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 2cx4_1_A DATA FIRST_RESID 3 DATA SEQUENCE GLVELGEKAP DFTLPNQDFE PVNLYEVLKR GRPAVLIFFP AAFSPVCTKE DATA SEQUENCE LCTFRDKXAQ LEKANAEVLA ISVDSPWCLK KFKDENRLAF NLLSDYNREV DATA SEQUENCE IKLYNVYHED LKGLKXVAKR AVFIVKPDGT VAYKWVTDNP LNEPDYDEVV DATA SEQUENCE REANKIAGEL V 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 3 G C 0.000 174.884 174.900 -0.027 0.000 0.946 3 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 4 L N 2.833 124.030 121.223 -0.043 0.000 2.556 4 L HA 0.323 4.663 4.340 -0.001 0.000 0.245 4 L C 0.403 177.247 176.870 -0.044 0.000 1.174 4 L CA -0.478 54.344 54.840 -0.030 0.000 1.117 4 L CB 1.338 43.385 42.059 -0.019 0.000 1.409 4 L HN -0.076 nan 8.230 nan 0.000 0.411 5 V N 0.796 120.681 119.914 -0.049 0.000 1.984 5 V HA 0.021 4.141 4.120 -0.001 0.000 0.272 5 V C 0.746 176.888 176.094 0.081 0.000 1.706 5 V CA -0.302 61.974 62.300 -0.039 0.000 1.644 5 V CB -0.421 31.337 31.823 -0.109 0.000 1.509 5 V HN 0.562 nan 8.190 nan 0.000 0.511 6 E N 1.929 122.154 120.200 0.042 0.000 2.418 6 E HA 0.130 4.480 4.350 -0.001 0.000 0.261 6 E C -0.055 176.586 176.600 0.070 0.000 1.070 6 E CA -0.193 56.235 56.400 0.046 0.000 0.931 6 E CB 0.694 30.406 29.700 0.020 0.000 0.954 6 E HN 0.489 nan 8.360 nan 0.000 0.439 7 L N 3.882 125.139 121.223 0.056 0.000 2.455 7 L HA 0.243 4.583 4.340 -0.001 0.000 0.272 7 L C 1.199 178.099 176.870 0.049 0.000 1.174 7 L CA 1.294 56.170 54.840 0.060 0.000 0.869 7 L CB -0.104 41.969 42.059 0.023 0.000 1.130 7 L HN 0.988 nan 8.230 nan 0.000 0.474 8 G N 3.335 112.173 108.800 0.063 0.000 2.284 8 G HA2 -0.250 3.710 3.960 -0.001 0.000 0.230 8 G HA3 -0.250 3.710 3.960 -0.001 0.000 0.230 8 G C 0.150 175.078 174.900 0.047 0.000 1.021 8 G CA -0.120 45.009 45.100 0.048 0.000 0.619 8 G HN 0.567 nan 8.290 nan 0.000 0.510 9 E N 1.567 121.797 120.200 0.050 0.000 2.227 9 E HA 0.563 4.912 4.350 -0.001 0.000 0.282 9 E C 0.333 176.968 176.600 0.059 0.000 1.015 9 E CA -0.508 55.917 56.400 0.042 0.000 0.823 9 E CB 0.789 30.505 29.700 0.027 0.000 1.081 9 E HN 0.352 nan 8.360 nan 0.000 0.396 10 K N 1.572 122.008 120.400 0.060 0.000 2.543 10 K HA -0.016 4.303 4.320 -0.001 0.000 0.279 10 K C -0.277 176.384 176.600 0.103 0.000 1.001 10 K CA 0.162 56.506 56.287 0.094 0.000 1.088 10 K CB 0.240 32.798 32.500 0.096 0.000 0.863 10 K HN 0.527 nan 8.250 nan 0.000 0.488 11 A N 6.008 128.927 122.820 0.166 0.000 2.409 11 A HA 0.246 4.566 4.320 -0.001 0.000 0.267 11 A C -2.192 175.439 177.584 0.078 0.000 1.127 11 A CA -1.532 50.568 52.037 0.105 0.000 0.795 11 A CB -0.005 19.177 19.000 0.303 0.000 1.061 11 A HN 0.411 nan 8.150 nan 0.000 0.502 12 P HA -0.010 nan 4.420 nan 0.000 0.258 12 P C -0.332 176.914 177.300 -0.090 0.000 1.187 12 P CA 0.302 63.335 63.100 -0.111 0.000 0.767 12 P CB 0.360 31.955 31.700 -0.176 0.000 0.770 13 D N 3.439 123.546 120.400 -0.489 0.000 2.382 13 D HA 0.233 4.872 4.640 -0.001 0.000 0.240 13 D C -0.380 175.743 176.300 -0.296 0.000 1.146 13 D CA 0.324 53.818 54.000 -0.844 0.000 0.897 13 D CB 0.161 40.139 40.800 -1.370 0.000 1.197 13 D HN 0.259 nan 8.370 nan 0.000 0.432 14 F N -1.528 118.313 119.950 -0.182 0.000 2.745 14 F HA 0.638 5.165 4.527 -0.001 0.000 0.316 14 F C -1.145 174.607 175.800 -0.081 0.000 1.155 14 F CA -0.961 56.985 58.000 -0.089 0.000 0.937 14 F CB 1.464 40.449 39.000 -0.026 0.000 1.361 14 F HN 0.080 nan 8.300 nan 0.000 0.472 15 T N 2.421 117.153 114.554 0.296 0.000 3.011 15 T HA 0.683 5.033 4.350 -0.001 0.000 0.303 15 T C -1.047 173.742 174.700 0.148 0.000 0.997 15 T CA -0.479 61.727 62.100 0.177 0.000 1.007 15 T CB 1.445 70.348 68.868 0.058 0.000 1.017 15 T HN 0.658 nan 8.240 nan 0.000 0.443 16 L N 3.236 124.533 121.223 0.123 0.000 2.303 16 L HA 0.586 4.925 4.340 -0.001 0.000 0.256 16 L C -2.223 174.636 176.870 -0.018 0.000 1.034 16 L CA -2.783 52.067 54.840 0.017 0.000 0.832 16 L CB 2.365 44.393 42.059 -0.052 0.000 1.403 16 L HN 0.356 nan 8.230 nan 0.000 0.419 17 P HA 0.056 nan 4.420 nan 0.000 0.313 17 P C -1.226 175.999 177.300 -0.124 0.000 1.332 17 P CA -0.148 62.880 63.100 -0.120 0.000 0.777 17 P CB 0.317 31.882 31.700 -0.224 0.000 1.599 18 N N -3.131 115.444 118.700 -0.208 0.000 2.961 18 N HA 0.049 4.788 4.740 -0.001 0.000 0.245 18 N C 0.317 175.652 175.510 -0.292 0.000 1.404 18 N CA -0.420 52.530 53.050 -0.168 0.000 0.880 18 N CB 0.706 39.143 38.487 -0.082 0.000 1.461 18 N HN 0.038 nan 8.380 nan 0.000 0.510 19 Q N -0.100 119.585 119.800 -0.192 0.000 2.297 19 Q HA -0.052 4.288 4.340 -0.001 0.000 0.208 19 Q C -0.185 175.692 176.000 -0.205 0.000 0.981 19 Q CA 1.293 56.974 55.803 -0.204 0.000 0.876 19 Q CB 0.067 28.757 28.738 -0.081 0.000 0.921 19 Q HN 0.439 nan 8.270 nan 0.000 0.446 20 D N -0.720 119.623 120.400 -0.095 0.000 2.463 20 D HA 0.115 4.754 4.640 -0.001 0.000 0.224 20 D C -0.682 175.771 176.300 0.256 0.000 1.174 20 D CA -0.212 53.859 54.000 0.119 0.000 0.829 20 D CB 0.221 41.069 40.800 0.079 0.000 0.993 20 D HN 0.114 nan 8.370 nan 0.000 0.497 21 F N 1.095 120.951 119.950 -0.156 0.000 3.091 21 F HA -0.252 4.274 4.527 -0.001 0.000 0.288 21 F C 0.128 175.867 175.800 -0.100 0.000 0.907 21 F CA 0.348 58.247 58.000 -0.169 0.000 1.028 21 F CB -2.309 36.559 39.000 -0.219 0.000 1.022 21 F HN 0.001 nan 8.300 nan 0.000 0.665 22 E N 0.473 120.689 120.200 0.027 0.000 2.151 22 E HA 0.402 4.752 4.350 -0.001 0.000 0.275 22 E C -2.451 174.149 176.600 -0.000 0.000 0.936 22 E CA -2.255 54.159 56.400 0.023 0.000 0.777 22 E CB 1.166 30.878 29.700 0.020 0.000 1.108 22 E HN -0.102 nan 8.360 nan 0.000 0.401 23 P HA -0.021 nan 4.420 nan 0.000 0.267 23 P C -0.936 176.370 177.300 0.011 0.000 1.209 23 P CA 0.118 63.223 63.100 0.007 0.000 0.763 23 P CB 0.553 32.260 31.700 0.011 0.000 0.816 24 V N 4.204 124.130 119.914 0.019 0.000 2.540 24 V HA 0.434 4.554 4.120 -0.001 0.000 0.302 24 V C -0.037 176.074 176.094 0.028 0.000 1.035 24 V CA -0.604 61.711 62.300 0.025 0.000 0.873 24 V CB 2.053 33.898 31.823 0.037 0.000 0.992 24 V HN 0.533 nan 8.190 nan 0.000 0.428 25 N N 3.352 122.043 118.700 -0.014 0.000 2.354 25 N HA 0.265 5.005 4.740 -0.001 0.000 0.287 25 N C 0.462 175.877 175.510 -0.159 0.000 1.016 25 N CA -0.578 52.426 53.050 -0.075 0.000 0.871 25 N CB 2.317 40.776 38.487 -0.047 0.000 1.299 25 N HN 0.578 nan 8.380 nan 0.000 0.482 26 L N 5.817 126.794 121.223 -0.410 0.000 1.924 26 L HA -0.172 4.168 4.340 -0.001 0.000 0.222 26 L C 1.711 178.535 176.870 -0.076 0.000 1.081 26 L CA 1.852 56.415 54.840 -0.462 0.000 0.780 26 L CB -1.334 40.122 42.059 -1.006 0.000 0.891 26 L HN 0.698 nan 8.230 nan 0.000 0.434 27 Y N -0.333 119.848 120.300 -0.199 0.000 2.298 27 Y HA -0.291 4.258 4.550 -0.001 0.000 0.287 27 Y C 2.689 178.543 175.900 -0.076 0.000 1.164 27 Y CA 0.901 58.937 58.100 -0.107 0.000 1.229 27 Y CB -0.200 38.211 38.460 -0.081 0.000 0.977 27 Y HN 0.565 nan 8.280 nan 0.000 0.538 28 E N 0.653 120.901 120.200 0.080 0.000 2.031 28 E HA -0.174 4.176 4.350 -0.001 0.000 0.193 28 E C 2.098 178.711 176.600 0.021 0.000 0.994 28 E CA 1.649 58.070 56.400 0.035 0.000 0.800 28 E CB -0.205 29.500 29.700 0.009 0.000 0.752 28 E HN 0.235 nan 8.360 nan 0.000 0.447 29 V N 1.548 121.467 119.914 0.007 0.000 2.594 29 V HA -0.228 3.891 4.120 -0.001 0.000 0.253 29 V C 2.482 178.584 176.094 0.013 0.000 1.069 29 V CA 1.235 63.539 62.300 0.007 0.000 1.082 29 V CB -0.425 31.397 31.823 -0.003 0.000 0.680 29 V HN 0.318 nan 8.190 nan 0.000 0.469 30 L N -0.275 120.962 121.223 0.024 0.000 2.291 30 L HA -0.081 4.259 4.340 -0.001 0.000 0.214 30 L C 2.396 179.264 176.870 -0.004 0.000 1.120 30 L CA 1.114 55.962 54.840 0.014 0.000 0.799 30 L CB -0.404 41.665 42.059 0.017 0.000 0.925 30 L HN 0.263 nan 8.230 nan 0.000 0.446 31 K N 0.150 120.551 120.400 0.001 0.000 2.519 31 K HA -0.165 4.155 4.320 -0.001 0.000 0.196 31 K C 1.912 178.510 176.600 -0.003 0.000 1.041 31 K CA 0.627 56.910 56.287 -0.006 0.000 0.954 31 K CB 0.145 32.647 32.500 0.003 0.000 0.774 31 K HN 0.063 nan 8.250 nan 0.000 0.480 32 R N -1.027 119.473 120.500 0.001 0.000 2.193 32 R HA 0.030 4.370 4.340 -0.001 0.000 0.213 32 R C 1.397 177.698 176.300 0.000 0.000 1.055 32 R CA 1.122 57.224 56.100 0.003 0.000 0.995 32 R CB 0.182 30.486 30.300 0.007 0.000 0.893 32 R HN 0.480 nan 8.270 nan 0.000 0.459 33 G N -0.594 108.204 108.800 -0.003 0.000 2.259 33 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.217 33 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.217 33 G C -0.068 174.832 174.900 -0.001 0.000 1.001 33 G CA -0.060 45.038 45.100 -0.005 0.000 0.627 33 G HN 0.293 nan 8.290 nan 0.000 0.501 34 R N 1.320 121.822 120.500 0.004 0.000 2.528 34 R HA 0.597 4.937 4.340 -0.001 0.000 0.271 34 R C -2.452 173.855 176.300 0.012 0.000 1.056 34 R CA -1.630 54.475 56.100 0.008 0.000 1.117 34 R CB 0.514 30.820 30.300 0.009 0.000 1.085 34 R HN 0.163 nan 8.270 nan 0.000 0.530 35 P HA 0.185 nan 4.420 nan 0.000 0.274 35 P C -1.243 176.074 177.300 0.030 0.000 1.256 35 P CA -0.346 62.771 63.100 0.028 0.000 0.795 35 P CB 0.877 32.596 31.700 0.032 0.000 1.038 36 A N 0.512 123.362 122.820 0.050 0.000 2.355 36 A HA 0.666 4.986 4.320 -0.001 0.000 0.324 36 A C -1.194 176.424 177.584 0.056 0.000 1.117 36 A CA -0.594 51.472 52.037 0.048 0.000 0.785 36 A CB 0.982 20.020 19.000 0.064 0.000 1.254 36 A HN 0.290 nan 8.150 nan 0.000 0.453 37 V N 2.538 122.461 119.914 0.015 0.000 2.409 37 V HA 0.320 4.439 4.120 -0.001 0.000 0.290 37 V C -0.617 175.472 176.094 -0.008 0.000 1.017 37 V CA -0.176 62.121 62.300 -0.005 0.000 0.841 37 V CB 1.141 32.902 31.823 -0.103 0.000 1.003 37 V HN 0.707 nan 8.190 nan 0.000 0.426 38 L N 5.855 127.159 121.223 0.135 0.000 2.314 38 L HA 0.537 4.877 4.340 -0.001 0.000 0.275 38 L C -0.173 176.861 176.870 0.273 0.000 1.068 38 L CA -0.217 54.723 54.840 0.167 0.000 0.894 38 L CB 0.469 42.724 42.059 0.327 0.000 1.275 38 L HN 0.520 nan 8.230 nan 0.000 0.432 39 I N 3.180 123.746 120.570 -0.007 0.000 2.278 39 I HA 0.118 4.288 4.170 -0.001 0.000 0.300 39 I C 0.014 176.280 176.117 0.248 0.000 1.174 39 I CA -0.094 61.200 61.300 -0.010 0.000 1.347 39 I CB -0.294 37.394 38.000 -0.521 0.000 1.473 39 I HN 0.325 nan 8.210 nan 0.000 0.595 40 F N 6.465 126.532 119.950 0.196 0.000 2.418 40 F HA 0.412 4.938 4.527 -0.001 0.000 0.341 40 F C 0.258 176.285 175.800 0.378 0.000 1.120 40 F CA -0.408 57.729 58.000 0.229 0.000 1.232 40 F CB 0.473 39.565 39.000 0.153 0.000 1.175 40 F HN 0.238 nan 8.300 nan 0.000 0.569 41 F N 0.573 120.656 119.950 0.222 0.000 2.615 41 F HA 0.504 5.030 4.527 -0.001 0.000 0.312 41 F C -2.789 173.092 175.800 0.136 0.000 1.119 41 F CA -2.430 55.681 58.000 0.185 0.000 0.979 41 F CB 1.118 40.218 39.000 0.167 0.000 1.266 41 F HN 0.127 nan 8.300 nan 0.000 0.444 42 P HA -0.037 nan 4.420 nan 0.000 0.213 42 P C -0.277 176.975 177.300 -0.081 0.000 1.170 42 P CA 2.486 65.616 63.100 0.050 0.000 0.902 42 P CB 0.176 31.964 31.700 0.146 0.000 0.789 43 A N -2.339 120.492 122.820 0.019 0.000 2.513 43 A HA 0.656 4.976 4.320 -0.001 0.000 0.296 43 A C -0.802 176.779 177.584 -0.006 0.000 1.052 43 A CA -0.403 51.611 52.037 -0.038 0.000 0.714 43 A CB 0.748 19.741 19.000 -0.011 0.000 1.279 43 A HN 0.164 nan 8.150 nan 0.000 0.397 44 A N 0.983 123.700 122.820 -0.171 0.000 2.520 44 A HA 0.538 4.858 4.320 -0.001 0.000 0.235 44 A C 0.431 177.583 177.584 -0.721 0.000 1.065 44 A CA 1.028 52.501 52.037 -0.941 0.000 0.764 44 A CB -0.934 17.440 19.000 -1.044 0.000 1.002 44 A HN 1.889 nan 8.150 nan 0.000 0.502 45 F N -0.107 119.383 119.950 -0.767 0.000 2.953 45 F HA -0.213 4.313 4.527 -0.001 0.000 0.292 45 F C 1.083 176.857 175.800 -0.042 0.000 0.747 45 F CA 0.882 58.775 58.000 -0.179 0.000 1.222 45 F CB -1.810 37.136 39.000 -0.091 0.000 1.457 45 F HN 0.646 nan 8.300 nan 0.000 0.383 46 S N 0.459 116.188 115.700 0.049 0.000 2.601 46 S HA 0.406 4.875 4.470 -0.001 0.000 0.271 46 S C -0.849 173.834 174.600 0.138 0.000 1.305 46 S CA -1.026 57.237 58.200 0.104 0.000 1.022 46 S CB 1.548 64.811 63.200 0.105 0.000 0.940 46 S HN -0.126 nan 8.310 nan 0.000 0.525 47 P HA -0.114 nan 4.420 nan 0.000 0.214 47 P C 1.339 178.724 177.300 0.142 0.000 1.163 47 P CA 1.034 64.209 63.100 0.125 0.000 0.889 47 P CB 0.009 31.768 31.700 0.099 0.000 0.790 48 V N -1.367 118.638 119.914 0.152 0.000 2.535 48 V HA -0.178 3.942 4.120 -0.001 0.000 0.246 48 V C 2.585 178.814 176.094 0.225 0.000 1.045 48 V CA 1.446 63.854 62.300 0.180 0.000 1.058 48 V CB -1.449 30.486 31.823 0.186 0.000 0.689 48 V HN 0.192 nan 8.190 nan 0.000 0.461 49 C N 0.463 119.905 119.300 0.237 0.000 2.398 49 C HA -0.224 4.235 4.460 -0.001 0.000 0.276 49 C C 3.056 178.219 174.990 0.288 0.000 1.222 49 C CA 2.161 61.347 59.018 0.281 0.000 1.746 49 C CB -1.205 26.716 27.740 0.301 0.000 2.039 49 C HN 0.628 nan 8.230 nan 0.000 0.470 50 T N -0.007 114.736 114.554 0.314 0.000 2.746 50 T HA -0.206 4.144 4.350 -0.001 0.000 0.267 50 T C 1.889 176.697 174.700 0.181 0.000 1.039 50 T CA 1.592 63.895 62.100 0.338 0.000 1.142 50 T CB -0.265 68.797 68.868 0.324 0.000 0.866 50 T HN 0.620 nan 8.240 nan 0.000 0.444 51 K N 0.976 121.475 120.400 0.165 0.000 2.063 51 K HA -0.188 4.132 4.320 -0.001 0.000 0.208 51 K C 2.349 179.030 176.600 0.136 0.000 1.048 51 K CA 1.648 58.000 56.287 0.109 0.000 0.928 51 K CB -0.089 32.474 32.500 0.105 0.000 0.713 51 K HN 0.454 nan 8.250 nan 0.000 0.442 52 E N 0.645 121.009 120.200 0.273 0.000 2.007 52 E HA -0.208 4.142 4.350 -0.001 0.000 0.194 52 E C 2.118 179.044 176.600 0.542 0.000 0.999 52 E CA 1.450 58.145 56.400 0.491 0.000 0.811 52 E CB -0.149 29.849 29.700 0.498 0.000 0.762 52 E HN 0.313 nan 8.360 nan 0.000 0.450 53 L N 0.582 122.028 121.223 0.371 0.000 2.127 53 L HA -0.243 4.097 4.340 -0.001 0.000 0.211 53 L C 2.860 179.883 176.870 0.256 0.000 1.089 53 L CA 0.821 55.867 54.840 0.343 0.000 0.757 53 L CB -0.548 41.513 42.059 0.003 0.000 0.899 53 L HN 0.442 nan 8.230 nan 0.000 0.434 54 C N -0.232 119.127 119.300 0.099 0.000 2.413 54 C HA -0.173 4.287 4.460 -0.001 0.000 0.276 54 C C 2.982 177.980 174.990 0.013 0.000 1.248 54 C CA 1.621 60.648 59.018 0.016 0.000 1.742 54 C CB -0.829 26.903 27.740 -0.013 0.000 2.017 54 C HN 0.553 nan 8.230 nan 0.000 0.481 55 T N 0.477 115.009 114.554 -0.038 0.000 2.788 55 T HA -0.139 4.211 4.350 -0.001 0.000 0.268 55 T C 1.369 175.987 174.700 -0.136 0.000 1.044 55 T CA 1.446 63.402 62.100 -0.239 0.000 1.139 55 T CB -0.439 67.988 68.868 -0.736 0.000 0.867 55 T HN 0.468 nan 8.240 nan 0.000 0.454 56 F N 1.089 121.096 119.950 0.095 0.000 2.365 56 F HA 0.067 4.593 4.527 -0.001 0.000 0.300 56 F C 2.562 178.446 175.800 0.141 0.000 1.090 56 F CA 0.630 58.689 58.000 0.099 0.000 1.408 56 F CB -0.142 38.885 39.000 0.043 0.000 1.060 56 F HN -0.013 nan 8.300 nan 0.000 0.534 57 R N 0.302 120.973 120.500 0.284 0.000 2.140 57 R HA -0.073 4.267 4.340 -0.001 0.000 0.213 57 R C 1.241 177.584 176.300 0.072 0.000 1.059 57 R CA 1.298 57.509 56.100 0.185 0.000 1.000 57 R CB -0.137 30.203 30.300 0.067 0.000 0.910 57 R HN 0.152 nan 8.270 nan 0.000 0.455 58 D N 0.489 120.898 120.400 0.015 0.000 2.323 58 D HA 0.008 4.648 4.640 -0.001 0.000 0.209 58 D C 0.201 176.477 176.300 -0.041 0.000 0.973 58 D CA 0.811 54.794 54.000 -0.029 0.000 0.874 58 D CB 0.480 41.240 40.800 -0.067 0.000 0.930 58 D HN 0.214 nan 8.370 nan 0.000 0.521 62 Q N -0.206 119.589 119.800 -0.009 0.000 2.319 62 Q HA 0.376 4.715 4.340 -0.001 0.000 0.209 62 Q C 1.504 177.500 176.000 -0.006 0.000 0.884 62 Q CA 0.388 56.185 55.803 -0.010 0.000 0.938 62 Q CB 0.862 29.588 28.738 -0.020 0.000 1.098 62 Q HN 0.668 nan 8.270 nan 0.000 0.517 63 L N 0.552 121.776 121.223 0.001 0.000 2.416 63 L HA -0.011 4.329 4.340 -0.001 0.000 0.216 63 L C 1.806 178.684 176.870 0.013 0.000 1.098 63 L CA 0.584 55.429 54.840 0.008 0.000 0.840 63 L CB 0.364 42.438 42.059 0.026 0.000 0.981 63 L HN 0.017 nan 8.230 nan 0.000 0.462 64 E N 0.536 120.746 120.200 0.016 0.000 2.170 64 E HA -0.169 4.181 4.350 -0.001 0.000 0.191 64 E C 1.719 178.326 176.600 0.011 0.000 0.981 64 E CA 0.758 57.169 56.400 0.018 0.000 0.830 64 E CB 0.062 29.775 29.700 0.021 0.000 0.775 64 E HN 0.434 nan 8.360 nan 0.000 0.470 65 K N 0.479 120.884 120.400 0.007 0.000 2.487 65 K HA 0.213 4.532 4.320 -0.001 0.000 0.192 65 K C 1.420 178.023 176.600 0.004 0.000 1.027 65 K CA 0.863 57.153 56.287 0.005 0.000 1.054 65 K CB 0.204 32.706 32.500 0.002 0.000 0.824 65 K HN -0.015 nan 8.250 nan 0.000 0.510 66 A N 0.952 123.775 122.820 0.004 0.000 2.169 66 A HA 0.119 4.439 4.320 -0.001 0.000 0.210 66 A C 0.086 177.673 177.584 0.006 0.000 1.168 66 A CA 0.055 52.095 52.037 0.004 0.000 0.813 66 A CB -0.504 18.496 19.000 0.000 0.000 0.861 66 A HN 0.527 nan 8.150 nan 0.000 0.481 67 N N -1.444 117.260 118.700 0.007 0.000 2.527 67 N HA -0.058 4.682 4.740 -0.001 0.000 0.293 67 N C -0.337 175.178 175.510 0.008 0.000 1.283 67 N CA 0.786 53.841 53.050 0.009 0.000 0.702 67 N CB -0.921 37.571 38.487 0.008 0.000 0.937 67 N HN 0.938 nan 8.380 nan 0.000 0.536 68 A N 2.342 125.167 122.820 0.008 0.000 2.733 68 A HA 0.810 5.130 4.320 -0.001 0.000 0.299 68 A C -1.366 176.222 177.584 0.006 0.000 1.252 68 A CA -0.608 51.432 52.037 0.006 0.000 0.677 68 A CB 1.190 20.190 19.000 -0.001 0.000 1.361 68 A HN 0.270 nan 8.150 nan 0.000 0.528 69 E N 0.749 120.949 120.200 0.000 0.000 2.460 69 E HA 0.381 4.731 4.350 -0.001 0.000 0.249 69 E C -1.466 175.118 176.600 -0.026 0.000 0.962 69 E CA -0.303 56.099 56.400 0.003 0.000 0.787 69 E CB 1.543 31.250 29.700 0.013 0.000 1.341 69 E HN 0.332 nan 8.360 nan 0.000 0.407 70 V N 3.835 123.709 119.914 -0.067 0.000 2.555 70 V HA 0.257 4.376 4.120 -0.001 0.000 0.286 70 V C 0.307 176.318 176.094 -0.138 0.000 1.044 70 V CA 0.014 62.186 62.300 -0.213 0.000 1.026 70 V CB 0.499 32.029 31.823 -0.488 0.000 0.981 70 V HN 0.477 nan 8.190 nan 0.000 0.480 71 L N 5.148 126.278 121.223 -0.154 0.000 2.518 71 L HA 0.613 4.953 4.340 -0.001 0.000 0.262 71 L C 0.175 177.005 176.870 -0.068 0.000 0.982 71 L CA -0.383 54.444 54.840 -0.021 0.000 0.873 71 L CB 1.478 43.550 42.059 0.023 0.000 1.198 71 L HN 0.705 nan 8.230 nan 0.000 0.427 72 A N 4.056 126.902 122.820 0.043 0.000 2.332 72 A HA 0.814 5.134 4.320 -0.001 0.000 0.258 72 A C -0.522 177.140 177.584 0.130 0.000 1.087 72 A CA -0.196 51.891 52.037 0.082 0.000 0.802 72 A CB 1.113 20.238 19.000 0.209 0.000 1.042 72 A HN 0.761 nan 8.150 nan 0.000 0.489 73 I N 0.506 121.168 120.570 0.153 0.000 2.710 73 I HA 0.548 4.718 4.170 -0.001 0.000 0.290 73 I C -0.374 175.476 176.117 -0.445 0.000 1.318 73 I CA 0.010 61.209 61.300 -0.167 0.000 1.045 73 I CB 1.857 39.506 38.000 -0.585 0.000 1.307 73 I HN 0.952 nan 8.210 nan 0.000 0.424 74 S N 4.808 120.157 115.700 -0.585 0.000 2.851 74 S HA 0.555 5.025 4.470 -0.001 0.000 0.313 74 S C 0.094 174.464 174.600 -0.382 0.000 1.163 74 S CA 0.013 57.766 58.200 -0.744 0.000 0.850 74 S CB 1.392 63.760 63.200 -1.387 0.000 1.245 74 S HN 1.135 nan 8.310 nan 0.000 0.558 75 V N -1.395 118.340 119.914 -0.300 0.000 3.342 75 V HA 0.412 4.531 4.120 -0.001 0.000 0.322 75 V C -0.461 175.550 176.094 -0.138 0.000 1.370 75 V CA -0.424 61.763 62.300 -0.190 0.000 1.170 75 V CB -1.254 30.461 31.823 -0.181 0.000 1.101 75 V HN 0.661 nan 8.190 nan 0.000 0.442 76 D N 2.299 122.633 120.400 -0.109 0.000 2.313 76 D HA 0.293 4.932 4.640 -0.001 0.000 0.247 76 D C 0.689 177.093 176.300 0.173 0.000 1.094 76 D CA 0.549 54.565 54.000 0.027 0.000 0.925 76 D CB 1.952 42.755 40.800 0.004 0.000 1.188 76 D HN 0.556 nan 8.370 nan 0.000 0.430 77 S N 1.064 116.968 115.700 0.340 0.000 2.569 77 S HA 0.049 4.518 4.470 -0.001 0.000 0.274 77 S C -1.828 172.773 174.600 0.001 0.000 1.353 77 S CA -0.851 57.494 58.200 0.243 0.000 1.023 77 S CB 1.082 64.482 63.200 0.333 0.000 0.876 77 S HN 0.152 nan 8.310 nan 0.000 0.540 78 P HA -0.075 nan 4.420 nan 0.000 0.219 78 P C 1.112 178.134 177.300 -0.463 0.000 1.146 78 P CA 1.142 63.828 63.100 -0.690 0.000 0.808 78 P CB -0.010 30.701 31.700 -1.649 0.000 0.779 79 W N -1.415 119.864 121.300 -0.034 0.000 2.407 79 W HA -0.080 4.580 4.660 -0.000 0.000 0.305 79 W C 2.534 179.140 176.519 0.145 0.000 1.196 79 W CA 0.427 57.857 57.345 0.141 0.000 1.311 79 W CB -1.589 27.992 29.460 0.203 0.000 1.135 79 W HN 0.018 nan 8.180 nan 0.000 0.514 80 C N 0.561 120.086 119.300 0.376 0.000 2.413 80 C HA -0.167 4.292 4.460 -0.001 0.000 0.277 80 C C 2.797 177.979 174.990 0.320 0.000 1.265 80 C CA 0.939 60.173 59.018 0.361 0.000 1.752 80 C CB -1.262 26.658 27.740 0.301 0.000 1.998 80 C HN 0.175 nan 8.230 nan 0.000 0.489 81 L N 0.854 122.192 121.223 0.192 0.000 2.027 81 L HA -0.113 4.227 4.340 -0.001 0.000 0.206 81 L C 2.660 179.626 176.870 0.161 0.000 1.074 81 L CA 1.948 56.891 54.840 0.170 0.000 0.745 81 L CB -0.814 41.293 42.059 0.080 0.000 0.898 81 L HN 0.262 nan 8.230 nan 0.000 0.433 82 K N 1.069 121.533 120.400 0.106 0.000 2.074 82 K HA -0.261 4.059 4.320 -0.001 0.000 0.209 82 K C 2.055 178.760 176.600 0.173 0.000 1.048 82 K CA 1.739 58.088 56.287 0.103 0.000 0.926 82 K CB -0.162 32.414 32.500 0.127 0.000 0.713 82 K HN -0.084 nan 8.250 nan 0.000 0.444 83 K N -0.290 120.279 120.400 0.282 0.000 2.097 83 K HA -0.066 4.253 4.320 -0.001 0.000 0.205 83 K C 1.872 178.722 176.600 0.415 0.000 1.050 83 K CA 1.208 57.707 56.287 0.354 0.000 0.938 83 K CB -0.744 32.024 32.500 0.446 0.000 0.718 83 K HN 0.211 nan 8.250 nan 0.000 0.442 84 F N 1.742 121.768 119.950 0.125 0.000 2.171 84 F HA -0.099 4.427 4.527 -0.001 0.000 0.300 84 F C 1.955 177.674 175.800 -0.134 0.000 1.090 84 F CA 1.582 59.455 58.000 -0.212 0.000 1.293 84 F CB -0.432 38.286 39.000 -0.471 0.000 1.013 84 F HN 0.079 nan 8.300 nan 0.000 0.486 85 K N 0.261 120.590 120.400 -0.118 0.000 1.969 85 K HA -0.200 4.119 4.320 -0.001 0.000 0.216 85 K C 1.855 178.341 176.600 -0.190 0.000 1.048 85 K CA 2.071 58.201 56.287 -0.262 0.000 0.948 85 K CB -0.468 31.926 32.500 -0.177 0.000 0.726 85 K HN 0.120 nan 8.250 nan 0.000 0.442 86 D N 0.448 120.811 120.400 -0.062 0.000 2.221 86 D HA -0.178 4.461 4.640 -0.001 0.000 0.204 86 D C 1.813 178.107 176.300 -0.011 0.000 0.982 86 D CA 0.982 54.965 54.000 -0.028 0.000 0.857 86 D CB -0.121 40.695 40.800 0.027 0.000 0.934 86 D HN 0.337 nan 8.370 nan 0.000 0.475 87 E N 1.525 121.742 120.200 0.029 0.000 2.049 87 E HA -0.154 4.195 4.350 -0.001 0.000 0.198 87 E C 1.106 177.696 176.600 -0.016 0.000 1.007 87 E CA 1.357 57.811 56.400 0.090 0.000 0.809 87 E CB -0.148 29.717 29.700 0.274 0.000 0.749 87 E HN 0.214 nan 8.360 nan 0.000 0.450 88 N N 0.342 118.946 118.700 -0.160 0.000 2.214 88 N HA 0.054 4.794 4.740 -0.001 0.000 0.214 88 N C -0.543 174.861 175.510 -0.178 0.000 1.132 88 N CA -0.080 52.862 53.050 -0.179 0.000 0.856 88 N CB 0.579 38.887 38.487 -0.299 0.000 1.020 88 N HN -0.016 nan 8.380 nan 0.000 0.509 89 R N 1.315 121.719 120.500 -0.160 0.000 2.939 89 R HA -0.142 4.198 4.340 -0.001 0.000 0.255 89 R C -0.506 175.678 176.300 -0.193 0.000 0.882 89 R CA 0.438 56.453 56.100 -0.143 0.000 0.658 89 R CB -1.915 28.336 30.300 -0.082 0.000 1.447 89 R HN 0.381 nan 8.270 nan 0.000 0.506 90 L N -0.020 121.019 121.223 -0.306 0.000 2.399 90 L HA 0.430 4.769 4.340 -0.001 0.000 0.265 90 L C 1.667 178.323 176.870 -0.355 0.000 1.089 90 L CA 0.071 54.647 54.840 -0.439 0.000 0.802 90 L CB 1.130 42.696 42.059 -0.822 0.000 1.180 90 L HN 0.395 nan 8.230 nan 0.000 0.454 91 A N 1.622 124.261 122.820 -0.301 0.000 1.973 91 A HA 0.200 4.520 4.320 -0.001 0.000 0.210 91 A C 0.613 178.148 177.584 -0.081 0.000 1.200 91 A CA 0.021 51.991 52.037 -0.113 0.000 0.707 91 A CB -0.110 18.909 19.000 0.032 0.000 0.862 91 A HN 0.589 nan 8.150 nan 0.000 0.461 92 F N 0.309 120.231 119.950 -0.047 0.000 2.378 92 F HA 0.484 5.010 4.527 -0.001 0.000 0.319 92 F C 0.099 175.865 175.800 -0.058 0.000 1.155 92 F CA -1.304 56.667 58.000 -0.048 0.000 1.157 92 F CB -0.125 38.841 39.000 -0.056 0.000 1.252 92 F HN 0.055 nan 8.300 nan 0.000 0.550 93 N N 0.690 119.486 118.700 0.161 0.000 2.503 93 N HA 0.443 5.182 4.740 -0.001 0.000 0.267 93 N C -1.307 174.270 175.510 0.112 0.000 1.214 93 N CA -0.676 52.409 53.050 0.059 0.000 0.959 93 N CB 0.888 39.407 38.487 0.053 0.000 1.142 93 N HN 0.439 nan 8.380 nan 0.000 0.455 94 L N 2.805 124.045 121.223 0.028 0.000 2.342 94 L HA 0.442 4.781 4.340 -0.001 0.000 0.276 94 L C -0.648 176.232 176.870 0.017 0.000 0.997 94 L CA -0.686 54.200 54.840 0.076 0.000 0.838 94 L CB 0.768 42.873 42.059 0.077 0.000 1.224 94 L HN 0.298 nan 8.230 nan 0.000 0.416 95 L N 1.329 122.551 121.223 -0.002 0.000 2.357 95 L HA 0.577 4.917 4.340 -0.001 0.000 0.273 95 L C 0.439 177.236 176.870 -0.121 0.000 1.080 95 L CA -0.321 54.472 54.840 -0.079 0.000 0.803 95 L CB 1.526 43.529 42.059 -0.093 0.000 1.174 95 L HN 0.533 nan 8.230 nan 0.000 0.443 96 S N 0.030 115.643 115.700 -0.145 0.000 2.472 96 S HA 0.316 4.785 4.470 -0.001 0.000 0.303 96 S C -0.580 173.943 174.600 -0.129 0.000 1.099 96 S CA -0.526 57.593 58.200 -0.135 0.000 1.077 96 S CB 1.342 64.470 63.200 -0.120 0.000 1.031 96 S HN 0.718 nan 8.310 nan 0.000 0.487 97 D N 3.070 123.395 120.400 -0.125 0.000 3.010 97 D HA 0.196 4.836 4.640 -0.001 0.000 0.347 97 D C 0.454 176.737 176.300 -0.030 0.000 1.340 97 D CA -0.447 53.488 54.000 -0.108 0.000 0.858 97 D CB -0.346 40.343 40.800 -0.185 0.000 1.111 97 D HN 0.641 nan 8.370 nan 0.000 0.482 98 Y N 0.807 121.042 120.300 -0.108 0.000 2.348 98 Y HA -0.217 4.332 4.550 -0.001 0.000 0.285 98 Y C 0.791 176.658 175.900 -0.056 0.000 1.173 98 Y CA 1.547 59.605 58.100 -0.069 0.000 1.263 98 Y CB 0.024 38.458 38.460 -0.044 0.000 0.974 98 Y HN 0.171 nan 8.280 nan 0.000 0.547 99 N N 0.306 119.052 118.700 0.076 0.000 2.251 99 N HA 0.050 4.789 4.740 -0.001 0.000 0.217 99 N C -0.336 175.147 175.510 -0.045 0.000 1.124 99 N CA 0.115 53.178 53.050 0.021 0.000 0.843 99 N CB 0.184 38.696 38.487 0.040 0.000 1.024 99 N HN 0.032 nan 8.380 nan 0.000 0.501 100 R N -0.227 120.227 120.500 -0.076 0.000 3.610 100 R HA -0.241 4.098 4.340 -0.001 0.000 0.274 100 R C 0.397 176.648 176.300 -0.083 0.000 1.123 100 R CA 0.562 56.605 56.100 -0.094 0.000 0.747 100 R CB -2.549 27.675 30.300 -0.126 0.000 1.149 100 R HN 0.545 nan 8.270 nan 0.000 0.471 101 E N 0.179 120.340 120.200 -0.066 0.000 2.051 101 E HA -0.039 4.311 4.350 -0.001 0.000 0.189 101 E C 1.647 178.227 176.600 -0.033 0.000 0.979 101 E CA 1.416 57.786 56.400 -0.049 0.000 0.803 101 E CB 0.176 29.853 29.700 -0.039 0.000 0.761 101 E HN 0.197 nan 8.360 nan 0.000 0.451 102 V N 2.046 121.911 119.914 -0.081 0.000 2.951 102 V HA -0.139 3.980 4.120 -0.001 0.000 0.255 102 V C 2.218 178.389 176.094 0.127 0.000 1.088 102 V CA 1.046 63.306 62.300 -0.067 0.000 1.109 102 V CB -0.502 31.043 31.823 -0.463 0.000 0.724 102 V HN 0.353 nan 8.190 nan 0.000 0.471 103 I N -2.157 118.477 120.570 0.106 0.000 2.584 103 I HA -0.030 4.140 4.170 -0.001 0.000 0.255 103 I C 2.230 178.478 176.117 0.217 0.000 1.145 103 I CA 1.369 62.798 61.300 0.215 0.000 1.462 103 I CB -0.459 37.650 38.000 0.182 0.000 1.102 103 I HN 0.082 nan 8.210 nan 0.000 0.433 104 K N 0.796 121.233 120.400 0.063 0.000 2.167 104 K HA -0.004 4.316 4.320 -0.001 0.000 0.203 104 K C 2.080 178.730 176.600 0.083 0.000 1.052 104 K CA 1.004 57.290 56.287 -0.002 0.000 0.956 104 K CB -0.100 32.306 32.500 -0.157 0.000 0.735 104 K HN 0.237 nan 8.250 nan 0.000 0.451 105 L N -0.087 121.185 121.223 0.082 0.000 2.005 105 L HA -0.127 4.213 4.340 -0.001 0.000 0.207 105 L C 1.483 178.357 176.870 0.007 0.000 1.072 105 L CA 1.784 56.656 54.840 0.053 0.000 0.744 105 L CB -0.340 41.780 42.059 0.102 0.000 0.895 105 L HN 0.098 nan 8.230 nan 0.000 0.433 106 Y N 0.379 120.657 120.300 -0.036 0.000 2.477 106 Y HA 0.138 4.687 4.550 -0.001 0.000 0.303 106 Y C 0.904 176.758 175.900 -0.076 0.000 1.202 106 Y CA 0.138 58.149 58.100 -0.148 0.000 1.282 106 Y CB -0.897 37.325 38.460 -0.395 0.000 1.071 106 Y HN 0.471 nan 8.280 nan 0.000 0.510 107 N N 0.344 119.125 118.700 0.136 0.000 2.669 107 N HA -0.181 4.558 4.740 -0.001 0.000 0.266 107 N C -1.004 174.503 175.510 -0.006 0.000 1.024 107 N CA 0.982 54.100 53.050 0.114 0.000 0.766 107 N CB -0.873 37.640 38.487 0.043 0.000 0.898 107 N HN 0.147 nan 8.380 nan 0.000 0.548 108 V N -0.960 118.964 119.914 0.016 0.000 2.965 108 V HA 0.400 4.520 4.120 -0.001 0.000 0.403 108 V C -0.508 175.551 176.094 -0.059 0.000 1.393 108 V CA -0.630 61.593 62.300 -0.128 0.000 1.554 108 V CB -0.934 30.760 31.823 -0.215 0.000 1.360 108 V HN 0.337 nan 8.190 nan 0.000 0.657 109 Y N -1.675 118.566 120.300 -0.098 0.000 2.393 109 Y HA 0.791 5.340 4.550 -0.001 0.000 0.341 109 Y C -0.098 175.748 175.900 -0.090 0.000 0.988 109 Y CA -1.348 56.712 58.100 -0.066 0.000 1.078 109 Y CB 1.129 39.577 38.460 -0.020 0.000 1.203 109 Y HN 0.267 nan 8.280 nan 0.000 0.453 110 H N 4.123 123.254 119.070 0.102 0.000 2.690 110 H HA 0.111 4.666 4.556 -0.001 0.000 0.314 110 H C 0.694 176.098 175.328 0.126 0.000 1.069 110 H CA 0.242 56.311 56.048 0.035 0.000 1.436 110 H CB 1.431 31.207 29.762 0.024 0.000 1.462 110 H HN 0.914 nan 8.280 nan 0.000 0.511 111 E N 1.640 121.982 120.200 0.236 0.000 2.130 111 E HA -0.142 4.207 4.350 -0.001 0.000 0.196 111 E C 0.324 177.006 176.600 0.137 0.000 0.998 111 E CA 1.405 57.927 56.400 0.204 0.000 0.806 111 E CB 0.419 30.196 29.700 0.127 0.000 0.738 111 E HN 0.652 nan 8.360 nan 0.000 0.459 112 D N -1.115 119.347 120.400 0.105 0.000 2.706 112 D HA 0.259 4.898 4.640 -0.001 0.000 0.225 112 D C -1.785 174.494 176.300 -0.035 0.000 1.241 112 D CA -0.592 53.429 54.000 0.036 0.000 0.784 112 D CB 1.311 42.122 40.800 0.018 0.000 1.521 112 D HN -0.085 nan 8.370 nan 0.000 0.461 113 L N 3.181 124.373 121.223 -0.052 0.000 2.528 113 L HA 0.362 4.702 4.340 -0.001 0.000 0.267 113 L C 0.071 176.904 176.870 -0.063 0.000 0.961 113 L CA -0.234 54.538 54.840 -0.114 0.000 0.866 113 L CB 1.176 43.151 42.059 -0.140 0.000 1.248 113 L HN 0.625 nan 8.230 nan 0.000 0.404 114 K N 3.925 124.290 120.400 -0.060 0.000 2.960 114 K HA -0.258 4.062 4.320 -0.001 0.000 0.259 114 K C 0.947 177.534 176.600 -0.021 0.000 1.025 114 K CA 0.882 57.149 56.287 -0.033 0.000 0.756 114 K CB -1.659 30.826 32.500 -0.024 0.000 1.221 114 K HN 1.306 nan 8.250 nan 0.000 0.483 115 G N -0.538 108.250 108.800 -0.021 0.000 2.213 115 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.236 115 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.236 115 G C 0.150 175.043 174.900 -0.012 0.000 0.991 115 G CA 0.208 45.300 45.100 -0.013 0.000 0.629 115 G HN 0.192 nan 8.290 nan 0.000 0.517 116 L N 0.875 122.088 121.223 -0.016 0.000 2.375 116 L HA 0.623 4.963 4.340 -0.001 0.000 0.271 116 L C 0.628 177.494 176.870 -0.007 0.000 1.107 116 L CA -0.738 54.093 54.840 -0.015 0.000 0.806 116 L CB 0.875 42.923 42.059 -0.018 0.000 1.146 116 L HN -0.080 nan 8.230 nan 0.000 0.447 120 A N 4.078 126.949 122.820 0.085 0.000 2.491 120 A HA 0.472 4.792 4.320 -0.001 0.000 0.261 120 A C 0.471 178.134 177.584 0.133 0.000 1.101 120 A CA 0.088 52.204 52.037 0.130 0.000 0.772 120 A CB -0.077 18.999 19.000 0.127 0.000 1.043 120 A HN 0.784 nan 8.150 nan 0.000 0.501 121 K N 1.168 121.573 120.400 0.008 0.000 2.159 121 K HA 0.133 4.452 4.320 -0.001 0.000 0.242 121 K C 0.454 177.099 176.600 0.075 0.000 1.043 121 K CA -0.186 56.033 56.287 -0.114 0.000 0.856 121 K CB 0.440 32.682 32.500 -0.430 0.000 1.072 121 K HN 0.716 nan 8.250 nan 0.000 0.514 122 R N 0.246 120.792 120.500 0.076 0.000 2.202 122 R HA 0.353 4.693 4.340 -0.001 0.000 0.334 122 R C -1.359 174.997 176.300 0.093 0.000 1.036 122 R CA -0.068 56.161 56.100 0.215 0.000 0.878 122 R CB 0.570 31.046 30.300 0.294 0.000 1.067 122 R HN 0.664 nan 8.270 nan 0.000 0.457 123 A N 3.343 126.316 122.820 0.255 0.000 2.539 123 A HA 0.619 4.938 4.320 -0.001 0.000 0.296 123 A C -1.524 176.298 177.584 0.397 0.000 1.073 123 A CA -0.633 51.497 52.037 0.156 0.000 0.700 123 A CB 2.253 21.172 19.000 -0.135 0.000 1.296 123 A HN 0.444 nan 8.150 nan 0.000 0.405 124 V N 1.879 121.981 119.914 0.314 0.000 2.462 124 V HA 0.485 4.604 4.120 -0.001 0.000 0.288 124 V C -1.484 174.687 176.094 0.128 0.000 1.020 124 V CA -0.186 62.277 62.300 0.271 0.000 0.857 124 V CB 0.774 32.678 31.823 0.134 0.000 1.013 124 V HN 0.693 nan 8.190 nan 0.000 0.431 125 F N 4.594 124.681 119.950 0.229 0.000 2.458 125 F HA 0.663 5.190 4.527 -0.001 0.000 0.330 125 F C 0.291 176.197 175.800 0.176 0.000 1.082 125 F CA -1.031 57.120 58.000 0.253 0.000 0.995 125 F CB 1.759 40.931 39.000 0.287 0.000 1.170 125 F HN 0.225 nan 8.300 nan 0.000 0.478 126 I N 3.632 124.421 120.570 0.366 0.000 2.495 126 I HA 0.266 4.435 4.170 -0.001 0.000 0.277 126 I C -1.155 175.111 176.117 0.247 0.000 1.045 126 I CA -0.617 60.818 61.300 0.224 0.000 1.135 126 I CB 1.260 39.340 38.000 0.133 0.000 1.241 126 I HN 0.180 nan 8.210 nan 0.000 0.469 127 V N 7.172 127.226 119.914 0.233 0.000 2.364 127 V HA 0.194 4.313 4.120 -0.001 0.000 0.272 127 V C 0.509 176.680 176.094 0.128 0.000 1.036 127 V CA -0.760 61.664 62.300 0.207 0.000 0.880 127 V CB 0.973 32.944 31.823 0.248 0.000 0.991 127 V HN 0.663 nan 8.190 nan 0.000 0.460 128 K N 5.070 125.529 120.400 0.099 0.000 2.258 128 K HA 0.325 4.644 4.320 -0.001 0.000 0.264 128 K C -2.059 174.551 176.600 0.016 0.000 1.007 128 K CA -1.404 54.915 56.287 0.054 0.000 0.941 128 K CB 0.207 32.735 32.500 0.047 0.000 0.966 128 K HN 0.162 nan 8.250 nan 0.000 0.480 129 P HA -0.299 nan 4.420 nan 0.000 0.225 129 P C 0.063 177.302 177.300 -0.102 0.000 1.154 129 P CA 1.957 65.032 63.100 -0.042 0.000 0.933 129 P CB -0.146 31.535 31.700 -0.031 0.000 0.790 130 D N -1.758 118.593 120.400 -0.082 0.000 2.389 130 D HA -0.009 4.630 4.640 -0.001 0.000 0.250 130 D C 1.466 177.674 176.300 -0.154 0.000 1.136 130 D CA 1.144 55.075 54.000 -0.115 0.000 0.945 130 D CB -1.166 39.597 40.800 -0.062 0.000 0.890 130 D HN 0.344 nan 8.370 nan 0.000 0.525 131 G N 1.274 109.968 108.800 -0.176 0.000 2.205 131 G HA2 -0.337 3.623 3.960 -0.001 0.000 0.269 131 G HA3 -0.337 3.623 3.960 -0.001 0.000 0.269 131 G C 0.609 175.536 174.900 0.045 0.000 0.977 131 G CA 0.964 45.986 45.100 -0.130 0.000 0.652 131 G HN 0.685 nan 8.290 nan 0.000 0.539 132 T N -1.361 113.214 114.554 0.033 0.000 2.869 132 T HA 0.582 4.931 4.350 -0.001 0.000 0.295 132 T C 0.348 175.120 174.700 0.120 0.000 0.987 132 T CA -0.252 61.890 62.100 0.070 0.000 1.109 132 T CB 2.213 71.107 68.868 0.043 0.000 0.932 132 T HN 0.770 nan 8.240 nan 0.000 0.518 133 V N 3.466 123.470 119.914 0.150 0.000 2.508 133 V HA 0.500 4.620 4.120 -0.001 0.000 0.281 133 V C 1.192 177.391 176.094 0.174 0.000 1.041 133 V CA 0.111 62.540 62.300 0.215 0.000 1.016 133 V CB 0.154 32.136 31.823 0.265 0.000 0.984 133 V HN 1.198 nan 8.190 nan 0.000 0.478 134 A N 4.140 127.078 122.820 0.196 0.000 2.192 134 A HA 0.305 4.624 4.320 -0.001 0.000 0.208 134 A C 0.308 178.005 177.584 0.189 0.000 1.220 134 A CA 0.286 52.418 52.037 0.159 0.000 0.900 134 A CB 0.329 19.416 19.000 0.144 0.000 0.937 134 A HN 0.697 nan 8.150 nan 0.000 0.487 135 Y N 0.376 120.734 120.300 0.096 0.000 2.329 135 Y HA 0.566 5.116 4.550 -0.001 0.000 0.328 135 Y C -0.600 175.305 175.900 0.008 0.000 0.992 135 Y CA -1.116 57.018 58.100 0.056 0.000 1.151 135 Y CB 1.248 39.741 38.460 0.054 0.000 1.150 135 Y HN 0.010 nan 8.280 nan 0.000 0.450 136 K N 6.730 127.121 120.400 -0.015 0.000 2.616 136 K HA 0.206 4.525 4.320 -0.001 0.000 0.241 136 K C -2.115 174.385 176.600 -0.166 0.000 0.961 136 K CA -0.527 55.648 56.287 -0.188 0.000 0.942 136 K CB 0.733 33.155 32.500 -0.130 0.000 1.153 136 K HN 0.743 nan 8.250 nan 0.000 0.452 137 W N 5.696 126.826 121.300 -0.282 0.000 2.362 137 W HA 0.440 5.099 4.660 -0.001 0.000 0.316 137 W C -1.672 174.705 176.519 -0.238 0.000 1.024 137 W CA -0.512 56.733 57.345 -0.167 0.000 1.270 137 W CB 0.989 30.513 29.460 0.106 0.000 1.273 137 W HN 0.072 nan 8.180 nan 0.000 0.424 138 V N 6.155 125.586 119.914 -0.805 0.000 2.525 138 V HA 0.442 4.562 4.120 -0.001 0.000 0.299 138 V C -0.076 175.499 176.094 -0.865 0.000 1.034 138 V CA -0.666 61.163 62.300 -0.784 0.000 0.863 138 V CB 1.825 33.373 31.823 -0.457 0.000 0.999 138 V HN 0.499 nan 8.190 nan 0.000 0.423 139 T N 2.633 116.643 114.554 -0.907 0.000 2.875 139 T HA 0.293 4.643 4.350 -0.001 0.000 0.284 139 T C 0.457 174.969 174.700 -0.314 0.000 0.995 139 T CA -0.350 61.402 62.100 -0.580 0.000 1.060 139 T CB 1.706 70.290 68.868 -0.474 0.000 0.967 139 T HN 0.706 nan 8.240 nan 0.000 0.476 140 D N 0.892 121.180 120.400 -0.188 0.000 2.333 140 D HA 0.015 4.655 4.640 -0.001 0.000 0.208 140 D C 0.610 176.964 176.300 0.091 0.000 0.984 140 D CA 0.412 54.366 54.000 -0.077 0.000 0.873 140 D CB 0.286 41.045 40.800 -0.068 0.000 0.935 140 D HN 0.322 nan 8.370 nan 0.000 0.521 141 N N 0.617 119.348 118.700 0.051 0.000 2.476 141 N HA 0.086 4.825 4.740 -0.001 0.000 0.257 141 N C -2.018 173.568 175.510 0.127 0.000 0.970 141 N CA -1.868 51.236 53.050 0.090 0.000 0.938 141 N CB 1.973 40.494 38.487 0.056 0.000 1.144 141 N HN -0.173 nan 8.380 nan 0.000 0.500 142 P HA -0.109 nan 4.420 nan 0.000 0.223 142 P C 1.097 178.499 177.300 0.170 0.000 1.144 142 P CA 0.829 64.046 63.100 0.194 0.000 0.783 142 P CB 0.503 32.281 31.700 0.130 0.000 0.771 143 L N -1.380 119.924 121.223 0.136 0.000 2.591 143 L HA 0.105 4.444 4.340 -0.001 0.000 0.228 143 L C 0.719 177.693 176.870 0.174 0.000 1.133 143 L CA 0.057 54.981 54.840 0.140 0.000 0.880 143 L CB -0.576 41.542 42.059 0.099 0.000 1.033 143 L HN -0.100 nan 8.230 nan 0.000 0.450 144 N N 1.330 120.151 118.700 0.202 0.000 2.444 144 N HA 0.186 4.926 4.740 -0.001 0.000 0.271 144 N C -0.276 175.474 175.510 0.399 0.000 1.069 144 N CA 0.025 53.233 53.050 0.265 0.000 0.965 144 N CB 1.059 39.697 38.487 0.252 0.000 1.092 144 N HN 0.169 nan 8.380 nan 0.000 0.476 145 E N 2.192 122.591 120.200 0.331 0.000 2.319 145 E HA 0.318 4.668 4.350 -0.001 0.000 0.268 145 E C -1.904 174.668 176.600 -0.045 0.000 1.050 145 E CA -1.505 55.053 56.400 0.263 0.000 0.878 145 E CB 0.923 30.851 29.700 0.380 0.000 1.066 145 E HN 0.400 nan 8.360 nan 0.000 0.406 146 P HA 0.005 nan 4.420 nan 0.000 0.277 146 P C -0.569 176.161 177.300 -0.949 0.000 1.271 146 P CA -0.288 61.814 63.100 -1.663 0.000 0.795 146 P CB 0.598 31.192 31.700 -1.843 0.000 1.101 147 D N -0.006 119.935 120.400 -0.764 0.000 2.608 147 D HA 0.015 4.655 4.640 -0.001 0.000 0.224 147 D C 0.903 177.022 176.300 -0.301 0.000 1.123 147 D CA -0.320 53.483 54.000 -0.329 0.000 1.030 147 D CB -0.675 40.014 40.800 -0.185 0.000 1.093 147 D HN 0.137 nan 8.370 nan 0.000 0.497 148 Y N 0.941 121.037 120.300 -0.340 0.000 2.062 148 Y HA -0.307 4.242 4.550 -0.001 0.000 0.273 148 Y C 2.255 177.982 175.900 -0.289 0.000 1.206 148 Y CA 1.520 59.374 58.100 -0.411 0.000 1.125 148 Y CB -0.394 37.786 38.460 -0.467 0.000 0.951 148 Y HN 0.318 nan 8.280 nan 0.000 0.501 149 D N -0.110 120.275 120.400 -0.025 0.000 2.106 149 D HA -0.221 4.419 4.640 -0.001 0.000 0.191 149 D C 2.130 178.400 176.300 -0.050 0.000 0.997 149 D CA 1.677 55.650 54.000 -0.045 0.000 0.834 149 D CB -0.285 40.497 40.800 -0.030 0.000 0.956 149 D HN 0.513 nan 8.370 nan 0.000 0.448 150 E N 0.325 120.500 120.200 -0.043 0.000 2.150 150 E HA -0.121 4.228 4.350 -0.001 0.000 0.193 150 E C 2.298 178.879 176.600 -0.031 0.000 0.985 150 E CA 0.333 56.732 56.400 -0.002 0.000 0.814 150 E CB 0.232 29.961 29.700 0.049 0.000 0.752 150 E HN 0.034 nan 8.360 nan 0.000 0.466 151 V N 0.641 120.464 119.914 -0.153 0.000 2.324 151 V HA -0.282 3.837 4.120 -0.001 0.000 0.250 151 V C 2.392 178.381 176.094 -0.174 0.000 1.060 151 V CA 1.613 63.726 62.300 -0.312 0.000 1.042 151 V CB -0.401 31.226 31.823 -0.327 0.000 0.650 151 V HN 0.191 nan 8.190 nan 0.000 0.450 152 V N 0.096 119.948 119.914 -0.103 0.000 2.488 152 V HA -0.144 3.976 4.120 -0.001 0.000 0.246 152 V C 2.534 178.609 176.094 -0.032 0.000 1.046 152 V CA 1.835 64.101 62.300 -0.057 0.000 1.053 152 V CB -0.746 31.048 31.823 -0.049 0.000 0.679 152 V HN 0.560 nan 8.190 nan 0.000 0.458 153 R N 1.479 121.965 120.500 -0.024 0.000 2.080 153 R HA -0.157 4.182 4.340 -0.001 0.000 0.236 153 R C 1.936 178.248 176.300 0.020 0.000 1.137 153 R CA 1.946 58.046 56.100 -0.000 0.000 0.943 153 R CB -0.648 29.656 30.300 0.006 0.000 0.846 153 R HN 0.397 nan 8.270 nan 0.000 0.431 154 E N 0.083 120.309 120.200 0.044 0.000 2.482 154 E HA 0.035 4.384 4.350 -0.001 0.000 0.196 154 E C 1.552 178.188 176.600 0.060 0.000 1.047 154 E CA 0.871 57.323 56.400 0.086 0.000 0.869 154 E CB 0.140 29.965 29.700 0.208 0.000 0.836 154 E HN 0.521 nan 8.360 nan 0.000 0.520 155 A N 1.562 124.389 122.820 0.011 0.000 1.855 155 A HA -0.105 4.215 4.320 -0.001 0.000 0.213 155 A C 2.079 179.671 177.584 0.013 0.000 1.195 155 A CA 0.926 52.964 52.037 0.000 0.000 0.610 155 A CB -0.371 18.611 19.000 -0.031 0.000 0.837 155 A HN 0.119 nan 8.150 nan 0.000 0.444 156 N N 0.149 118.853 118.700 0.008 0.000 2.289 156 N HA -0.096 4.644 4.740 -0.001 0.000 0.184 156 N C 1.302 176.822 175.510 0.016 0.000 1.016 156 N CA 0.875 53.931 53.050 0.009 0.000 0.872 156 N CB -0.245 38.245 38.487 0.005 0.000 0.973 156 N HN 0.460 nan 8.380 nan 0.000 0.433 157 K N 0.041 120.455 120.400 0.023 0.000 2.585 157 K HA 0.021 4.341 4.320 -0.001 0.000 0.194 157 K C 1.270 177.888 176.600 0.030 0.000 1.037 157 K CA 0.411 56.715 56.287 0.028 0.000 0.964 157 K CB 0.243 32.766 32.500 0.038 0.000 0.787 157 K HN 0.316 nan 8.250 nan 0.000 0.488 158 I N -1.640 118.948 120.570 0.030 0.000 3.971 158 I HA 0.010 4.179 4.170 -0.001 0.000 0.303 158 I C 1.945 178.074 176.117 0.021 0.000 1.233 158 I CA 0.166 61.484 61.300 0.030 0.000 1.346 158 I CB 0.166 38.190 38.000 0.041 0.000 1.273 158 I HN -0.053 nan 8.210 nan 0.000 0.448 159 A N 1.182 124.012 122.820 0.017 0.000 2.067 159 A HA 0.024 4.344 4.320 -0.001 0.000 0.219 159 A C 2.244 179.834 177.584 0.010 0.000 1.158 159 A CA 1.713 53.757 52.037 0.012 0.000 0.661 159 A CB -0.996 18.010 19.000 0.010 0.000 0.801 159 A HN 0.433 nan 8.150 nan 0.000 0.452 160 G N -0.534 108.273 108.800 0.011 0.000 2.404 160 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.213 160 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.213 160 G C 1.347 176.252 174.900 0.009 0.000 1.189 160 G CA 0.797 45.902 45.100 0.009 0.000 0.796 160 G HN 0.597 nan 8.290 nan 0.000 0.532 161 E N -0.364 119.842 120.200 0.011 0.000 2.284 161 E HA -0.144 4.206 4.350 -0.001 0.000 0.200 161 E C 0.941 177.545 176.600 0.007 0.000 1.008 161 E CA 0.449 56.855 56.400 0.010 0.000 0.829 161 E CB -0.122 29.586 29.700 0.013 0.000 0.744 161 E HN 0.276 nan 8.360 nan 0.000 0.491 162 L N 0.947 122.174 121.223 0.007 0.000 2.888 162 L HA 0.205 4.545 4.340 -0.001 0.000 0.237 162 L C -0.621 176.251 176.870 0.003 0.000 1.288 162 L CA 0.037 54.879 54.840 0.004 0.000 1.110 162 L CB 0.806 42.867 42.059 0.003 0.000 1.441 162 L HN -0.081 nan 8.230 nan 0.000 0.474 163 V N 0.000 119.916 119.914 0.003 0.000 2.409 163 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 163 V CA 0.000 62.301 62.300 0.002 0.000 1.235 163 V CB 0.000 31.825 31.823 0.003 0.000 1.184 163 V HN 0.000 nan 8.190 nan 0.000 0.556