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 2bku_1_C DATA FIRST_RESID 9 DATA SEQUENCE VQFKLVLVGD GGTGKTTFVK RHLTGEFEKK YVPTLGVEVH PLVFHTNRGP DATA SEQUENCE IKFNVWDTAG QEKFGGLRDG YYIQAQCAII MFDVTSRVTY KNVPNWHRDL DATA SEQUENCE VRVCENIPIV LCGNKVDIKD RKVKAKSIVF HRKKNLQYYD ISAKSNYNFE DATA SEQUENCE KPFLWLARKL IGDPNLEFV 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 9 V HA 0.000 nan 4.120 nan 0.000 0.244 9 V C 0.000 175.870 176.094 -0.373 0.000 1.182 9 V CA 0.000 62.137 62.300 -0.271 0.000 1.235 9 V CB 0.000 31.723 31.823 -0.167 0.000 1.184 10 Q N 3.887 123.352 119.800 -0.558 0.000 2.389 10 Q HA 0.898 5.237 4.340 -0.001 0.000 0.277 10 Q C -2.038 173.529 176.000 -0.721 0.000 1.082 10 Q CA -0.841 54.673 55.803 -0.482 0.000 0.810 10 Q CB 3.110 31.718 28.738 -0.217 0.000 1.374 10 Q HN 0.396 nan 8.270 nan 0.000 0.422 11 F N 0.258 120.153 119.950 -0.092 0.000 2.565 11 F HA 0.464 4.990 4.527 -0.001 0.000 0.313 11 F C -0.188 175.715 175.800 0.172 0.000 1.091 11 F CA -0.930 57.082 58.000 0.021 0.000 0.915 11 F CB 2.390 41.389 39.000 -0.002 0.000 1.208 11 F HN 0.489 nan 8.300 nan 0.000 0.453 12 K N 3.459 124.074 120.400 0.359 0.000 2.312 12 K HA 0.530 4.849 4.320 -0.001 0.000 0.287 12 K C -1.415 175.389 176.600 0.341 0.000 1.062 12 K CA -0.356 56.118 56.287 0.311 0.000 0.934 12 K CB 0.726 33.297 32.500 0.118 0.000 1.027 12 K HN 0.783 nan 8.250 nan 0.000 0.478 13 L N 6.349 127.819 121.223 0.413 0.000 2.343 13 L HA 0.360 4.699 4.340 -0.001 0.000 0.278 13 L C -0.778 176.275 176.870 0.305 0.000 0.996 13 L CA -0.971 54.081 54.840 0.352 0.000 0.831 13 L CB 1.550 43.861 42.059 0.421 0.000 1.232 13 L HN 0.483 nan 8.230 nan 0.000 0.413 14 V N 3.197 123.227 119.914 0.193 0.000 2.465 14 V HA 0.519 4.638 4.120 -0.001 0.000 0.279 14 V C -0.588 175.583 176.094 0.127 0.000 1.045 14 V CA -0.670 61.752 62.300 0.203 0.000 0.938 14 V CB 1.515 33.438 31.823 0.166 0.000 0.986 14 V HN 0.676 nan 8.190 nan 0.000 0.467 15 L N 7.191 128.504 121.223 0.150 0.000 2.305 15 L HA 0.856 5.195 4.340 -0.001 0.000 0.284 15 L C -0.204 176.671 176.870 0.008 0.000 1.013 15 L CA -0.142 54.736 54.840 0.062 0.000 0.819 15 L CB 1.418 43.540 42.059 0.106 0.000 1.227 15 L HN 0.960 nan 8.230 nan 0.000 0.417 16 V N 2.021 121.863 119.914 -0.120 0.000 3.130 16 V HA 1.136 5.256 4.120 -0.001 0.000 0.310 16 V C -0.246 175.460 176.094 -0.645 0.000 1.158 16 V CA 0.061 62.171 62.300 -0.317 0.000 1.029 16 V CB 1.370 33.072 31.823 -0.202 0.000 1.057 16 V HN 1.271 nan 8.190 nan 0.000 0.436 17 G N 0.735 108.734 108.800 -1.334 0.000 2.350 17 G HA2 0.347 4.306 3.960 -0.001 0.000 0.305 17 G HA3 0.347 4.306 3.960 -0.001 0.000 0.305 17 G C -1.743 172.672 174.900 -0.808 0.000 1.479 17 G CA -0.685 43.642 45.100 -1.288 0.000 0.949 17 G HN 0.935 nan 8.290 nan 0.000 0.651 18 D N -0.020 120.304 120.400 -0.127 0.000 2.449 18 D HA 0.435 5.074 4.640 -0.001 0.000 0.236 18 D C 1.337 177.709 176.300 0.119 0.000 1.149 18 D CA 1.310 55.476 54.000 0.276 0.000 0.878 18 D CB 0.790 41.776 40.800 0.310 0.000 1.198 18 D HN 0.755 nan 8.370 nan 0.000 0.446 19 G N -0.225 108.690 108.800 0.192 0.000 2.432 19 G HA2 0.379 4.338 3.960 -0.001 0.000 0.239 19 G HA3 0.379 4.338 3.960 -0.001 0.000 0.239 19 G C 1.074 175.971 174.900 -0.005 0.000 1.291 19 G CA -0.015 45.190 45.100 0.174 0.000 0.863 19 G HN 0.797 nan 8.290 nan 0.000 0.560 20 G N 0.670 109.348 108.800 -0.203 0.000 2.162 20 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.260 20 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.260 20 G C 1.292 176.038 174.900 -0.256 0.000 0.976 20 G CA 1.386 46.123 45.100 -0.604 0.000 0.655 20 G HN 1.756 nan 8.290 nan 0.000 0.533 21 T N -2.352 112.137 114.554 -0.108 0.000 3.067 21 T HA 0.414 4.763 4.350 -0.001 0.000 0.261 21 T C 2.167 176.837 174.700 -0.051 0.000 1.110 21 T CA 1.571 63.635 62.100 -0.061 0.000 1.113 21 T CB 0.286 69.131 68.868 -0.038 0.000 0.917 21 T HN 2.205 nan 8.240 nan 0.000 0.499 22 G N 1.246 110.032 108.800 -0.024 0.000 2.151 22 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.156 22 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.156 22 G C 0.629 175.590 174.900 0.101 0.000 1.017 22 G CA 0.144 45.270 45.100 0.044 0.000 0.686 22 G HN 0.487 nan 8.290 nan 0.000 0.503 23 K N -0.355 120.090 120.400 0.074 0.000 2.001 23 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 23 K C 2.565 179.278 176.600 0.190 0.000 1.048 23 K CA 1.859 58.213 56.287 0.111 0.000 0.932 23 K CB -0.296 32.233 32.500 0.049 0.000 0.715 23 K HN 0.295 nan 8.250 nan 0.000 0.437 24 T N 0.961 115.604 114.554 0.148 0.000 2.708 24 T HA -0.121 4.228 4.350 -0.001 0.000 0.266 24 T C 1.973 176.754 174.700 0.136 0.000 1.037 24 T CA 1.836 64.017 62.100 0.136 0.000 1.146 24 T CB -0.433 68.498 68.868 0.105 0.000 0.865 24 T HN 0.283 nan 8.240 nan 0.000 0.435 25 T N 2.119 116.749 114.554 0.125 0.000 2.635 25 T HA -0.138 4.211 4.350 -0.001 0.000 0.267 25 T C 1.548 176.404 174.700 0.260 0.000 1.040 25 T CA 1.361 63.524 62.100 0.105 0.000 1.156 25 T CB -0.642 68.260 68.868 0.057 0.000 0.863 25 T HN 0.304 nan 8.240 nan 0.000 0.430 26 F N 1.792 121.846 119.950 0.173 0.000 2.065 26 F HA -0.166 4.361 4.527 -0.001 0.000 0.298 26 F C 2.321 178.311 175.800 0.317 0.000 1.112 26 F CA 0.903 59.060 58.000 0.262 0.000 1.212 26 F CB -0.798 38.296 39.000 0.157 0.000 0.975 26 F HN -0.067 nan 8.300 nan 0.000 0.476 27 V N 0.713 120.742 119.914 0.192 0.000 2.270 27 V HA -0.277 3.843 4.120 -0.001 0.000 0.245 27 V C 2.551 178.672 176.094 0.044 0.000 1.043 27 V CA 1.974 64.316 62.300 0.070 0.000 1.014 27 V CB -0.677 31.233 31.823 0.145 0.000 0.645 27 V HN 0.192 nan 8.190 nan 0.000 0.447 28 K N -0.016 120.413 120.400 0.048 0.000 2.074 28 K HA -0.185 4.134 4.320 -0.001 0.000 0.209 28 K C 2.257 178.876 176.600 0.031 0.000 1.048 28 K CA 1.319 57.596 56.287 -0.017 0.000 0.926 28 K CB -0.508 31.979 32.500 -0.021 0.000 0.713 28 K HN 0.312 nan 8.250 nan 0.000 0.444 29 R N 0.281 120.859 120.500 0.131 0.000 2.080 29 R HA -0.132 4.208 4.340 -0.001 0.000 0.236 29 R C 2.263 178.692 176.300 0.216 0.000 1.137 29 R CA 1.548 57.766 56.100 0.196 0.000 0.943 29 R CB -0.651 29.868 30.300 0.365 0.000 0.846 29 R HN 0.409 nan 8.270 nan 0.000 0.431 30 H N 0.015 119.165 119.070 0.134 0.000 2.387 30 H HA -0.133 4.422 4.556 -0.001 0.000 0.299 30 H C 1.770 177.035 175.328 -0.106 0.000 1.099 30 H CA 1.575 57.615 56.048 -0.014 0.000 1.315 30 H CB -0.056 29.476 29.762 -0.383 0.000 1.380 30 H HN 0.037 nan 8.280 nan 0.000 0.513 31 L N -0.145 121.070 121.223 -0.014 0.000 2.072 31 L HA -0.069 4.271 4.340 -0.001 0.000 0.205 31 L C 2.024 178.838 176.870 -0.092 0.000 1.079 31 L CA 2.163 56.939 54.840 -0.107 0.000 0.752 31 L CB -0.232 41.715 42.059 -0.187 0.000 0.906 31 L HN 0.489 nan 8.230 nan 0.000 0.436 32 T N -6.253 108.264 114.554 -0.060 0.000 3.041 32 T HA 0.366 4.715 4.350 -0.001 0.000 0.276 32 T C 1.290 175.972 174.700 -0.031 0.000 0.948 32 T CA 0.357 62.425 62.100 -0.054 0.000 0.885 32 T CB 0.452 69.281 68.868 -0.066 0.000 1.175 32 T HN 0.461 nan 8.240 nan 0.000 0.529 33 G N 1.458 110.251 108.800 -0.011 0.000 2.179 33 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 33 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 33 G C -0.263 174.639 174.900 0.003 0.000 0.977 33 G CA 0.196 45.282 45.100 -0.023 0.000 0.641 33 G HN 0.674 nan 8.290 nan 0.000 0.533 34 E N -0.413 119.800 120.200 0.022 0.000 2.227 34 E HA 0.491 4.840 4.350 -0.001 0.000 0.282 34 E C -0.745 175.917 176.600 0.104 0.000 1.015 34 E CA -0.915 55.512 56.400 0.046 0.000 0.823 34 E CB 1.005 30.709 29.700 0.007 0.000 1.081 34 E HN 0.207 nan 8.360 nan 0.000 0.396 35 F N 3.427 123.376 119.950 -0.001 0.000 2.375 35 F HA 0.164 4.691 4.527 -0.001 0.000 0.362 35 F C 0.216 176.036 175.800 0.033 0.000 1.129 35 F CA -0.814 57.201 58.000 0.025 0.000 1.154 35 F CB 0.552 39.561 39.000 0.015 0.000 1.205 35 F HN 0.302 nan 8.300 nan 0.000 0.513 36 E N 5.027 124.916 120.200 -0.518 0.000 2.344 36 E HA 0.124 4.473 4.350 -0.001 0.000 0.270 36 E C 0.187 176.365 176.600 -0.702 0.000 1.021 36 E CA 0.380 56.524 56.400 -0.428 0.000 0.887 36 E CB 1.038 30.593 29.700 -0.241 0.000 0.997 36 E HN 0.762 nan 8.360 nan 0.000 0.429 37 K N 2.713 122.930 120.400 -0.305 0.000 2.190 37 K HA 0.145 4.464 4.320 -0.001 0.000 0.202 37 K C 0.197 176.768 176.600 -0.049 0.000 1.045 37 K CA 0.072 56.275 56.287 -0.140 0.000 0.976 37 K CB 0.198 32.727 32.500 0.047 0.000 0.849 37 K HN 0.250 nan 8.250 nan 0.000 0.468 38 K N 1.586 121.970 120.400 -0.027 0.000 2.401 38 K HA -0.017 4.302 4.320 -0.001 0.000 0.278 38 K C -0.781 175.859 176.600 0.067 0.000 1.018 38 K CA 0.022 56.322 56.287 0.023 0.000 0.981 38 K CB 0.418 32.917 32.500 -0.002 0.000 0.933 38 K HN -0.018 nan 8.250 nan 0.000 0.477 39 Y N 3.799 124.085 120.300 -0.023 0.000 2.504 39 Y HA 0.168 4.717 4.550 -0.001 0.000 0.351 39 Y C -0.784 175.112 175.900 -0.006 0.000 0.988 39 Y CA -0.746 57.348 58.100 -0.011 0.000 1.239 39 Y CB 0.354 38.824 38.460 0.018 0.000 1.128 39 Y HN 0.118 nan 8.280 nan 0.000 0.525 40 V N 9.203 128.969 119.914 -0.247 0.000 2.334 40 V HA 0.479 4.598 4.120 -0.001 0.000 0.281 40 V C -1.812 174.017 176.094 -0.442 0.000 1.016 40 V CA -1.473 60.602 62.300 -0.374 0.000 0.832 40 V CB 0.482 32.194 31.823 -0.185 0.000 0.999 40 V HN 0.871 nan 8.190 nan 0.000 0.439 41 P HA 0.155 nan 4.420 nan 0.000 0.261 41 P C 0.353 177.510 177.300 -0.239 0.000 1.183 41 P CA 0.432 63.324 63.100 -0.346 0.000 0.761 41 P CB 0.207 31.795 31.700 -0.186 0.000 0.785 42 T N 3.158 117.685 114.554 -0.045 0.000 2.901 42 T HA 0.246 4.595 4.350 -0.001 0.000 0.301 42 T C 0.378 175.038 174.700 -0.066 0.000 1.012 42 T CA 0.392 62.464 62.100 -0.048 0.000 1.135 42 T CB 0.411 69.298 68.868 0.031 0.000 0.936 42 T HN 0.331 nan 8.240 nan 0.000 0.539 43 L N 4.283 125.438 121.223 -0.112 0.000 2.321 43 L HA 0.516 4.855 4.340 -0.001 0.000 0.272 43 L C 1.050 177.943 176.870 0.039 0.000 1.050 43 L CA 0.969 55.760 54.840 -0.082 0.000 0.893 43 L CB -0.671 41.283 42.059 -0.175 0.000 1.272 43 L HN 0.980 nan 8.230 nan 0.000 0.435 44 G N 3.144 112.035 108.800 0.151 0.000 5.356 44 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.309 44 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.309 44 G C -0.063 174.802 174.900 -0.058 0.000 1.451 44 G CA 0.202 45.429 45.100 0.212 0.000 0.978 44 G HN 1.028 nan 8.290 nan 0.000 0.771 45 V N 0.737 120.533 119.914 -0.197 0.000 3.023 45 V HA 0.631 4.750 4.120 -0.001 0.000 0.294 45 V C -1.671 174.247 176.094 -0.294 0.000 1.324 45 V CA -0.232 61.853 62.300 -0.359 0.000 0.979 45 V CB 1.942 33.299 31.823 -0.777 0.000 1.093 45 V HN 0.708 nan 8.190 nan 0.000 0.434 46 E N 3.701 123.734 120.200 -0.278 0.000 2.129 46 E HA 0.566 4.915 4.350 -0.001 0.000 0.268 46 E C -1.242 175.021 176.600 -0.562 0.000 0.900 46 E CA -0.519 55.654 56.400 -0.378 0.000 0.755 46 E CB 2.112 31.692 29.700 -0.201 0.000 1.117 46 E HN 0.566 nan 8.360 nan 0.000 0.410 47 V N 5.165 124.618 119.914 -0.768 0.000 2.383 47 V HA 0.260 4.380 4.120 -0.001 0.000 0.275 47 V C -0.263 175.403 176.094 -0.713 0.000 1.036 47 V CA -0.500 61.316 62.300 -0.807 0.000 0.889 47 V CB 0.738 31.910 31.823 -1.084 0.000 0.985 47 V HN 0.615 nan 8.190 nan 0.000 0.459 48 H N 5.175 124.139 119.070 -0.175 0.000 2.759 48 H HA 0.432 4.987 4.556 -0.001 0.000 0.354 48 H C -2.718 172.580 175.328 -0.050 0.000 1.074 48 H CA -1.879 54.108 56.048 -0.101 0.000 1.226 48 H CB 2.852 32.569 29.762 -0.076 0.000 1.648 48 H HN 0.391 nan 8.280 nan 0.000 0.529 49 P HA 0.254 nan 4.420 nan 0.000 0.285 49 P C -0.474 176.808 177.300 -0.030 0.000 1.259 49 P CA -0.403 62.720 63.100 0.038 0.000 0.794 49 P CB 1.464 33.166 31.700 0.004 0.000 0.940 50 L N 3.216 124.407 121.223 -0.054 0.000 2.341 50 L HA 0.497 4.837 4.340 -0.001 0.000 0.278 50 L C -0.265 176.415 176.870 -0.316 0.000 1.005 50 L CA -1.146 53.536 54.840 -0.264 0.000 0.818 50 L CB 2.290 44.116 42.059 -0.390 0.000 1.259 50 L HN 0.096 nan 8.230 nan 0.000 0.418 51 V N 2.977 122.583 119.914 -0.514 0.000 2.495 51 V HA 0.472 4.591 4.120 -0.001 0.000 0.298 51 V C -0.664 174.891 176.094 -0.899 0.000 1.031 51 V CA -0.488 61.495 62.300 -0.528 0.000 0.871 51 V CB 1.705 33.273 31.823 -0.426 0.000 0.988 51 V HN 0.386 nan 8.190 nan 0.000 0.432 52 F N 2.472 122.116 119.950 -0.510 0.000 2.467 52 F HA 0.513 5.039 4.527 -0.001 0.000 0.336 52 F C 0.238 175.665 175.800 -0.622 0.000 1.123 52 F CA -0.640 56.955 58.000 -0.675 0.000 0.964 52 F CB 1.425 39.796 39.000 -1.049 0.000 1.136 52 F HN 0.556 nan 8.300 nan 0.000 0.447 53 H N 0.300 119.301 119.070 -0.114 0.000 2.908 53 H HA 0.286 4.841 4.556 -0.001 0.000 0.269 53 H C 0.482 175.800 175.328 -0.016 0.000 1.303 53 H CA -0.739 55.276 56.048 -0.055 0.000 1.341 53 H CB -0.123 29.616 29.762 -0.039 0.000 1.519 53 H HN 0.579 nan 8.280 nan 0.000 0.505 54 T N -1.118 113.481 114.554 0.076 0.000 2.810 54 T HA -0.004 4.345 4.350 -0.001 0.000 0.277 54 T C 1.582 176.364 174.700 0.137 0.000 0.973 54 T CA -0.578 61.611 62.100 0.148 0.000 0.949 54 T CB 0.826 69.808 68.868 0.191 0.000 1.075 54 T HN 0.767 nan 8.240 nan 0.000 0.537 55 N N 0.139 118.926 118.700 0.146 0.000 2.453 55 N HA -0.115 4.624 4.740 -0.001 0.000 0.183 55 N C 0.912 176.471 175.510 0.081 0.000 1.041 55 N CA 0.301 53.413 53.050 0.103 0.000 0.900 55 N CB -0.028 38.516 38.487 0.095 0.000 0.961 55 N HN 0.539 nan 8.380 nan 0.000 0.443 56 R N 1.065 121.619 120.500 0.088 0.000 3.311 56 R HA 0.264 4.603 4.340 -0.001 0.000 0.332 56 R C 0.351 176.686 176.300 0.059 0.000 1.317 56 R CA 0.131 56.272 56.100 0.068 0.000 1.192 56 R CB 0.537 30.878 30.300 0.069 0.000 1.454 56 R HN 0.323 nan 8.270 nan 0.000 0.605 57 G N 2.006 110.839 108.800 0.055 0.000 2.828 57 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.463 57 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.463 57 G C -2.848 172.067 174.900 0.027 0.000 1.394 57 G CA -1.200 43.923 45.100 0.038 0.000 0.862 57 G HN 0.135 nan 8.290 nan 0.000 0.540 58 P HA 0.620 nan 4.420 nan 0.000 0.282 58 P C -0.120 177.141 177.300 -0.066 0.000 1.249 58 P CA -0.409 62.649 63.100 -0.070 0.000 0.806 58 P CB 0.846 32.481 31.700 -0.108 0.000 0.984 59 I N 1.812 122.336 120.570 -0.077 0.000 2.465 59 I HA 0.405 4.574 4.170 -0.001 0.000 0.291 59 I C 0.311 176.352 176.117 -0.127 0.000 1.014 59 I CA -0.880 60.381 61.300 -0.066 0.000 1.093 59 I CB 2.079 40.096 38.000 0.029 0.000 1.267 59 I HN 0.193 nan 8.210 nan 0.000 0.431 60 K N 5.978 126.263 120.400 -0.192 0.000 2.274 60 K HA 0.529 4.849 4.320 -0.001 0.000 0.262 60 K C -1.670 174.828 176.600 -0.170 0.000 0.961 60 K CA -0.416 55.781 56.287 -0.151 0.000 0.833 60 K CB 1.065 33.489 32.500 -0.126 0.000 1.102 60 K HN 0.316 nan 8.250 nan 0.000 0.436 61 F N 3.252 123.294 119.950 0.154 0.000 2.361 61 F HA 0.295 4.821 4.527 -0.001 0.000 0.364 61 F C 0.256 176.165 175.800 0.181 0.000 1.117 61 F CA -0.924 57.224 58.000 0.246 0.000 1.071 61 F CB 1.167 40.361 39.000 0.323 0.000 1.188 61 F HN 0.412 nan 8.300 nan 0.000 0.464 62 N N 3.591 122.513 118.700 0.370 0.000 2.421 62 N HA 0.097 4.836 4.740 -0.001 0.000 0.260 62 N C -0.576 175.209 175.510 0.458 0.000 1.173 62 N CA 0.022 53.271 53.050 0.331 0.000 0.960 62 N CB 1.146 39.830 38.487 0.329 0.000 1.273 62 N HN 0.212 nan 8.380 nan 0.000 0.497 63 V N 2.933 123.048 119.914 0.335 0.000 2.427 63 V HA 0.064 4.183 4.120 -0.001 0.000 0.268 63 V C -0.140 176.109 176.094 0.257 0.000 1.046 63 V CA -0.490 62.018 62.300 0.347 0.000 0.970 63 V CB 0.001 31.981 31.823 0.262 0.000 1.001 63 V HN 0.498 nan 8.190 nan 0.000 0.476 64 W N 3.481 124.843 121.300 0.102 0.000 2.316 64 W HA 0.364 5.023 4.660 -0.001 0.000 0.339 64 W C 0.261 176.789 176.519 0.015 0.000 1.002 64 W CA -1.074 56.288 57.345 0.029 0.000 1.465 64 W CB 0.453 29.950 29.460 0.062 0.000 1.300 64 W HN 0.537 nan 8.180 nan 0.000 0.378 65 D N 3.044 123.496 120.400 0.088 0.000 2.422 65 D HA 0.084 4.723 4.640 -0.001 0.000 0.227 65 D C 0.424 176.736 176.300 0.021 0.000 1.190 65 D CA 0.058 54.105 54.000 0.078 0.000 0.905 65 D CB 0.516 41.363 40.800 0.079 0.000 1.034 65 D HN 0.217 nan 8.370 nan 0.000 0.507 66 T N 0.636 115.231 114.554 0.069 0.000 2.899 66 T HA 0.652 5.002 4.350 -0.001 0.000 0.284 66 T C 0.445 175.210 174.700 0.108 0.000 1.004 66 T CA -0.941 61.200 62.100 0.068 0.000 1.043 66 T CB 1.439 70.454 68.868 0.244 0.000 1.013 66 T HN 0.362 nan 8.240 nan 0.000 0.518 67 A N 1.196 124.117 122.820 0.169 0.000 2.440 67 A HA 0.570 4.889 4.320 -0.001 0.000 0.251 67 A C 1.458 179.204 177.584 0.271 0.000 1.089 67 A CA -0.174 51.999 52.037 0.226 0.000 0.779 67 A CB -0.192 18.982 19.000 0.291 0.000 1.022 67 A HN 1.181 nan 8.150 nan 0.000 0.492 68 G N 0.737 109.692 108.800 0.258 0.000 2.595 68 G HA2 0.097 4.057 3.960 -0.001 0.000 0.213 68 G HA3 0.097 4.057 3.960 -0.001 0.000 0.213 68 G C 0.659 175.786 174.900 0.379 0.000 1.141 68 G CA 0.030 45.311 45.100 0.301 0.000 0.806 68 G HN 0.748 nan 8.290 nan 0.000 0.530 69 Q N 0.556 120.559 119.800 0.338 0.000 2.286 69 Q HA 0.137 4.476 4.340 -0.001 0.000 0.257 69 Q C 0.951 177.039 176.000 0.148 0.000 0.941 69 Q CA -0.463 55.485 55.803 0.242 0.000 0.912 69 Q CB 1.451 30.337 28.738 0.246 0.000 1.192 69 Q HN 0.173 nan 8.270 nan 0.000 0.410 70 E N 3.683 123.928 120.200 0.075 0.000 2.086 70 E HA -0.267 4.082 4.350 -0.001 0.000 0.200 70 E C 0.955 177.517 176.600 -0.063 0.000 1.012 70 E CA 1.739 58.153 56.400 0.023 0.000 0.812 70 E CB 0.241 29.935 29.700 -0.010 0.000 0.743 70 E HN 0.540 nan 8.360 nan 0.000 0.453 71 K N -0.647 119.610 120.400 -0.238 0.000 2.077 71 K HA -0.188 4.131 4.320 -0.001 0.000 0.213 71 K C 1.632 178.027 176.600 -0.343 0.000 1.051 71 K CA 1.695 57.709 56.287 -0.455 0.000 0.929 71 K CB -0.348 31.563 32.500 -0.982 0.000 0.715 71 K HN 0.149 nan 8.250 nan 0.000 0.451 72 F N -0.129 119.878 119.950 0.096 0.000 2.730 72 F HA 0.253 4.780 4.527 -0.001 0.000 0.295 72 F C 1.750 177.636 175.800 0.143 0.000 1.143 72 F CA -0.619 57.442 58.000 0.101 0.000 1.367 72 F CB -0.250 38.802 39.000 0.086 0.000 0.970 72 F HN -0.005 nan 8.300 nan 0.000 0.514 73 G N 0.356 109.306 108.800 0.250 0.000 2.462 73 G HA2 0.118 4.077 3.960 -0.001 0.000 0.220 73 G HA3 0.118 4.077 3.960 -0.001 0.000 0.220 73 G C 1.532 176.611 174.900 0.299 0.000 1.121 73 G CA 0.781 46.035 45.100 0.256 0.000 0.758 73 G HN 0.709 nan 8.290 nan 0.000 0.559 74 G N 0.188 109.138 108.800 0.250 0.000 2.583 74 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.292 74 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.292 74 G C 1.037 175.958 174.900 0.036 0.000 1.203 74 G CA 0.355 45.602 45.100 0.244 0.000 0.987 74 G HN 0.647 nan 8.290 nan 0.000 0.554 75 L N 1.434 122.506 121.223 -0.252 0.000 2.552 75 L HA 0.152 4.491 4.340 -0.001 0.000 0.227 75 L C 2.092 178.621 176.870 -0.569 0.000 1.146 75 L CA 1.323 55.823 54.840 -0.566 0.000 0.858 75 L CB -0.482 41.047 42.059 -0.884 0.000 0.969 75 L HN 0.718 nan 8.230 nan 0.000 0.451 76 R N 0.368 120.658 120.500 -0.349 0.000 3.934 76 R HA -0.291 4.048 4.340 -0.001 0.000 0.384 76 R C 1.180 177.219 176.300 -0.436 0.000 0.241 76 R CA 1.775 57.801 56.100 -0.124 0.000 1.241 76 R CB -1.477 28.777 30.300 -0.076 0.000 0.999 76 R HN 0.435 nan 8.270 nan 0.000 0.562 77 D N 1.174 121.233 120.400 -0.568 0.000 2.378 77 D HA -0.016 4.623 4.640 -0.001 0.000 0.222 77 D C 1.637 177.513 176.300 -0.707 0.000 0.980 77 D CA 1.314 54.648 54.000 -1.109 0.000 0.907 77 D CB -0.763 39.762 40.800 -0.458 0.000 0.899 77 D HN 0.615 nan 8.370 nan 0.000 0.527 78 G N 0.337 108.833 108.800 -0.506 0.000 2.469 78 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.220 78 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.220 78 G C 1.092 175.799 174.900 -0.321 0.000 1.136 78 G CA 0.698 45.567 45.100 -0.386 0.000 0.759 78 G HN 0.294 nan 8.290 nan 0.000 0.562 79 Y N -0.173 120.020 120.300 -0.179 0.000 2.497 79 Y HA 0.007 4.556 4.550 -0.001 0.000 0.292 79 Y C 2.270 178.137 175.900 -0.054 0.000 1.137 79 Y CA 0.050 58.113 58.100 -0.061 0.000 1.285 79 Y CB -0.450 38.123 38.460 0.188 0.000 0.991 79 Y HN 0.265 nan 8.280 nan 0.000 0.556 80 Y N -0.456 119.872 120.300 0.047 0.000 2.516 80 Y HA 0.067 4.616 4.550 -0.001 0.000 0.291 80 Y C 1.080 176.931 175.900 -0.081 0.000 1.131 80 Y CA -1.056 57.038 58.100 -0.009 0.000 1.281 80 Y CB -1.178 37.304 38.460 0.036 0.000 1.013 80 Y HN -0.026 nan 8.280 nan 0.000 0.554 81 I N 2.418 122.995 120.570 0.011 0.000 2.828 81 I HA -0.215 3.955 4.170 -0.001 0.000 0.292 81 I C 0.800 176.869 176.117 -0.079 0.000 1.206 81 I CA 0.792 62.072 61.300 -0.034 0.000 1.420 81 I CB 0.306 38.268 38.000 -0.063 0.000 1.368 81 I HN 0.316 nan 8.210 nan 0.000 0.556 82 Q N 2.283 122.064 119.800 -0.031 0.000 2.324 82 Q HA -0.211 4.128 4.340 -0.001 0.000 0.200 82 Q C 0.246 176.234 176.000 -0.021 0.000 0.645 82 Q CA 1.073 56.860 55.803 -0.027 0.000 1.377 82 Q CB -1.553 27.159 28.738 -0.042 0.000 1.486 82 Q HN 0.862 nan 8.270 nan 0.000 0.796 83 A N 0.916 123.720 122.820 -0.027 0.000 2.524 83 A HA 0.172 4.492 4.320 -0.001 0.000 0.250 83 A C 1.147 178.771 177.584 0.067 0.000 1.078 83 A CA 0.565 52.606 52.037 0.008 0.000 0.761 83 A CB 0.213 19.222 19.000 0.016 0.000 1.012 83 A HN 0.334 nan 8.150 nan 0.000 0.500 84 Q N 0.409 120.285 119.800 0.127 0.000 2.408 84 Q HA 0.187 4.527 4.340 -0.001 0.000 0.205 84 Q C 0.274 176.346 176.000 0.120 0.000 0.919 84 Q CA 0.844 56.736 55.803 0.148 0.000 0.932 84 Q CB 0.157 29.052 28.738 0.262 0.000 1.058 84 Q HN 0.997 nan 8.270 nan 0.000 0.517 85 C N -3.786 115.594 119.300 0.134 0.000 3.275 85 C HA 0.933 5.392 4.460 -0.001 0.000 0.340 85 C C -1.388 173.662 174.990 0.099 0.000 1.366 85 C CA -1.055 58.034 59.018 0.118 0.000 1.227 85 C CB 1.031 28.861 27.740 0.150 0.000 1.512 85 C HN 0.131 nan 8.230 nan 0.000 0.461 86 A N 0.523 123.384 122.820 0.069 0.000 2.606 86 A HA 0.897 5.216 4.320 -0.001 0.000 0.293 86 A C -1.544 176.036 177.584 -0.008 0.000 1.082 86 A CA -0.570 51.480 52.037 0.022 0.000 0.685 86 A CB 1.126 20.106 19.000 -0.034 0.000 1.284 86 A HN 1.115 nan 8.150 nan 0.000 0.408 87 I N 1.638 122.181 120.570 -0.045 0.000 2.418 87 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 87 I C -0.886 175.182 176.117 -0.081 0.000 1.008 87 I CA -0.338 60.906 61.300 -0.094 0.000 1.104 87 I CB 1.631 39.528 38.000 -0.171 0.000 1.264 87 I HN 0.481 nan 8.210 nan 0.000 0.438 88 I N 6.686 127.229 120.570 -0.043 0.000 2.315 88 I HA 0.375 4.545 4.170 -0.001 0.000 0.291 88 I C -0.151 175.944 176.117 -0.037 0.000 1.006 88 I CA -0.222 61.057 61.300 -0.036 0.000 1.265 88 I CB 1.443 39.500 38.000 0.095 0.000 1.387 88 I HN 0.519 nan 8.210 nan 0.000 0.475 89 M N 8.061 127.590 119.600 -0.119 0.000 2.364 89 M HA 0.550 5.030 4.480 -0.001 0.000 0.334 89 M C -1.249 175.065 176.300 0.024 0.000 1.107 89 M CA -0.591 54.643 55.300 -0.110 0.000 0.988 89 M CB 1.571 34.050 32.600 -0.201 0.000 1.673 89 M HN 0.520 nan 8.290 nan 0.000 0.441 90 F N 0.935 120.866 119.950 -0.031 0.000 2.611 90 F HA 0.684 5.211 4.527 -0.001 0.000 0.324 90 F C -1.110 174.707 175.800 0.029 0.000 1.061 90 F CA -1.124 56.894 58.000 0.029 0.000 0.954 90 F CB 0.971 40.055 39.000 0.141 0.000 1.301 90 F HN 0.388 nan 8.300 nan 0.000 0.482 91 D N 1.610 122.109 120.400 0.165 0.000 2.359 91 D HA 0.237 4.877 4.640 -0.001 0.000 0.230 91 D C 0.852 177.247 176.300 0.158 0.000 1.118 91 D CA -0.339 53.686 54.000 0.043 0.000 0.844 91 D CB 1.948 42.780 40.800 0.053 0.000 1.059 91 D HN 0.462 nan 8.370 nan 0.000 0.493 92 V N 3.410 123.330 119.914 0.010 0.000 2.688 92 V HA -0.181 3.939 4.120 -0.001 0.000 0.256 92 V C 2.219 178.369 176.094 0.093 0.000 1.084 92 V CA 1.660 64.020 62.300 0.101 0.000 1.103 92 V CB -0.451 31.366 31.823 -0.010 0.000 0.688 92 V HN 0.617 nan 8.190 nan 0.000 0.480 93 T N -1.172 113.419 114.554 0.060 0.000 3.118 93 T HA 0.017 4.367 4.350 -0.001 0.000 0.260 93 T C 0.869 175.607 174.700 0.064 0.000 1.139 93 T CA 1.008 63.136 62.100 0.047 0.000 1.085 93 T CB -0.074 68.811 68.868 0.027 0.000 0.934 93 T HN 0.400 nan 8.240 nan 0.000 0.518 94 S N 0.194 115.955 115.700 0.102 0.000 2.746 94 S HA 0.375 4.844 4.470 -0.001 0.000 0.273 94 S C 0.777 175.462 174.600 0.141 0.000 1.172 94 S CA -0.876 57.385 58.200 0.102 0.000 1.116 94 S CB 0.527 63.781 63.200 0.090 0.000 1.057 94 S HN 0.193 nan 8.310 nan 0.000 0.483 95 R N 2.333 122.898 120.500 0.110 0.000 2.119 95 R HA -0.098 4.242 4.340 -0.001 0.000 0.246 95 R C 2.152 178.523 176.300 0.119 0.000 1.146 95 R CA 1.718 57.887 56.100 0.115 0.000 0.962 95 R CB -0.814 29.530 30.300 0.073 0.000 0.863 95 R HN 0.525 nan 8.270 nan 0.000 0.442 96 V N 1.308 121.275 119.914 0.089 0.000 2.392 96 V HA -0.269 3.850 4.120 -0.001 0.000 0.249 96 V C 2.233 178.380 176.094 0.088 0.000 1.059 96 V CA 2.562 64.902 62.300 0.067 0.000 1.051 96 V CB -0.588 31.269 31.823 0.057 0.000 0.658 96 V HN 0.704 nan 8.190 nan 0.000 0.455 97 T N -2.801 111.842 114.554 0.148 0.000 2.962 97 T HA -0.241 4.108 4.350 -0.001 0.000 0.270 97 T C 1.785 176.600 174.700 0.192 0.000 1.088 97 T CA 1.843 64.069 62.100 0.210 0.000 1.127 97 T CB -0.554 68.462 68.868 0.247 0.000 0.883 97 T HN 0.649 nan 8.240 nan 0.000 0.493 98 Y N 1.463 121.738 120.300 -0.041 0.000 2.397 98 Y HA 0.348 4.897 4.550 -0.002 0.000 0.292 98 Y C 2.366 178.109 175.900 -0.263 0.000 1.115 98 Y CA 0.522 58.391 58.100 -0.385 0.000 1.208 98 Y CB -0.112 38.007 38.460 -0.568 0.000 1.046 98 Y HN 0.074 nan 8.280 nan 0.000 0.552 99 K N 0.404 120.686 120.400 -0.197 0.000 2.147 99 K HA -0.182 4.137 4.320 -0.001 0.000 0.205 99 K C 1.195 177.633 176.600 -0.271 0.000 1.049 99 K CA 1.848 57.993 56.287 -0.236 0.000 0.936 99 K CB -0.232 32.219 32.500 -0.082 0.000 0.722 99 K HN 0.500 nan 8.250 nan 0.000 0.446 100 N N -0.446 118.153 118.700 -0.168 0.000 2.412 100 N HA -0.048 4.692 4.740 -0.001 0.000 0.184 100 N C 1.275 176.710 175.510 -0.124 0.000 1.101 100 N CA -0.160 52.803 53.050 -0.145 0.000 0.881 100 N CB 0.458 38.941 38.487 -0.007 0.000 0.969 100 N HN -0.085 nan 8.380 nan 0.000 0.459 101 V N 2.036 121.808 119.914 -0.237 0.000 2.282 101 V HA -0.181 3.938 4.120 -0.001 0.000 0.249 101 V C -0.743 175.074 176.094 -0.462 0.000 1.057 101 V CA 1.944 64.093 62.300 -0.253 0.000 1.032 101 V CB -1.075 30.402 31.823 -0.577 0.000 0.645 101 V HN 0.229 nan 8.190 nan 0.000 0.447 102 P HA -0.124 nan 4.420 nan 0.000 0.217 102 P C 1.327 178.513 177.300 -0.189 0.000 1.148 102 P CA 1.386 64.116 63.100 -0.617 0.000 0.828 102 P CB -0.144 31.282 31.700 -0.456 0.000 0.783 103 N N -1.681 116.884 118.700 -0.226 0.000 2.142 103 N HA -0.139 4.600 4.740 -0.001 0.000 0.186 103 N C 1.708 177.116 175.510 -0.170 0.000 1.023 103 N CA 1.164 54.077 53.050 -0.228 0.000 0.852 103 N CB -0.773 37.484 38.487 -0.382 0.000 0.998 103 N HN 0.325 nan 8.380 nan 0.000 0.424 104 W N 0.800 122.080 121.300 -0.034 0.000 2.358 104 W HA -0.135 4.524 4.660 -0.001 0.000 0.303 104 W C 2.532 179.064 176.519 0.021 0.000 1.208 104 W CA 0.995 58.347 57.345 0.012 0.000 1.274 104 W CB -0.715 28.750 29.460 0.007 0.000 1.138 104 W HN 0.317 nan 8.180 nan 0.000 0.515 105 H N 0.261 119.435 119.070 0.173 0.000 2.353 105 H HA -0.113 4.443 4.556 -0.001 0.000 0.300 105 H C 2.425 177.833 175.328 0.134 0.000 1.090 105 H CA 2.303 58.456 56.048 0.176 0.000 1.327 105 H CB -0.136 29.820 29.762 0.325 0.000 1.383 105 H HN -0.079 nan 8.280 nan 0.000 0.508 106 R N 0.261 120.864 120.500 0.173 0.000 2.097 106 R HA -0.158 4.182 4.340 -0.001 0.000 0.236 106 R C 1.455 177.781 176.300 0.043 0.000 1.135 106 R CA 2.209 58.366 56.100 0.095 0.000 0.934 106 R CB -0.259 30.084 30.300 0.070 0.000 0.846 106 R HN 0.433 nan 8.270 nan 0.000 0.431 107 D N 0.616 121.061 120.400 0.075 0.000 2.221 107 D HA -0.162 4.477 4.640 -0.001 0.000 0.204 107 D C 1.973 178.406 176.300 0.222 0.000 0.982 107 D CA 0.808 54.903 54.000 0.158 0.000 0.857 107 D CB -0.147 40.788 40.800 0.224 0.000 0.934 107 D HN 0.296 nan 8.370 nan 0.000 0.475 108 L N 0.559 121.802 121.223 0.033 0.000 1.976 108 L HA -0.153 4.186 4.340 -0.001 0.000 0.209 108 L C 2.547 179.375 176.870 -0.071 0.000 1.071 108 L CA 1.156 55.895 54.840 -0.168 0.000 0.746 108 L CB -0.385 41.493 42.059 -0.302 0.000 0.890 108 L HN 0.043 nan 8.230 nan 0.000 0.432 109 V N -3.112 116.719 119.914 -0.139 0.000 2.809 109 V HA -0.155 3.964 4.120 -0.001 0.000 0.256 109 V C 2.304 178.391 176.094 -0.012 0.000 1.080 109 V CA 1.092 63.331 62.300 -0.102 0.000 1.102 109 V CB -0.831 30.897 31.823 -0.159 0.000 0.705 109 V HN 0.378 nan 8.190 nan 0.000 0.475 110 R N 0.022 120.534 120.500 0.020 0.000 2.189 110 R HA 0.028 4.368 4.340 -0.001 0.000 0.223 110 R C 1.986 178.318 176.300 0.054 0.000 1.092 110 R CA 1.482 57.606 56.100 0.040 0.000 0.989 110 R CB -0.153 30.176 30.300 0.048 0.000 0.876 110 R HN 0.584 nan 8.270 nan 0.000 0.457 111 V N -0.976 118.989 119.914 0.086 0.000 2.908 111 V HA 0.011 4.130 4.120 -0.001 0.000 0.240 111 V C 0.666 176.803 176.094 0.072 0.000 1.117 111 V CA 0.493 62.852 62.300 0.097 0.000 1.133 111 V CB 0.778 32.715 31.823 0.190 0.000 0.857 111 V HN 0.196 nan 8.190 nan 0.000 0.478 112 C N 2.038 121.372 119.300 0.057 0.000 2.184 112 C HA 0.324 4.784 4.460 -0.001 0.000 0.328 112 C C 1.843 176.841 174.990 0.014 0.000 1.081 112 C CA -0.705 58.331 59.018 0.031 0.000 1.533 112 C CB -0.439 27.312 27.740 0.017 0.000 1.905 112 C HN 0.665 nan 8.230 nan 0.000 0.439 113 E N 2.969 123.182 120.200 0.021 0.000 2.045 113 E HA -0.279 4.070 4.350 -0.001 0.000 0.212 113 E C 0.762 177.374 176.600 0.020 0.000 1.039 113 E CA 1.558 57.970 56.400 0.020 0.000 0.860 113 E CB 0.015 29.729 29.700 0.023 0.000 0.776 113 E HN 0.841 nan 8.360 nan 0.000 0.467 114 N N -0.024 118.692 118.700 0.027 0.000 2.690 114 N HA 0.262 5.001 4.740 -0.001 0.000 0.255 114 N C -0.939 174.596 175.510 0.041 0.000 1.195 114 N CA -0.392 52.679 53.050 0.035 0.000 0.790 114 N CB 0.505 39.012 38.487 0.034 0.000 1.216 114 N HN 0.256 nan 8.380 nan 0.000 0.528 115 I N -0.730 119.868 120.570 0.047 0.000 2.846 115 I HA 0.752 4.921 4.170 -0.001 0.000 0.307 115 I C -2.554 173.619 176.117 0.094 0.000 1.053 115 I CA -2.541 58.794 61.300 0.058 0.000 1.050 115 I CB 2.001 40.031 38.000 0.050 0.000 1.239 115 I HN 0.138 nan 8.210 nan 0.000 0.439 116 P HA 0.479 nan 4.420 nan 0.000 0.280 116 P C -0.995 176.449 177.300 0.239 0.000 1.244 116 P CA 0.052 63.284 63.100 0.220 0.000 0.784 116 P CB 1.324 33.121 31.700 0.163 0.000 0.913 117 I N 2.125 122.852 120.570 0.262 0.000 2.569 117 I HA 0.301 4.470 4.170 -0.001 0.000 0.290 117 I C -0.397 175.751 176.117 0.052 0.000 1.088 117 I CA -1.201 60.192 61.300 0.155 0.000 1.047 117 I CB 2.575 40.673 38.000 0.163 0.000 1.237 117 I HN 0.003 nan 8.210 nan 0.000 0.421 118 V N 5.958 125.860 119.914 -0.019 0.000 2.483 118 V HA 0.398 4.517 4.120 -0.001 0.000 0.295 118 V C -0.397 175.652 176.094 -0.075 0.000 1.035 118 V CA -0.732 61.469 62.300 -0.165 0.000 0.896 118 V CB 1.961 33.680 31.823 -0.173 0.000 0.986 118 V HN 0.414 nan 8.190 nan 0.000 0.447 119 L N 5.306 126.504 121.223 -0.043 0.000 2.272 119 L HA 0.598 4.937 4.340 -0.001 0.000 0.289 119 L C -0.489 176.393 176.870 0.020 0.000 1.032 119 L CA 0.271 55.196 54.840 0.141 0.000 0.810 119 L CB 0.769 43.055 42.059 0.378 0.000 1.205 119 L HN 0.792 nan 8.230 nan 0.000 0.422 120 C N 3.960 123.222 119.300 -0.064 0.000 2.319 120 C HA 0.727 5.187 4.460 -0.001 0.000 0.323 120 C C 0.778 175.471 174.990 -0.495 0.000 1.277 120 C CA -0.924 57.889 59.018 -0.342 0.000 1.517 120 C CB 0.676 28.155 27.740 -0.436 0.000 2.206 120 C HN 0.989 nan 8.230 nan 0.000 0.486 121 G N 3.128 111.551 108.800 -0.628 0.000 2.393 121 G HA2 0.355 4.314 3.960 -0.001 0.000 0.311 121 G HA3 0.355 4.314 3.960 -0.001 0.000 0.311 121 G C -0.341 174.230 174.900 -0.548 0.000 1.067 121 G CA 0.050 44.517 45.100 -1.054 0.000 1.000 121 G HN 0.733 nan 8.290 nan 0.000 0.422 122 N N 1.322 119.725 118.700 -0.495 0.000 2.476 122 N HA 0.270 5.009 4.740 -0.001 0.000 0.275 122 N C 0.656 176.076 175.510 -0.150 0.000 1.190 122 N CA -0.482 52.413 53.050 -0.258 0.000 0.977 122 N CB 0.505 38.861 38.487 -0.218 0.000 1.200 122 N HN 0.531 nan 8.380 nan 0.000 0.515 123 K N -0.595 119.771 120.400 -0.057 0.000 3.251 123 K HA -0.122 4.197 4.320 -0.001 0.000 0.282 123 K C 0.791 177.366 176.600 -0.041 0.000 1.201 123 K CA 0.742 57.017 56.287 -0.019 0.000 0.827 123 K CB -2.510 29.985 32.500 -0.009 0.000 1.286 123 K HN 0.443 nan 8.250 nan 0.000 0.503 124 V N -1.291 118.585 119.914 -0.063 0.000 3.078 124 V HA -0.207 3.912 4.120 -0.001 0.000 0.265 124 V C 2.133 178.160 176.094 -0.111 0.000 1.122 124 V CA 1.904 64.146 62.300 -0.097 0.000 1.141 124 V CB -0.366 31.370 31.823 -0.146 0.000 0.735 124 V HN 0.426 nan 8.190 nan 0.000 0.498 125 D N 0.943 121.297 120.400 -0.077 0.000 2.219 125 D HA -0.101 4.538 4.640 -0.001 0.000 0.205 125 D C 1.015 177.283 176.300 -0.053 0.000 0.970 125 D CA 0.495 54.452 54.000 -0.072 0.000 0.851 125 D CB -0.188 40.583 40.800 -0.049 0.000 0.943 125 D HN 0.538 nan 8.370 nan 0.000 0.488 126 I N 1.196 121.746 120.570 -0.035 0.000 2.692 126 I HA -0.078 4.091 4.170 -0.001 0.000 0.284 126 I C 1.709 177.809 176.117 -0.028 0.000 1.159 126 I CA -0.472 60.815 61.300 -0.021 0.000 1.423 126 I CB 1.127 39.124 38.000 -0.005 0.000 1.380 126 I HN -0.181 nan 8.210 nan 0.000 0.580 127 K N 4.859 125.246 120.400 -0.021 0.000 1.965 127 K HA -0.176 4.143 4.320 -0.001 0.000 0.218 127 K C 0.352 176.940 176.600 -0.020 0.000 1.048 127 K CA 1.663 57.936 56.287 -0.023 0.000 0.960 127 K CB -0.194 32.297 32.500 -0.016 0.000 0.732 127 K HN 0.723 nan 8.250 nan 0.000 0.444 128 D N 1.376 121.770 120.400 -0.011 0.000 2.380 128 D HA 0.063 4.702 4.640 -0.001 0.000 0.230 128 D C -0.672 175.625 176.300 -0.005 0.000 1.154 128 D CA -0.177 53.818 54.000 -0.008 0.000 0.859 128 D CB 0.361 41.159 40.800 -0.003 0.000 1.045 128 D HN 0.098 nan 8.370 nan 0.000 0.495 129 R N 1.732 122.227 120.500 -0.009 0.000 2.623 129 R HA 0.079 4.418 4.340 -0.001 0.000 0.271 129 R C 1.163 177.467 176.300 0.006 0.000 1.043 129 R CA -0.250 55.849 56.100 -0.001 0.000 1.083 129 R CB 0.979 31.274 30.300 -0.008 0.000 0.974 129 R HN 0.328 nan 8.270 nan 0.000 0.436 130 K N 1.188 121.600 120.400 0.020 0.000 2.353 130 K HA 0.132 4.452 4.320 -0.001 0.000 0.195 130 K C -0.227 176.382 176.600 0.015 0.000 1.031 130 K CA 0.362 56.661 56.287 0.021 0.000 1.079 130 K CB 0.969 33.489 32.500 0.033 0.000 0.857 130 K HN 0.262 nan 8.250 nan 0.000 0.535 131 V N 2.753 122.677 119.914 0.016 0.000 2.383 131 V HA 0.196 4.315 4.120 -0.001 0.000 0.264 131 V C 0.057 176.121 176.094 -0.049 0.000 1.001 131 V CA -0.912 61.371 62.300 -0.030 0.000 0.828 131 V CB 1.169 32.996 31.823 0.006 0.000 1.069 131 V HN 0.010 nan 8.190 nan 0.000 0.451 132 K N 1.704 122.066 120.400 -0.062 0.000 2.132 132 K HA 0.487 4.806 4.320 -0.001 0.000 0.240 132 K C 1.615 178.163 176.600 -0.087 0.000 1.036 132 K CA 0.247 56.502 56.287 -0.054 0.000 0.888 132 K CB 0.925 33.400 32.500 -0.041 0.000 1.071 132 K HN 0.517 nan 8.250 nan 0.000 0.502 133 A N 1.200 123.984 122.820 -0.060 0.000 2.024 133 A HA -0.212 4.107 4.320 -0.001 0.000 0.220 133 A C 2.106 179.637 177.584 -0.089 0.000 1.164 133 A CA 1.780 53.772 52.037 -0.075 0.000 0.643 133 A CB -0.374 18.611 19.000 -0.026 0.000 0.806 133 A HN 0.804 nan 8.150 nan 0.000 0.451 134 K N -0.277 120.082 120.400 -0.070 0.000 2.097 134 K HA -0.111 4.208 4.320 -0.001 0.000 0.206 134 K C 1.902 178.454 176.600 -0.080 0.000 1.049 134 K CA 1.681 57.933 56.287 -0.059 0.000 0.933 134 K CB -0.140 32.334 32.500 -0.044 0.000 0.717 134 K HN 0.443 nan 8.250 nan 0.000 0.442 135 S N 0.398 116.021 115.700 -0.129 0.000 2.470 135 S HA 0.125 4.595 4.470 -0.001 0.000 0.225 135 S C 0.649 175.090 174.600 -0.266 0.000 1.006 135 S CA 0.082 58.184 58.200 -0.162 0.000 0.934 135 S CB 0.100 63.184 63.200 -0.193 0.000 0.778 135 S HN 0.204 nan 8.310 nan 0.000 0.517 136 I N 3.054 123.412 120.570 -0.354 0.000 2.372 136 I HA 0.057 4.226 4.170 -0.001 0.000 0.298 136 I C 0.721 176.821 176.117 -0.027 0.000 1.137 136 I CA -0.115 60.939 61.300 -0.411 0.000 1.314 136 I CB 0.576 38.236 38.000 -0.567 0.000 1.444 136 I HN 0.055 nan 8.210 nan 0.000 0.541 137 V N 2.168 122.151 119.914 0.115 0.000 3.398 137 V HA 0.140 4.259 4.120 -0.001 0.000 0.298 137 V C 1.204 177.271 176.094 -0.044 0.000 1.496 137 V CA 0.057 62.356 62.300 -0.000 0.000 1.044 137 V CB -0.357 31.461 31.823 -0.009 0.000 0.880 137 V HN 0.566 nan 8.190 nan 0.000 0.443 138 F N 3.292 123.258 119.950 0.026 0.000 2.234 138 F HA 0.066 4.592 4.527 -0.002 0.000 0.296 138 F C 2.462 178.197 175.800 -0.108 0.000 1.089 138 F CA 2.062 60.025 58.000 -0.062 0.000 1.343 138 F CB -0.295 38.667 39.000 -0.064 0.000 1.040 138 F HN 0.526 nan 8.300 nan 0.000 0.498 139 H N -1.282 117.771 119.070 -0.030 0.000 2.357 139 H HA -0.187 4.368 4.556 -0.001 0.000 0.296 139 H C 2.433 177.637 175.328 -0.206 0.000 1.108 139 H CA 1.908 57.882 56.048 -0.123 0.000 1.273 139 H CB -0.724 29.012 29.762 -0.044 0.000 1.367 139 H HN 0.207 nan 8.280 nan 0.000 0.498 140 R N 0.871 120.845 120.500 -0.876 0.000 2.066 140 R HA -0.058 4.282 4.340 -0.001 0.000 0.232 140 R C 2.049 178.114 176.300 -0.392 0.000 1.131 140 R CA 1.715 57.450 56.100 -0.610 0.000 0.955 140 R CB 0.021 29.949 30.300 -0.620 0.000 0.851 140 R HN 0.402 nan 8.270 nan 0.000 0.432 141 K N -0.269 119.873 120.400 -0.430 0.000 2.288 141 K HA -0.040 4.279 4.320 -0.001 0.000 0.201 141 K C 0.948 177.293 176.600 -0.425 0.000 1.048 141 K CA 0.798 56.857 56.287 -0.380 0.000 0.956 141 K CB 0.299 32.576 32.500 -0.372 0.000 0.746 141 K HN -0.065 nan 8.250 nan 0.000 0.461 142 K N 0.743 120.813 120.400 -0.550 0.000 2.592 142 K HA 0.119 4.438 4.320 -0.001 0.000 0.203 142 K C -0.664 175.776 176.600 -0.267 0.000 1.070 142 K CA -0.134 55.872 56.287 -0.468 0.000 1.062 142 K CB 0.696 32.709 32.500 -0.811 0.000 0.814 142 K HN 0.065 nan 8.250 nan 0.000 0.502 143 N N 1.665 120.239 118.700 -0.211 0.000 2.686 143 N HA -0.220 4.519 4.740 -0.001 0.000 0.261 143 N C -0.394 175.085 175.510 -0.052 0.000 1.001 143 N CA 0.894 53.884 53.050 -0.100 0.000 0.764 143 N CB -1.392 37.069 38.487 -0.043 0.000 0.898 143 N HN 0.327 nan 8.380 nan 0.000 0.544 144 L N -0.610 120.559 121.223 -0.089 0.000 2.376 144 L HA 0.461 4.801 4.340 -0.001 0.000 0.267 144 L C 0.835 177.597 176.870 -0.180 0.000 1.035 144 L CA -0.980 53.810 54.840 -0.082 0.000 0.800 144 L CB 0.820 42.859 42.059 -0.033 0.000 1.290 144 L HN 0.018 nan 8.230 nan 0.000 0.462 145 Q N 0.458 119.963 119.800 -0.491 0.000 2.257 145 Q HA 0.287 4.626 4.340 -0.001 0.000 0.255 145 Q C -1.532 174.104 176.000 -0.607 0.000 0.920 145 Q CA -0.174 55.149 55.803 -0.801 0.000 0.927 145 Q CB 1.122 28.756 28.738 -1.841 0.000 1.229 145 Q HN 0.347 nan 8.270 nan 0.000 0.433 146 Y N 3.856 123.705 120.300 -0.750 0.000 2.446 146 Y HA 0.601 5.151 4.550 -0.001 0.000 0.338 146 Y C -1.769 173.587 175.900 -0.908 0.000 1.055 146 Y CA -0.807 56.901 58.100 -0.654 0.000 1.101 146 Y CB 1.082 39.124 38.460 -0.697 0.000 1.221 146 Y HN 0.670 nan 8.280 nan 0.000 0.460 147 Y N 2.743 122.244 120.300 -1.331 0.000 2.457 147 Y HA 0.260 4.809 4.550 -0.001 0.000 0.343 147 Y C -0.614 174.495 175.900 -1.320 0.000 0.994 147 Y CA -1.542 55.927 58.100 -1.052 0.000 1.031 147 Y CB 1.286 39.411 38.460 -0.557 0.000 1.246 147 Y HN 0.562 nan 8.280 nan 0.000 0.449 148 D N 2.515 122.623 120.400 -0.486 0.000 2.455 148 D HA 0.281 4.920 4.640 -0.001 0.000 0.241 148 D C -0.654 175.647 176.300 0.002 0.000 1.138 148 D CA 0.843 54.777 54.000 -0.110 0.000 0.877 148 D CB 1.002 41.887 40.800 0.142 0.000 1.187 148 D HN 0.337 nan 8.370 nan 0.000 0.451 149 I N 0.499 121.037 120.570 -0.052 0.000 2.969 149 I HA 0.276 4.446 4.170 -0.001 0.000 0.307 149 I C -0.932 175.222 176.117 0.061 0.000 1.149 149 I CA -0.493 60.815 61.300 0.012 0.000 1.008 149 I CB 2.274 40.143 38.000 -0.217 0.000 1.232 149 I HN 0.182 nan 8.210 nan 0.000 0.435 150 S N 3.827 119.637 115.700 0.183 0.000 2.776 150 S HA 0.663 5.132 4.470 -0.001 0.000 0.284 150 S C 0.428 175.204 174.600 0.294 0.000 1.160 150 S CA 0.041 58.341 58.200 0.167 0.000 1.051 150 S CB 1.227 64.501 63.200 0.123 0.000 1.037 150 S HN 0.779 nan 8.310 nan 0.000 0.485 151 A N 4.554 127.587 122.820 0.356 0.000 2.216 151 A HA 0.088 4.407 4.320 -0.001 0.000 0.214 151 A C 1.865 179.701 177.584 0.421 0.000 1.160 151 A CA 1.127 53.498 52.037 0.556 0.000 0.725 151 A CB -0.208 19.159 19.000 0.610 0.000 0.784 151 A HN 0.784 nan 8.150 nan 0.000 0.472 152 K N -0.207 120.302 120.400 0.182 0.000 2.172 152 K HA -0.028 4.291 4.320 -0.001 0.000 0.203 152 K C 2.004 178.464 176.600 -0.233 0.000 1.040 152 K CA 1.090 57.214 56.287 -0.272 0.000 0.974 152 K CB -0.006 32.311 32.500 -0.306 0.000 0.857 152 K HN 0.476 nan 8.250 nan 0.000 0.464 153 S N 0.543 116.196 115.700 -0.077 0.000 2.603 153 S HA 0.028 4.498 4.470 -0.001 0.000 0.220 153 S C 0.226 174.830 174.600 0.008 0.000 0.967 153 S CA 0.301 58.472 58.200 -0.048 0.000 0.920 153 S CB -0.207 62.990 63.200 -0.005 0.000 0.773 153 S HN 0.375 nan 8.310 nan 0.000 0.529 154 N N 0.065 118.792 118.700 0.046 0.000 2.714 154 N HA -0.204 4.535 4.740 -0.001 0.000 0.250 154 N C -0.633 174.989 175.510 0.187 0.000 1.117 154 N CA 0.776 53.867 53.050 0.069 0.000 0.719 154 N CB -2.298 36.048 38.487 -0.235 0.000 1.081 154 N HN 0.735 nan 8.380 nan 0.000 0.557 155 Y N 1.717 122.070 120.300 0.089 0.000 2.526 155 Y HA 0.076 4.625 4.550 -0.001 0.000 0.330 155 Y C 1.083 177.046 175.900 0.105 0.000 1.156 155 Y CA 0.080 58.219 58.100 0.066 0.000 1.419 155 Y CB 0.278 38.753 38.460 0.025 0.000 1.250 155 Y HN 0.185 nan 8.280 nan 0.000 0.540 156 N N 4.393 122.844 118.700 -0.415 0.000 2.686 156 N HA -0.369 4.370 4.740 -0.001 0.000 0.249 156 N C 0.883 176.399 175.510 0.009 0.000 1.082 156 N CA 1.403 54.269 53.050 -0.307 0.000 0.725 156 N CB -1.675 36.556 38.487 -0.427 0.000 1.009 156 N HN 0.899 nan 8.380 nan 0.000 0.545 157 F N 1.018 120.991 119.950 0.038 0.000 2.063 157 F HA -0.304 4.222 4.527 -0.001 0.000 0.297 157 F C 1.980 178.028 175.800 0.414 0.000 1.099 157 F CA 2.056 60.207 58.000 0.251 0.000 1.220 157 F CB 0.180 39.233 39.000 0.089 0.000 0.972 157 F HN 0.218 nan 8.300 nan 0.000 0.487 158 E N -0.632 119.710 120.200 0.237 0.000 2.474 158 E HA -0.075 4.274 4.350 -0.001 0.000 0.194 158 E C 1.871 178.431 176.600 -0.067 0.000 1.041 158 E CA -0.138 56.385 56.400 0.205 0.000 0.874 158 E CB 0.140 30.000 29.700 0.267 0.000 0.914 158 E HN 0.320 nan 8.360 nan 0.000 0.498 159 K N 0.774 121.024 120.400 -0.250 0.000 2.020 159 K HA -0.126 4.193 4.320 -0.001 0.000 0.212 159 K C -0.730 175.567 176.600 -0.505 0.000 1.050 159 K CA 1.341 57.284 56.287 -0.574 0.000 0.929 159 K CB -1.559 30.253 32.500 -1.147 0.000 0.714 159 K HN 0.133 nan 8.250 nan 0.000 0.443 160 P HA -0.121 nan 4.420 nan 0.000 0.216 160 P C 1.330 178.426 177.300 -0.339 0.000 1.150 160 P CA 1.271 64.173 63.100 -0.331 0.000 0.837 160 P CB -0.113 31.289 31.700 -0.496 0.000 0.786 161 F N -1.604 118.203 119.950 -0.239 0.000 2.259 161 F HA -0.028 4.499 4.527 -0.001 0.000 0.298 161 F C 2.195 177.858 175.800 -0.228 0.000 1.088 161 F CA 0.617 58.411 58.000 -0.343 0.000 1.358 161 F CB -1.360 37.317 39.000 -0.537 0.000 1.040 161 F HN -0.168 nan 8.300 nan 0.000 0.505 162 L N -0.877 120.138 121.223 -0.348 0.000 1.994 162 L HA -0.188 4.152 4.340 -0.001 0.000 0.208 162 L C 2.188 178.943 176.870 -0.191 0.000 1.071 162 L CA 1.772 56.201 54.840 -0.685 0.000 0.745 162 L CB -1.027 40.562 42.059 -0.783 0.000 0.892 162 L HN 0.314 nan 8.230 nan 0.000 0.431 163 W N -0.322 120.857 121.300 -0.201 0.000 2.358 163 W HA -0.189 4.470 4.660 -0.001 0.000 0.303 163 W C 2.231 178.733 176.519 -0.029 0.000 1.208 163 W CA 1.833 59.142 57.345 -0.061 0.000 1.274 163 W CB -0.093 29.406 29.460 0.065 0.000 1.138 163 W HN 0.123 nan 8.180 nan 0.000 0.515 164 L N 0.158 121.509 121.223 0.215 0.000 2.027 164 L HA -0.180 4.159 4.340 -0.001 0.000 0.206 164 L C 2.770 179.677 176.870 0.062 0.000 1.074 164 L CA 1.374 56.286 54.840 0.119 0.000 0.745 164 L CB -1.430 40.709 42.059 0.132 0.000 0.898 164 L HN 0.061 nan 8.230 nan 0.000 0.433 165 A N 0.246 123.225 122.820 0.265 0.000 1.892 165 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 165 A C 2.353 179.936 177.584 -0.002 0.000 1.188 165 A CA 1.907 54.096 52.037 0.253 0.000 0.631 165 A CB -0.572 18.709 19.000 0.469 0.000 0.822 165 A HN 0.326 nan 8.150 nan 0.000 0.447 166 R N -0.809 119.632 120.500 -0.098 0.000 2.088 166 R HA -0.181 4.158 4.340 -0.001 0.000 0.232 166 R C 2.405 178.547 176.300 -0.262 0.000 1.136 166 R CA 1.849 57.843 56.100 -0.178 0.000 0.926 166 R CB -0.354 29.799 30.300 -0.244 0.000 0.837 166 R HN 0.447 nan 8.270 nan 0.000 0.429 167 K N 0.693 120.815 120.400 -0.463 0.000 2.074 167 K HA -0.157 4.162 4.320 -0.001 0.000 0.209 167 K C 1.863 178.287 176.600 -0.293 0.000 1.048 167 K CA 1.359 57.364 56.287 -0.469 0.000 0.926 167 K CB -0.410 31.614 32.500 -0.793 0.000 0.713 167 K HN -0.008 nan 8.250 nan 0.000 0.444 168 L N 0.635 121.676 121.223 -0.303 0.000 1.994 168 L HA -0.105 4.234 4.340 -0.001 0.000 0.208 168 L C 2.123 178.854 176.870 -0.232 0.000 1.071 168 L CA 1.491 56.095 54.840 -0.395 0.000 0.745 168 L CB -0.841 40.710 42.059 -0.846 0.000 0.892 168 L HN 0.242 nan 8.230 nan 0.000 0.431 169 I N -0.287 120.204 120.570 -0.132 0.000 2.830 169 I HA 0.003 4.172 4.170 -0.001 0.000 0.263 169 I C 1.660 177.770 176.117 -0.013 0.000 1.230 169 I CA 1.083 62.389 61.300 0.009 0.000 1.480 169 I CB -1.563 36.470 38.000 0.055 0.000 1.095 169 I HN 0.478 nan 8.210 nan 0.000 0.455 170 G N 1.883 110.643 108.800 -0.067 0.000 2.176 170 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.252 170 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.252 170 G C -0.011 174.862 174.900 -0.046 0.000 1.024 170 G CA 0.548 45.610 45.100 -0.062 0.000 0.755 170 G HN 0.436 nan 8.290 nan 0.000 0.507 171 D N -0.561 119.812 120.400 -0.046 0.000 2.462 171 D HA 0.552 5.191 4.640 -0.001 0.000 0.245 171 D C -0.863 175.411 176.300 -0.044 0.000 1.122 171 D CA -2.281 51.702 54.000 -0.028 0.000 0.864 171 D CB 1.485 42.286 40.800 0.002 0.000 1.098 171 D HN 0.009 nan 8.370 nan 0.000 0.541 172 P HA -0.031 nan 4.420 nan 0.000 0.223 172 P C 0.025 177.309 177.300 -0.027 0.000 1.144 172 P CA 0.948 64.019 63.100 -0.048 0.000 0.783 172 P CB 0.167 31.848 31.700 -0.032 0.000 0.771 173 N N -1.324 117.371 118.700 -0.009 0.000 2.268 173 N HA 0.083 4.822 4.740 -0.001 0.000 0.204 173 N C -0.049 175.473 175.510 0.020 0.000 1.124 173 N CA -0.488 52.566 53.050 0.006 0.000 0.838 173 N CB -0.076 38.419 38.487 0.013 0.000 0.994 173 N HN 0.040 nan 8.380 nan 0.000 0.489 174 L N 1.763 122.997 121.223 0.020 0.000 2.453 174 L HA 0.109 4.448 4.340 -0.001 0.000 0.272 174 L C -0.075 176.837 176.870 0.071 0.000 1.182 174 L CA 0.649 55.528 54.840 0.065 0.000 0.858 174 L CB 0.306 42.413 42.059 0.080 0.000 1.120 174 L HN 0.049 nan 8.230 nan 0.000 0.474 175 E N 3.725 124.015 120.200 0.150 0.000 2.317 175 E HA 0.216 4.565 4.350 -0.001 0.000 0.270 175 E C -0.201 176.638 176.600 0.399 0.000 0.885 175 E CA -0.451 56.053 56.400 0.173 0.000 0.760 175 E CB 1.719 31.488 29.700 0.115 0.000 1.227 175 E HN 0.474 nan 8.360 nan 0.000 0.434 176 F N 0.543 120.536 119.950 0.071 0.000 2.315 176 F HA 0.028 4.554 4.527 -0.001 0.000 0.284 176 F C 1.540 177.421 175.800 0.135 0.000 1.049 176 F CA -0.186 57.885 58.000 0.118 0.000 1.323 176 F CB -0.360 38.698 39.000 0.097 0.000 1.113 176 F HN 0.324 nan 8.300 nan 0.000 0.544 177 V N 0.000 120.095 119.914 0.301 0.000 2.409 177 V HA 0.000 4.119 4.120 -0.001 0.000 0.244 177 V CA 0.000 62.410 62.300 0.184 0.000 1.235 177 V CB 0.000 31.895 31.823 0.121 0.000 1.184 177 V HN 0.000 nan 8.190 nan 0.000 0.556