140 Q HN 0.788 nan 8.270 nan 0.000 0.432 141 S N -0.037 115.715 115.700 0.088 0.000 2.543 141 S HA 0.643 5.113 4.470 -0.000 0.000 0.273 141 S C -0.655 173.582 174.600 -0.605 0.000 1.152 141 S CA -0.687 57.396 58.200 -0.195 0.000 0.910 141 S CB 1.264 64.445 63.200 -0.032 0.000 1.105 141 S HN 0.965 nan 8.310 nan 0.000 0.465 142 A N 2.120 123.843 122.820 -1.829 0.000 2.591 142 A HA 0.495 4.815 4.320 -0.000 0.000 0.244 142 A C 0.893 178.245 177.584 -0.387 0.000 1.031 142 A CA 1.062 52.082 52.037 -1.695 0.000 0.767 142 A CB -1.284 17.029 19.000 -1.144 0.000 0.942 142 A HN 2.468 nan 8.150 nan 0.000 0.514 143 S N 2.399 118.185 115.700 0.142 0.000 3.576 143 S HA -0.118 4.352 4.470 -0.000 0.000 0.658 143 S C -0.277 174.487 174.600 0.273 0.000 0.560 143 S CA 1.089 59.421 58.200 0.220 0.000 1.438 143 S CB -1.657 61.588 63.200 0.074 0.000 0.937 143 S HN 3.022 nan 8.310 nan 0.000 0.998 144 H N 2.783 121.926 119.070 0.122 0.000 3.882 144 H HA -0.108 4.448 4.556 -0.000 0.000 0.371 144 H C -0.795 174.541 175.328 0.013 0.000 1.035 144 H CA 0.882 56.938 56.048 0.014 0.000 1.160 144 H CB -1.344 28.421 29.762 0.004 0.000 1.385 144 H HN 0.717 nan 8.280 nan 0.000 0.379 145 I N 3.477 123.737 120.570 -0.517 0.000 2.532 145 I HA 0.381 4.551 4.170 -0.000 0.000 0.292 145 I C 1.469 177.262 176.117 -0.540 0.000 1.014 145 I CA 0.512 61.533 61.300 -0.465 0.000 1.340 145 I CB 1.545 39.340 38.000 -0.341 0.000 1.422 145 I HN 0.606 nan 8.210 nan 0.000 0.528 146 G N 6.149 114.754 108.800 -0.325 0.000 2.461 146 G HA2 0.729 4.689 3.960 -0.000 0.000 0.323 146 G HA3 0.729 4.689 3.960 -0.000 0.000 0.323 146 G C -1.030 173.903 174.900 0.056 0.000 1.229 146 G CA -0.478 44.560 45.100 -0.103 0.000 0.941 146 G HN 0.416 nan 8.290 nan 0.000 0.477 147 L N 0.869 122.134 121.223 0.069 0.000 2.333 147 L HA 0.610 4.949 4.340 -0.000 0.000 0.263 147 L C -0.684 176.261 176.870 0.125 0.000 1.014 147 L CA -0.997 53.899 54.840 0.095 0.000 0.820 147 L CB 2.554 44.598 42.059 -0.026 0.000 1.352 147 L HN 0.228 nan 8.230 nan 0.000 0.421 148 L N 2.767 124.050 121.223 0.098 0.000 2.372 148 L HA 0.512 4.852 4.340 -0.000 0.000 0.273 148 L C -0.607 176.287 176.870 0.040 0.000 0.989 148 L CA -0.401 54.452 54.840 0.022 0.000 0.841 148 L CB 1.963 43.939 42.059 -0.139 0.000 1.225 148 L HN 0.432 nan 8.230 nan 0.000 0.414 149 I N 3.518 124.114 120.570 0.043 0.000 2.416 149 I HA 0.155 4.325 4.170 -0.000 0.000 0.288 149 I C 0.501 176.540 176.117 -0.130 0.000 1.051 149 I CA -0.400 60.842 61.300 -0.097 0.000 1.375 149 I CB 0.273 38.256 38.000 -0.029 0.000 1.407 149 I HN 0.663 nan 8.210 nan 0.000 0.516 150 H N 3.454 122.487 119.070 -0.061 0.000 2.861 150 H HA -0.216 4.340 4.556 -0.000 0.000 0.289 150 H C 0.828 176.149 175.328 -0.012 0.000 1.176 150 H CA 1.056 57.080 56.048 -0.041 0.000 1.146 150 H CB -1.650 28.063 29.762 -0.082 0.000 1.330 150 H HN 0.968 nan 8.280 nan 0.000 0.379 151 D N -1.866 118.625 120.400 0.151 0.000 2.911 151 D HA -0.189 4.451 4.640 -0.000 0.000 0.227 151 D C 0.899 177.109 176.300 -0.149 0.000 1.164 151 D CA 1.887 55.937 54.000 0.083 0.000 0.782 151 D CB -1.076 39.791 40.800 0.112 0.000 1.094 151 D HN 0.799 nan 8.370 nan 0.000 0.425 152 A N -1.340 121.325 122.820 -0.259 0.000 2.732 152 A HA 0.370 4.690 4.320 -0.000 0.000 0.201 152 A C 0.050 177.186 177.584 -0.747 0.000 1.390 152 A CA -0.352 51.369 52.037 -0.527 0.000 1.064 152 A CB 0.426 19.021 19.000 -0.675 0.000 1.348 152 A HN 0.119 nan 8.150 nan 0.000 0.565 153 F N 1.742 121.624 119.950 -0.114 0.000 2.482 153 F HA 0.402 4.929 4.527 -0.000 0.000 0.331 153 F C 0.019 175.840 175.800 0.036 0.000 1.115 153 F CA -1.047 56.923 58.000 -0.050 0.000 0.955 153 F CB 1.243 40.169 39.000 -0.124 0.000 1.136 153 F HN -0.016 nan 8.300 nan 0.000 0.452 154 N N 2.915 121.768 118.700 0.254 0.000 2.423 154 N HA 0.282 5.022 4.740 -0.000 0.000 0.275 154 N C -0.522 175.130 175.510 0.237 0.000 1.283 154 N CA 0.129 53.311 53.050 0.221 0.000 0.932 154 N CB 0.909 39.520 38.487 0.207 0.000 1.185 154 N HN 0.663 nan 8.380 nan 0.000 0.483 155 A N 1.891 124.823 122.820 0.186 0.000 2.342 155 A HA 0.695 5.015 4.320 -0.000 0.000 0.323 155 A C -0.256 177.335 177.584 0.011 0.000 1.125 155 A CA -0.646 51.457 52.037 0.110 0.000 0.785 155 A CB 0.989 20.045 19.000 0.095 0.000 1.221 155 A HN 0.537 nan 8.150 nan 0.000 0.463 156 S N 1.281 116.963 115.700 -0.030 0.000 2.546 156 S HA 0.695 5.165 4.470 -0.000 0.000 0.272 156 S C -0.659 173.893 174.600 -0.080 0.000 1.140 156 S CA -0.567 57.630 58.200 -0.005 0.000 0.920 156 S CB 0.903 64.260 63.200 0.261 0.000 1.083 156 S HN 1.533 nan 8.310 nan 0.000 0.476 157 I N -0.239 120.238 120.570 -0.154 0.000 2.406 157 I HA 0.616 4.785 4.170 -0.000 0.000 0.290 157 I C -0.359 175.713 176.117 -0.074 0.000 0.999 157 I CA -0.933 60.275 61.300 -0.153 0.000 1.124 157 I CB 1.473 39.315 38.000 -0.265 0.000 1.289 157 I HN 0.379 nan 8.210 nan 0.000 0.441 158 K N 5.057 125.450 120.400 -0.012 0.000 2.276 158 K HA 0.086 4.406 4.320 -0.000 0.000 0.259 158 K C 0.710 177.295 176.600 -0.026 0.000 1.001 158 K CA -0.312 55.991 56.287 0.027 0.000 0.927 158 K CB 1.140 33.657 32.500 0.029 0.000 0.969 158 K HN 0.730 nan 8.250 nan 0.000 0.490 159 K N 1.783 122.202 120.400 0.033 0.000 2.044 159 K HA -0.275 4.045 4.320 -0.000 0.000 0.210 159 K C 1.211 177.816 176.600 0.007 0.000 1.049 159 K CA 2.219 58.539 56.287 0.054 0.000 0.927 159 K CB -0.064 32.521 32.500 0.142 0.000 0.713 159 K HN 0.459 nan 8.250 nan 0.000 0.443 160 N N 1.351 120.057 118.700 0.010 0.000 2.049 160 N HA -0.210 4.530 4.740 -0.000 0.000 0.198 160 N C 1.082 176.565 175.510 -0.045 0.000 1.030 160 N CA 1.985 55.032 53.050 -0.005 0.000 0.870 160 N CB -0.534 37.953 38.487 -0.001 0.000 1.045 160 N HN 0.315 nan 8.380 nan 0.000 0.434 161 N N 0.395 119.054 118.700 -0.068 0.000 2.575 161 N HA 0.026 4.766 4.740 -0.000 0.000 0.192 161 N C -0.101 175.288 175.510 -0.201 0.000 1.200 161 N CA 0.353 53.338 53.050 -0.108 0.000 0.897 161 N CB 0.175 38.611 38.487 -0.086 0.000 0.990 161 N HN 0.370 nan 8.380 nan 0.000 0.449 162 I N 1.005 121.436 120.570 -0.231 0.000 2.499 162 I HA 0.128 4.298 4.170 -0.000 0.000 0.296 162 I C -1.086 174.800 176.117 -0.384 0.000 0.992 162 I CA -2.052 59.008 61.300 -0.400 0.000 1.297 162 I CB 0.987 38.749 38.000 -0.396 0.000 1.410 162 I HN -0.309 nan 8.210 nan 0.000 0.507 163 P HA -0.264 nan 4.420 nan 0.000 0.221 163 P C 1.224 178.404 177.300 -0.201 0.000 1.153 163 P CA 1.400 64.164 63.100 -0.560 0.000 0.858 163 P CB 0.227 31.203 31.700 -1.205 0.000 0.783 164 V N -1.831 118.050 119.914 -0.055 0.000 1.333 164 V HA -0.347 3.772 4.120 -0.000 0.000 0.084 164 V C 0.864 177.038 176.094 0.133 0.000 2.194 164 V CA 2.441 64.781 62.300 0.066 0.000 3.006 164 V CB -1.684 30.151 31.823 0.021 0.000 1.399 164 V HN 0.469 nan 8.190 nan 0.000 1.053 165 D N -2.868 117.632 120.400 0.168 0.000 2.433 165 D HA 0.140 4.780 4.640 -0.000 0.000 0.211 165 D C 0.071 176.606 176.300 0.391 0.000 1.114 165 D CA -0.241 53.892 54.000 0.221 0.000 0.837 165 D CB 0.047 40.953 40.800 0.177 0.000 0.984 165 D HN 0.503 nan 8.370 nan 0.000 0.505 166 W N 2.545 123.932 121.300 0.146 0.000 2.316 166 W HA 0.434 5.094 4.660 -0.000 0.000 0.311 166 W C 0.305 177.031 176.519 0.345 0.000 1.217 166 W CA -1.099 56.383 57.345 0.228 0.000 1.199 166 W CB 1.207 30.775 29.460 0.180 0.000 1.202 166 W HN -0.134 nan 8.180 nan 0.000 0.528 167 T N 1.222 116.026 114.554 0.417 0.000 2.824 167 T HA 0.556 4.906 4.350 -0.000 0.000 0.280 167 T C -1.117 173.601 174.700 0.030 0.000 0.995 167 T CA -0.661 61.570 62.100 0.219 0.000 1.009 167 T CB 1.348 70.264 68.868 0.081 0.000 0.955 167 T HN 0.146 nan 8.240 nan 0.000 0.452 168 F N 4.268 123.978 119.950 -0.400 0.000 2.361 168 F HA 0.592 5.119 4.527 -0.000 0.000 0.364 168 F C -0.436 175.085 175.800 -0.464 0.000 1.117 168 F CA -1.254 56.258 58.000 -0.813 0.000 1.071 168 F CB 0.898 39.062 39.000 -1.394 0.000 1.188 168 F HN 0.626 nan 8.300 nan 0.000 0.464 169 V N 7.087 126.385 119.914 -1.028 0.000 2.472 169 V HA 0.454 4.574 4.120 -0.000 0.000 0.290 169 V C -0.789 174.751 176.094 -0.923 0.000 1.037 169 V CA -0.307 61.567 62.300 -0.710 0.000 0.908 169 V CB 0.868 32.405 31.823 -0.478 0.000 0.985 169 V HN 0.782 nan 8.190 nan 0.000 0.454 170 H N 4.694 123.424 119.070 -0.566 0.000 2.495 170 H HA 0.632 5.187 4.556 -0.000 0.000 0.350 170 H C -0.053 175.171 175.328 -0.173 0.000 1.202 170 H CA -0.316 55.517 56.048 -0.359 0.000 1.322 170 H CB 0.977 30.627 29.762 -0.186 0.000 1.544 170 H HN 0.826 nan 8.280 nan 0.000 0.565 171 N N -0.683 118.037 118.700 0.033 0.000 3.566 171 N HA 0.149 4.888 4.740 -0.000 0.000 0.354 171 N C -0.910 174.612 175.510 0.019 0.000 1.632 171 N CA -0.651 52.416 53.050 0.028 0.000 0.690 171 N CB 0.777 39.286 38.487 0.037 0.000 2.273 171 N HN 0.509 nan 8.380 nan 0.000 0.643 214 L N 2.533 123.778 121.223 0.036 0.000 3.036 214 L HA 0.365 4.705 4.340 -0.000 0.000 0.237 214 L C 1.174 178.069 176.870 0.041 0.000 1.319 214 L CA -0.204 54.651 54.840 0.025 0.000 1.112 214 L CB -0.034 42.021 42.059 -0.007 0.000 1.480 214 L HN 0.787 nan 8.230 nan 0.000 0.506 215 G N -0.508 108.288 108.800 -0.007 0.000 2.378 215 G HA2 0.177 4.137 3.960 -0.000 0.000 0.255 215 G HA3 0.177 4.137 3.960 -0.000 0.000 0.255 215 G C 0.445 175.301 174.900 -0.074 0.000 1.270 215 G CA -0.129 44.771 45.100 -0.333 0.000 0.876 215 G HN 0.639 nan 8.290 nan 0.000 0.521 216 H N 0.790 119.591 119.070 -0.449 0.000 2.865 216 H HA 0.032 4.588 4.556 -0.000 0.000 0.247 216 H C -0.240 175.175 175.328 0.145 0.000 1.181 216 H CA -1.182 54.849 56.048 -0.028 0.000 0.975 216 H CB -0.489 29.245 29.762 -0.046 0.000 1.899 216 H HN 0.634 nan 8.280 nan 0.000 0.651 217 W N 2.349 123.625 121.300 -0.041 0.000 4.014 217 W HA -0.181 4.479 4.660 -0.000 0.000 0.434 217 W C -1.018 175.370 176.519 -0.218 0.000 1.820 217 W CA 0.560 57.924 57.345 0.031 0.000 0.626 217 W CB -1.420 28.160 29.460 0.201 0.000 2.873 217 W HN 0.089 nan 8.180 nan 0.000 0.713 218 V N 4.485 124.375 119.914 -0.041 0.000 2.539 218 V HA 0.194 4.314 4.120 -0.000 0.000 0.292 218 V C 0.921 176.869 176.094 -0.243 0.000 1.045 218 V CA -0.745 61.453 62.300 -0.171 0.000 0.945 218 V CB 1.716 33.450 31.823 -0.149 0.000 0.993 218 V HN 0.360 nan 8.190 nan 0.000 0.464 219 D N 2.874 122.963 120.400 -0.519 0.000 2.384 219 D HA 0.034 4.674 4.640 -0.000 0.000 0.244 219 D C 1.393 177.659 176.300 -0.056 0.000 1.251 219 D CA 0.396 54.059 54.000 -0.561 0.000 0.961 219 D CB 1.117 41.552 40.800 -0.610 0.000 1.116 219 D HN 0.546 nan 8.370 nan 0.000 0.484 220 S N 1.576 117.371 115.700 0.158 0.000 2.414 220 S HA -0.347 4.123 4.470 -0.000 0.000 0.238 220 S C 1.529 176.170 174.600 0.069 0.000 1.055 220 S CA 1.567 59.854 58.200 0.144 0.000 1.174 220 S CB -0.964 62.343 63.200 0.179 0.000 1.087 220 S HN 0.628 nan 8.310 nan 0.000 0.428 221 N N 2.356 121.092 118.700 0.060 0.000 2.061 221 N HA 0.003 4.743 4.740 -0.000 0.000 0.193 221 N C 1.412 176.927 175.510 0.008 0.000 1.030 221 N CA 1.636 54.707 53.050 0.034 0.000 0.856 221 N CB -0.934 37.575 38.487 0.036 0.000 1.023 221 N HN 0.929 nan 8.380 nan 0.000 0.424 222 G N 0.329 109.117 108.800 -0.020 0.000 2.330 222 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.125 222 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.125 222 G C -0.798 174.077 174.900 -0.041 0.000 1.060 222 G CA -0.557 44.520 45.100 -0.037 0.000 0.743 222 G HN 0.107 nan 8.290 nan 0.000 0.480 223 E N 0.461 120.621 120.200 -0.067 0.000 2.171 223 E HA 0.409 4.759 4.350 -0.000 0.000 0.271 223 E C -2.629 173.926 176.600 -0.074 0.000 0.916 223 E CA -1.814 54.557 56.400 -0.048 0.000 0.774 223 E CB 2.367 32.043 29.700 -0.040 0.000 1.128 223 E HN 0.104 nan 8.360 nan 0.000 0.403 224 P HA 0.008 nan 4.420 nan 0.000 0.268 224 P C -0.338 176.940 177.300 -0.036 0.000 1.204 224 P CA -0.470 62.650 63.100 0.033 0.000 0.768 224 P CB 0.034 31.829 31.700 0.159 0.000 0.842 225 I N 0.249 120.758 120.570 -0.101 0.000 3.398 225 I HA -0.222 3.947 4.170 -0.000 0.000 0.341 225 I C 1.341 177.447 176.117 -0.019 0.000 1.242 225 I CA 0.427 61.642 61.300 -0.141 0.000 1.442 225 I CB -1.621 36.326 38.000 -0.088 0.000 1.342 225 I HN 0.463 nan 8.210 nan 0.000 0.488 226 D N 5.424 125.815 120.400 -0.014 0.000 2.958 226 D HA -0.228 4.412 4.640 -0.000 0.000 0.309 226 D C 1.637 177.979 176.300 0.070 0.000 1.093 226 D CA 3.588 57.611 54.000 0.038 0.000 1.071 226 D CB -0.274 40.565 40.800 0.066 0.000 1.220 226 D HN 1.021 nan 8.370 nan 0.000 0.496 227 G N -1.465 107.399 108.800 0.107 0.000 3.859 227 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.198 227 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.198 227 G C -0.160 174.875 174.900 0.226 0.000 0.972 227 G CA 0.134 45.324 45.100 0.149 0.000 0.882 227 G HN 0.459 nan 8.290 nan 0.000 0.364 228 K N 1.153 121.667 120.400 0.189 0.000 2.413 228 K HA 0.682 5.002 4.320 -0.000 0.000 0.257 228 K C -1.179 175.489 176.600 0.112 0.000 0.946 228 K CA -0.649 55.722 56.287 0.140 0.000 0.823 228 K CB 1.325 33.878 32.500 0.089 0.000 1.109 228 K HN 0.003 nan 8.250 nan 0.000 0.427 229 L N 3.491 124.788 121.223 0.124 0.000 2.329 229 L HA 0.480 4.820 4.340 -0.000 0.000 0.279 229 L C -0.094 176.913 176.870 0.227 0.000 1.014 229 L CA -0.795 54.149 54.840 0.174 0.000 0.814 229 L CB 1.571 43.739 42.059 0.181 0.000 1.257 229 L HN 0.632 nan 8.230 nan 0.000 0.424 230 R N 3.206 123.817 120.500 0.185 0.000 2.410 230 R HA 0.644 4.984 4.340 -0.000 0.000 0.288 230 R C -1.122 175.321 176.300 0.238 0.000 1.051 230 R CA -0.054 56.122 56.100 0.127 0.000 1.021 230 R CB 0.735 31.072 30.300 0.062 0.000 1.032 230 R HN 0.432 nan 8.270 nan 0.000 0.481 231 F N -1.032 118.905 119.950 -0.022 0.000 2.746 231 F HA 0.365 4.892 4.527 -0.000 0.000 0.311 231 F C -1.392 174.391 175.800 -0.028 0.000 1.135 231 F CA -1.008 56.971 58.000 -0.034 0.000 0.954 231 F CB 0.967 39.946 39.000 -0.035 0.000 1.276 231 F HN 0.509 nan 8.300 nan 0.000 0.440 232 T N 0.664 115.245 114.554 0.045 0.000 2.829 232 T HA 0.678 5.028 4.350 -0.000 0.000 0.282 232 T C -0.496 174.245 174.700 0.070 0.000 0.990 232 T CA -0.755 61.306 62.100 -0.066 0.000 1.028 232 T CB 1.366 70.214 68.868 -0.034 0.000 0.951 232 T HN 0.764 nan 8.240 nan 0.000 0.460 233 V N 4.030 123.926 119.914 -0.029 0.000 2.585 233 V HA 0.238 4.358 4.120 -0.000 0.000 0.296 233 V C 1.512 177.633 176.094 0.045 0.000 1.035 233 V CA 0.012 62.353 62.300 0.070 0.000 1.084 233 V CB 0.583 32.397 31.823 -0.015 0.000 0.953 233 V HN 1.029 nan 8.190 nan 0.000 0.483 234 R N 2.709 123.250 120.500 0.069 0.000 2.419 234 R HA 0.277 4.617 4.340 -0.000 0.000 0.235 234 R C 0.289 176.580 176.300 -0.015 0.000 0.899 234 R CA 0.079 56.194 56.100 0.025 0.000 1.048 234 R CB 0.428 30.754 30.300 0.044 0.000 1.182 234 R HN 0.860 nan 8.270 nan 0.000 0.544 235 N N -0.693 117.989 118.700 -0.030 0.000 3.997 235 N HA 0.054 4.794 4.740 -0.000 0.000 0.209 235 N C -2.037 173.373 175.510 -0.166 0.000 1.108 235 N CA -0.282 52.682 53.050 -0.144 0.000 1.020 235 N CB 2.176 40.524 38.487 -0.232 0.000 1.628 235 N HN -0.183 nan 8.380 nan 0.000 0.588 236 V N 3.778 123.566 119.914 -0.210 0.000 2.350 236 V HA 0.328 4.448 4.120 -0.000 0.000 0.285 236 V C -0.335 175.636 176.094 -0.204 0.000 1.014 236 V CA -0.609 61.623 62.300 -0.114 0.000 0.831 236 V CB 1.033 32.842 31.823 -0.023 0.000 1.000 236 V HN 0.543 nan 8.190 nan 0.000 0.433 237 H N 2.951 122.027 119.070 0.010 0.000 3.008 237 H HA 0.213 4.769 4.556 -0.000 0.000 0.268 237 H C 0.332 175.603 175.328 -0.094 0.000 1.323 237 H CA -0.149 55.880 56.048 -0.031 0.000 1.401 237 H CB 0.616 30.378 29.762 0.001 0.000 1.556 237 H HN 0.474 nan 8.280 nan 0.000 0.502 238 T N 2.678 117.148 114.554 -0.141 0.000 2.794 238 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 238 T C 0.673 175.282 174.700 -0.152 0.000 0.949 238 T CA 0.051 61.938 62.100 -0.355 0.000 1.101 238 T CB 0.621 69.058 68.868 -0.718 0.000 0.905 238 T HN 0.620 nan 8.240 nan 0.000 0.516 239 T N 2.210 116.711 114.554 -0.089 0.000 4.307 239 T HA 0.451 4.801 4.350 -0.000 0.000 0.313 239 T C 0.962 175.667 174.700 0.009 0.000 0.710 239 T CA 0.570 62.655 62.100 -0.025 0.000 0.920 239 T CB -0.575 68.293 68.868 0.000 0.000 1.155 239 T HN 0.921 nan 8.240 nan 0.000 0.468 240 G N 5.665 114.475 108.800 0.018 0.000 4.982 240 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.351 240 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.351 240 G C 0.512 175.448 174.900 0.059 0.000 1.462 240 G CA 1.026 46.149 45.100 0.038 0.000 1.248 240 G HN 0.844 nan 8.290 nan 0.000 0.842 241 R N 0.204 120.740 120.500 0.059 0.000 2.601 241 R HA 0.577 4.917 4.340 -0.000 0.000 0.220 241 R C 0.843 177.207 176.300 0.106 0.000 1.329 241 R CA -0.400 55.746 56.100 0.077 0.000 1.043 241 R CB -0.851 29.487 30.300 0.063 0.000 1.807 241 R HN 0.494 nan 8.270 nan 0.000 0.537 242 V N 2.008 121.993 119.914 0.118 0.000 2.814 242 V HA -0.125 3.994 4.120 -0.000 0.000 0.298 242 V C 1.077 177.281 176.094 0.185 0.000 1.195 242 V CA 0.383 62.780 62.300 0.162 0.000 1.323 242 V CB -0.198 31.709 31.823 0.140 0.000 0.842 242 V HN 0.435 nan 8.190 nan 0.000 0.494 243 V N 5.738 125.806 119.914 0.257 0.000 2.963 243 V HA 0.396 4.516 4.120 -0.000 0.000 0.306 243 V C 0.526 176.782 176.094 0.269 0.000 1.077 243 V CA 0.823 63.270 62.300 0.245 0.000 1.124 243 V CB 1.785 33.825 31.823 0.362 0.000 0.987 243 V HN 1.055 nan 8.190 nan 0.000 0.487 244 S N 4.461 120.304 115.700 0.239 0.000 2.594 244 S HA 0.609 5.079 4.470 -0.000 0.000 0.296 244 S C -1.029 173.740 174.600 0.282 0.000 1.124 244 S CA -0.618 57.736 58.200 0.256 0.000 1.011 244 S CB 1.585 64.903 63.200 0.197 0.000 1.016 244 S HN 0.842 nan 8.310 nan 0.000 0.485 245 V N 4.368 124.453 119.914 0.286 0.000 2.465 245 V HA 0.388 4.508 4.120 -0.000 0.000 0.279 245 V C -0.097 176.140 176.094 0.238 0.000 1.045 245 V CA -0.483 61.979 62.300 0.271 0.000 0.938 245 V CB 1.603 33.642 31.823 0.361 0.000 0.986 245 V HN 0.868 nan 8.190 nan 0.000 0.467 246 D N 3.940 124.468 120.400 0.213 0.000 2.460 246 D HA 0.474 5.114 4.640 -0.000 0.000 0.232 246 D C 0.122 176.508 176.300 0.143 0.000 1.079 246 D CA 0.001 54.107 54.000 0.177 0.000 0.864 246 D CB 1.479 42.421 40.800 0.237 0.000 1.048 246 D HN 0.641 nan 8.370 nan 0.000 0.523 247 G N 1.023 109.866 108.800 0.071 0.000 2.537 247 G HA2 0.555 4.515 3.960 -0.000 0.000 0.323 247 G HA3 0.555 4.515 3.960 -0.000 0.000 0.323 247 G C -0.855 174.074 174.900 0.048 0.000 1.207 247 G CA -0.494 44.713 45.100 0.178 0.000 0.976 247 G HN 0.300 nan 8.290 nan 0.000 0.487 248 T N 0.195 114.841 114.554 0.155 0.000 2.921 248 T HA 0.357 4.707 4.350 -0.000 0.000 0.297 248 T C 0.373 175.095 174.700 0.037 0.000 1.013 248 T CA -0.666 61.452 62.100 0.030 0.000 0.990 248 T CB 1.076 69.951 68.868 0.011 0.000 1.023 248 T HN 0.175 nan 8.240 nan 0.000 0.447 249 L N 6.317 127.490 121.223 -0.084 0.000 2.653 249 L HA 0.303 4.643 4.340 -0.000 0.000 0.232 249 L C 1.494 178.271 176.870 -0.155 0.000 1.169 249 L CA 0.265 55.028 54.840 -0.129 0.000 0.951 249 L CB -1.807 40.059 42.059 -0.321 0.000 1.181 249 L HN 0.794 nan 8.230 nan 0.000 0.460 250 I N 0.000 120.507 120.570 -0.106 0.000 2.984 250 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 250 I CA 0.000 61.243 61.300 -0.095 0.000 1.566 250 I CB 0.000 37.968 38.000 -0.054 0.000 1.214 250 I HN 0.000 nan 8.210 nan 0.000 0.494