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 3f63_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKLNPQH DATA SEQUENCE CIPTLVDEDG FVLWESRAIQ IYLVEKYGAH DADLAERLYP SDPRRRAVVH DATA SEQUENCE QRLFFDVAVL YQRFAEYYYP QIFGQKVPVG DPGRLRSMEQ ALEFLNTFLE DATA SEQUENCE GEQYVAGGDD PTIADLSILA TIATYEVAGY DLRRYENVQR WYERTSAIVP DATA SEQUENCE GADKNVEGAK VFGRYFTQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.318 176.300 0.031 0.000 1.140 1 M CA 0.000 55.311 55.300 0.018 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 D N 2.579 123.018 120.400 0.064 0.000 2.389 2 D HA 0.393 5.035 4.640 0.002 0.000 0.247 2 D C -1.165 175.201 176.300 0.111 0.000 1.128 2 D CA 0.587 54.596 54.000 0.016 0.000 0.884 2 D CB 1.124 41.912 40.800 -0.020 0.000 1.194 2 D HN 0.347 nan 8.370 nan 0.000 0.441 3 F N 3.305 123.152 119.950 -0.172 0.000 2.513 3 F HA 0.255 4.783 4.527 0.002 0.000 0.358 3 F C -1.425 174.356 175.800 -0.032 0.000 1.118 3 F CA -0.988 56.976 58.000 -0.060 0.000 1.037 3 F CB 0.312 39.236 39.000 -0.128 0.000 1.276 3 F HN 0.148 nan 8.300 nan 0.000 0.446 4 Y N 7.146 127.382 120.300 -0.106 0.000 2.436 4 Y HA 0.388 4.939 4.550 0.003 0.000 0.343 4 Y C -0.203 175.554 175.900 -0.239 0.000 1.008 4 Y CA -0.043 58.045 58.100 -0.019 0.000 1.241 4 Y CB 0.218 38.832 38.460 0.256 0.000 1.153 4 Y HN 0.618 nan 8.280 nan 0.000 0.521 5 Y N 1.050 121.170 120.300 -0.299 0.000 2.725 5 Y HA 0.817 5.368 4.550 0.002 0.000 0.333 5 Y C -2.415 173.403 175.900 -0.136 0.000 1.242 5 Y CA -1.715 56.161 58.100 -0.373 0.000 1.059 5 Y CB 1.314 39.330 38.460 -0.741 0.000 1.306 5 Y HN 0.326 nan 8.280 nan 0.000 0.454 6 L N 2.312 123.195 121.223 -0.566 0.000 2.422 6 L HA 0.456 4.797 4.340 0.002 0.000 0.264 6 L C -1.934 174.736 176.870 -0.333 0.000 0.984 6 L CA -2.136 52.316 54.840 -0.647 0.000 0.819 6 L CB 3.153 45.069 42.059 -0.237 0.000 1.330 6 L HN 0.488 nan 8.230 nan 0.000 0.410 7 P HA -0.119 nan 4.420 nan 0.000 0.218 7 P C 1.271 178.665 177.300 0.157 0.000 1.149 7 P CA 1.272 64.451 63.100 0.132 0.000 0.817 7 P CB 0.284 32.066 31.700 0.136 0.000 0.785 8 G N -0.133 108.766 108.800 0.165 0.000 2.471 8 G HA2 -0.163 3.798 3.960 0.002 0.000 0.219 8 G HA3 -0.163 3.798 3.960 0.002 0.000 0.219 8 G C 0.842 175.855 174.900 0.188 0.000 1.125 8 G CA 0.187 45.483 45.100 0.327 0.000 0.775 8 G HN 0.415 nan 8.290 nan 0.000 0.548 9 S N 0.598 116.364 115.700 0.110 0.000 2.465 9 S HA 0.466 4.937 4.470 0.002 0.000 0.280 9 S C 1.741 176.319 174.600 -0.037 0.000 1.232 9 S CA 0.325 58.528 58.200 0.004 0.000 1.066 9 S CB 0.954 64.172 63.200 0.030 0.000 0.929 9 S HN 0.486 nan 8.310 nan 0.000 0.494 10 A N 8.442 131.160 122.820 -0.170 0.000 1.873 10 A HA -0.015 4.306 4.320 0.002 0.000 0.218 10 A C -0.120 177.403 177.584 -0.102 0.000 1.193 10 A CA 1.559 53.505 52.037 -0.152 0.000 0.629 10 A CB -1.706 17.141 19.000 -0.256 0.000 0.826 10 A HN 0.773 nan 8.150 nan 0.000 0.447 11 P HA -0.104 nan 4.420 nan 0.000 0.218 11 P C 1.476 178.831 177.300 0.092 0.000 1.149 11 P CA 1.330 64.397 63.100 -0.055 0.000 0.817 11 P CB -0.450 31.201 31.700 -0.081 0.000 0.785 12 C N -0.065 119.319 119.300 0.141 0.000 2.429 12 C HA -0.054 4.407 4.460 0.002 0.000 0.277 12 C C 2.914 178.127 174.990 0.372 0.000 1.262 12 C CA 0.758 59.983 59.018 0.344 0.000 1.733 12 C CB -1.635 26.294 27.740 0.316 0.000 2.010 12 C HN 0.260 nan 8.230 nan 0.000 0.483 13 R N 0.806 121.437 120.500 0.218 0.000 2.092 13 R HA -0.066 4.275 4.340 0.002 0.000 0.231 13 R C 2.412 178.774 176.300 0.103 0.000 1.119 13 R CA 1.398 57.596 56.100 0.163 0.000 0.970 13 R CB -0.443 29.933 30.300 0.125 0.000 0.864 13 R HN 0.553 nan 8.270 nan 0.000 0.440 14 A N 0.699 123.573 122.820 0.089 0.000 1.908 14 A HA -0.144 4.177 4.320 0.002 0.000 0.218 14 A C 2.317 179.924 177.584 0.040 0.000 1.181 14 A CA 1.567 53.641 52.037 0.062 0.000 0.627 14 A CB -0.573 18.458 19.000 0.052 0.000 0.818 14 A HN 0.123 nan 8.150 nan 0.000 0.445 15 V N -0.131 119.825 119.914 0.070 0.000 2.343 15 V HA -0.321 3.800 4.120 0.002 0.000 0.247 15 V C 2.628 178.620 176.094 -0.170 0.000 1.051 15 V CA 2.198 64.490 62.300 -0.013 0.000 1.036 15 V CB -0.987 30.895 31.823 0.099 0.000 0.654 15 V HN 0.630 nan 8.190 nan 0.000 0.451 16 Q N -0.779 118.934 119.800 -0.145 0.000 2.077 16 Q HA -0.249 4.092 4.340 0.002 0.000 0.206 16 Q C 2.317 178.241 176.000 -0.126 0.000 0.989 16 Q CA 1.984 57.667 55.803 -0.198 0.000 0.853 16 Q CB -0.254 28.446 28.738 -0.063 0.000 0.907 16 Q HN 0.575 nan 8.270 nan 0.000 0.418 17 M N -0.381 119.185 119.600 -0.057 0.000 2.117 17 M HA -0.149 4.332 4.480 0.002 0.000 0.262 17 M C 2.183 178.449 176.300 -0.058 0.000 1.065 17 M CA 1.440 56.714 55.300 -0.044 0.000 1.114 17 M CB -0.263 32.331 32.600 -0.011 0.000 1.361 17 M HN 0.203 nan 8.290 nan 0.000 0.408 18 T N 0.760 115.278 114.554 -0.060 0.000 2.737 18 T HA -0.078 4.274 4.350 0.002 0.000 0.265 18 T C 1.915 176.563 174.700 -0.086 0.000 1.038 18 T CA 1.482 63.545 62.100 -0.062 0.000 1.144 18 T CB -0.406 68.432 68.868 -0.050 0.000 0.866 18 T HN 0.481 nan 8.240 nan 0.000 0.434 19 A N 1.674 124.410 122.820 -0.140 0.000 1.908 19 A HA 0.080 4.402 4.320 0.002 0.000 0.218 19 A C 2.675 180.184 177.584 -0.125 0.000 1.181 19 A CA 1.983 53.917 52.037 -0.171 0.000 0.627 19 A CB -1.217 17.612 19.000 -0.284 0.000 0.818 19 A HN 0.517 nan 8.150 nan 0.000 0.445 20 A N -0.147 122.603 122.820 -0.116 0.000 1.883 20 A HA 0.117 4.439 4.320 0.002 0.000 0.217 20 A C 2.526 180.076 177.584 -0.057 0.000 1.186 20 A CA 2.268 54.256 52.037 -0.082 0.000 0.624 20 A CB -1.108 17.848 19.000 -0.073 0.000 0.822 20 A HN 1.165 nan 8.150 nan 0.000 0.444 21 A N -0.258 122.530 122.820 -0.054 0.000 1.940 21 A HA -0.025 4.297 4.320 0.002 0.000 0.219 21 A C 2.098 179.664 177.584 -0.030 0.000 1.176 21 A CA 2.181 54.193 52.037 -0.042 0.000 0.631 21 A CB -0.975 17.999 19.000 -0.043 0.000 0.814 21 A HN 1.232 nan 8.150 nan 0.000 0.446 22 V N -4.250 115.650 119.914 -0.024 0.000 3.647 22 V HA 0.539 4.660 4.120 0.002 0.000 0.279 22 V C 1.259 177.385 176.094 0.053 0.000 1.314 22 V CA 0.634 62.943 62.300 0.014 0.000 1.125 22 V CB -0.780 31.063 31.823 0.033 0.000 0.907 22 V HN 1.557 nan 8.190 nan 0.000 0.434 23 G N 0.198 109.002 108.800 0.008 0.000 2.160 23 G HA2 -0.184 3.777 3.960 0.002 0.000 0.244 23 G HA3 -0.184 3.777 3.960 0.002 0.000 0.244 23 G C -0.075 174.817 174.900 -0.014 0.000 1.022 23 G CA 0.134 45.240 45.100 0.010 0.000 0.741 23 G HN 0.807 nan 8.290 nan 0.000 0.508 24 V N 0.185 120.063 119.914 -0.061 0.000 2.394 24 V HA 0.552 4.674 4.120 0.002 0.000 0.282 24 V C 0.425 176.432 176.094 -0.145 0.000 1.031 24 V CA -0.684 61.543 62.300 -0.122 0.000 0.881 24 V CB 1.757 33.448 31.823 -0.220 0.000 0.982 24 V HN 0.386 nan 8.190 nan 0.000 0.451 25 E N 4.077 124.200 120.200 -0.128 0.000 2.259 25 E HA 0.471 4.823 4.350 0.002 0.000 0.281 25 E C -0.947 175.559 176.600 -0.157 0.000 1.027 25 E CA -0.123 56.201 56.400 -0.126 0.000 0.838 25 E CB 0.932 30.582 29.700 -0.083 0.000 1.066 25 E HN 0.520 nan 8.360 nan 0.000 0.401 26 L N 3.910 125.017 121.223 -0.193 0.000 2.289 26 L HA 0.377 4.718 4.340 0.002 0.000 0.285 26 L C 0.143 176.947 176.870 -0.111 0.000 1.049 26 L CA -0.918 53.803 54.840 -0.198 0.000 0.804 26 L CB 1.040 42.860 42.059 -0.399 0.000 1.195 26 L HN 0.452 nan 8.230 nan 0.000 0.428 27 N N 3.989 122.655 118.700 -0.057 0.000 2.415 27 N HA 0.245 4.986 4.740 0.002 0.000 0.250 27 N C -0.818 174.675 175.510 -0.027 0.000 1.127 27 N CA -0.153 52.873 53.050 -0.039 0.000 0.945 27 N CB 0.329 38.797 38.487 -0.031 0.000 1.196 27 N HN 0.457 nan 8.380 nan 0.000 0.499 28 L N 3.390 124.593 121.223 -0.034 0.000 2.360 28 L HA 0.248 4.589 4.340 0.002 0.000 0.276 28 L C 0.528 177.428 176.870 0.051 0.000 1.121 28 L CA 0.020 54.841 54.840 -0.031 0.000 0.845 28 L CB 0.523 42.532 42.059 -0.084 0.000 1.143 28 L HN 0.375 nan 8.230 nan 0.000 0.452 29 K N 5.419 125.864 120.400 0.075 0.000 2.579 29 K HA 0.406 4.727 4.320 0.002 0.000 0.225 29 K C -0.860 175.822 176.600 0.136 0.000 0.992 29 K CA -0.522 55.763 56.287 -0.005 0.000 1.018 29 K CB 1.422 33.686 32.500 -0.394 0.000 1.249 29 K HN 0.478 nan 8.250 nan 0.000 0.489 30 L N 2.107 123.412 121.223 0.135 0.000 2.540 30 L HA 0.025 4.366 4.340 0.002 0.000 0.276 30 L C 0.121 176.974 176.870 -0.029 0.000 1.212 30 L CA 0.732 55.549 54.840 -0.040 0.000 0.893 30 L CB 0.158 42.180 42.059 -0.062 0.000 1.138 30 L HN 0.510 nan 8.230 nan 0.000 0.491 31 T N 3.011 117.507 114.554 -0.096 0.000 2.963 31 T HA 0.133 4.485 4.350 0.002 0.000 0.328 31 T C -0.078 174.524 174.700 -0.163 0.000 1.048 31 T CA -0.568 61.479 62.100 -0.088 0.000 1.033 31 T CB 0.449 69.283 68.868 -0.057 0.000 1.010 31 T HN 0.445 nan 8.240 nan 0.000 0.469 32 N N 4.238 122.861 118.700 -0.128 0.000 2.402 32 N HA 0.158 4.899 4.740 0.002 0.000 0.252 32 N C 1.155 176.575 175.510 -0.150 0.000 1.118 32 N CA -0.159 52.815 53.050 -0.127 0.000 0.945 32 N CB 0.603 39.041 38.487 -0.082 0.000 1.147 32 N HN 0.561 nan 8.380 nan 0.000 0.495 33 L N 2.827 123.898 121.223 -0.252 0.000 2.027 33 L HA -0.138 4.203 4.340 0.002 0.000 0.206 33 L C 2.290 179.050 176.870 -0.184 0.000 1.074 33 L CA 0.845 55.421 54.840 -0.441 0.000 0.745 33 L CB -0.286 41.407 42.059 -0.610 0.000 0.898 33 L HN 0.526 nan 8.230 nan 0.000 0.433 34 M N -0.017 119.497 119.600 -0.144 0.000 2.267 34 M HA -0.152 4.329 4.480 0.002 0.000 0.263 34 M C 2.209 178.477 176.300 -0.052 0.000 1.063 34 M CA 1.643 56.888 55.300 -0.090 0.000 1.090 34 M CB -1.235 31.330 32.600 -0.057 0.000 1.392 34 M HN 0.321 nan 8.290 nan 0.000 0.422 35 A N -0.930 121.862 122.820 -0.047 0.000 2.275 35 A HA 0.437 4.758 4.320 0.002 0.000 0.212 35 A C 1.651 179.217 177.584 -0.029 0.000 1.201 35 A CA 0.821 52.836 52.037 -0.037 0.000 0.843 35 A CB -0.535 18.440 19.000 -0.041 0.000 0.873 35 A HN 0.614 nan 8.150 nan 0.000 0.492 36 G N -0.281 108.529 108.800 0.017 0.000 2.147 36 G HA2 -0.280 3.681 3.960 0.002 0.000 0.244 36 G HA3 -0.280 3.681 3.960 0.002 0.000 0.244 36 G C 0.502 175.362 174.900 -0.066 0.000 1.005 36 G CA 0.623 45.709 45.100 -0.024 0.000 0.713 36 G HN 0.592 nan 8.290 nan 0.000 0.515 37 E N -0.279 119.922 120.200 0.001 0.000 2.204 37 E HA -0.136 4.215 4.350 0.002 0.000 0.194 37 E C 2.081 178.528 176.600 -0.256 0.000 0.989 37 E CA 1.061 57.403 56.400 -0.098 0.000 0.824 37 E CB -0.187 29.458 29.700 -0.091 0.000 0.756 37 E HN 0.907 nan 8.360 nan 0.000 0.477 38 H N -0.540 118.201 119.070 -0.549 0.000 2.559 38 H HA 0.056 4.613 4.556 0.002 0.000 0.273 38 H C 1.290 176.396 175.328 -0.371 0.000 1.000 38 H CA 0.532 56.045 56.048 -0.892 0.000 1.195 38 H CB 0.011 29.363 29.762 -0.682 0.000 1.368 38 H HN 0.097 nan 8.280 nan 0.000 0.592 39 M N 0.870 120.115 119.600 -0.592 0.000 2.383 39 M HA 0.207 4.688 4.480 0.002 0.000 0.247 39 M C 0.188 176.368 176.300 -0.201 0.000 1.117 39 M CA -0.134 54.895 55.300 -0.452 0.000 0.995 39 M CB 0.154 32.415 32.600 -0.565 0.000 1.480 39 M HN 0.047 nan 8.290 nan 0.000 0.485 40 K N 1.747 122.073 120.400 -0.123 0.000 2.326 40 K HA 0.095 4.416 4.320 0.002 0.000 0.275 40 K C -1.407 175.195 176.600 0.003 0.000 1.018 40 K CA -1.309 54.952 56.287 -0.044 0.000 0.962 40 K CB 0.737 33.230 32.500 -0.011 0.000 0.953 40 K HN -0.100 nan 8.250 nan 0.000 0.475 41 P HA -0.273 nan 4.420 nan 0.000 0.216 41 P C 0.893 178.193 177.300 -0.000 0.000 1.153 41 P CA 1.552 64.647 63.100 -0.009 0.000 0.858 41 P CB 0.159 31.851 31.700 -0.013 0.000 0.789 42 E N -0.512 119.698 120.200 0.016 0.000 2.106 42 E HA -0.192 4.159 4.350 0.002 0.000 0.192 42 E C 2.131 178.718 176.600 -0.021 0.000 0.984 42 E CA 0.918 57.322 56.400 0.007 0.000 0.806 42 E CB -1.415 28.306 29.700 0.034 0.000 0.750 42 E HN 0.230 nan 8.360 nan 0.000 0.458 43 F N 1.809 121.678 119.950 -0.136 0.000 2.113 43 F HA -0.012 4.516 4.527 0.003 0.000 0.297 43 F C 2.364 178.033 175.800 -0.219 0.000 1.103 43 F CA 1.133 58.998 58.000 -0.224 0.000 1.248 43 F CB -0.118 38.755 39.000 -0.212 0.000 0.999 43 F HN -0.119 nan 8.300 nan 0.000 0.475 44 L N -0.030 121.213 121.223 0.032 0.000 2.127 44 L HA -0.257 4.084 4.340 0.002 0.000 0.211 44 L C 2.253 179.033 176.870 -0.150 0.000 1.089 44 L CA 1.462 56.270 54.840 -0.053 0.000 0.757 44 L CB -0.628 41.427 42.059 -0.007 0.000 0.899 44 L HN 0.101 nan 8.230 nan 0.000 0.434 45 K N -0.086 120.235 120.400 -0.130 0.000 2.148 45 K HA -0.093 4.228 4.320 0.002 0.000 0.204 45 K C 2.044 178.540 176.600 -0.174 0.000 1.050 45 K CA 0.987 57.203 56.287 -0.118 0.000 0.942 45 K CB -0.011 32.446 32.500 -0.072 0.000 0.724 45 K HN 0.246 nan 8.250 nan 0.000 0.446 46 L N 0.064 121.106 121.223 -0.301 0.000 2.095 46 L HA -0.060 4.282 4.340 0.002 0.000 0.204 46 L C 0.681 177.282 176.870 -0.449 0.000 1.080 46 L CA 0.510 55.131 54.840 -0.364 0.000 0.759 46 L CB -0.053 41.676 42.059 -0.550 0.000 0.914 46 L HN 0.168 nan 8.230 nan 0.000 0.439 47 N N -0.617 117.664 118.700 -0.698 0.000 2.607 47 N HA 0.159 4.901 4.740 0.002 0.000 0.271 47 N C -2.204 172.885 175.510 -0.702 0.000 1.142 47 N CA -1.780 50.645 53.050 -1.042 0.000 0.810 47 N CB 1.412 39.092 38.487 -1.346 0.000 1.306 47 N HN -0.233 nan 8.380 nan 0.000 0.536 48 P HA -0.108 nan 4.420 nan 0.000 0.226 48 P C 0.784 177.881 177.300 -0.339 0.000 1.153 48 P CA 0.879 63.823 63.100 -0.260 0.000 0.777 48 P CB 0.530 32.152 31.700 -0.129 0.000 0.794 49 Q N 0.080 119.537 119.800 -0.570 0.000 2.482 49 Q HA -0.083 4.259 4.340 0.002 0.000 0.209 49 Q C -0.135 175.384 176.000 -0.801 0.000 0.961 49 Q CA 0.083 55.500 55.803 -0.644 0.000 0.945 49 Q CB -0.946 27.528 28.738 -0.439 0.000 1.012 49 Q HN 0.433 nan 8.270 nan 0.000 0.515 50 H N -2.852 116.098 119.070 -0.200 0.000 2.506 50 H HA -0.204 4.354 4.556 0.003 0.000 0.323 50 H C -1.233 174.180 175.328 0.141 0.000 1.076 50 H CA 0.436 56.535 56.048 0.085 0.000 1.108 50 H CB -2.996 26.762 29.762 -0.007 0.000 1.569 50 H HN 0.289 nan 8.280 nan 0.000 0.399 51 C N 0.147 119.528 119.300 0.135 0.000 2.994 51 C HA 0.889 5.351 4.460 0.002 0.000 0.304 51 C C 0.516 175.586 174.990 0.133 0.000 1.273 51 C CA -0.967 58.108 59.018 0.095 0.000 1.537 51 C CB 1.385 29.143 27.740 0.029 0.000 2.001 51 C HN 0.986 nan 8.230 nan 0.000 0.471 52 I N -0.514 120.101 120.570 0.076 0.000 2.603 52 I HA 0.799 4.970 4.170 0.002 0.000 0.300 52 I C -2.555 173.605 176.117 0.071 0.000 1.017 52 I CA -2.246 59.103 61.300 0.082 0.000 1.098 52 I CB 1.992 39.995 38.000 0.004 0.000 1.279 52 I HN 0.529 nan 8.210 nan 0.000 0.437 53 P HA 0.260 nan 4.420 nan 0.000 0.278 53 P C -0.747 176.668 177.300 0.192 0.000 1.238 53 P CA -0.046 63.097 63.100 0.073 0.000 0.794 53 P CB 1.290 33.111 31.700 0.202 0.000 0.955 54 T N 2.530 117.204 114.554 0.199 0.000 2.848 54 T HA 0.445 4.796 4.350 0.002 0.000 0.285 54 T C -0.588 174.310 174.700 0.330 0.000 0.995 54 T CA -0.360 61.889 62.100 0.248 0.000 0.970 54 T CB 0.933 69.839 68.868 0.063 0.000 0.976 54 T HN 0.254 nan 8.240 nan 0.000 0.441 55 L N 4.496 125.890 121.223 0.285 0.000 2.322 55 L HA 0.784 5.126 4.340 0.002 0.000 0.281 55 L C -1.174 175.800 176.870 0.173 0.000 1.014 55 L CA -0.526 54.488 54.840 0.290 0.000 0.815 55 L CB 1.484 43.698 42.059 0.259 0.000 1.247 55 L HN 0.442 nan 8.230 nan 0.000 0.421 56 V N 4.717 124.754 119.914 0.204 0.000 2.350 56 V HA 0.374 4.496 4.120 0.002 0.000 0.285 56 V C -0.377 175.820 176.094 0.171 0.000 1.014 56 V CA -0.794 61.596 62.300 0.151 0.000 0.831 56 V CB 1.143 33.075 31.823 0.182 0.000 1.000 56 V HN 0.897 nan 8.190 nan 0.000 0.433 57 D N 4.138 124.672 120.400 0.223 0.000 2.414 57 D HA 0.039 4.680 4.640 0.002 0.000 0.259 57 D C 1.350 177.785 176.300 0.226 0.000 1.269 57 D CA -0.267 53.907 54.000 0.289 0.000 1.028 57 D CB 0.609 41.728 40.800 0.532 0.000 1.093 57 D HN 0.519 nan 8.370 nan 0.000 0.545 58 E N -0.280 120.058 120.200 0.232 0.000 2.204 58 E HA -0.231 4.121 4.350 0.002 0.000 0.195 58 E C 0.202 176.891 176.600 0.148 0.000 0.990 58 E CA 1.204 57.703 56.400 0.166 0.000 0.821 58 E CB -0.376 29.420 29.700 0.160 0.000 0.750 58 E HN 0.499 nan 8.360 nan 0.000 0.477 59 D N 0.190 120.699 120.400 0.181 0.000 2.349 59 D HA 0.144 4.785 4.640 0.002 0.000 0.214 59 D C 0.881 177.275 176.300 0.157 0.000 1.063 59 D CA 0.782 54.872 54.000 0.150 0.000 0.847 59 D CB 0.679 41.565 40.800 0.144 0.000 0.933 59 D HN 0.436 nan 8.370 nan 0.000 0.513 60 G N 1.596 110.498 108.800 0.170 0.000 2.159 60 G HA2 -0.299 3.662 3.960 0.002 0.000 0.256 60 G HA3 -0.299 3.662 3.960 0.002 0.000 0.256 60 G C 0.206 175.207 174.900 0.169 0.000 0.977 60 G CA -0.133 45.053 45.100 0.143 0.000 0.652 60 G HN 0.355 nan 8.290 nan 0.000 0.531 61 F N 1.878 121.874 119.950 0.075 0.000 2.543 61 F HA 0.506 5.033 4.527 0.001 0.000 0.375 61 F C 0.443 176.264 175.800 0.034 0.000 1.075 61 F CA -0.498 57.526 58.000 0.040 0.000 1.225 61 F CB 0.914 39.933 39.000 0.032 0.000 1.099 61 F HN 0.068 nan 8.300 nan 0.000 0.561 62 V N 7.970 127.483 119.914 -0.668 0.000 2.435 62 V HA 0.519 4.640 4.120 0.002 0.000 0.290 62 V C -0.672 174.911 176.094 -0.851 0.000 1.030 62 V CA -0.798 61.208 62.300 -0.490 0.000 0.881 62 V CB 1.260 32.999 31.823 -0.139 0.000 0.983 62 V HN 0.734 nan 8.190 nan 0.000 0.445 63 L N 5.972 126.895 121.223 -0.500 0.000 2.422 63 L HA 0.875 5.216 4.340 0.002 0.000 0.264 63 L C -1.037 175.827 176.870 -0.011 0.000 0.984 63 L CA -0.211 54.319 54.840 -0.518 0.000 0.819 63 L CB 2.062 43.795 42.059 -0.543 0.000 1.330 63 L HN 0.840 nan 8.230 nan 0.000 0.410 64 W N 2.632 123.839 121.300 -0.155 0.000 3.165 64 W HA 0.811 5.472 4.660 0.002 0.000 0.351 64 W C -0.552 175.945 176.519 -0.036 0.000 1.164 64 W CA -0.978 56.329 57.345 -0.063 0.000 1.074 64 W CB 0.314 29.736 29.460 -0.063 0.000 1.499 64 W HN 0.831 nan 8.180 nan 0.000 0.600 65 E N 0.384 120.713 120.200 0.214 0.000 7.199 65 E HA -0.200 4.151 4.350 0.002 0.000 0.263 65 E C 0.847 177.477 176.600 0.051 0.000 1.009 65 E CA 0.726 57.177 56.400 0.085 0.000 1.473 65 E CB -0.955 28.735 29.700 -0.017 0.000 0.927 65 E HN 0.967 nan 8.360 nan 0.000 0.276 66 S N 4.591 120.333 115.700 0.069 0.000 2.387 66 S HA -0.287 4.184 4.470 0.002 0.000 0.230 66 S C 1.623 176.236 174.600 0.022 0.000 1.035 66 S CA 1.513 59.756 58.200 0.072 0.000 1.014 66 S CB -0.178 63.058 63.200 0.059 0.000 0.836 66 S HN 0.649 nan 8.310 nan 0.000 0.466 67 R N 1.323 121.806 120.500 -0.029 0.000 2.153 67 R HA 0.306 4.647 4.340 0.002 0.000 0.218 67 R C 2.713 178.964 176.300 -0.083 0.000 1.072 67 R CA 0.916 56.972 56.100 -0.072 0.000 0.990 67 R CB -0.598 29.622 30.300 -0.134 0.000 0.889 67 R HN 0.559 nan 8.270 nan 0.000 0.452 68 A N 1.248 124.023 122.820 -0.075 0.000 1.898 68 A HA -0.092 4.230 4.320 0.002 0.000 0.216 68 A C 2.101 179.694 177.584 0.016 0.000 1.181 68 A CA 1.038 53.041 52.037 -0.058 0.000 0.620 68 A CB -0.383 18.555 19.000 -0.103 0.000 0.819 68 A HN 0.152 nan 8.150 nan 0.000 0.442 69 I N -0.434 120.159 120.570 0.038 0.000 2.226 69 I HA -0.327 3.844 4.170 0.002 0.000 0.245 69 I C 2.788 178.976 176.117 0.119 0.000 1.100 69 I CA 1.503 62.879 61.300 0.126 0.000 1.374 69 I CB -0.488 37.596 38.000 0.139 0.000 1.057 69 I HN 0.440 nan 8.210 nan 0.000 0.413 70 Q N 0.625 120.444 119.800 0.032 0.000 2.061 70 Q HA -0.217 4.125 4.340 0.002 0.000 0.204 70 Q C 2.378 178.331 176.000 -0.078 0.000 0.984 70 Q CA 1.709 57.498 55.803 -0.023 0.000 0.846 70 Q CB -0.186 28.520 28.738 -0.053 0.000 0.902 70 Q HN 0.540 nan 8.270 nan 0.000 0.421 71 I N -0.471 120.021 120.570 -0.130 0.000 2.226 71 I HA -0.291 3.880 4.170 0.002 0.000 0.245 71 I C 2.264 178.359 176.117 -0.035 0.000 1.100 71 I CA 1.124 62.261 61.300 -0.272 0.000 1.374 71 I CB -0.313 37.526 38.000 -0.269 0.000 1.057 71 I HN 0.212 nan 8.210 nan 0.000 0.413 72 Y N 1.598 121.885 120.300 -0.022 0.000 2.165 72 Y HA -0.247 4.304 4.550 0.002 0.000 0.286 72 Y C 2.285 178.282 175.900 0.162 0.000 1.155 72 Y CA 1.582 59.730 58.100 0.081 0.000 1.164 72 Y CB -0.338 38.212 38.460 0.150 0.000 0.978 72 Y HN 0.021 nan 8.280 nan 0.000 0.513 73 L N -1.331 119.980 121.223 0.146 0.000 2.042 73 L HA -0.255 4.086 4.340 0.002 0.000 0.210 73 L C 2.354 179.270 176.870 0.077 0.000 1.076 73 L CA 1.349 56.260 54.840 0.118 0.000 0.749 73 L CB -0.787 41.291 42.059 0.032 0.000 0.893 73 L HN 0.119 nan 8.230 nan 0.000 0.432 74 V N -0.309 119.606 119.914 0.001 0.000 2.270 74 V HA -0.261 3.860 4.120 0.002 0.000 0.245 74 V C 2.364 178.463 176.094 0.008 0.000 1.043 74 V CA 1.833 64.132 62.300 -0.002 0.000 1.014 74 V CB -0.502 31.302 31.823 -0.032 0.000 0.645 74 V HN 0.452 nan 8.190 nan 0.000 0.447 75 E N -0.104 120.093 120.200 -0.004 0.000 2.077 75 E HA -0.258 4.093 4.350 0.002 0.000 0.193 75 E C 2.238 178.762 176.600 -0.127 0.000 0.989 75 E CA 1.422 57.817 56.400 -0.009 0.000 0.800 75 E CB -0.076 29.646 29.700 0.037 0.000 0.746 75 E HN 0.508 nan 8.360 nan 0.000 0.452 76 K N -0.463 119.763 120.400 -0.289 0.000 2.202 76 K HA -0.028 4.293 4.320 0.002 0.000 0.201 76 K C 1.274 177.532 176.600 -0.570 0.000 1.051 76 K CA 0.647 56.592 56.287 -0.571 0.000 0.977 76 K CB 0.302 32.145 32.500 -1.094 0.000 0.792 76 K HN 0.077 nan 8.250 nan 0.000 0.469 77 Y N -1.731 118.492 120.300 -0.128 0.000 2.535 77 Y HA 0.280 4.831 4.550 0.002 0.000 0.264 77 Y C 2.034 178.004 175.900 0.116 0.000 1.087 77 Y CA 0.270 58.355 58.100 -0.025 0.000 1.285 77 Y CB 0.404 38.821 38.460 -0.072 0.000 1.200 77 Y HN 0.098 nan 8.280 nan 0.000 0.514 78 G N -0.348 108.540 108.800 0.146 0.000 2.595 78 G HA2 0.044 4.005 3.960 0.002 0.000 0.213 78 G HA3 0.044 4.005 3.960 0.002 0.000 0.213 78 G C 1.702 176.532 174.900 -0.117 0.000 1.141 78 G CA 0.625 45.737 45.100 0.020 0.000 0.806 78 G HN 0.341 nan 8.290 nan 0.000 0.530 79 A N 1.483 124.282 122.820 -0.035 0.000 2.172 79 A HA -0.041 4.280 4.320 0.002 0.000 0.216 79 A C 2.035 179.582 177.584 -0.061 0.000 1.154 79 A CA 1.505 53.511 52.037 -0.053 0.000 0.701 79 A CB -0.748 18.238 19.000 -0.024 0.000 0.789 79 A HN 0.676 nan 8.150 nan 0.000 0.465 80 H N -1.137 117.912 119.070 -0.035 0.000 2.456 80 H HA -0.075 4.482 4.556 0.002 0.000 0.296 80 H C -0.296 175.020 175.328 -0.019 0.000 1.079 80 H CA 1.187 57.217 56.048 -0.030 0.000 1.322 80 H CB -0.271 29.474 29.762 -0.029 0.000 1.388 80 H HN 0.368 nan 8.280 nan 0.000 0.538 81 D N 0.903 120.926 120.400 -0.629 0.000 2.479 81 D HA 0.310 4.952 4.640 0.002 0.000 0.218 81 D C 1.072 177.256 176.300 -0.194 0.000 1.131 81 D CA 0.281 54.068 54.000 -0.354 0.000 0.916 81 D CB 1.002 41.547 40.800 -0.424 0.000 1.022 81 D HN 0.335 nan 8.370 nan 0.000 0.515 82 A N 4.056 126.811 122.820 -0.108 0.000 1.883 82 A HA -0.213 4.108 4.320 0.002 0.000 0.217 82 A C 1.747 179.293 177.584 -0.064 0.000 1.186 82 A CA 1.404 53.399 52.037 -0.070 0.000 0.624 82 A CB -0.143 18.830 19.000 -0.045 0.000 0.822 82 A HN 0.541 nan 8.150 nan 0.000 0.444 83 D N -0.093 120.269 120.400 -0.062 0.000 2.097 83 D HA -0.146 4.495 4.640 0.002 0.000 0.195 83 D C 1.950 178.216 176.300 -0.056 0.000 0.989 83 D CA 1.078 55.047 54.000 -0.052 0.000 0.827 83 D CB -0.455 40.318 40.800 -0.044 0.000 0.966 83 D HN 0.338 nan 8.370 nan 0.000 0.456 84 L N 1.174 122.351 121.223 -0.077 0.000 2.012 84 L HA -0.162 4.179 4.340 0.002 0.000 0.210 84 L C 2.209 179.046 176.870 -0.055 0.000 1.073 84 L CA 1.838 56.632 54.840 -0.076 0.000 0.748 84 L CB -0.835 41.157 42.059 -0.110 0.000 0.891 84 L HN -0.077 nan 8.230 nan 0.000 0.431 85 A N -0.277 122.509 122.820 -0.057 0.000 1.898 85 A HA -0.254 4.067 4.320 0.002 0.000 0.216 85 A C 2.093 179.688 177.584 0.018 0.000 1.181 85 A CA 1.630 53.663 52.037 -0.005 0.000 0.620 85 A CB -0.556 18.439 19.000 -0.007 0.000 0.819 85 A HN 0.547 nan 8.150 nan 0.000 0.442 86 E N 0.344 120.533 120.200 -0.017 0.000 2.110 86 E HA -0.173 4.178 4.350 0.002 0.000 0.193 86 E C 2.140 178.725 176.600 -0.024 0.000 0.988 86 E CA 1.582 57.965 56.400 -0.028 0.000 0.804 86 E CB -0.247 29.429 29.700 -0.039 0.000 0.745 86 E HN 0.614 nan 8.360 nan 0.000 0.458 87 R N -0.322 120.162 120.500 -0.026 0.000 2.066 87 R HA -0.024 4.317 4.340 0.002 0.000 0.232 87 R C 2.578 178.865 176.300 -0.022 0.000 1.131 87 R CA 1.486 57.565 56.100 -0.036 0.000 0.955 87 R CB -0.443 29.827 30.300 -0.051 0.000 0.851 87 R HN 0.254 nan 8.270 nan 0.000 0.432 88 L N -1.023 120.202 121.223 0.004 0.000 2.217 88 L HA -0.092 4.249 4.340 0.002 0.000 0.211 88 L C 0.403 177.356 176.870 0.138 0.000 1.107 88 L CA 0.719 55.580 54.840 0.033 0.000 0.783 88 L CB 0.161 42.233 42.059 0.022 0.000 0.919 88 L HN 0.212 nan 8.230 nan 0.000 0.442 89 Y N 0.716 120.988 120.300 -0.047 0.000 2.517 89 Y HA 0.311 4.862 4.550 0.001 0.000 0.328 89 Y C -2.563 173.303 175.900 -0.057 0.000 1.130 89 Y CA -3.464 54.608 58.100 -0.046 0.000 1.280 89 Y CB 0.385 38.832 38.460 -0.021 0.000 1.101 89 Y HN -0.147 nan 8.280 nan 0.000 0.610 90 P HA 0.032 nan 4.420 nan 0.000 0.265 90 P C 0.629 177.754 177.300 -0.291 0.000 1.193 90 P CA 0.686 63.686 63.100 -0.166 0.000 0.765 90 P CB 1.290 32.919 31.700 -0.117 0.000 0.823 91 S N 0.438 116.009 115.700 -0.214 0.000 2.478 91 S HA -0.049 4.422 4.470 0.002 0.000 0.222 91 S C 0.593 175.092 174.600 -0.168 0.000 1.008 91 S CA 0.011 58.080 58.200 -0.220 0.000 0.928 91 S CB -0.686 62.430 63.200 -0.140 0.000 0.781 91 S HN 0.483 nan 8.310 nan 0.000 0.518 92 D N 3.424 123.744 120.400 -0.133 0.000 2.487 92 D HA 0.159 4.801 4.640 0.002 0.000 0.243 92 D C -1.578 174.653 176.300 -0.115 0.000 1.154 92 D CA -1.424 52.516 54.000 -0.101 0.000 0.876 92 D CB 0.944 41.696 40.800 -0.079 0.000 1.161 92 D HN 0.012 nan 8.370 nan 0.000 0.478 93 P HA -0.179 nan 4.420 nan 0.000 0.216 93 P C 1.199 178.454 177.300 -0.075 0.000 1.150 93 P CA 1.074 64.127 63.100 -0.077 0.000 0.843 93 P CB 0.138 31.813 31.700 -0.043 0.000 0.787 94 R N -0.201 120.260 120.500 -0.065 0.000 2.070 94 R HA -0.075 4.266 4.340 0.002 0.000 0.233 94 R C 2.373 178.626 176.300 -0.079 0.000 1.137 94 R CA 1.412 57.476 56.100 -0.060 0.000 0.945 94 R CB -0.204 30.067 30.300 -0.048 0.000 0.845 94 R HN 0.064 nan 8.270 nan 0.000 0.430 95 R N -0.275 120.171 120.500 -0.090 0.000 2.081 95 R HA -0.141 4.200 4.340 0.002 0.000 0.235 95 R C 2.469 178.681 176.300 -0.147 0.000 1.131 95 R CA 1.510 57.550 56.100 -0.100 0.000 0.960 95 R CB -0.366 29.880 30.300 -0.090 0.000 0.856 95 R HN 0.226 nan 8.270 nan 0.000 0.436 96 R N 0.801 121.174 120.500 -0.212 0.000 2.092 96 R HA -0.088 4.254 4.340 0.002 0.000 0.231 96 R C 2.196 178.279 176.300 -0.362 0.000 1.119 96 R CA 1.329 57.209 56.100 -0.367 0.000 0.970 96 R CB -0.196 29.814 30.300 -0.483 0.000 0.864 96 R HN 0.214 nan 8.270 nan 0.000 0.440 97 A N 0.213 122.932 122.820 -0.168 0.000 1.940 97 A HA -0.131 4.190 4.320 0.002 0.000 0.219 97 A C 2.202 179.777 177.584 -0.015 0.000 1.176 97 A CA 1.741 53.760 52.037 -0.029 0.000 0.631 97 A CB -0.514 18.483 19.000 -0.004 0.000 0.814 97 A HN 0.229 nan 8.150 nan 0.000 0.446 98 V N -0.435 119.436 119.914 -0.071 0.000 2.358 98 V HA -0.218 3.904 4.120 0.002 0.000 0.246 98 V C 2.553 178.616 176.094 -0.053 0.000 1.047 98 V CA 1.829 64.078 62.300 -0.085 0.000 1.035 98 V CB -0.910 30.847 31.823 -0.110 0.000 0.658 98 V HN 0.370 nan 8.190 nan 0.000 0.452 99 V N 0.084 119.965 119.914 -0.054 0.000 2.282 99 V HA -0.358 3.763 4.120 0.002 0.000 0.249 99 V C 2.281 178.448 176.094 0.121 0.000 1.057 99 V CA 2.589 64.895 62.300 0.010 0.000 1.032 99 V CB -1.004 30.822 31.823 0.005 0.000 0.645 99 V HN 0.658 nan 8.190 nan 0.000 0.447 100 H N -0.932 118.226 119.070 0.147 0.000 2.321 100 H HA -0.193 4.365 4.556 0.003 0.000 0.300 100 H C 2.527 178.038 175.328 0.304 0.000 1.087 100 H CA 1.463 57.647 56.048 0.228 0.000 1.319 100 H CB 0.005 29.940 29.762 0.289 0.000 1.379 100 H HN 0.338 nan 8.280 nan 0.000 0.501 101 Q N 1.097 121.086 119.800 0.315 0.000 2.096 101 Q HA -0.193 4.148 4.340 0.002 0.000 0.204 101 Q C 2.060 178.188 176.000 0.214 0.000 0.982 101 Q CA 1.311 57.249 55.803 0.224 0.000 0.850 101 Q CB 0.091 28.841 28.738 0.020 0.000 0.901 101 Q HN 0.372 nan 8.270 nan 0.000 0.422 102 R N 0.234 120.798 120.500 0.105 0.000 2.092 102 R HA -0.030 4.311 4.340 0.002 0.000 0.231 102 R C 2.481 178.937 176.300 0.260 0.000 1.119 102 R CA 0.669 56.849 56.100 0.133 0.000 0.970 102 R CB -0.953 29.363 30.300 0.026 0.000 0.864 102 R HN 0.347 nan 8.270 nan 0.000 0.440 103 L N -0.639 120.690 121.223 0.176 0.000 2.046 103 L HA -0.125 4.216 4.340 0.002 0.000 0.208 103 L C 2.288 179.167 176.870 0.015 0.000 1.077 103 L CA 1.333 56.209 54.840 0.060 0.000 0.747 103 L CB -0.459 41.568 42.059 -0.053 0.000 0.896 103 L HN 0.032 nan 8.230 nan 0.000 0.432 104 F N -0.978 119.067 119.950 0.158 0.000 2.146 104 F HA -0.257 4.271 4.527 0.002 0.000 0.298 104 F C 2.380 178.278 175.800 0.162 0.000 1.096 104 F CA 1.440 59.518 58.000 0.130 0.000 1.275 104 F CB -0.486 38.577 39.000 0.104 0.000 1.008 104 F HN -0.024 nan 8.300 nan 0.000 0.480 105 F N 1.398 121.498 119.950 0.249 0.000 2.091 105 F HA -0.285 4.243 4.527 0.002 0.000 0.299 105 F C 2.202 178.117 175.800 0.191 0.000 1.103 105 F CA 2.095 60.217 58.000 0.204 0.000 1.228 105 F CB -0.729 38.401 39.000 0.215 0.000 0.984 105 F HN -0.026 nan 8.300 nan 0.000 0.477 106 D N -0.128 120.350 120.400 0.130 0.000 2.092 106 D HA -0.203 4.438 4.640 0.002 0.000 0.193 106 D C 2.369 178.675 176.300 0.011 0.000 0.994 106 D CA 1.685 55.691 54.000 0.010 0.000 0.828 106 D CB -0.568 40.315 40.800 0.138 0.000 0.963 106 D HN 0.230 nan 8.370 nan 0.000 0.450 107 V N -0.257 119.690 119.914 0.054 0.000 2.358 107 V HA -0.053 4.069 4.120 0.002 0.000 0.246 107 V C 2.019 178.175 176.094 0.103 0.000 1.047 107 V CA 2.189 64.539 62.300 0.083 0.000 1.035 107 V CB -0.269 31.585 31.823 0.052 0.000 0.658 107 V HN 0.342 nan 8.190 nan 0.000 0.452 108 A N -1.946 120.925 122.820 0.086 0.000 2.169 108 A HA 0.254 4.576 4.320 0.002 0.000 0.210 108 A C 1.872 179.471 177.584 0.026 0.000 1.168 108 A CA 1.195 53.286 52.037 0.090 0.000 0.813 108 A CB 0.357 19.443 19.000 0.142 0.000 0.861 108 A HN 0.402 nan 8.150 nan 0.000 0.481 109 V N -1.440 118.416 119.914 -0.097 0.000 3.134 109 V HA 0.088 4.210 4.120 0.002 0.000 0.222 109 V C 2.039 177.985 176.094 -0.246 0.000 1.247 109 V CA 0.764 62.960 62.300 -0.174 0.000 1.281 109 V CB -0.583 31.097 31.823 -0.238 0.000 1.169 109 V HN 0.387 nan 8.190 nan 0.000 0.512 110 L N -0.396 120.518 121.223 -0.516 0.000 1.988 110 L HA -0.128 4.214 4.340 0.002 0.000 0.207 110 L C 2.330 179.256 176.870 0.094 0.000 1.071 110 L CA 2.364 57.047 54.840 -0.262 0.000 0.744 110 L CB -0.765 41.089 42.059 -0.343 0.000 0.893 110 L HN 0.456 nan 8.230 nan 0.000 0.433 111 Y N -0.448 119.866 120.300 0.022 0.000 2.200 111 Y HA -0.261 4.291 4.550 0.002 0.000 0.290 111 Y C 2.760 178.724 175.900 0.108 0.000 1.137 111 Y CA 1.926 60.089 58.100 0.104 0.000 1.163 111 Y CB -0.136 38.352 38.460 0.046 0.000 0.988 111 Y HN 0.370 nan 8.280 nan 0.000 0.518 112 Q N 0.550 120.413 119.800 0.105 0.000 2.096 112 Q HA -0.203 4.139 4.340 0.002 0.000 0.204 112 Q C 2.171 178.132 176.000 -0.065 0.000 0.982 112 Q CA 2.106 57.929 55.803 0.033 0.000 0.850 112 Q CB -0.142 28.628 28.738 0.053 0.000 0.901 112 Q HN 0.417 nan 8.270 nan 0.000 0.422 113 R N -1.207 119.272 120.500 -0.035 0.000 2.115 113 R HA -0.041 4.301 4.340 0.002 0.000 0.226 113 R C 2.090 178.339 176.300 -0.083 0.000 1.100 113 R CA 0.965 57.036 56.100 -0.047 0.000 0.980 113 R CB -0.379 29.907 30.300 -0.022 0.000 0.875 113 R HN 0.296 nan 8.270 nan 0.000 0.445 114 F N 1.679 121.477 119.950 -0.254 0.000 2.095 114 F HA -0.218 4.310 4.527 0.002 0.000 0.298 114 F C 2.268 177.867 175.800 -0.336 0.000 1.104 114 F CA 1.603 59.377 58.000 -0.377 0.000 1.232 114 F CB -0.342 38.236 39.000 -0.704 0.000 0.987 114 F HN -0.017 nan 8.300 nan 0.000 0.475 115 A N 0.313 122.825 122.820 -0.513 0.000 1.877 115 A HA -0.191 4.130 4.320 0.002 0.000 0.216 115 A C 2.145 179.366 177.584 -0.604 0.000 1.186 115 A CA 1.820 53.271 52.037 -0.977 0.000 0.620 115 A CB -0.905 17.477 19.000 -1.030 0.000 0.822 115 A HN 0.484 nan 8.150 nan 0.000 0.443 116 E N -1.457 118.553 120.200 -0.317 0.000 2.153 116 E HA -0.192 4.159 4.350 0.002 0.000 0.194 116 E C 1.765 178.285 176.600 -0.134 0.000 0.988 116 E CA 1.405 57.710 56.400 -0.157 0.000 0.811 116 E CB -0.345 29.307 29.700 -0.080 0.000 0.746 116 E HN 0.821 nan 8.360 nan 0.000 0.466 117 Y N -0.381 119.711 120.300 -0.347 0.000 2.231 117 Y HA -0.145 4.406 4.550 0.002 0.000 0.294 117 Y C 1.746 177.366 175.900 -0.468 0.000 1.120 117 Y CA 1.311 59.149 58.100 -0.438 0.000 1.141 117 Y CB -0.350 37.745 38.460 -0.609 0.000 1.022 117 Y HN -0.022 nan 8.280 nan 0.000 0.523 118 Y N -2.509 117.501 120.300 -0.485 0.000 2.389 118 Y HA -0.118 4.433 4.550 0.002 0.000 0.292 118 Y C 2.028 177.753 175.900 -0.291 0.000 1.117 118 Y CA 0.535 58.348 58.100 -0.478 0.000 1.195 118 Y CB -0.412 37.737 38.460 -0.519 0.000 1.076 118 Y HN 0.011 nan 8.280 nan 0.000 0.548 119 Y N 0.177 120.341 120.300 -0.227 0.000 2.151 119 Y HA -0.158 4.393 4.550 0.002 0.000 0.284 119 Y C -0.615 175.179 175.900 -0.177 0.000 1.166 119 Y CA 0.434 58.425 58.100 -0.182 0.000 1.163 119 Y CB -2.286 36.266 38.460 0.152 0.000 0.974 119 Y HN 0.143 nan 8.280 nan 0.000 0.511 120 P HA -0.145 nan 4.420 nan 0.000 0.219 120 P C 1.184 178.405 177.300 -0.133 0.000 1.146 120 P CA 1.773 64.842 63.100 -0.052 0.000 0.808 120 P CB -0.088 31.564 31.700 -0.081 0.000 0.779 121 Q N -0.928 118.744 119.800 -0.214 0.000 2.212 121 Q HA 0.028 4.369 4.340 0.002 0.000 0.199 121 Q C 2.023 177.846 176.000 -0.295 0.000 0.950 121 Q CA 0.940 56.606 55.803 -0.228 0.000 0.863 121 Q CB -0.183 28.421 28.738 -0.223 0.000 0.944 121 Q HN 0.397 nan 8.270 nan 0.000 0.465 122 I N -4.418 115.858 120.570 -0.490 0.000 4.187 122 I HA 0.265 4.436 4.170 0.002 0.000 0.326 122 I C 0.171 175.892 176.117 -0.661 0.000 1.302 122 I CA -0.063 60.797 61.300 -0.734 0.000 1.196 122 I CB 0.475 37.716 38.000 -1.265 0.000 1.095 122 I HN -0.165 nan 8.210 nan 0.000 0.411 123 F N 1.471 121.248 119.950 -0.289 0.000 2.594 123 F HA 0.700 5.228 4.527 0.002 0.000 0.335 123 F C 1.586 177.292 175.800 -0.156 0.000 1.058 123 F CA -0.312 57.527 58.000 -0.267 0.000 0.981 123 F CB 1.152 39.955 39.000 -0.329 0.000 1.289 123 F HN 0.129 nan 8.300 nan 0.000 0.490 124 G N 1.099 109.957 108.800 0.096 0.000 2.685 124 G HA2 -0.408 3.553 3.960 0.002 0.000 0.329 124 G HA3 -0.408 3.553 3.960 0.002 0.000 0.329 124 G C 0.863 175.766 174.900 0.004 0.000 1.271 124 G CA 1.113 46.230 45.100 0.028 0.000 1.003 124 G HN 0.701 nan 8.290 nan 0.000 0.549 125 Q N 0.477 120.275 119.800 -0.003 0.000 2.181 125 Q HA 0.014 4.355 4.340 0.002 0.000 0.205 125 Q C 0.569 176.549 176.000 -0.032 0.000 0.980 125 Q CA 1.356 57.149 55.803 -0.016 0.000 0.862 125 Q CB -0.168 28.561 28.738 -0.015 0.000 0.905 125 Q HN 0.638 nan 8.270 nan 0.000 0.429 126 K N 0.332 120.704 120.400 -0.048 0.000 4.868 126 K HA -0.142 4.179 4.320 0.002 0.000 0.324 126 K C -1.233 175.324 176.600 -0.071 0.000 0.971 126 K CA -0.093 56.146 56.287 -0.079 0.000 1.034 126 K CB -1.678 30.775 32.500 -0.079 0.000 1.672 126 K HN 0.034 nan 8.250 nan 0.000 0.426 127 V N 2.545 122.412 119.914 -0.078 0.000 2.521 127 V HA 0.000 4.121 4.120 0.002 0.000 0.286 127 V C -0.283 175.766 176.094 -0.076 0.000 1.034 127 V CA -0.939 61.320 62.300 -0.069 0.000 1.045 127 V CB 0.814 32.593 31.823 -0.074 0.000 0.974 127 V HN 0.500 nan 8.190 nan 0.000 0.480 128 P HA -0.029 nan 4.420 nan 0.000 0.225 128 P C 0.180 177.458 177.300 -0.037 0.000 1.148 128 P CA 1.024 64.100 63.100 -0.040 0.000 0.779 128 P CB 0.521 32.206 31.700 -0.025 0.000 0.780 129 V N -0.463 119.422 119.914 -0.047 0.000 2.709 129 V HA 0.713 4.834 4.120 0.002 0.000 0.308 129 V C 0.020 176.062 176.094 -0.087 0.000 1.062 129 V CA -0.826 61.451 62.300 -0.038 0.000 0.901 129 V CB 1.858 33.679 31.823 -0.004 0.000 1.003 129 V HN 0.115 nan 8.190 nan 0.000 0.425 130 G N 3.151 111.874 108.800 -0.128 0.000 2.569 130 G HA2 0.292 4.254 3.960 0.002 0.000 0.249 130 G HA3 0.292 4.254 3.960 0.002 0.000 0.249 130 G C -0.433 174.495 174.900 0.047 0.000 1.216 130 G CA -0.153 44.790 45.100 -0.262 0.000 0.845 130 G HN 0.924 nan 8.290 nan 0.000 0.568 131 D N 1.293 121.732 120.400 0.065 0.000 2.383 131 D HA 0.246 4.888 4.640 0.002 0.000 0.252 131 D C -1.156 175.230 176.300 0.144 0.000 1.166 131 D CA -1.300 52.755 54.000 0.092 0.000 0.879 131 D CB 1.521 42.350 40.800 0.048 0.000 1.164 131 D HN -0.006 nan 8.370 nan 0.000 0.462 132 P HA -0.079 nan 4.420 nan 0.000 0.215 132 P C 1.357 178.652 177.300 -0.008 0.000 1.157 132 P CA 1.166 64.284 63.100 0.031 0.000 0.868 132 P CB 0.059 31.770 31.700 0.019 0.000 0.788 133 G N 0.069 108.870 108.800 0.002 0.000 2.440 133 G HA2 -0.248 3.714 3.960 0.002 0.000 0.218 133 G HA3 -0.248 3.714 3.960 0.002 0.000 0.218 133 G C 1.671 176.554 174.900 -0.029 0.000 1.154 133 G CA 0.512 45.604 45.100 -0.013 0.000 0.767 133 G HN 0.159 nan 8.290 nan 0.000 0.552 134 R N -0.380 120.121 120.500 0.001 0.000 2.115 134 R HA 0.053 4.394 4.340 0.002 0.000 0.230 134 R C 2.417 178.621 176.300 -0.160 0.000 1.111 134 R CA 0.616 56.715 56.100 -0.001 0.000 0.976 134 R CB -0.930 29.434 30.300 0.106 0.000 0.870 134 R HN 0.432 nan 8.270 nan 0.000 0.445 135 L N 1.445 122.490 121.223 -0.296 0.000 2.027 135 L HA -0.096 4.245 4.340 0.002 0.000 0.206 135 L C 2.273 178.939 176.870 -0.339 0.000 1.074 135 L CA 1.712 56.143 54.840 -0.681 0.000 0.745 135 L CB -0.360 41.320 42.059 -0.632 0.000 0.898 135 L HN -0.075 nan 8.230 nan 0.000 0.433 136 R N -0.635 119.755 120.500 -0.183 0.000 2.091 136 R HA -0.144 4.198 4.340 0.002 0.000 0.238 136 R C 2.510 178.730 176.300 -0.132 0.000 1.136 136 R CA 1.466 57.494 56.100 -0.120 0.000 0.959 136 R CB -1.448 28.808 30.300 -0.072 0.000 0.856 136 R HN 0.511 nan 8.270 nan 0.000 0.437 137 S N 0.661 116.287 115.700 -0.123 0.000 2.368 137 S HA -0.117 4.354 4.470 0.002 0.000 0.225 137 S C 1.929 176.448 174.600 -0.135 0.000 1.030 137 S CA 1.284 59.422 58.200 -0.103 0.000 0.999 137 S CB -0.062 63.103 63.200 -0.057 0.000 0.844 137 S HN 0.307 nan 8.310 nan 0.000 0.459 138 M N 0.761 120.253 119.600 -0.179 0.000 2.132 138 M HA -0.071 4.410 4.480 0.002 0.000 0.263 138 M C 1.953 178.123 176.300 -0.217 0.000 1.065 138 M CA 1.648 56.847 55.300 -0.169 0.000 1.122 138 M CB -0.267 32.183 32.600 -0.251 0.000 1.365 138 M HN 0.365 nan 8.290 nan 0.000 0.411 139 E N -0.146 119.914 120.200 -0.232 0.000 2.118 139 E HA -0.296 4.055 4.350 0.002 0.000 0.195 139 E C 1.977 178.416 176.600 -0.267 0.000 0.992 139 E CA 1.482 57.770 56.400 -0.187 0.000 0.804 139 E CB -0.304 29.393 29.700 -0.005 0.000 0.741 139 E HN 0.657 nan 8.360 nan 0.000 0.458 140 Q N 0.514 120.139 119.800 -0.291 0.000 2.096 140 Q HA -0.196 4.145 4.340 0.002 0.000 0.204 140 Q C 2.163 177.715 176.000 -0.746 0.000 0.982 140 Q CA 1.452 56.948 55.803 -0.512 0.000 0.850 140 Q CB -0.104 28.369 28.738 -0.442 0.000 0.901 140 Q HN 0.250 nan 8.270 nan 0.000 0.422 141 A N 0.657 123.254 122.820 -0.373 0.000 1.902 141 A HA -0.165 4.157 4.320 0.002 0.000 0.217 141 A C 2.039 179.527 177.584 -0.160 0.000 1.181 141 A CA 1.189 53.176 52.037 -0.083 0.000 0.623 141 A CB -0.705 18.278 19.000 -0.029 0.000 0.818 141 A HN 0.442 nan 8.150 nan 0.000 0.443 142 L N -0.976 119.974 121.223 -0.455 0.000 2.046 142 L HA -0.203 4.138 4.340 0.002 0.000 0.208 142 L C 2.663 179.082 176.870 -0.750 0.000 1.077 142 L CA 1.715 56.092 54.840 -0.772 0.000 0.747 142 L CB -0.449 40.809 42.059 -1.335 0.000 0.896 142 L HN 0.461 nan 8.230 nan 0.000 0.432 143 E N 0.487 120.322 120.200 -0.610 0.000 2.058 143 E HA -0.234 4.118 4.350 0.002 0.000 0.194 143 E C 2.018 178.452 176.600 -0.277 0.000 0.997 143 E CA 1.683 57.923 56.400 -0.267 0.000 0.801 143 E CB -0.348 29.227 29.700 -0.209 0.000 0.746 143 E HN 0.393 nan 8.360 nan 0.000 0.450 144 F N -0.372 119.376 119.950 -0.337 0.000 2.095 144 F HA -0.219 4.310 4.527 0.003 0.000 0.298 144 F C 2.245 177.296 175.800 -1.248 0.000 1.104 144 F CA 0.541 58.126 58.000 -0.692 0.000 1.232 144 F CB -0.370 38.322 39.000 -0.512 0.000 0.987 144 F HN 0.161 nan 8.300 nan 0.000 0.475 145 L N 0.967 121.832 121.223 -0.597 0.000 2.046 145 L HA -0.253 4.088 4.340 0.002 0.000 0.208 145 L C 1.896 178.552 176.870 -0.356 0.000 1.077 145 L CA 1.903 56.431 54.840 -0.520 0.000 0.747 145 L CB -1.100 40.840 42.059 -0.199 0.000 0.896 145 L HN 0.038 nan 8.230 nan 0.000 0.432 146 N N -1.679 116.873 118.700 -0.245 0.000 2.149 146 N HA -0.189 4.552 4.740 0.002 0.000 0.188 146 N C 1.644 177.108 175.510 -0.076 0.000 1.019 146 N CA 1.911 54.913 53.050 -0.080 0.000 0.857 146 N CB -0.104 38.431 38.487 0.080 0.000 0.997 146 N HN 0.408 nan 8.380 nan 0.000 0.426 147 T N -0.456 114.007 114.554 -0.151 0.000 2.737 147 T HA -0.030 4.321 4.350 0.002 0.000 0.265 147 T C 1.488 176.199 174.700 0.019 0.000 1.038 147 T CA 1.024 63.081 62.100 -0.073 0.000 1.144 147 T CB -0.491 68.335 68.868 -0.070 0.000 0.866 147 T HN 0.263 nan 8.240 nan 0.000 0.434 148 F N 0.910 120.795 119.950 -0.108 0.000 2.154 148 F HA -0.082 4.446 4.527 0.002 0.000 0.301 148 F C 1.905 177.630 175.800 -0.125 0.000 1.087 148 F CA 0.538 58.445 58.000 -0.155 0.000 1.274 148 F CB -0.403 38.438 39.000 -0.264 0.000 1.009 148 F HN 0.102 nan 8.300 nan 0.000 0.485 149 L N -0.132 121.120 121.223 0.049 0.000 2.591 149 L HA 0.006 4.347 4.340 0.002 0.000 0.228 149 L C 0.502 177.386 176.870 0.022 0.000 1.133 149 L CA -0.130 54.710 54.840 -0.000 0.000 0.880 149 L CB -0.372 41.655 42.059 -0.053 0.000 1.033 149 L HN -0.062 nan 8.230 nan 0.000 0.450 150 E N 0.975 121.194 120.200 0.032 0.000 2.328 150 E HA 0.213 4.565 4.350 0.002 0.000 0.265 150 E C 1.170 177.785 176.600 0.025 0.000 1.057 150 E CA 0.694 57.112 56.400 0.030 0.000 0.916 150 E CB 0.294 30.012 29.700 0.031 0.000 0.993 150 E HN 0.273 nan 8.360 nan 0.000 0.446 151 G N 3.844 112.656 108.800 0.019 0.000 2.166 151 G HA2 -0.250 3.712 3.960 0.002 0.000 0.260 151 G HA3 -0.250 3.712 3.960 0.002 0.000 0.260 151 G C -0.140 174.764 174.900 0.006 0.000 0.986 151 G CA 0.446 45.553 45.100 0.012 0.000 0.683 151 G HN 0.505 nan 8.290 nan 0.000 0.527 152 E N -1.161 119.041 120.200 0.004 0.000 2.266 152 E HA 0.445 4.797 4.350 0.002 0.000 0.268 152 E C 0.756 177.329 176.600 -0.046 0.000 0.879 152 E CA -0.897 55.499 56.400 -0.007 0.000 0.762 152 E CB 1.696 31.404 29.700 0.012 0.000 1.199 152 E HN 0.127 nan 8.360 nan 0.000 0.422 153 Q N 1.297 121.015 119.800 -0.136 0.000 2.137 153 Q HA 0.009 4.351 4.340 0.002 0.000 0.198 153 Q C -0.340 175.380 176.000 -0.466 0.000 0.960 153 Q CA 1.511 57.069 55.803 -0.408 0.000 0.847 153 Q CB 0.276 28.585 28.738 -0.716 0.000 0.915 153 Q HN 0.475 nan 8.270 nan 0.000 0.448 154 Y N -1.997 118.416 120.300 0.189 0.000 2.570 154 Y HA 0.223 4.774 4.550 0.002 0.000 0.345 154 Y C 1.005 176.941 175.900 0.060 0.000 1.014 154 Y CA -0.720 57.519 58.100 0.231 0.000 1.063 154 Y CB 1.472 40.049 38.460 0.195 0.000 1.272 154 Y HN -0.200 nan 8.280 nan 0.000 0.477 155 V N -0.843 119.168 119.914 0.162 0.000 2.392 155 V HA -0.191 3.930 4.120 0.002 0.000 0.249 155 V C 1.267 177.340 176.094 -0.035 0.000 1.059 155 V CA 2.209 64.474 62.300 -0.059 0.000 1.051 155 V CB -0.950 30.794 31.823 -0.131 0.000 0.658 155 V HN 0.819 nan 8.190 nan 0.000 0.455 156 A N -0.665 122.173 122.820 0.031 0.000 2.465 156 A HA 0.662 4.983 4.320 0.002 0.000 0.255 156 A C 1.245 178.831 177.584 0.003 0.000 1.274 156 A CA 0.708 52.729 52.037 -0.026 0.000 0.920 156 A CB -0.716 18.277 19.000 -0.010 0.000 1.033 156 A HN 1.903 nan 8.150 nan 0.000 0.516 157 G N -1.227 107.609 108.800 0.060 0.000 2.681 157 G HA2 0.442 4.403 3.960 0.002 0.000 0.220 157 G HA3 0.442 4.403 3.960 0.002 0.000 0.220 157 G C 0.880 175.858 174.900 0.131 0.000 1.353 157 G CA -0.008 45.138 45.100 0.076 0.000 0.872 157 G HN 2.551 nan 8.290 nan 0.000 0.557 158 G N -1.980 106.885 108.800 0.108 0.000 2.756 158 G HA2 0.251 4.213 3.960 0.002 0.000 0.678 158 G HA3 0.251 4.213 3.960 0.002 0.000 0.678 158 G C 0.087 175.110 174.900 0.205 0.000 1.349 158 G CA 0.730 45.897 45.100 0.111 0.000 0.847 158 G HN 1.406 nan 8.290 nan 0.000 0.548 159 D N 0.526 121.016 120.400 0.150 0.000 2.349 159 D HA 0.181 4.823 4.640 0.002 0.000 0.214 159 D C 0.256 176.682 176.300 0.210 0.000 1.063 159 D CA 0.846 54.960 54.000 0.190 0.000 0.847 159 D CB 0.457 41.315 40.800 0.097 0.000 0.933 159 D HN 0.475 nan 8.370 nan 0.000 0.513 160 D N 0.530 120.934 120.400 0.007 0.000 2.661 160 D HA 0.233 4.875 4.640 0.002 0.000 0.228 160 D C -2.641 173.185 176.300 -0.791 0.000 1.183 160 D CA -1.400 52.406 54.000 -0.324 0.000 0.844 160 D CB 3.119 43.823 40.800 -0.159 0.000 1.555 160 D HN -0.188 nan 8.370 nan 0.000 0.453 161 P HA 0.057 nan 4.420 nan 0.000 0.268 161 P C -0.027 177.122 177.300 -0.250 0.000 1.205 161 P CA -0.026 62.656 63.100 -0.697 0.000 0.771 161 P CB 0.555 31.995 31.700 -0.435 0.000 0.858 162 T N -1.351 113.147 114.554 -0.092 0.000 2.919 162 T HA 0.411 4.762 4.350 0.002 0.000 0.282 162 T C 1.642 176.365 174.700 0.038 0.000 1.020 162 T CA -0.875 61.224 62.100 -0.002 0.000 0.994 162 T CB 0.459 69.354 68.868 0.045 0.000 1.180 162 T HN 0.381 nan 8.240 nan 0.000 0.566 163 I N -0.846 119.753 120.570 0.049 0.000 2.423 163 I HA 0.045 4.217 4.170 0.002 0.000 0.254 163 I C 2.554 178.715 176.117 0.073 0.000 1.151 163 I CA 1.354 62.674 61.300 0.033 0.000 1.421 163 I CB -0.998 36.983 38.000 -0.031 0.000 1.079 163 I HN 0.660 nan 8.210 nan 0.000 0.431 164 A N 1.735 124.615 122.820 0.101 0.000 1.902 164 A HA -0.211 4.111 4.320 0.002 0.000 0.217 164 A C 2.047 179.748 177.584 0.195 0.000 1.181 164 A CA 2.045 54.159 52.037 0.129 0.000 0.623 164 A CB -0.748 18.320 19.000 0.113 0.000 0.818 164 A HN 0.540 nan 8.150 nan 0.000 0.443 165 D N 0.112 120.655 120.400 0.238 0.000 2.117 165 D HA -0.134 4.507 4.640 0.002 0.000 0.197 165 D C 1.985 178.511 176.300 0.378 0.000 0.987 165 D CA 1.328 55.589 54.000 0.435 0.000 0.829 165 D CB -0.204 40.855 40.800 0.432 0.000 0.961 165 D HN 0.464 nan 8.370 nan 0.000 0.460 166 L N 0.531 121.873 121.223 0.199 0.000 2.056 166 L HA -0.135 4.206 4.340 0.002 0.000 0.207 166 L C 2.732 179.696 176.870 0.157 0.000 1.078 166 L CA 0.689 55.611 54.840 0.136 0.000 0.749 166 L CB -0.535 41.559 42.059 0.060 0.000 0.901 166 L HN -0.015 nan 8.230 nan 0.000 0.433 167 S N 0.395 116.182 115.700 0.146 0.000 2.356 167 S HA -0.133 4.338 4.470 0.002 0.000 0.223 167 S C 1.963 176.676 174.600 0.189 0.000 1.032 167 S CA 1.213 59.489 58.200 0.127 0.000 1.005 167 S CB -0.185 63.069 63.200 0.091 0.000 0.867 167 S HN 0.292 nan 8.310 nan 0.000 0.449 168 I N 0.923 121.653 120.570 0.267 0.000 2.394 168 I HA -0.106 4.065 4.170 0.002 0.000 0.251 168 I C 2.235 178.660 176.117 0.514 0.000 1.136 168 I CA 0.515 62.010 61.300 0.325 0.000 1.425 168 I CB -0.260 37.885 38.000 0.240 0.000 1.079 168 I HN 0.303 nan 8.210 nan 0.000 0.425 169 L N 1.099 122.673 121.223 0.585 0.000 2.046 169 L HA -0.182 4.159 4.340 0.002 0.000 0.208 169 L C 2.638 179.705 176.870 0.328 0.000 1.077 169 L CA 2.056 57.173 54.840 0.463 0.000 0.747 169 L CB -0.578 41.585 42.059 0.174 0.000 0.896 169 L HN 0.201 nan 8.230 nan 0.000 0.432 170 A N -1.846 121.107 122.820 0.222 0.000 1.902 170 A HA -0.212 4.110 4.320 0.002 0.000 0.217 170 A C 2.289 179.950 177.584 0.129 0.000 1.181 170 A CA 2.326 54.450 52.037 0.146 0.000 0.623 170 A CB -1.128 17.924 19.000 0.087 0.000 0.818 170 A HN 0.481 nan 8.150 nan 0.000 0.443 171 T N 0.333 114.986 114.554 0.166 0.000 2.737 171 T HA -0.073 4.278 4.350 0.002 0.000 0.265 171 T C 1.770 176.585 174.700 0.191 0.000 1.038 171 T CA 1.394 63.612 62.100 0.197 0.000 1.144 171 T CB -0.246 68.778 68.868 0.261 0.000 0.866 171 T HN 0.301 nan 8.240 nan 0.000 0.434 172 I N 1.586 122.278 120.570 0.203 0.000 2.394 172 I HA -0.033 4.138 4.170 0.002 0.000 0.251 172 I C 2.849 178.932 176.117 -0.056 0.000 1.136 172 I CA 0.719 62.069 61.300 0.083 0.000 1.425 172 I CB -1.455 36.642 38.000 0.162 0.000 1.079 172 I HN 0.173 nan 8.210 nan 0.000 0.425 173 A N 0.647 123.503 122.820 0.060 0.000 2.019 173 A HA -0.169 4.152 4.320 0.002 0.000 0.219 173 A C 2.367 179.971 177.584 0.032 0.000 1.164 173 A CA 2.177 54.255 52.037 0.069 0.000 0.644 173 A CB -0.839 18.318 19.000 0.262 0.000 0.805 173 A HN 0.426 nan 8.150 nan 0.000 0.449 174 T N -1.569 112.975 114.554 -0.016 0.000 2.851 174 T HA -0.079 4.272 4.350 0.002 0.000 0.262 174 T C 1.694 176.274 174.700 -0.200 0.000 1.043 174 T CA 1.363 63.375 62.100 -0.147 0.000 1.140 174 T CB -0.445 68.181 68.868 -0.403 0.000 0.872 174 T HN 0.496 nan 8.240 nan 0.000 0.446 175 Y N 1.751 121.876 120.300 -0.291 0.000 2.114 175 Y HA -0.175 4.376 4.550 0.002 0.000 0.282 175 Y C 2.667 178.578 175.900 0.018 0.000 1.165 175 Y CA 1.438 59.543 58.100 0.008 0.000 1.148 175 Y CB -0.303 38.164 38.460 0.012 0.000 0.972 175 Y HN 0.290 nan 8.280 nan 0.000 0.504 176 E N -0.431 119.823 120.200 0.090 0.000 2.051 176 E HA -0.205 4.147 4.350 0.002 0.000 0.192 176 E C 2.325 178.920 176.600 -0.008 0.000 0.991 176 E CA 1.409 57.823 56.400 0.023 0.000 0.799 176 E CB -0.312 29.336 29.700 -0.087 0.000 0.748 176 E HN 0.272 nan 8.360 nan 0.000 0.449 177 V N 0.507 120.403 119.914 -0.030 0.000 2.809 177 V HA -0.105 4.017 4.120 0.002 0.000 0.256 177 V C 2.041 177.923 176.094 -0.352 0.000 1.080 177 V CA 1.557 63.817 62.300 -0.066 0.000 1.102 177 V CB -0.180 31.683 31.823 0.067 0.000 0.705 177 V HN 0.431 nan 8.190 nan 0.000 0.475 178 A N -0.541 121.925 122.820 -0.589 0.000 2.121 178 A HA 0.265 4.586 4.320 0.002 0.000 0.218 178 A C 2.006 179.241 177.584 -0.581 0.000 1.154 178 A CA 1.310 52.551 52.037 -1.328 0.000 0.679 178 A CB -0.600 17.629 19.000 -1.284 0.000 0.795 178 A HN 1.478 nan 8.150 nan 0.000 0.458 179 G N -3.092 105.588 108.800 -0.200 0.000 2.144 179 G HA2 -0.280 3.681 3.960 0.002 0.000 0.218 179 G HA3 -0.280 3.681 3.960 0.002 0.000 0.218 179 G C 0.025 174.972 174.900 0.078 0.000 0.988 179 G CA 0.091 45.173 45.100 -0.030 0.000 0.659 179 G HN 0.651 nan 8.290 nan 0.000 0.522 180 Y N 1.935 122.296 120.300 0.102 0.000 2.544 180 Y HA 0.412 4.964 4.550 0.003 0.000 0.330 180 Y C 0.593 176.588 175.900 0.159 0.000 1.136 180 Y CA 0.051 58.279 58.100 0.213 0.000 1.417 180 Y CB 0.845 39.530 38.460 0.376 0.000 1.229 180 Y HN 0.151 nan 8.280 nan 0.000 0.532 181 D N 6.240 126.394 120.400 -0.411 0.000 2.383 181 D HA 0.052 4.694 4.640 0.002 0.000 0.245 181 D C 0.428 176.773 176.300 0.076 0.000 1.263 181 D CA 0.323 54.231 54.000 -0.153 0.000 0.936 181 D CB 0.240 40.916 40.800 -0.207 0.000 1.053 181 D HN 0.749 nan 8.370 nan 0.000 0.507 182 L N 3.143 124.512 121.223 0.243 0.000 2.465 182 L HA 0.038 4.379 4.340 0.002 0.000 0.224 182 L C 2.255 179.272 176.870 0.244 0.000 1.145 182 L CA 0.312 55.358 54.840 0.344 0.000 0.834 182 L CB -0.082 42.114 42.059 0.228 0.000 0.944 182 L HN 0.277 nan 8.230 nan 0.000 0.451 183 R N -0.012 120.567 120.500 0.131 0.000 2.241 183 R HA -0.113 4.228 4.340 0.002 0.000 0.224 183 R C 2.139 178.446 176.300 0.013 0.000 1.101 183 R CA 0.724 56.868 56.100 0.073 0.000 0.995 183 R CB -0.270 30.052 30.300 0.037 0.000 0.870 183 R HN 0.325 nan 8.270 nan 0.000 0.463 184 R N -0.345 120.141 120.500 -0.023 0.000 2.200 184 R HA -0.117 4.224 4.340 0.002 0.000 0.234 184 R C 0.040 176.033 176.300 -0.512 0.000 1.127 184 R CA 1.086 57.032 56.100 -0.257 0.000 0.989 184 R CB 0.054 30.181 30.300 -0.287 0.000 0.869 184 R HN 0.220 nan 8.270 nan 0.000 0.459 185 Y N -0.321 120.030 120.300 0.084 0.000 2.863 185 Y HA 0.111 4.663 4.550 0.003 0.000 0.348 185 Y C 0.809 176.746 175.900 0.062 0.000 1.028 185 Y CA -0.765 57.367 58.100 0.054 0.000 1.213 185 Y CB 1.135 39.616 38.460 0.035 0.000 1.120 185 Y HN -0.131 nan 8.280 nan 0.000 0.598 186 E N 1.580 121.848 120.200 0.114 0.000 2.097 186 E HA -0.233 4.118 4.350 0.002 0.000 0.196 186 E C 1.193 177.875 176.600 0.135 0.000 1.000 186 E CA 2.144 58.606 56.400 0.103 0.000 0.804 186 E CB 0.142 29.875 29.700 0.055 0.000 0.740 186 E HN 0.546 nan 8.360 nan 0.000 0.454 187 N N -0.312 118.467 118.700 0.132 0.000 2.188 187 N HA -0.108 4.633 4.740 0.002 0.000 0.184 187 N C 1.864 177.498 175.510 0.207 0.000 1.018 187 N CA 1.385 54.516 53.050 0.135 0.000 0.858 187 N CB -0.371 38.166 38.487 0.083 0.000 0.989 187 N HN 0.108 nan 8.380 nan 0.000 0.426 188 V N 1.331 121.368 119.914 0.206 0.000 2.295 188 V HA -0.229 3.892 4.120 0.002 0.000 0.246 188 V C 2.554 178.904 176.094 0.427 0.000 1.049 188 V CA 1.609 64.077 62.300 0.279 0.000 1.024 188 V CB -0.606 31.309 31.823 0.153 0.000 0.648 188 V HN 0.237 nan 8.190 nan 0.000 0.447 189 Q N 0.512 120.497 119.800 0.307 0.000 2.061 189 Q HA -0.213 4.128 4.340 0.002 0.000 0.204 189 Q C 2.395 178.560 176.000 0.274 0.000 0.984 189 Q CA 1.890 57.865 55.803 0.286 0.000 0.846 189 Q CB -0.507 28.352 28.738 0.201 0.000 0.902 189 Q HN 0.451 nan 8.270 nan 0.000 0.421 190 R N -0.707 119.928 120.500 0.225 0.000 2.080 190 R HA -0.187 4.154 4.340 0.002 0.000 0.236 190 R C 2.127 178.539 176.300 0.187 0.000 1.137 190 R CA 1.935 58.136 56.100 0.168 0.000 0.943 190 R CB -1.191 29.190 30.300 0.134 0.000 0.846 190 R HN 0.564 nan 8.270 nan 0.000 0.431 191 W N 0.585 121.932 121.300 0.077 0.000 2.358 191 W HA -0.270 4.391 4.660 0.002 0.000 0.303 191 W C 1.991 178.583 176.519 0.122 0.000 1.208 191 W CA 1.712 59.100 57.345 0.072 0.000 1.274 191 W CB -0.723 28.788 29.460 0.085 0.000 1.138 191 W HN 0.220 nan 8.180 nan 0.000 0.515 192 Y N 1.690 121.981 120.300 -0.016 0.000 2.114 192 Y HA -0.215 4.336 4.550 0.002 0.000 0.284 192 Y C 2.359 178.088 175.900 -0.285 0.000 1.143 192 Y CA 2.721 60.612 58.100 -0.349 0.000 1.135 192 Y CB -0.787 37.697 38.460 0.040 0.000 0.980 192 Y HN 0.090 nan 8.280 nan 0.000 0.499 193 E N -0.260 119.853 120.200 -0.146 0.000 2.051 193 E HA -0.244 4.107 4.350 0.002 0.000 0.192 193 E C 2.391 178.846 176.600 -0.242 0.000 0.991 193 E CA 1.146 57.429 56.400 -0.194 0.000 0.799 193 E CB -0.233 29.455 29.700 -0.019 0.000 0.748 193 E HN 0.402 nan 8.360 nan 0.000 0.449 194 R N 0.389 120.775 120.500 -0.190 0.000 2.070 194 R HA -0.119 4.222 4.340 0.002 0.000 0.233 194 R C 2.295 178.471 176.300 -0.207 0.000 1.137 194 R CA 1.914 57.922 56.100 -0.153 0.000 0.945 194 R CB -0.192 30.051 30.300 -0.095 0.000 0.845 194 R HN 0.087 nan 8.270 nan 0.000 0.430 195 T N 0.122 114.458 114.554 -0.364 0.000 2.746 195 T HA -0.078 4.273 4.350 0.002 0.000 0.267 195 T C 1.874 176.369 174.700 -0.342 0.000 1.039 195 T CA 1.592 63.483 62.100 -0.349 0.000 1.142 195 T CB -0.155 68.318 68.868 -0.657 0.000 0.866 195 T HN 0.249 nan 8.240 nan 0.000 0.444 196 S N 1.376 116.783 115.700 -0.488 0.000 2.419 196 S HA -0.002 4.469 4.470 0.002 0.000 0.235 196 S C 2.328 176.785 174.600 -0.238 0.000 1.019 196 S CA 0.837 58.789 58.200 -0.412 0.000 0.982 196 S CB -0.326 62.510 63.200 -0.608 0.000 0.789 196 S HN 0.603 nan 8.310 nan 0.000 0.490 197 A N 0.850 123.551 122.820 -0.198 0.000 2.169 197 A HA 0.278 4.599 4.320 0.002 0.000 0.212 197 A C 1.841 179.375 177.584 -0.084 0.000 1.153 197 A CA 0.500 52.466 52.037 -0.119 0.000 0.756 197 A CB -0.448 18.495 19.000 -0.095 0.000 0.813 197 A HN 0.684 nan 8.150 nan 0.000 0.471 198 I N -3.217 117.300 120.570 -0.088 0.000 4.471 198 I HA 0.275 4.446 4.170 0.002 0.000 0.326 198 I C 0.432 176.515 176.117 -0.057 0.000 1.300 198 I CA -0.146 61.123 61.300 -0.053 0.000 1.237 198 I CB 0.454 38.445 38.000 -0.015 0.000 1.195 198 I HN -0.037 nan 8.210 nan 0.000 0.427 199 V N 0.533 120.400 119.914 -0.078 0.000 2.686 199 V HA 0.605 4.726 4.120 0.002 0.000 0.295 199 V C -2.457 173.601 176.094 -0.059 0.000 1.057 199 V CA -1.757 60.502 62.300 -0.069 0.000 1.012 199 V CB -0.066 31.712 31.823 -0.075 0.000 1.006 199 V HN -0.001 nan 8.190 nan 0.000 0.477 200 P HA 0.357 nan 4.420 nan 0.000 0.268 200 P C 0.948 178.221 177.300 -0.045 0.000 1.205 200 P CA 1.495 64.568 63.100 -0.045 0.000 0.771 200 P CB 0.822 32.495 31.700 -0.044 0.000 0.858 201 G N 2.074 110.850 108.800 -0.040 0.000 2.179 201 G HA2 -0.327 3.634 3.960 0.002 0.000 0.260 201 G HA3 -0.327 3.634 3.960 0.002 0.000 0.260 201 G C 1.160 176.046 174.900 -0.023 0.000 0.977 201 G CA 0.442 45.521 45.100 -0.034 0.000 0.641 201 G HN 0.690 nan 8.290 nan 0.000 0.533 202 A N 1.083 123.881 122.820 -0.036 0.000 2.019 202 A HA 0.047 4.368 4.320 0.002 0.000 0.219 202 A C 2.204 179.776 177.584 -0.020 0.000 1.164 202 A CA 2.297 54.307 52.037 -0.044 0.000 0.644 202 A CB -0.436 18.511 19.000 -0.087 0.000 0.805 202 A HN 0.870 nan 8.150 nan 0.000 0.449 203 D N 0.430 120.823 120.400 -0.013 0.000 2.104 203 D HA -0.222 4.419 4.640 0.002 0.000 0.194 203 D C 1.427 177.745 176.300 0.029 0.000 0.994 203 D CA 1.560 55.563 54.000 0.005 0.000 0.830 203 D CB -0.534 40.267 40.800 0.002 0.000 0.959 203 D HN 0.264 nan 8.370 nan 0.000 0.452 204 K N 0.423 120.841 120.400 0.030 0.000 2.057 204 K HA -0.136 4.185 4.320 0.002 0.000 0.207 204 K C 2.009 178.659 176.600 0.083 0.000 1.049 204 K CA 1.056 57.379 56.287 0.060 0.000 0.931 204 K CB -0.819 31.709 32.500 0.047 0.000 0.714 204 K HN 0.238 nan 8.250 nan 0.000 0.440 205 N N 0.917 119.657 118.700 0.065 0.000 2.058 205 N HA -0.129 4.613 4.740 0.002 0.000 0.191 205 N C 1.692 177.265 175.510 0.106 0.000 1.037 205 N CA 1.287 54.389 53.050 0.087 0.000 0.848 205 N CB -0.090 38.439 38.487 0.070 0.000 1.021 205 N HN -0.089 nan 8.380 nan 0.000 0.422 206 V N 0.736 120.701 119.914 0.086 0.000 2.358 206 V HA -0.129 3.992 4.120 0.002 0.000 0.246 206 V C 2.013 178.169 176.094 0.104 0.000 1.047 206 V CA 1.619 63.981 62.300 0.104 0.000 1.035 206 V CB -0.584 31.284 31.823 0.075 0.000 0.658 206 V HN 0.358 nan 8.190 nan 0.000 0.452 207 E N 0.580 120.834 120.200 0.089 0.000 2.051 207 E HA -0.135 4.216 4.350 0.002 0.000 0.192 207 E C 2.354 179.023 176.600 0.114 0.000 0.991 207 E CA 1.288 57.742 56.400 0.090 0.000 0.799 207 E CB -0.518 29.228 29.700 0.078 0.000 0.748 207 E HN 0.627 nan 8.360 nan 0.000 0.449 208 G N 1.143 110.023 108.800 0.133 0.000 2.418 208 G HA2 -0.246 3.716 3.960 0.002 0.000 0.217 208 G HA3 -0.246 3.716 3.960 0.002 0.000 0.217 208 G C 1.705 176.717 174.900 0.186 0.000 1.158 208 G CA 0.822 46.019 45.100 0.161 0.000 0.771 208 G HN 0.341 nan 8.290 nan 0.000 0.545 209 A N 0.805 123.728 122.820 0.173 0.000 1.908 209 A HA -0.036 4.285 4.320 0.002 0.000 0.218 209 A C 2.286 180.006 177.584 0.227 0.000 1.181 209 A CA 1.968 54.127 52.037 0.202 0.000 0.627 209 A CB -0.384 18.715 19.000 0.164 0.000 0.818 209 A HN 0.351 nan 8.150 nan 0.000 0.445 210 K N -0.461 120.039 120.400 0.165 0.000 2.063 210 K HA -0.120 4.201 4.320 0.002 0.000 0.208 210 K C 1.905 178.587 176.600 0.137 0.000 1.048 210 K CA 1.538 57.906 56.287 0.135 0.000 0.928 210 K CB -0.430 32.129 32.500 0.098 0.000 0.713 210 K HN 0.351 nan 8.250 nan 0.000 0.442 211 V N 0.838 120.839 119.914 0.145 0.000 2.343 211 V HA -0.239 3.882 4.120 0.002 0.000 0.247 211 V C 1.973 178.157 176.094 0.151 0.000 1.051 211 V CA 1.613 63.980 62.300 0.112 0.000 1.036 211 V CB -0.504 31.382 31.823 0.105 0.000 0.654 211 V HN 0.213 nan 8.190 nan 0.000 0.451 212 F N 2.031 122.062 119.950 0.134 0.000 2.269 212 F HA -0.045 4.483 4.527 0.002 0.000 0.301 212 F C 2.177 178.182 175.800 0.342 0.000 1.082 212 F CA 1.186 59.348 58.000 0.271 0.000 1.360 212 F CB -0.770 38.443 39.000 0.354 0.000 1.041 212 F HN 0.177 nan 8.300 nan 0.000 0.512 213 G N 0.667 109.651 108.800 0.306 0.000 2.516 213 G HA2 -0.330 3.631 3.960 0.002 0.000 0.221 213 G HA3 -0.330 3.631 3.960 0.002 0.000 0.221 213 G C 1.692 176.657 174.900 0.108 0.000 1.107 213 G CA 0.817 46.071 45.100 0.256 0.000 0.747 213 G HN 0.536 nan 8.290 nan 0.000 0.567 214 R N -1.019 119.421 120.500 -0.100 0.000 2.249 214 R HA -0.095 4.246 4.340 0.002 0.000 0.230 214 R C 1.538 177.598 176.300 -0.400 0.000 1.121 214 R CA 1.267 57.204 56.100 -0.271 0.000 0.997 214 R CB -0.580 29.484 30.300 -0.393 0.000 0.867 214 R HN 0.402 nan 8.270 nan 0.000 0.465 215 Y N -0.384 119.734 120.300 -0.303 0.000 2.523 215 Y HA 0.158 4.710 4.550 0.002 0.000 0.279 215 Y C 0.513 175.984 175.900 -0.716 0.000 1.139 215 Y CA 0.058 57.791 58.100 -0.612 0.000 1.296 215 Y CB 0.277 38.108 38.460 -1.048 0.000 1.045 215 Y HN -0.023 nan 8.280 nan 0.000 0.538 216 F N -1.138 118.753 119.950 -0.098 0.000 2.791 216 F HA 0.160 4.688 4.527 0.002 0.000 0.308 216 F C 1.792 177.562 175.800 -0.051 0.000 1.138 216 F CA -0.135 57.818 58.000 -0.077 0.000 1.294 216 F CB -0.345 38.613 39.000 -0.071 0.000 0.975 216 F HN -0.081 nan 8.300 nan 0.000 0.512 217 T N -3.076 111.511 114.554 0.056 0.000 2.962 217 T HA -0.047 4.304 4.350 0.002 0.000 0.270 217 T C 0.933 175.651 174.700 0.030 0.000 1.088 217 T CA 0.900 63.020 62.100 0.034 0.000 1.127 217 T CB -0.014 68.848 68.868 -0.010 0.000 0.883 217 T HN 0.178 nan 8.240 nan 0.000 0.493 218 Q N 0.000 119.812 119.800 0.020 0.000 2.315 218 Q HA 0.000 4.341 4.340 0.002 0.000 0.214 218 Q CA 0.000 55.815 55.803 0.019 0.000 1.022 218 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 218 Q HN 0.000 nan 8.270 nan 0.000 0.481