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 2c3t_1_B DATA FIRST_RESID 2 DATA SEQUENCE GLELYLDLLS QPCRAVYIFA KKNDIPFELR IVDLIKGQHL SDAFAQVNPL DATA SEQUENCE KKVPALKDGD FTLTESVAIL LYLTRKYKVP DYWYPQDLQA RARVDEYLAW DATA SEQUENCE QHTTLRRSCL RALWHKVMFP VFLGEPVSPQ TLAATLAELD VTLQLLEDKF DATA SEQUENCE LQNKAFLTGP HISLADLVAI TELMHPVGAG CQVFEGRPKL ATWRQRVEAA DATA SEQUENCE VGEDLFQEAH EVILKAKDFP PADPTIKQKL MPRVLAMIR 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 2 G C 0.000 174.982 174.900 0.137 0.000 0.946 2 G CA 0.000 45.162 45.100 0.104 0.000 0.502 3 L N 0.959 122.286 121.223 0.173 0.000 2.410 3 L HA 0.566 4.905 4.340 -0.002 0.000 0.273 3 L C 0.072 177.056 176.870 0.190 0.000 1.144 3 L CA 0.171 55.141 54.840 0.216 0.000 0.863 3 L CB 0.171 42.397 42.059 0.278 0.000 1.140 3 L HN 0.543 nan 8.230 nan 0.000 0.463 4 E N 5.821 126.125 120.200 0.173 0.000 2.222 4 E HA 0.527 4.876 4.350 -0.002 0.000 0.267 4 E C -1.308 175.363 176.600 0.118 0.000 0.884 4 E CA -0.649 55.820 56.400 0.114 0.000 0.764 4 E CB 2.064 31.791 29.700 0.046 0.000 1.169 4 E HN 0.527 nan 8.360 nan 0.000 0.413 5 L N 3.422 124.694 121.223 0.083 0.000 2.372 5 L HA 0.378 4.717 4.340 -0.002 0.000 0.273 5 L C -1.231 175.650 176.870 0.019 0.000 0.989 5 L CA -0.884 53.990 54.840 0.057 0.000 0.841 5 L CB 0.716 42.690 42.059 -0.142 0.000 1.225 5 L HN 0.540 nan 8.230 nan 0.000 0.414 6 Y N 4.735 125.103 120.300 0.112 0.000 2.556 6 Y HA 0.465 5.014 4.550 -0.001 0.000 0.352 6 Y C 0.159 176.116 175.900 0.096 0.000 1.006 6 Y CA -0.046 58.148 58.100 0.157 0.000 1.277 6 Y CB 0.382 39.020 38.460 0.297 0.000 1.136 6 Y HN 0.378 nan 8.280 nan 0.000 0.523 7 L N 2.234 123.542 121.223 0.141 0.000 2.283 7 L HA 0.673 5.012 4.340 -0.002 0.000 0.259 7 L C -0.972 175.890 176.870 -0.014 0.000 1.027 7 L CA -1.123 53.751 54.840 0.057 0.000 0.828 7 L CB 2.292 44.385 42.059 0.056 0.000 1.380 7 L HN 0.277 nan 8.230 nan 0.000 0.425 8 D N 0.426 120.784 120.400 -0.069 0.000 2.452 8 D HA 0.242 4.881 4.640 -0.002 0.000 0.226 8 D C 0.057 176.274 176.300 -0.139 0.000 1.366 8 D CA -0.388 53.543 54.000 -0.115 0.000 0.986 8 D CB 1.433 42.149 40.800 -0.141 0.000 1.420 8 D HN 0.410 nan 8.370 nan 0.000 0.583 9 L N 3.042 124.152 121.223 -0.188 0.000 2.642 9 L HA -0.065 4.274 4.340 -0.002 0.000 0.236 9 L C 1.907 178.678 176.870 -0.166 0.000 1.169 9 L CA 0.250 54.952 54.840 -0.231 0.000 0.851 9 L CB -0.239 41.617 42.059 -0.339 0.000 0.968 9 L HN 0.410 nan 8.230 nan 0.000 0.453 10 L N -0.869 120.267 121.223 -0.144 0.000 2.095 10 L HA 0.059 4.398 4.340 -0.002 0.000 0.204 10 L C 1.573 178.415 176.870 -0.047 0.000 1.080 10 L CA 0.916 55.669 54.840 -0.146 0.000 0.759 10 L CB -0.131 41.789 42.059 -0.231 0.000 0.914 10 L HN 0.085 nan 8.230 nan 0.000 0.439 11 S N -0.034 115.649 115.700 -0.028 0.000 2.533 11 S HA -0.035 4.434 4.470 -0.002 0.000 0.282 11 S C 1.091 175.749 174.600 0.096 0.000 1.304 11 S CA -0.179 58.049 58.200 0.046 0.000 1.063 11 S CB 0.375 63.552 63.200 -0.038 0.000 0.881 11 S HN 0.498 nan 8.310 nan 0.000 0.493 12 Q N 5.904 125.796 119.800 0.153 0.000 2.030 12 Q HA -0.064 4.275 4.340 -0.002 0.000 0.204 12 Q C -0.944 175.069 176.000 0.021 0.000 0.986 12 Q CA 2.037 57.882 55.803 0.070 0.000 0.843 12 Q CB -1.483 27.134 28.738 -0.201 0.000 0.904 12 Q HN 0.645 nan 8.270 nan 0.000 0.420 13 P HA -0.083 nan 4.420 nan 0.000 0.219 13 P C 1.451 178.749 177.300 -0.003 0.000 1.146 13 P CA 1.128 64.224 63.100 -0.008 0.000 0.808 13 P CB -0.347 31.343 31.700 -0.017 0.000 0.779 14 C N -0.091 119.205 119.300 -0.008 0.000 2.446 14 C HA -0.013 4.446 4.460 -0.002 0.000 0.277 14 C C 2.887 177.879 174.990 0.002 0.000 1.275 14 C CA 0.565 59.578 59.018 -0.009 0.000 1.727 14 C CB -1.517 26.205 27.740 -0.031 0.000 2.010 14 C HN 0.265 nan 8.230 nan 0.000 0.486 15 R N 1.176 121.656 120.500 -0.033 0.000 2.096 15 R HA -0.090 4.249 4.340 -0.002 0.000 0.235 15 R C 2.380 178.700 176.300 0.035 0.000 1.127 15 R CA 1.518 57.578 56.100 -0.067 0.000 0.968 15 R CB -0.476 29.690 30.300 -0.223 0.000 0.861 15 R HN 0.559 nan 8.270 nan 0.000 0.440 16 A N 0.731 123.580 122.820 0.047 0.000 1.902 16 A HA -0.108 4.211 4.320 -0.002 0.000 0.217 16 A C 2.354 179.965 177.584 0.046 0.000 1.181 16 A CA 1.354 53.432 52.037 0.069 0.000 0.623 16 A CB -0.460 18.572 19.000 0.053 0.000 0.818 16 A HN 0.109 nan 8.150 nan 0.000 0.443 17 V N -1.575 118.348 119.914 0.015 0.000 2.379 17 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 17 V C 2.328 178.410 176.094 -0.021 0.000 1.044 17 V CA 1.955 64.244 62.300 -0.018 0.000 1.036 17 V CB -1.005 30.788 31.823 -0.050 0.000 0.664 17 V HN 0.701 nan 8.190 nan 0.000 0.453 18 Y N 0.680 120.909 120.300 -0.118 0.000 2.128 18 Y HA -0.246 4.303 4.550 -0.002 0.000 0.284 18 Y C 2.275 178.145 175.900 -0.050 0.000 1.154 18 Y CA 1.916 59.944 58.100 -0.119 0.000 1.149 18 Y CB -0.189 38.228 38.460 -0.073 0.000 0.976 18 Y HN 0.171 nan 8.280 nan 0.000 0.505 19 I N -1.086 119.545 120.570 0.101 0.000 2.286 19 I HA -0.289 3.880 4.170 -0.002 0.000 0.248 19 I C 2.150 178.255 176.117 -0.021 0.000 1.115 19 I CA 1.407 62.743 61.300 0.060 0.000 1.392 19 I CB -0.501 37.600 38.000 0.170 0.000 1.065 19 I HN 0.248 nan 8.210 nan 0.000 0.418 20 F N 1.734 121.561 119.950 -0.204 0.000 2.146 20 F HA -0.166 4.360 4.527 -0.001 0.000 0.298 20 F C 2.477 178.079 175.800 -0.331 0.000 1.096 20 F CA 1.371 59.154 58.000 -0.361 0.000 1.275 20 F CB -0.257 38.494 39.000 -0.415 0.000 1.008 20 F HN -0.019 nan 8.300 nan 0.000 0.480 21 A N 0.391 123.056 122.820 -0.259 0.000 1.873 21 A HA -0.142 4.177 4.320 -0.002 0.000 0.215 21 A C 2.298 179.744 177.584 -0.229 0.000 1.186 21 A CA 1.466 53.304 52.037 -0.332 0.000 0.616 21 A CB -0.559 18.110 19.000 -0.551 0.000 0.823 21 A HN 0.233 nan 8.150 nan 0.000 0.442 22 K N -0.029 120.236 120.400 -0.225 0.000 2.002 22 K HA -0.146 4.173 4.320 -0.002 0.000 0.209 22 K C 2.032 178.548 176.600 -0.141 0.000 1.048 22 K CA 1.757 57.940 56.287 -0.175 0.000 0.930 22 K CB -0.439 31.891 32.500 -0.284 0.000 0.714 22 K HN 0.397 nan 8.250 nan 0.000 0.438 23 K N 1.717 122.035 120.400 -0.137 0.000 2.074 23 K HA -0.119 4.200 4.320 -0.002 0.000 0.209 23 K C 1.367 177.910 176.600 -0.095 0.000 1.048 23 K CA 1.571 57.825 56.287 -0.055 0.000 0.926 23 K CB -0.192 32.337 32.500 0.048 0.000 0.713 23 K HN 0.106 nan 8.250 nan 0.000 0.444 24 N N 1.008 119.546 118.700 -0.269 0.000 2.398 24 N HA -0.035 4.704 4.740 -0.002 0.000 0.188 24 N C -0.733 174.665 175.510 -0.187 0.000 1.122 24 N CA 0.780 53.670 53.050 -0.267 0.000 0.866 24 N CB 0.272 38.426 38.487 -0.555 0.000 0.970 24 N HN 0.217 nan 8.380 nan 0.000 0.462 25 D N 0.485 120.793 120.400 -0.153 0.000 2.837 25 D HA -0.183 4.456 4.640 -0.002 0.000 0.230 25 D C -0.136 176.081 176.300 -0.138 0.000 1.152 25 D CA 0.556 54.489 54.000 -0.112 0.000 0.736 25 D CB -1.650 39.107 40.800 -0.072 0.000 1.084 25 D HN 0.408 nan 8.370 nan 0.000 0.429 26 I N 1.055 121.503 120.570 -0.203 0.000 2.436 26 I HA 0.106 4.275 4.170 -0.002 0.000 0.289 26 I C -1.769 174.276 176.117 -0.120 0.000 1.083 26 I CA -1.466 59.636 61.300 -0.329 0.000 1.372 26 I CB 0.433 38.086 38.000 -0.578 0.000 1.408 26 I HN -0.309 nan 8.210 nan 0.000 0.516 27 P HA 0.149 nan 4.420 nan 0.000 0.269 27 P C -0.943 176.385 177.300 0.047 0.000 1.252 27 P CA 0.136 63.200 63.100 -0.059 0.000 0.780 27 P CB 0.035 31.716 31.700 -0.031 0.000 0.829 28 F N 0.072 119.960 119.950 -0.103 0.000 2.629 28 F HA 0.788 5.314 4.527 -0.002 0.000 0.316 28 F C -0.461 175.309 175.800 -0.050 0.000 1.081 28 F CA -1.762 56.200 58.000 -0.063 0.000 0.954 28 F CB 1.547 40.505 39.000 -0.070 0.000 1.337 28 F HN -0.013 nan 8.300 nan 0.000 0.474 29 E N 1.759 122.005 120.200 0.078 0.000 2.156 29 E HA 0.438 4.787 4.350 -0.002 0.000 0.279 29 E C -1.669 174.967 176.600 0.061 0.000 0.965 29 E CA -0.716 55.657 56.400 -0.046 0.000 0.789 29 E CB 1.496 31.186 29.700 -0.017 0.000 1.098 29 E HN 0.752 nan 8.360 nan 0.000 0.397 30 L N 5.271 126.472 121.223 -0.036 0.000 2.281 30 L HA 0.423 4.762 4.340 -0.002 0.000 0.285 30 L C -0.807 176.047 176.870 -0.026 0.000 1.074 30 L CA 0.103 55.002 54.840 0.098 0.000 0.817 30 L CB 0.439 42.566 42.059 0.113 0.000 1.168 30 L HN 0.438 nan 8.230 nan 0.000 0.434 31 R N 6.884 127.323 120.500 -0.101 0.000 2.335 31 R HA 0.386 4.725 4.340 -0.002 0.000 0.302 31 R C -0.795 175.478 176.300 -0.046 0.000 1.147 31 R CA -0.454 55.533 56.100 -0.189 0.000 1.111 31 R CB 0.421 30.312 30.300 -0.681 0.000 1.122 31 R HN 0.675 nan 8.270 nan 0.000 0.557 32 I N 2.941 123.512 120.570 0.001 0.000 2.494 32 I HA 0.021 4.190 4.170 -0.002 0.000 0.289 32 I C 0.358 176.486 176.117 0.018 0.000 1.106 32 I CA -0.100 61.206 61.300 0.009 0.000 1.369 32 I CB 0.681 38.677 38.000 -0.007 0.000 1.410 32 I HN -0.026 nan 8.210 nan 0.000 0.523 33 V N 6.100 126.019 119.914 0.007 0.000 2.348 33 V HA 0.110 4.229 4.120 -0.002 0.000 0.270 33 V C 0.204 176.239 176.094 -0.099 0.000 1.037 33 V CA -0.515 61.752 62.300 -0.054 0.000 0.872 33 V CB 1.311 33.027 31.823 -0.178 0.000 1.002 33 V HN 0.594 nan 8.190 nan 0.000 0.464 34 D N 4.431 124.791 120.400 -0.068 0.000 2.336 34 D HA 0.216 4.855 4.640 -0.002 0.000 0.249 34 D C 0.884 177.159 176.300 -0.042 0.000 1.213 34 D CA -0.022 53.935 54.000 -0.071 0.000 0.870 34 D CB 1.429 42.204 40.800 -0.042 0.000 1.076 34 D HN 0.435 nan 8.370 nan 0.000 0.483 35 L N 4.411 125.575 121.223 -0.098 0.000 2.313 35 L HA 0.004 4.343 4.340 -0.002 0.000 0.214 35 L C 2.219 179.095 176.870 0.009 0.000 1.119 35 L CA 0.382 55.197 54.840 -0.040 0.000 0.809 35 L CB -0.326 41.570 42.059 -0.271 0.000 0.933 35 L HN 0.566 nan 8.230 nan 0.000 0.449 36 I N -2.744 117.749 120.570 -0.128 0.000 3.444 36 I HA -0.105 4.064 4.170 -0.002 0.000 0.287 36 I C 1.521 177.711 176.117 0.121 0.000 1.302 36 I CA 1.085 62.321 61.300 -0.107 0.000 1.368 36 I CB -0.136 37.637 38.000 -0.379 0.000 1.048 36 I HN 0.152 nan 8.210 nan 0.000 0.487 37 K N 0.995 121.438 120.400 0.071 0.000 2.450 37 K HA 0.349 4.668 4.320 -0.002 0.000 0.206 37 K C 1.107 177.723 176.600 0.026 0.000 1.148 37 K CA 0.526 56.848 56.287 0.058 0.000 1.014 37 K CB 1.044 33.559 32.500 0.027 0.000 0.966 37 K HN 0.433 nan 8.250 nan 0.000 0.566 38 G N 2.460 111.274 108.800 0.023 0.000 2.136 38 G HA2 -0.333 3.626 3.960 -0.002 0.000 0.242 38 G HA3 -0.333 3.626 3.960 -0.002 0.000 0.242 38 G C 0.551 175.310 174.900 -0.236 0.000 0.989 38 G CA 0.558 45.551 45.100 -0.179 0.000 0.682 38 G HN 0.386 nan 8.290 nan 0.000 0.522 39 Q N 0.099 119.857 119.800 -0.070 0.000 2.443 39 Q HA -0.164 4.175 4.340 -0.002 0.000 0.213 39 Q C 2.218 178.141 176.000 -0.128 0.000 0.982 39 Q CA 1.687 57.452 55.803 -0.063 0.000 0.894 39 Q CB -0.189 28.532 28.738 -0.028 0.000 0.947 39 Q HN 0.935 nan 8.270 nan 0.000 0.480 40 H N -1.803 117.105 119.070 -0.269 0.000 2.544 40 H HA 0.024 4.579 4.556 -0.002 0.000 0.269 40 H C 1.220 176.550 175.328 0.003 0.000 0.970 40 H CA 0.119 55.917 56.048 -0.418 0.000 1.219 40 H CB 0.232 29.697 29.762 -0.494 0.000 1.421 40 H HN 0.225 nan 8.280 nan 0.000 0.555 41 L N 2.409 123.415 121.223 -0.362 0.000 2.592 41 L HA 0.125 4.464 4.340 -0.002 0.000 0.227 41 L C 1.065 177.902 176.870 -0.056 0.000 1.127 41 L CA 0.221 54.953 54.840 -0.181 0.000 0.884 41 L CB -0.793 41.112 42.059 -0.256 0.000 1.065 41 L HN 0.207 nan 8.230 nan 0.000 0.457 42 S N -0.989 114.701 115.700 -0.016 0.000 2.608 42 S HA 0.119 4.588 4.470 -0.002 0.000 0.261 42 S C 0.866 175.500 174.600 0.057 0.000 1.314 42 S CA -0.513 57.701 58.200 0.023 0.000 0.992 42 S CB 1.205 64.425 63.200 0.034 0.000 0.935 42 S HN 0.115 nan 8.310 nan 0.000 0.564 43 D N 1.098 121.519 120.400 0.035 0.000 2.183 43 D HA 0.056 4.694 4.640 -0.002 0.000 0.203 43 D C 2.060 178.380 176.300 0.033 0.000 0.969 43 D CA 1.538 55.552 54.000 0.023 0.000 0.842 43 D CB -0.789 40.018 40.800 0.012 0.000 0.957 43 D HN 0.684 nan 8.370 nan 0.000 0.484 44 A N -0.423 122.434 122.820 0.061 0.000 2.067 44 A HA -0.077 4.242 4.320 -0.002 0.000 0.219 44 A C 1.819 179.468 177.584 0.109 0.000 1.158 44 A CA 0.663 52.746 52.037 0.077 0.000 0.661 44 A CB -0.560 18.496 19.000 0.094 0.000 0.801 44 A HN 0.263 nan 8.150 nan 0.000 0.452 45 F N -0.400 119.537 119.950 -0.022 0.000 2.622 45 F HA 0.383 4.909 4.527 -0.002 0.000 0.288 45 F C 2.244 177.991 175.800 -0.087 0.000 1.120 45 F CA 0.483 58.451 58.000 -0.054 0.000 1.423 45 F CB -0.004 38.989 39.000 -0.011 0.000 1.127 45 F HN 0.184 nan 8.300 nan 0.000 0.588 46 A N 0.030 122.835 122.820 -0.025 0.000 2.070 46 A HA -0.148 4.171 4.320 -0.002 0.000 0.220 46 A C 2.019 179.491 177.584 -0.186 0.000 1.159 46 A CA 1.291 53.268 52.037 -0.099 0.000 0.656 46 A CB -0.488 18.499 19.000 -0.021 0.000 0.800 46 A HN 0.439 nan 8.150 nan 0.000 0.453 47 Q N -0.411 119.282 119.800 -0.178 0.000 2.172 47 Q HA -0.055 4.284 4.340 -0.002 0.000 0.200 47 Q C 2.259 178.102 176.000 -0.262 0.000 0.964 47 Q CA 1.429 57.131 55.803 -0.169 0.000 0.855 47 Q CB -0.547 28.127 28.738 -0.106 0.000 0.918 47 Q HN 0.531 nan 8.270 nan 0.000 0.444 48 V N 1.280 120.931 119.914 -0.438 0.000 2.256 48 V HA -0.090 4.029 4.120 -0.002 0.000 0.240 48 V C 0.941 176.674 176.094 -0.600 0.000 1.036 48 V CA 1.254 63.191 62.300 -0.604 0.000 1.008 48 V CB -0.254 30.954 31.823 -1.025 0.000 0.648 48 V HN 0.278 nan 8.190 nan 0.000 0.453 49 N N -0.035 118.203 118.700 -0.771 0.000 2.531 49 N HA 0.315 5.054 4.740 -0.002 0.000 0.268 49 N C -2.317 173.007 175.510 -0.311 0.000 1.023 49 N CA -2.125 50.621 53.050 -0.507 0.000 0.896 49 N CB 2.066 40.254 38.487 -0.497 0.000 1.233 49 N HN -0.059 nan 8.380 nan 0.000 0.512 50 P HA -0.031 nan 4.420 nan 0.000 0.223 50 P C 0.870 178.133 177.300 -0.061 0.000 1.144 50 P CA 0.968 64.000 63.100 -0.114 0.000 0.783 50 P CB 0.321 31.961 31.700 -0.100 0.000 0.771 51 L N -1.286 119.903 121.223 -0.056 0.000 2.554 51 L HA 0.089 4.428 4.340 -0.002 0.000 0.226 51 L C 0.477 177.381 176.870 0.056 0.000 1.137 51 L CA 0.180 55.012 54.840 -0.012 0.000 0.863 51 L CB -0.802 41.242 42.059 -0.026 0.000 0.985 51 L HN -0.060 nan 8.230 nan 0.000 0.451 52 K N 1.186 121.652 120.400 0.110 0.000 3.257 52 K HA -0.182 4.137 4.320 -0.002 0.000 0.270 52 K C -0.554 176.259 176.600 0.355 0.000 0.984 52 K CA 0.753 57.234 56.287 0.324 0.000 0.739 52 K CB -1.322 31.313 32.500 0.226 0.000 1.351 52 K HN 0.380 nan 8.250 nan 0.000 0.463 53 K N -0.263 120.357 120.400 0.367 0.000 2.509 53 K HA 0.611 4.929 4.320 -0.002 0.000 0.266 53 K C -0.447 176.279 176.600 0.211 0.000 0.987 53 K CA -0.992 55.395 56.287 0.167 0.000 0.868 53 K CB 2.505 35.038 32.500 0.056 0.000 1.421 53 K HN 0.055 nan 8.250 nan 0.000 0.444 54 V N -1.394 118.544 119.914 0.040 0.000 2.864 54 V HA 0.650 4.769 4.120 -0.002 0.000 0.314 54 V C -2.556 173.545 176.094 0.012 0.000 1.073 54 V CA -2.261 60.073 62.300 0.058 0.000 0.956 54 V CB 1.335 33.143 31.823 -0.026 0.000 1.023 54 V HN 0.652 nan 8.190 nan 0.000 0.435 55 P HA 0.621 nan 4.420 nan 0.000 0.276 55 P C -0.751 176.595 177.300 0.077 0.000 1.244 55 P CA -0.178 62.958 63.100 0.060 0.000 0.801 55 P CB 1.638 33.351 31.700 0.022 0.000 1.006 56 A N 2.485 125.386 122.820 0.134 0.000 2.398 56 A HA 0.626 4.945 4.320 -0.002 0.000 0.301 56 A C -1.286 176.376 177.584 0.129 0.000 1.041 56 A CA -0.785 51.296 52.037 0.074 0.000 0.711 56 A CB 1.069 20.075 19.000 0.010 0.000 1.240 56 A HN 0.620 nan 8.150 nan 0.000 0.420 57 L N 1.859 123.082 121.223 -0.001 0.000 2.334 57 L HA 0.845 5.184 4.340 -0.002 0.000 0.276 57 L C -0.517 176.323 176.870 -0.049 0.000 1.014 57 L CA -0.590 54.258 54.840 0.013 0.000 0.815 57 L CB 1.582 43.610 42.059 -0.051 0.000 1.268 57 L HN 0.785 nan 8.230 nan 0.000 0.428 58 K N 2.935 123.380 120.400 0.075 0.000 2.501 58 K HA 0.360 4.679 4.320 -0.002 0.000 0.252 58 K C -1.967 174.715 176.600 0.136 0.000 0.934 58 K CA -0.569 55.750 56.287 0.053 0.000 0.797 58 K CB 1.645 34.221 32.500 0.127 0.000 1.270 58 K HN 0.563 nan 8.250 nan 0.000 0.431 59 D N 3.315 123.809 120.400 0.157 0.000 2.381 59 D HA 0.325 4.964 4.640 -0.002 0.000 0.245 59 D C 0.368 176.781 176.300 0.189 0.000 1.297 59 D CA 0.999 55.128 54.000 0.214 0.000 0.931 59 D CB 0.830 41.821 40.800 0.318 0.000 1.334 59 D HN 0.854 nan 8.370 nan 0.000 0.535 60 G N 3.861 112.739 108.800 0.130 0.000 2.536 60 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.277 60 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.277 60 G C 0.540 175.493 174.900 0.087 0.000 1.155 60 G CA 0.308 45.469 45.100 0.102 0.000 0.960 60 G HN 0.466 nan 8.290 nan 0.000 0.544 61 D N 0.624 121.082 120.400 0.096 0.000 2.328 61 D HA 0.278 4.917 4.640 -0.002 0.000 0.221 61 D C 0.273 176.642 176.300 0.115 0.000 1.072 61 D CA 0.223 54.268 54.000 0.075 0.000 0.850 61 D CB 0.134 40.971 40.800 0.062 0.000 0.922 61 D HN 0.176 nan 8.370 nan 0.000 0.516 62 F N 1.536 121.473 119.950 -0.023 0.000 2.404 62 F HA 0.341 4.866 4.527 -0.002 0.000 0.354 62 F C -0.243 175.507 175.800 -0.084 0.000 1.122 62 F CA -0.315 57.651 58.000 -0.056 0.000 1.080 62 F CB 1.226 40.192 39.000 -0.056 0.000 1.131 62 F HN -0.395 nan 8.300 nan 0.000 0.471 63 T N 7.392 121.501 114.554 -0.742 0.000 2.863 63 T HA 0.679 5.028 4.350 -0.002 0.000 0.285 63 T C -1.736 172.453 174.700 -0.851 0.000 1.009 63 T CA -0.560 61.149 62.100 -0.652 0.000 0.989 63 T CB 1.633 70.287 68.868 -0.356 0.000 1.004 63 T HN 0.558 nan 8.240 nan 0.000 0.455 64 L N 3.118 123.956 121.223 -0.642 0.000 2.482 64 L HA 0.718 5.057 4.340 -0.002 0.000 0.263 64 L C 0.067 176.784 176.870 -0.254 0.000 0.957 64 L CA -0.175 54.372 54.840 -0.488 0.000 0.836 64 L CB 2.180 43.892 42.059 -0.577 0.000 1.324 64 L HN 0.875 nan 8.230 nan 0.000 0.406 65 T N 0.000 114.448 114.554 -0.177 0.000 2.870 65 T HA 0.771 5.120 4.350 -0.002 0.000 0.277 65 T C -1.003 173.657 174.700 -0.066 0.000 1.000 65 T CA -0.528 61.510 62.100 -0.104 0.000 0.982 65 T CB 1.320 70.133 68.868 -0.091 0.000 1.249 65 T HN 0.640 nan 8.240 nan 0.000 0.589 66 E N 0.140 120.319 120.200 -0.034 0.000 7.387 66 E HA -0.149 4.200 4.350 -0.002 0.000 0.318 66 E C 0.981 177.580 176.600 -0.002 0.000 0.824 66 E CA 0.754 57.152 56.400 -0.003 0.000 1.347 66 E CB -1.521 28.179 29.700 -0.000 0.000 0.927 66 E HN 0.962 nan 8.360 nan 0.000 0.269 67 S N 0.723 116.425 115.700 0.003 0.000 2.400 67 S HA -0.166 4.303 4.470 -0.002 0.000 0.232 67 S C 1.734 176.312 174.600 -0.038 0.000 1.025 67 S CA 1.328 59.514 58.200 -0.023 0.000 0.993 67 S CB -0.014 63.170 63.200 -0.026 0.000 0.808 67 S HN 0.324 nan 8.310 nan 0.000 0.478 68 V N 2.210 122.125 119.914 0.003 0.000 2.407 68 V HA -0.088 4.031 4.120 -0.002 0.000 0.248 68 V C 3.084 179.163 176.094 -0.025 0.000 1.055 68 V CA 1.632 63.929 62.300 -0.004 0.000 1.049 68 V CB -1.420 30.454 31.823 0.085 0.000 0.662 68 V HN 0.693 nan 8.190 nan 0.000 0.455 69 A N -0.230 122.592 122.820 0.003 0.000 1.898 69 A HA -0.052 4.267 4.320 -0.002 0.000 0.214 69 A C 2.161 179.768 177.584 0.039 0.000 1.183 69 A CA 1.324 53.372 52.037 0.018 0.000 0.622 69 A CB -0.406 18.604 19.000 0.016 0.000 0.824 69 A HN 0.473 nan 8.150 nan 0.000 0.444 70 I N -0.200 120.374 120.570 0.007 0.000 2.179 70 I HA -0.267 3.902 4.170 -0.002 0.000 0.242 70 I C 2.391 178.519 176.117 0.020 0.000 1.088 70 I CA 1.127 62.450 61.300 0.038 0.000 1.357 70 I CB -0.383 37.611 38.000 -0.010 0.000 1.051 70 I HN 0.292 nan 8.210 nan 0.000 0.409 71 L N 0.202 121.337 121.223 -0.147 0.000 1.994 71 L HA -0.235 4.104 4.340 -0.002 0.000 0.208 71 L C 2.565 179.210 176.870 -0.376 0.000 1.071 71 L CA 1.461 56.045 54.840 -0.427 0.000 0.745 71 L CB -0.585 41.154 42.059 -0.534 0.000 0.892 71 L HN 0.245 nan 8.230 nan 0.000 0.431 72 L N -1.542 119.533 121.223 -0.248 0.000 2.083 72 L HA -0.274 4.064 4.340 -0.002 0.000 0.209 72 L C 2.615 179.446 176.870 -0.066 0.000 1.083 72 L CA 1.375 56.072 54.840 -0.238 0.000 0.752 72 L CB -0.661 41.267 42.059 -0.218 0.000 0.899 72 L HN 0.248 nan 8.230 nan 0.000 0.433 73 Y N 0.691 120.958 120.300 -0.054 0.000 2.163 73 Y HA -0.232 4.318 4.550 -0.001 0.000 0.288 73 Y C 2.358 178.308 175.900 0.083 0.000 1.136 73 Y CA 1.530 59.649 58.100 0.032 0.000 1.147 73 Y CB -0.135 38.396 38.460 0.119 0.000 0.987 73 Y HN -0.029 nan 8.280 nan 0.000 0.509 74 L N -0.667 120.643 121.223 0.145 0.000 2.046 74 L HA -0.244 4.095 4.340 -0.002 0.000 0.208 74 L C 2.382 179.401 176.870 0.248 0.000 1.077 74 L CA 1.788 56.792 54.840 0.273 0.000 0.747 74 L CB -1.064 41.230 42.059 0.392 0.000 0.896 74 L HN 0.230 nan 8.230 nan 0.000 0.432 75 T N -0.414 114.233 114.554 0.156 0.000 2.665 75 T HA -0.229 4.120 4.350 -0.002 0.000 0.268 75 T C 2.062 176.794 174.700 0.053 0.000 1.035 75 T CA 1.623 63.815 62.100 0.153 0.000 1.151 75 T CB -0.155 68.719 68.868 0.009 0.000 0.862 75 T HN 0.317 nan 8.240 nan 0.000 0.438 76 R N 0.576 121.046 120.500 -0.050 0.000 2.062 76 R HA 0.091 4.430 4.340 -0.002 0.000 0.226 76 R C 2.614 178.790 176.300 -0.207 0.000 1.125 76 R CA 1.074 57.116 56.100 -0.096 0.000 0.966 76 R CB -0.183 30.055 30.300 -0.104 0.000 0.861 76 R HN 0.280 nan 8.270 nan 0.000 0.433 77 K N 0.184 120.341 120.400 -0.405 0.000 2.057 77 K HA -0.144 4.175 4.320 -0.002 0.000 0.207 77 K C 0.807 177.022 176.600 -0.643 0.000 1.049 77 K CA 1.434 57.349 56.287 -0.621 0.000 0.931 77 K CB 0.077 31.961 32.500 -1.027 0.000 0.714 77 K HN 0.201 nan 8.250 nan 0.000 0.440 78 Y N 1.094 121.312 120.300 -0.137 0.000 2.493 78 Y HA 0.216 4.765 4.550 -0.002 0.000 0.275 78 Y C -0.423 175.440 175.900 -0.062 0.000 1.183 78 Y CA -0.241 57.809 58.100 -0.083 0.000 1.258 78 Y CB 0.263 38.677 38.460 -0.078 0.000 1.108 78 Y HN -0.065 nan 8.280 nan 0.000 0.521 79 K N 0.633 121.035 120.400 0.003 0.000 3.777 79 K HA -0.176 4.143 4.320 -0.002 0.000 0.276 79 K C -0.046 176.579 176.600 0.041 0.000 0.877 79 K CA 0.483 56.779 56.287 0.015 0.000 0.724 79 K CB -1.704 30.792 32.500 -0.007 0.000 1.589 79 K HN 0.285 nan 8.250 nan 0.000 0.444 80 V N -2.152 117.802 119.914 0.067 0.000 3.264 80 V HA 0.382 4.501 4.120 -0.002 0.000 0.304 80 V C -1.613 174.520 176.094 0.065 0.000 1.086 80 V CA -1.818 60.518 62.300 0.060 0.000 1.090 80 V CB 0.370 32.215 31.823 0.036 0.000 1.112 80 V HN 0.119 nan 8.190 nan 0.000 0.472 81 P HA 0.041 nan 4.420 nan 0.000 0.264 81 P C 0.109 177.287 177.300 -0.205 0.000 1.179 81 P CA 0.376 63.341 63.100 -0.225 0.000 0.763 81 P CB 0.252 31.516 31.700 -0.727 0.000 0.806 82 D N 1.226 121.546 120.400 -0.133 0.000 2.263 82 D HA -0.162 4.477 4.640 -0.002 0.000 0.208 82 D C 1.696 177.968 176.300 -0.046 0.000 0.971 82 D CA 1.358 55.340 54.000 -0.031 0.000 0.867 82 D CB -0.448 40.346 40.800 -0.009 0.000 0.929 82 D HN 0.589 nan 8.370 nan 0.000 0.492 83 Y N -1.526 118.660 120.300 -0.190 0.000 2.333 83 Y HA -0.121 4.427 4.550 -0.002 0.000 0.290 83 Y C 2.038 177.877 175.900 -0.102 0.000 1.144 83 Y CA 0.299 58.115 58.100 -0.473 0.000 1.228 83 Y CB -1.316 36.621 38.460 -0.872 0.000 0.985 83 Y HN -0.035 nan 8.280 nan 0.000 0.542 84 W N -0.647 120.659 121.300 0.009 0.000 2.363 84 W HA -0.142 4.517 4.660 -0.002 0.000 0.296 84 W C 0.383 177.100 176.519 0.330 0.000 1.212 84 W CA 1.506 58.982 57.345 0.218 0.000 1.260 84 W CB -0.172 29.407 29.460 0.199 0.000 1.131 84 W HN 0.105 nan 8.180 nan 0.000 0.530 85 Y N 0.044 120.527 120.300 0.306 0.000 2.489 85 Y HA 0.329 4.878 4.550 -0.002 0.000 0.339 85 Y C -2.587 173.407 175.900 0.156 0.000 1.135 85 Y CA -3.329 54.902 58.100 0.219 0.000 1.321 85 Y CB 0.218 38.786 38.460 0.180 0.000 1.098 85 Y HN -0.332 nan 8.280 nan 0.000 0.590 86 P HA 0.026 nan 4.420 nan 0.000 0.267 86 P C 0.432 177.707 177.300 -0.041 0.000 1.195 86 P CA 0.475 63.602 63.100 0.046 0.000 0.773 86 P CB 0.889 32.651 31.700 0.103 0.000 0.837 87 Q N 0.336 120.132 119.800 -0.006 0.000 2.123 87 Q HA -0.119 4.220 4.340 -0.002 0.000 0.199 87 Q C 0.406 176.390 176.000 -0.026 0.000 0.966 87 Q CA 0.736 56.530 55.803 -0.015 0.000 0.845 87 Q CB -0.319 28.422 28.738 0.006 0.000 0.907 87 Q HN 0.564 nan 8.270 nan 0.000 0.439 88 D N 0.506 120.901 120.400 -0.009 0.000 2.581 88 D HA -0.102 4.537 4.640 -0.002 0.000 0.238 88 D C 0.845 177.129 176.300 -0.027 0.000 1.145 88 D CA 0.204 54.201 54.000 -0.004 0.000 0.866 88 D CB 0.613 41.424 40.800 0.019 0.000 1.151 88 D HN 0.044 nan 8.370 nan 0.000 0.500 89 L N 3.050 124.261 121.223 -0.020 0.000 2.012 89 L HA -0.249 4.090 4.340 -0.002 0.000 0.210 89 L C 2.304 179.163 176.870 -0.018 0.000 1.073 89 L CA 1.334 56.159 54.840 -0.025 0.000 0.748 89 L CB -0.497 41.558 42.059 -0.006 0.000 0.891 89 L HN 0.609 nan 8.230 nan 0.000 0.431 90 Q N -0.370 119.429 119.800 -0.001 0.000 2.172 90 Q HA -0.111 4.228 4.340 -0.002 0.000 0.200 90 Q C 2.416 178.426 176.000 0.017 0.000 0.964 90 Q CA 1.309 57.119 55.803 0.012 0.000 0.855 90 Q CB -0.168 28.579 28.738 0.015 0.000 0.918 90 Q HN 0.550 nan 8.270 nan 0.000 0.444 91 A N 1.358 124.186 122.820 0.014 0.000 1.929 91 A HA -0.169 4.150 4.320 -0.002 0.000 0.216 91 A C 2.036 179.625 177.584 0.008 0.000 1.176 91 A CA 1.280 53.335 52.037 0.031 0.000 0.628 91 A CB -0.367 18.667 19.000 0.057 0.000 0.816 91 A HN 0.210 nan 8.150 nan 0.000 0.444 92 R N -0.368 120.088 120.500 -0.074 0.000 2.090 92 R HA 0.012 4.351 4.340 -0.002 0.000 0.228 92 R C 2.199 178.446 176.300 -0.088 0.000 1.110 92 R CA 1.260 57.219 56.100 -0.235 0.000 0.973 92 R CB -0.364 29.692 30.300 -0.406 0.000 0.869 92 R HN 0.391 nan 8.270 nan 0.000 0.440 93 A N 1.134 123.948 122.820 -0.010 0.000 1.933 93 A HA -0.133 4.186 4.320 -0.002 0.000 0.218 93 A C 2.097 179.750 177.584 0.115 0.000 1.175 93 A CA 1.209 53.282 52.037 0.059 0.000 0.628 93 A CB -0.391 18.639 19.000 0.049 0.000 0.814 93 A HN 0.343 nan 8.150 nan 0.000 0.444 94 R N -0.707 119.860 120.500 0.111 0.000 2.115 94 R HA -0.064 4.275 4.340 -0.002 0.000 0.230 94 R C 1.980 178.421 176.300 0.234 0.000 1.111 94 R CA 1.362 57.562 56.100 0.168 0.000 0.976 94 R CB -0.443 29.937 30.300 0.133 0.000 0.870 94 R HN 0.424 nan 8.270 nan 0.000 0.445 95 V N 1.428 121.475 119.914 0.223 0.000 2.307 95 V HA -0.214 3.905 4.120 -0.002 0.000 0.245 95 V C 1.561 177.855 176.094 0.333 0.000 1.045 95 V CA 1.849 64.332 62.300 0.305 0.000 1.024 95 V CB -0.390 31.671 31.823 0.397 0.000 0.651 95 V HN 0.234 nan 8.190 nan 0.000 0.449 96 D N -0.234 120.353 120.400 0.312 0.000 2.144 96 D HA -0.192 4.447 4.640 -0.002 0.000 0.199 96 D C 2.121 178.568 176.300 0.245 0.000 0.984 96 D CA 1.413 55.580 54.000 0.277 0.000 0.834 96 D CB -0.159 40.788 40.800 0.244 0.000 0.955 96 D HN 0.594 nan 8.370 nan 0.000 0.465 97 E N -0.478 119.874 120.200 0.254 0.000 2.058 97 E HA -0.235 4.114 4.350 -0.002 0.000 0.194 97 E C 2.108 178.912 176.600 0.341 0.000 0.997 97 E CA 0.812 57.383 56.400 0.285 0.000 0.801 97 E CB -0.146 29.727 29.700 0.288 0.000 0.746 97 E HN 0.319 nan 8.360 nan 0.000 0.450 98 Y N 1.100 121.534 120.300 0.224 0.000 2.163 98 Y HA -0.164 4.385 4.550 -0.001 0.000 0.288 98 Y C 2.014 177.975 175.900 0.102 0.000 1.136 98 Y CA 1.629 59.719 58.100 -0.016 0.000 1.147 98 Y CB -0.240 38.037 38.460 -0.305 0.000 0.987 98 Y HN 0.023 nan 8.280 nan 0.000 0.509 99 L N -0.273 121.020 121.223 0.116 0.000 2.127 99 L HA -0.244 4.095 4.340 -0.002 0.000 0.211 99 L C 2.659 179.515 176.870 -0.024 0.000 1.089 99 L CA 1.212 56.068 54.840 0.027 0.000 0.757 99 L CB -0.916 41.227 42.059 0.140 0.000 0.899 99 L HN 0.382 nan 8.230 nan 0.000 0.434 100 A N -1.089 121.807 122.820 0.128 0.000 1.930 100 A HA -0.208 4.111 4.320 -0.002 0.000 0.215 100 A C 1.965 179.666 177.584 0.194 0.000 1.176 100 A CA 0.717 52.892 52.037 0.229 0.000 0.632 100 A CB -0.716 18.405 19.000 0.202 0.000 0.819 100 A HN 0.581 nan 8.150 nan 0.000 0.445 101 W N 1.742 123.000 121.300 -0.071 0.000 2.379 101 W HA -0.239 4.420 4.660 -0.001 0.000 0.307 101 W C 2.316 178.713 176.519 -0.203 0.000 1.200 101 W CA 2.201 59.496 57.345 -0.083 0.000 1.297 101 W CB -0.191 29.282 29.460 0.022 0.000 1.140 101 W HN 0.511 nan 8.180 nan 0.000 0.507 102 Q N -0.721 118.788 119.800 -0.485 0.000 2.297 102 Q HA -0.236 4.103 4.340 -0.002 0.000 0.208 102 Q C 1.528 177.226 176.000 -0.503 0.000 0.981 102 Q CA 2.321 57.726 55.803 -0.664 0.000 0.876 102 Q CB -1.396 27.008 28.738 -0.556 0.000 0.921 102 Q HN 0.492 nan 8.270 nan 0.000 0.446 103 H N 0.661 119.552 119.070 -0.298 0.000 2.289 103 H HA -0.127 4.428 4.556 -0.001 0.000 0.296 103 H C 1.825 177.017 175.328 -0.227 0.000 1.091 103 H CA 2.509 58.433 56.048 -0.206 0.000 1.274 103 H CB -0.156 29.522 29.762 -0.140 0.000 1.364 103 H HN 0.663 nan 8.280 nan 0.000 0.490 104 T N -2.867 111.594 114.554 -0.156 0.000 3.086 104 T HA 0.060 4.409 4.350 -0.002 0.000 0.250 104 T C 1.517 176.053 174.700 -0.274 0.000 1.074 104 T CA 0.657 62.651 62.100 -0.178 0.000 0.988 104 T CB 0.076 68.861 68.868 -0.138 0.000 0.988 104 T HN 0.516 nan 8.240 nan 0.000 0.530 105 T N 0.254 114.519 114.554 -0.481 0.000 3.422 105 T HA 0.308 4.657 4.350 -0.002 0.000 0.192 105 T C 1.545 176.028 174.700 -0.361 0.000 0.857 105 T CA 0.031 61.817 62.100 -0.524 0.000 1.400 105 T CB -0.844 67.374 68.868 -1.083 0.000 1.864 105 T HN 0.055 nan 8.240 nan 0.000 0.415 106 L N 1.592 122.540 121.223 -0.458 0.000 2.079 106 L HA 0.162 4.501 4.340 -0.002 0.000 0.210 106 L C 2.891 179.709 176.870 -0.087 0.000 1.081 106 L CA 1.771 56.536 54.840 -0.126 0.000 0.752 106 L CB -0.765 41.334 42.059 0.067 0.000 0.896 106 L HN 0.399 nan 8.230 nan 0.000 0.433 107 R N -0.645 119.761 120.500 -0.156 0.000 2.066 107 R HA -0.189 4.150 4.340 -0.002 0.000 0.232 107 R C 2.545 178.787 176.300 -0.096 0.000 1.131 107 R CA 1.585 57.613 56.100 -0.121 0.000 0.955 107 R CB -0.293 29.919 30.300 -0.146 0.000 0.851 107 R HN 0.353 nan 8.270 nan 0.000 0.432 108 R N 0.077 120.516 120.500 -0.102 0.000 2.081 108 R HA -0.095 4.244 4.340 -0.002 0.000 0.235 108 R C 2.109 178.405 176.300 -0.006 0.000 1.131 108 R CA 2.052 58.117 56.100 -0.058 0.000 0.960 108 R CB -0.153 30.105 30.300 -0.070 0.000 0.856 108 R HN 0.182 nan 8.270 nan 0.000 0.436 109 S N 0.152 115.848 115.700 -0.006 0.000 2.343 109 S HA -0.182 4.287 4.470 -0.002 0.000 0.219 109 S C 2.187 176.833 174.600 0.077 0.000 1.033 109 S CA 1.406 59.632 58.200 0.045 0.000 1.014 109 S CB -0.470 62.754 63.200 0.039 0.000 0.915 109 S HN 0.501 nan 8.310 nan 0.000 0.435 110 C N 1.193 120.528 119.300 0.059 0.000 2.413 110 C HA -0.031 4.428 4.460 -0.002 0.000 0.276 110 C C 2.538 177.611 174.990 0.139 0.000 1.248 110 C CA 0.490 59.565 59.018 0.095 0.000 1.742 110 C CB -1.401 26.378 27.740 0.064 0.000 2.017 110 C HN 0.488 nan 8.230 nan 0.000 0.481 111 L N 1.133 122.399 121.223 0.072 0.000 2.056 111 L HA -0.068 4.271 4.340 -0.002 0.000 0.207 111 L C 2.638 179.682 176.870 0.289 0.000 1.078 111 L CA 1.755 56.698 54.840 0.172 0.000 0.749 111 L CB -0.706 41.372 42.059 0.032 0.000 0.901 111 L HN 0.251 nan 8.230 nan 0.000 0.433 112 R N -0.867 119.737 120.500 0.174 0.000 2.115 112 R HA -0.052 4.287 4.340 -0.002 0.000 0.230 112 R C 2.227 178.669 176.300 0.238 0.000 1.111 112 R CA 1.071 57.270 56.100 0.165 0.000 0.976 112 R CB -0.541 29.890 30.300 0.220 0.000 0.870 112 R HN 0.483 nan 8.270 nan 0.000 0.445 113 A N 1.251 124.202 122.820 0.219 0.000 1.902 113 A HA -0.153 4.166 4.320 -0.002 0.000 0.217 113 A C 2.069 179.750 177.584 0.162 0.000 1.181 113 A CA 1.031 53.184 52.037 0.194 0.000 0.623 113 A CB -0.429 18.660 19.000 0.147 0.000 0.818 113 A HN 0.234 nan 8.150 nan 0.000 0.443 114 L N -1.695 119.619 121.223 0.152 0.000 2.017 114 L HA -0.090 4.249 4.340 -0.002 0.000 0.208 114 L C 2.157 178.944 176.870 -0.139 0.000 1.073 114 L CA 1.881 56.716 54.840 -0.008 0.000 0.745 114 L CB -0.639 41.403 42.059 -0.029 0.000 0.894 114 L HN 0.578 nan 8.230 nan 0.000 0.432 115 W N -0.827 120.475 121.300 0.003 0.000 2.441 115 W HA -0.052 4.607 4.660 -0.001 0.000 0.302 115 W C 2.651 179.301 176.519 0.217 0.000 1.191 115 W CA 1.602 58.923 57.345 -0.040 0.000 1.327 115 W CB -0.578 28.765 29.460 -0.195 0.000 1.128 115 W HN 0.252 nan 8.180 nan 0.000 0.522 116 H N -0.893 118.472 119.070 0.492 0.000 2.495 116 H HA -0.024 4.531 4.556 -0.002 0.000 0.287 116 H C 1.955 177.419 175.328 0.227 0.000 1.033 116 H CA 1.337 57.602 56.048 0.362 0.000 1.307 116 H CB 0.174 30.070 29.762 0.223 0.000 1.401 116 H HN 0.067 nan 8.280 nan 0.000 0.555 117 K N -0.124 120.433 120.400 0.262 0.000 2.335 117 K HA 0.063 4.382 4.320 -0.002 0.000 0.195 117 K C 0.889 177.552 176.600 0.104 0.000 1.058 117 K CA 0.453 56.835 56.287 0.159 0.000 0.988 117 K CB 0.870 33.440 32.500 0.116 0.000 0.880 117 K HN 0.070 nan 8.250 nan 0.000 0.513 118 V N -0.046 119.903 119.914 0.057 0.000 3.141 118 V HA -0.024 4.094 4.120 -0.002 0.000 0.225 118 V C 1.823 177.882 176.094 -0.058 0.000 1.352 118 V CA -0.017 62.280 62.300 -0.005 0.000 1.316 118 V CB 0.318 32.105 31.823 -0.060 0.000 1.126 118 V HN 0.117 nan 8.190 nan 0.000 0.493 119 M N -0.033 119.406 119.600 -0.268 0.000 2.065 119 M HA -0.117 4.362 4.480 -0.002 0.000 0.259 119 M C 2.192 178.452 176.300 -0.067 0.000 1.069 119 M CA 2.084 57.070 55.300 -0.524 0.000 1.110 119 M CB -1.268 30.229 32.600 -1.839 0.000 1.328 119 M HN 0.315 nan 8.290 nan 0.000 0.405 120 F N 0.601 120.668 119.950 0.196 0.000 2.031 120 F HA -0.172 4.354 4.527 -0.002 0.000 0.295 120 F C -0.119 175.777 175.800 0.160 0.000 1.133 120 F CA 1.965 60.127 58.000 0.269 0.000 1.188 120 F CB -2.379 36.787 39.000 0.277 0.000 0.974 120 F HN 0.163 nan 8.300 nan 0.000 0.473 121 P HA -0.115 nan 4.420 nan 0.000 0.214 121 P C 1.845 179.225 177.300 0.132 0.000 1.162 121 P CA 1.740 64.953 63.100 0.188 0.000 0.879 121 P CB -0.162 31.628 31.700 0.150 0.000 0.786 122 V N -0.905 119.080 119.914 0.118 0.000 2.283 122 V HA -0.179 3.940 4.120 -0.002 0.000 0.243 122 V C 2.534 178.709 176.094 0.136 0.000 1.039 122 V CA 1.707 64.068 62.300 0.103 0.000 1.016 122 V CB -1.329 30.544 31.823 0.084 0.000 0.650 122 V HN -0.060 nan 8.190 nan 0.000 0.449 123 F N 0.322 120.262 119.950 -0.015 0.000 2.074 123 F HA -0.002 4.524 4.527 -0.002 0.000 0.290 123 F C 1.983 177.798 175.800 0.025 0.000 1.118 123 F CA 1.671 59.657 58.000 -0.024 0.000 1.199 123 F CB -0.208 38.704 39.000 -0.147 0.000 1.012 123 F HN -0.053 nan 8.300 nan 0.000 0.472 124 L N -0.062 121.172 121.223 0.017 0.000 2.395 124 L HA 0.146 4.485 4.340 -0.002 0.000 0.218 124 L C 1.732 178.622 176.870 0.032 0.000 1.130 124 L CA 0.778 55.604 54.840 -0.022 0.000 0.826 124 L CB -1.061 41.139 42.059 0.235 0.000 0.941 124 L HN 0.542 nan 8.230 nan 0.000 0.451 125 G N 0.220 109.063 108.800 0.072 0.000 2.153 125 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.252 125 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.252 125 G C 0.042 175.006 174.900 0.106 0.000 0.994 125 G CA -0.067 45.073 45.100 0.067 0.000 0.698 125 G HN 0.332 nan 8.290 nan 0.000 0.521 126 E N 0.948 121.261 120.200 0.188 0.000 2.081 126 E HA 0.373 4.722 4.350 -0.002 0.000 0.276 126 E C -2.398 174.297 176.600 0.159 0.000 0.950 126 E CA -1.963 54.544 56.400 0.179 0.000 0.776 126 E CB 1.553 31.404 29.700 0.251 0.000 1.094 126 E HN 0.174 nan 8.360 nan 0.000 0.402 127 P HA 0.017 nan 4.420 nan 0.000 0.268 127 P C -0.447 176.872 177.300 0.031 0.000 1.205 127 P CA -0.108 63.032 63.100 0.067 0.000 0.771 127 P CB 0.650 32.374 31.700 0.040 0.000 0.858 128 V N 2.401 122.342 119.914 0.045 0.000 2.483 128 V HA 0.249 4.368 4.120 -0.002 0.000 0.295 128 V C 0.647 176.734 176.094 -0.013 0.000 1.035 128 V CA -0.618 61.686 62.300 0.007 0.000 0.896 128 V CB 1.582 33.462 31.823 0.095 0.000 0.986 128 V HN 0.576 nan 8.190 nan 0.000 0.447 129 S N 5.632 121.300 115.700 -0.054 0.000 2.544 129 S HA 0.094 4.563 4.470 -0.002 0.000 0.290 129 S C -1.273 173.299 174.600 -0.046 0.000 1.276 129 S CA -0.601 57.568 58.200 -0.051 0.000 1.075 129 S CB 0.736 63.895 63.200 -0.070 0.000 0.849 129 S HN 0.635 nan 8.310 nan 0.000 0.494 130 P HA -0.118 nan 4.420 nan 0.000 0.221 130 P C 1.287 178.571 177.300 -0.027 0.000 1.145 130 P CA 0.857 63.948 63.100 -0.015 0.000 0.795 130 P CB 0.100 31.798 31.700 -0.005 0.000 0.775 131 Q N -0.883 118.894 119.800 -0.039 0.000 2.123 131 Q HA -0.088 4.251 4.340 -0.002 0.000 0.199 131 Q C 1.507 177.465 176.000 -0.071 0.000 0.966 131 Q CA 1.522 57.299 55.803 -0.043 0.000 0.845 131 Q CB -0.350 28.365 28.738 -0.038 0.000 0.907 131 Q HN 0.134 nan 8.270 nan 0.000 0.439 132 T N 1.352 115.838 114.554 -0.115 0.000 2.896 132 T HA -0.093 4.256 4.350 -0.002 0.000 0.263 132 T C 1.654 176.209 174.700 -0.242 0.000 1.050 132 T CA 0.843 62.815 62.100 -0.213 0.000 1.140 132 T CB -0.121 68.561 68.868 -0.311 0.000 0.877 132 T HN 0.206 nan 8.240 nan 0.000 0.457 133 L N 1.702 122.840 121.223 -0.142 0.000 2.027 133 L HA 0.167 4.506 4.340 -0.002 0.000 0.206 133 L C 2.577 179.444 176.870 -0.005 0.000 1.074 133 L CA 1.822 56.638 54.840 -0.040 0.000 0.745 133 L CB -1.060 41.014 42.059 0.025 0.000 0.898 133 L HN 0.198 nan 8.230 nan 0.000 0.433 134 A N -0.429 122.383 122.820 -0.014 0.000 1.902 134 A HA -0.066 4.253 4.320 -0.002 0.000 0.217 134 A C 2.442 180.026 177.584 0.001 0.000 1.181 134 A CA 1.728 53.766 52.037 0.002 0.000 0.623 134 A CB -1.155 17.844 19.000 -0.002 0.000 0.818 134 A HN 0.580 nan 8.150 nan 0.000 0.443 135 A N -1.095 121.714 122.820 -0.019 0.000 1.933 135 A HA -0.068 4.251 4.320 -0.002 0.000 0.218 135 A C 2.286 179.877 177.584 0.011 0.000 1.175 135 A CA 2.225 54.255 52.037 -0.011 0.000 0.628 135 A CB -1.190 17.792 19.000 -0.031 0.000 0.814 135 A HN 0.417 nan 8.150 nan 0.000 0.444 136 T N 0.486 115.048 114.554 0.013 0.000 2.746 136 T HA -0.068 4.281 4.350 -0.002 0.000 0.267 136 T C 1.753 176.506 174.700 0.088 0.000 1.039 136 T CA 1.509 63.659 62.100 0.084 0.000 1.142 136 T CB -0.339 68.635 68.868 0.177 0.000 0.866 136 T HN 0.389 nan 8.240 nan 0.000 0.444 137 L N 0.531 121.796 121.223 0.069 0.000 2.156 137 L HA 0.070 4.409 4.340 -0.002 0.000 0.208 137 L C 3.015 179.913 176.870 0.047 0.000 1.095 137 L CA 0.814 55.691 54.840 0.062 0.000 0.770 137 L CB -0.645 41.447 42.059 0.054 0.000 0.914 137 L HN 0.217 nan 8.230 nan 0.000 0.439 138 A N 0.144 122.987 122.820 0.038 0.000 1.877 138 A HA -0.230 4.089 4.320 -0.002 0.000 0.216 138 A C 2.341 179.949 177.584 0.040 0.000 1.186 138 A CA 1.742 53.799 52.037 0.033 0.000 0.620 138 A CB -0.483 18.532 19.000 0.024 0.000 0.822 138 A HN 0.447 nan 8.150 nan 0.000 0.443 139 E N -0.027 120.200 120.200 0.044 0.000 2.150 139 E HA -0.181 4.168 4.350 -0.002 0.000 0.193 139 E C 1.892 178.528 176.600 0.060 0.000 0.985 139 E CA 1.425 57.855 56.400 0.050 0.000 0.814 139 E CB -0.258 29.470 29.700 0.046 0.000 0.752 139 E HN 0.432 nan 8.360 nan 0.000 0.466 140 L N 1.962 123.222 121.223 0.062 0.000 2.046 140 L HA -0.151 4.188 4.340 -0.002 0.000 0.208 140 L C 1.626 178.531 176.870 0.057 0.000 1.077 140 L CA 2.113 56.991 54.840 0.063 0.000 0.747 140 L CB -0.603 41.494 42.059 0.063 0.000 0.896 140 L HN -0.033 nan 8.230 nan 0.000 0.432 141 D N -0.701 119.727 120.400 0.048 0.000 2.117 141 D HA -0.156 4.483 4.640 -0.002 0.000 0.197 141 D C 2.347 178.680 176.300 0.054 0.000 0.987 141 D CA 1.632 55.657 54.000 0.041 0.000 0.829 141 D CB -0.322 40.497 40.800 0.033 0.000 0.961 141 D HN 0.298 nan 8.370 nan 0.000 0.460 142 V N 1.356 121.308 119.914 0.063 0.000 2.295 142 V HA -0.237 3.882 4.120 -0.002 0.000 0.246 142 V C 2.743 178.911 176.094 0.123 0.000 1.049 142 V CA 2.261 64.608 62.300 0.079 0.000 1.024 142 V CB -1.041 30.827 31.823 0.074 0.000 0.648 142 V HN 0.386 nan 8.190 nan 0.000 0.447 143 T N -1.745 112.895 114.554 0.143 0.000 2.915 143 T HA -0.072 4.277 4.350 -0.002 0.000 0.269 143 T C 1.850 176.696 174.700 0.244 0.000 1.071 143 T CA 1.175 63.420 62.100 0.241 0.000 1.132 143 T CB -0.385 68.591 68.868 0.179 0.000 0.878 143 T HN 0.363 nan 8.240 nan 0.000 0.479 144 L N 0.405 121.710 121.223 0.137 0.000 2.056 144 L HA -0.043 4.296 4.340 -0.002 0.000 0.207 144 L C 3.115 180.027 176.870 0.071 0.000 1.078 144 L CA 1.404 56.296 54.840 0.087 0.000 0.749 144 L CB -0.605 41.469 42.059 0.026 0.000 0.901 144 L HN 0.299 nan 8.230 nan 0.000 0.433 145 Q N 0.608 120.449 119.800 0.068 0.000 2.124 145 Q HA -0.161 4.178 4.340 -0.002 0.000 0.202 145 Q C 2.119 178.142 176.000 0.038 0.000 0.977 145 Q CA 1.649 57.477 55.803 0.042 0.000 0.850 145 Q CB -0.249 28.512 28.738 0.038 0.000 0.901 145 Q HN 0.455 nan 8.270 nan 0.000 0.429 146 L N -0.445 120.834 121.223 0.092 0.000 2.093 146 L HA -0.131 4.208 4.340 -0.002 0.000 0.208 146 L C 2.179 179.053 176.870 0.008 0.000 1.085 146 L CA 0.555 55.429 54.840 0.056 0.000 0.755 146 L CB -0.542 41.645 42.059 0.214 0.000 0.904 146 L HN 0.300 nan 8.230 nan 0.000 0.435 147 L N 0.122 121.419 121.223 0.124 0.000 2.042 147 L HA -0.242 4.097 4.340 -0.002 0.000 0.210 147 L C 2.372 179.244 176.870 0.004 0.000 1.076 147 L CA 1.883 56.801 54.840 0.130 0.000 0.749 147 L CB -0.436 41.684 42.059 0.103 0.000 0.893 147 L HN 0.234 nan 8.230 nan 0.000 0.432 148 E N -0.844 119.329 120.200 -0.046 0.000 2.028 148 E HA -0.180 4.169 4.350 -0.002 0.000 0.190 148 E C 1.812 178.357 176.600 -0.092 0.000 0.984 148 E CA 1.267 57.616 56.400 -0.085 0.000 0.800 148 E CB -0.119 29.547 29.700 -0.057 0.000 0.758 148 E HN 0.526 nan 8.360 nan 0.000 0.448 149 D N 0.466 120.812 120.400 -0.090 0.000 2.117 149 D HA -0.139 4.500 4.640 -0.002 0.000 0.198 149 D C 1.787 177.966 176.300 -0.203 0.000 0.982 149 D CA 1.126 55.054 54.000 -0.119 0.000 0.828 149 D CB -0.067 40.677 40.800 -0.093 0.000 0.967 149 D HN 0.024 nan 8.370 nan 0.000 0.464 150 K N -1.230 118.977 120.400 -0.321 0.000 2.211 150 K HA 0.002 4.321 4.320 -0.002 0.000 0.201 150 K C 1.243 177.385 176.600 -0.763 0.000 1.052 150 K CA 0.528 56.449 56.287 -0.611 0.000 0.973 150 K CB 0.240 32.178 32.500 -0.936 0.000 0.766 150 K HN 0.026 nan 8.250 nan 0.000 0.466 151 F N -0.373 119.441 119.950 -0.228 0.000 2.515 151 F HA 0.070 4.596 4.527 -0.002 0.000 0.267 151 F C 1.791 177.482 175.800 -0.183 0.000 0.923 151 F CA -0.395 57.492 58.000 -0.188 0.000 1.107 151 F CB -0.807 38.083 39.000 -0.183 0.000 1.175 151 F HN -0.163 nan 8.300 nan 0.000 0.742 152 L N 0.584 121.784 121.223 -0.037 0.000 1.990 152 L HA -0.191 4.148 4.340 -0.002 0.000 0.213 152 L C 1.285 178.093 176.870 -0.103 0.000 1.072 152 L CA 1.911 56.655 54.840 -0.161 0.000 0.755 152 L CB -0.944 40.913 42.059 -0.336 0.000 0.889 152 L HN 0.444 nan 8.230 nan 0.000 0.432 153 Q N -1.606 118.134 119.800 -0.098 0.000 1.932 153 Q HA -0.358 3.981 4.340 -0.002 0.000 0.407 153 Q C 0.326 176.287 176.000 -0.064 0.000 0.787 153 Q CA 1.903 57.659 55.803 -0.078 0.000 0.852 153 Q CB -1.261 27.432 28.738 -0.075 0.000 3.472 153 Q HN 0.497 nan 8.270 nan 0.000 0.793 154 N N 1.441 120.111 118.700 -0.050 0.000 2.380 154 N HA 0.225 4.964 4.740 -0.002 0.000 0.255 154 N C -0.932 174.557 175.510 -0.035 0.000 1.158 154 N CA 0.289 53.316 53.050 -0.040 0.000 0.878 154 N CB 0.518 38.986 38.487 -0.032 0.000 1.138 154 N HN 0.172 nan 8.380 nan 0.000 0.509 155 K N -0.466 119.912 120.400 -0.038 0.000 2.132 155 K HA 0.562 4.881 4.320 -0.002 0.000 0.241 155 K C 0.884 177.457 176.600 -0.045 0.000 1.000 155 K CA -0.600 55.674 56.287 -0.022 0.000 0.911 155 K CB 1.210 33.711 32.500 0.001 0.000 1.093 155 K HN -0.091 nan 8.250 nan 0.000 0.460 156 A N 0.998 123.791 122.820 -0.044 0.000 1.929 156 A HA 0.076 4.395 4.320 -0.002 0.000 0.216 156 A C 0.171 177.496 177.584 -0.431 0.000 1.176 156 A CA 1.190 53.096 52.037 -0.218 0.000 0.628 156 A CB -0.166 18.740 19.000 -0.157 0.000 0.816 156 A HN 0.499 nan 8.150 nan 0.000 0.444 157 F N -2.701 117.318 119.950 0.115 0.000 2.691 157 F HA 0.452 4.978 4.527 -0.002 0.000 0.334 157 F C 1.054 176.891 175.800 0.062 0.000 1.107 157 F CA -0.827 57.303 58.000 0.217 0.000 0.991 157 F CB 1.035 40.114 39.000 0.132 0.000 1.400 157 F HN -0.154 nan 8.300 nan 0.000 0.503 158 L N -0.013 121.369 121.223 0.265 0.000 2.191 158 L HA -0.113 4.226 4.340 -0.002 0.000 0.212 158 L C 1.646 178.567 176.870 0.086 0.000 1.103 158 L CA 1.865 56.724 54.840 0.031 0.000 0.769 158 L CB -0.811 41.158 42.059 -0.149 0.000 0.908 158 L HN 0.845 nan 8.230 nan 0.000 0.438 159 T N -4.510 110.099 114.554 0.092 0.000 3.043 159 T HA 0.543 4.892 4.350 -0.002 0.000 0.272 159 T C 0.472 175.158 174.700 -0.023 0.000 0.990 159 T CA 0.162 62.297 62.100 0.059 0.000 0.897 159 T CB 1.012 69.927 68.868 0.078 0.000 1.111 159 T HN 0.376 nan 8.240 nan 0.000 0.529 160 G N 2.076 110.855 108.800 -0.035 0.000 2.367 160 G HA2 0.367 4.326 3.960 -0.002 0.000 0.272 160 G HA3 0.367 4.326 3.960 -0.002 0.000 0.272 160 G C -2.644 172.247 174.900 -0.015 0.000 1.271 160 G CA -0.241 44.805 45.100 -0.089 0.000 0.893 160 G HN -0.140 nan 8.290 nan 0.000 0.485 161 P HA 0.170 nan 4.420 nan 0.000 0.249 161 P C 0.042 177.487 177.300 0.241 0.000 1.229 161 P CA 0.923 64.102 63.100 0.131 0.000 0.788 161 P CB -0.212 31.544 31.700 0.092 0.000 1.072 162 H N -2.509 116.591 119.070 0.048 0.000 2.894 162 H HA 0.542 5.097 4.556 -0.002 0.000 0.368 162 H C -0.468 174.284 175.328 -0.959 0.000 1.181 162 H CA -1.458 54.318 56.048 -0.453 0.000 1.146 162 H CB 0.431 29.950 29.762 -0.405 0.000 1.839 162 H HN -0.239 nan 8.280 nan 0.000 0.557 163 I N 2.024 121.800 120.570 -1.324 0.000 2.696 163 I HA 0.286 4.455 4.170 -0.002 0.000 0.284 163 I C -0.177 175.784 176.117 -0.259 0.000 1.129 163 I CA 0.405 61.095 61.300 -1.016 0.000 1.410 163 I CB 0.416 37.885 38.000 -0.886 0.000 1.399 163 I HN 0.963 nan 8.210 nan 0.000 0.579 164 S N 5.756 121.483 115.700 0.044 0.000 2.794 164 S HA 0.411 4.880 4.470 -0.002 0.000 0.299 164 S C 0.621 175.566 174.600 0.574 0.000 1.179 164 S CA -0.939 57.477 58.200 0.359 0.000 0.838 164 S CB 1.185 64.576 63.200 0.317 0.000 1.206 164 S HN 0.622 nan 8.310 nan 0.000 0.523 165 L N 0.699 122.279 121.223 0.595 0.000 2.127 165 L HA -0.065 4.274 4.340 -0.002 0.000 0.211 165 L C 3.030 180.069 176.870 0.282 0.000 1.089 165 L CA 1.691 56.761 54.840 0.383 0.000 0.757 165 L CB -1.050 41.105 42.059 0.160 0.000 0.899 165 L HN 0.913 nan 8.230 nan 0.000 0.434 166 A N 0.591 123.562 122.820 0.252 0.000 1.883 166 A HA -0.269 4.050 4.320 -0.002 0.000 0.217 166 A C 1.841 179.430 177.584 0.008 0.000 1.186 166 A CA 2.331 54.422 52.037 0.089 0.000 0.624 166 A CB -0.718 18.267 19.000 -0.024 0.000 0.822 166 A HN 0.442 nan 8.150 nan 0.000 0.444 167 D N -0.671 119.849 120.400 0.200 0.000 2.144 167 D HA -0.098 4.541 4.640 -0.002 0.000 0.200 167 D C 1.738 178.250 176.300 0.353 0.000 0.978 167 D CA 1.036 55.273 54.000 0.395 0.000 0.833 167 D CB -0.156 40.932 40.800 0.480 0.000 0.961 167 D HN 0.337 nan 8.370 nan 0.000 0.470 168 L N 0.440 121.871 121.223 0.347 0.000 2.017 168 L HA -0.117 4.222 4.340 -0.002 0.000 0.208 168 L C 1.986 179.022 176.870 0.276 0.000 1.073 168 L CA 1.401 56.445 54.840 0.340 0.000 0.745 168 L CB -0.304 41.977 42.059 0.371 0.000 0.894 168 L HN -0.033 nan 8.230 nan 0.000 0.432 169 V N -0.250 119.809 119.914 0.242 0.000 2.453 169 V HA -0.195 3.924 4.120 -0.002 0.000 0.247 169 V C 2.707 178.978 176.094 0.294 0.000 1.048 169 V CA 1.382 63.820 62.300 0.230 0.000 1.049 169 V CB -1.147 30.814 31.823 0.230 0.000 0.672 169 V HN 0.577 nan 8.190 nan 0.000 0.457 170 A N -0.242 122.777 122.820 0.331 0.000 1.873 170 A HA -0.150 4.169 4.320 -0.002 0.000 0.215 170 A C 2.232 180.111 177.584 0.491 0.000 1.186 170 A CA 1.856 54.136 52.037 0.406 0.000 0.616 170 A CB -0.489 18.676 19.000 0.276 0.000 0.823 170 A HN 0.471 nan 8.150 nan 0.000 0.442 171 I N 0.444 121.320 120.570 0.510 0.000 2.394 171 I HA -0.190 3.979 4.170 -0.002 0.000 0.251 171 I C 2.543 178.908 176.117 0.413 0.000 1.136 171 I CA 1.915 63.487 61.300 0.453 0.000 1.425 171 I CB -0.041 38.086 38.000 0.212 0.000 1.079 171 I HN 0.540 nan 8.210 nan 0.000 0.425 172 T N -2.888 111.893 114.554 0.379 0.000 2.995 172 T HA -0.077 4.272 4.350 -0.002 0.000 0.269 172 T C 1.529 176.414 174.700 0.309 0.000 1.091 172 T CA 0.914 63.243 62.100 0.381 0.000 1.128 172 T CB -0.245 68.780 68.868 0.262 0.000 0.891 172 T HN 0.446 nan 8.240 nan 0.000 0.492 173 E N 1.051 121.407 120.200 0.260 0.000 2.051 173 E HA 0.122 4.471 4.350 -0.002 0.000 0.189 173 E C 2.105 178.837 176.600 0.221 0.000 0.979 173 E CA 0.734 57.239 56.400 0.175 0.000 0.803 173 E CB -0.215 29.577 29.700 0.154 0.000 0.761 173 E HN 0.435 nan 8.360 nan 0.000 0.451 174 L N 0.620 122.010 121.223 0.279 0.000 2.362 174 L HA -0.106 4.233 4.340 -0.002 0.000 0.219 174 L C 2.219 179.240 176.870 0.251 0.000 1.134 174 L CA 0.341 55.327 54.840 0.243 0.000 0.807 174 L CB -0.213 42.031 42.059 0.309 0.000 0.927 174 L HN 0.242 nan 8.230 nan 0.000 0.447 175 M N -1.458 118.318 119.600 0.292 0.000 2.492 175 M HA -0.102 4.377 4.480 -0.002 0.000 0.262 175 M C 1.924 178.354 176.300 0.217 0.000 1.090 175 M CA 1.227 56.666 55.300 0.231 0.000 1.110 175 M CB -1.010 31.667 32.600 0.128 0.000 1.407 175 M HN 0.212 nan 8.290 nan 0.000 0.470 176 H N 1.059 120.200 119.070 0.119 0.000 2.253 176 H HA -0.078 4.477 4.556 -0.002 0.000 0.296 176 H C -0.584 174.777 175.328 0.055 0.000 1.074 176 H CA 2.426 58.519 56.048 0.075 0.000 1.263 176 H CB -1.613 28.194 29.762 0.074 0.000 1.363 176 H HN 0.180 nan 8.280 nan 0.000 0.489 177 P HA -0.121 nan 4.420 nan 0.000 0.218 177 P C 1.598 178.942 177.300 0.074 0.000 1.149 177 P CA 1.111 64.273 63.100 0.102 0.000 0.817 177 P CB 0.016 31.766 31.700 0.083 0.000 0.785 178 V N 0.608 120.580 119.914 0.096 0.000 2.407 178 V HA -0.159 3.960 4.120 -0.002 0.000 0.248 178 V C 2.759 178.895 176.094 0.069 0.000 1.055 178 V CA 2.457 64.822 62.300 0.108 0.000 1.049 178 V CB -1.899 30.038 31.823 0.190 0.000 0.662 178 V HN 0.188 nan 8.190 nan 0.000 0.455 179 G N -0.880 107.944 108.800 0.040 0.000 2.534 179 G HA2 0.017 3.976 3.960 -0.002 0.000 0.217 179 G HA3 0.017 3.976 3.960 -0.002 0.000 0.217 179 G C 1.434 176.316 174.900 -0.030 0.000 1.128 179 G CA 0.749 45.843 45.100 -0.009 0.000 0.784 179 G HN 0.614 nan 8.290 nan 0.000 0.542 180 A N -0.650 122.161 122.820 -0.015 0.000 2.275 180 A HA 0.506 4.825 4.320 -0.002 0.000 0.212 180 A C 1.908 179.500 177.584 0.012 0.000 1.201 180 A CA 1.213 53.242 52.037 -0.015 0.000 0.843 180 A CB -0.163 18.834 19.000 -0.004 0.000 0.873 180 A HN 1.431 nan 8.150 nan 0.000 0.492 181 G N -1.835 106.979 108.800 0.023 0.000 2.176 181 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.232 181 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.232 181 G C 0.217 175.141 174.900 0.040 0.000 0.986 181 G CA -0.086 45.032 45.100 0.030 0.000 0.643 181 G HN 0.590 nan 8.290 nan 0.000 0.522 182 C N 1.343 120.669 119.300 0.043 0.000 2.644 182 C HA 0.463 4.922 4.460 -0.002 0.000 0.417 182 C C 1.084 176.097 174.990 0.038 0.000 1.304 182 C CA -0.135 58.907 59.018 0.040 0.000 2.035 182 C CB 0.711 28.475 27.740 0.040 0.000 2.673 182 C HN 0.553 nan 8.230 nan 0.000 0.602 183 Q N 1.978 121.797 119.800 0.032 0.000 2.553 183 Q HA 0.150 4.489 4.340 -0.002 0.000 0.221 183 Q C 0.744 176.742 176.000 -0.003 0.000 1.219 183 Q CA -0.239 55.586 55.803 0.037 0.000 0.955 183 Q CB 0.600 29.363 28.738 0.042 0.000 1.399 183 Q HN 0.714 nan 8.270 nan 0.000 0.551 184 V N 1.092 120.971 119.914 -0.058 0.000 2.346 184 V HA -0.171 3.948 4.120 -0.002 0.000 0.244 184 V C 1.156 177.041 176.094 -0.348 0.000 1.037 184 V CA 1.627 63.771 62.300 -0.259 0.000 1.029 184 V CB -0.219 31.319 31.823 -0.474 0.000 0.663 184 V HN 0.644 nan 8.190 nan 0.000 0.454 185 F N -0.540 119.460 119.950 0.082 0.000 2.619 185 F HA 0.224 4.750 4.527 -0.002 0.000 0.293 185 F C 0.985 176.817 175.800 0.055 0.000 1.119 185 F CA -0.274 57.773 58.000 0.078 0.000 1.445 185 F CB -0.110 38.938 39.000 0.079 0.000 1.119 185 F HN 0.085 nan 8.300 nan 0.000 0.573 186 E N 0.492 120.798 120.200 0.178 0.000 2.328 186 E HA 0.354 4.703 4.350 -0.002 0.000 0.265 186 E C 1.075 177.723 176.600 0.081 0.000 1.057 186 E CA 0.866 57.335 56.400 0.115 0.000 0.916 186 E CB 0.084 29.835 29.700 0.086 0.000 0.993 186 E HN 0.378 nan 8.360 nan 0.000 0.446 187 G N 3.720 112.565 108.800 0.076 0.000 2.176 187 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.232 187 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.232 187 G C 0.285 175.221 174.900 0.058 0.000 0.986 187 G CA -0.260 44.873 45.100 0.055 0.000 0.643 187 G HN 0.446 nan 8.290 nan 0.000 0.522 188 R N 0.673 121.226 120.500 0.089 0.000 2.651 188 R HA 0.269 4.608 4.340 -0.002 0.000 0.282 188 R C -1.539 174.839 176.300 0.129 0.000 1.565 188 R CA -1.341 54.817 56.100 0.096 0.000 1.661 188 R CB 1.498 31.853 30.300 0.093 0.000 1.189 188 R HN 0.156 nan 8.270 nan 0.000 0.621 189 P HA -0.251 nan 4.420 nan 0.000 0.216 189 P C 0.563 177.910 177.300 0.079 0.000 1.154 189 P CA 1.485 64.629 63.100 0.072 0.000 0.865 189 P CB 0.345 32.070 31.700 0.040 0.000 0.789 190 K N -0.545 119.896 120.400 0.067 0.000 2.097 190 K HA -0.053 4.266 4.320 -0.002 0.000 0.206 190 K C 2.337 179.015 176.600 0.129 0.000 1.049 190 K CA 1.049 57.370 56.287 0.057 0.000 0.933 190 K CB -0.511 31.995 32.500 0.010 0.000 0.717 190 K HN 0.197 nan 8.250 nan 0.000 0.442 191 L N 0.210 121.551 121.223 0.197 0.000 2.240 191 L HA -0.067 4.272 4.340 -0.002 0.000 0.211 191 L C 2.494 179.688 176.870 0.540 0.000 1.106 191 L CA 0.577 55.666 54.840 0.415 0.000 0.793 191 L CB -0.418 41.886 42.059 0.409 0.000 0.927 191 L HN 0.179 nan 8.230 nan 0.000 0.446 192 A N -0.321 122.697 122.820 0.330 0.000 1.929 192 A HA -0.137 4.182 4.320 -0.002 0.000 0.216 192 A C 2.340 179.896 177.584 -0.047 0.000 1.176 192 A CA 1.954 54.026 52.037 0.059 0.000 0.628 192 A CB -0.679 18.371 19.000 0.082 0.000 0.816 192 A HN 0.319 nan 8.150 nan 0.000 0.444 193 T N -1.500 113.072 114.554 0.030 0.000 2.777 193 T HA -0.186 4.163 4.350 -0.002 0.000 0.266 193 T C 1.503 176.181 174.700 -0.037 0.000 1.040 193 T CA 1.479 63.566 62.100 -0.022 0.000 1.141 193 T CB -0.339 68.525 68.868 -0.007 0.000 0.868 193 T HN 0.772 nan 8.240 nan 0.000 0.444 194 W N 2.552 123.754 121.300 -0.163 0.000 2.363 194 W HA -0.052 4.607 4.660 -0.002 0.000 0.296 194 W C 2.472 178.882 176.519 -0.183 0.000 1.212 194 W CA 0.879 58.101 57.345 -0.205 0.000 1.260 194 W CB -0.225 29.168 29.460 -0.112 0.000 1.131 194 W HN 0.040 nan 8.180 nan 0.000 0.530 195 R N 0.071 120.398 120.500 -0.288 0.000 2.081 195 R HA -0.216 4.123 4.340 -0.002 0.000 0.235 195 R C 2.184 178.125 176.300 -0.598 0.000 1.131 195 R CA 1.917 57.634 56.100 -0.638 0.000 0.960 195 R CB -0.475 29.337 30.300 -0.813 0.000 0.856 195 R HN 0.186 nan 8.270 nan 0.000 0.436 196 Q N 0.305 119.850 119.800 -0.426 0.000 2.119 196 Q HA -0.114 4.225 4.340 -0.002 0.000 0.201 196 Q C 2.117 177.939 176.000 -0.296 0.000 0.972 196 Q CA 1.330 56.927 55.803 -0.343 0.000 0.847 196 Q CB -0.177 28.418 28.738 -0.238 0.000 0.903 196 Q HN 0.434 nan 8.270 nan 0.000 0.433 197 R N -0.089 120.231 120.500 -0.301 0.000 2.092 197 R HA -0.050 4.289 4.340 -0.002 0.000 0.231 197 R C 2.410 178.661 176.300 -0.081 0.000 1.119 197 R CA 1.104 57.075 56.100 -0.213 0.000 0.970 197 R CB -0.276 29.774 30.300 -0.418 0.000 0.864 197 R HN 0.052 nan 8.270 nan 0.000 0.440 198 V N 2.160 121.921 119.914 -0.256 0.000 2.270 198 V HA -0.242 3.877 4.120 -0.002 0.000 0.245 198 V C 2.265 178.251 176.094 -0.179 0.000 1.043 198 V CA 2.192 64.392 62.300 -0.165 0.000 1.014 198 V CB -0.586 30.950 31.823 -0.479 0.000 0.645 198 V HN 0.491 nan 8.190 nan 0.000 0.447 199 E N 1.171 121.123 120.200 -0.412 0.000 2.347 199 E HA -0.082 4.267 4.350 -0.002 0.000 0.196 199 E C 2.006 178.502 176.600 -0.173 0.000 1.008 199 E CA 1.152 57.293 56.400 -0.430 0.000 0.852 199 E CB -0.290 28.777 29.700 -1.054 0.000 0.783 199 E HN 0.531 nan 8.360 nan 0.000 0.505 200 A N 1.701 124.432 122.820 -0.149 0.000 1.930 200 A HA 0.206 4.525 4.320 -0.002 0.000 0.215 200 A C 2.427 179.995 177.584 -0.027 0.000 1.176 200 A CA 1.137 53.128 52.037 -0.077 0.000 0.632 200 A CB -0.390 18.563 19.000 -0.078 0.000 0.819 200 A HN 0.360 nan 8.150 nan 0.000 0.445 201 A N -0.763 122.048 122.820 -0.014 0.000 2.016 201 A HA 0.157 4.476 4.320 -0.002 0.000 0.217 201 A C 2.057 179.673 177.584 0.053 0.000 1.162 201 A CA 1.491 53.516 52.037 -0.019 0.000 0.662 201 A CB -0.451 18.499 19.000 -0.083 0.000 0.812 201 A HN 0.312 nan 8.150 nan 0.000 0.450 202 V N -0.910 119.066 119.914 0.104 0.000 2.649 202 V HA 0.308 4.427 4.120 -0.002 0.000 0.248 202 V C 1.251 177.442 176.094 0.162 0.000 1.054 202 V CA 1.155 63.576 62.300 0.201 0.000 1.073 202 V CB -0.897 31.106 31.823 0.299 0.000 0.699 202 V HN 1.163 nan 8.190 nan 0.000 0.463 203 G N 0.676 109.540 108.800 0.107 0.000 3.434 203 G HA2 -0.104 3.855 3.960 -0.002 0.000 0.686 203 G HA3 -0.104 3.855 3.960 -0.002 0.000 0.686 203 G C -0.066 174.907 174.900 0.123 0.000 1.099 203 G CA -0.075 45.079 45.100 0.090 0.000 0.931 203 G HN 0.245 nan 8.290 nan 0.000 0.520 204 E N 1.243 121.487 120.200 0.074 0.000 2.086 204 E HA -0.130 4.219 4.350 -0.002 0.000 0.200 204 E C 2.053 178.749 176.600 0.160 0.000 1.012 204 E CA 2.052 58.510 56.400 0.097 0.000 0.812 204 E CB 0.009 29.730 29.700 0.034 0.000 0.743 204 E HN 0.653 nan 8.360 nan 0.000 0.453 205 D N -0.267 120.203 120.400 0.117 0.000 2.104 205 D HA -0.155 4.484 4.640 -0.002 0.000 0.194 205 D C 1.914 178.304 176.300 0.149 0.000 0.994 205 D CA 0.726 54.794 54.000 0.114 0.000 0.830 205 D CB -0.367 40.480 40.800 0.078 0.000 0.959 205 D HN 0.099 nan 8.370 nan 0.000 0.452 206 L N -0.265 121.057 121.223 0.165 0.000 2.056 206 L HA -0.056 4.283 4.340 -0.002 0.000 0.207 206 L C 2.072 179.091 176.870 0.248 0.000 1.078 206 L CA 1.386 56.339 54.840 0.189 0.000 0.749 206 L CB -0.779 41.375 42.059 0.158 0.000 0.901 206 L HN -0.024 nan 8.230 nan 0.000 0.433 207 F N 0.064 120.107 119.950 0.155 0.000 2.134 207 F HA -0.247 4.279 4.527 -0.002 0.000 0.299 207 F C 2.678 178.640 175.800 0.271 0.000 1.097 207 F CA 2.114 60.248 58.000 0.223 0.000 1.264 207 F CB -0.244 38.841 39.000 0.141 0.000 1.001 207 F HN 0.308 nan 8.300 nan 0.000 0.479 208 Q N 0.277 120.288 119.800 0.351 0.000 2.084 208 Q HA -0.274 4.065 4.340 -0.002 0.000 0.202 208 Q C 2.309 178.375 176.000 0.110 0.000 0.978 208 Q CA 1.942 57.879 55.803 0.224 0.000 0.844 208 Q CB -0.399 28.447 28.738 0.180 0.000 0.898 208 Q HN 0.660 nan 8.270 nan 0.000 0.426 209 E N -0.365 119.899 120.200 0.106 0.000 2.051 209 E HA -0.211 4.138 4.350 -0.002 0.000 0.192 209 E C 1.748 178.330 176.600 -0.031 0.000 0.991 209 E CA 1.126 57.565 56.400 0.065 0.000 0.799 209 E CB -0.178 29.602 29.700 0.133 0.000 0.748 209 E HN 0.467 nan 8.360 nan 0.000 0.449 210 A N -0.015 122.771 122.820 -0.056 0.000 2.067 210 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 210 A C 0.986 178.255 177.584 -0.525 0.000 1.158 210 A CA 1.298 53.150 52.037 -0.310 0.000 0.661 210 A CB -0.504 18.354 19.000 -0.236 0.000 0.801 210 A HN 0.351 nan 8.150 nan 0.000 0.452 211 H N -0.652 118.285 119.070 -0.221 0.000 2.488 211 H HA 0.262 4.817 4.556 -0.002 0.000 0.294 211 H C 1.197 176.458 175.328 -0.111 0.000 1.088 211 H CA -0.012 55.917 56.048 -0.198 0.000 1.086 211 H CB 0.303 29.892 29.762 -0.289 0.000 1.569 211 H HN 0.603 nan 8.280 nan 0.000 0.548 212 E N 0.044 120.217 120.200 -0.045 0.000 2.112 212 E HA -0.084 4.265 4.350 -0.002 0.000 0.190 212 E C 1.593 178.174 176.600 -0.031 0.000 0.979 212 E CA 0.923 57.306 56.400 -0.028 0.000 0.814 212 E CB 0.347 30.026 29.700 -0.035 0.000 0.762 212 E HN 0.257 nan 8.360 nan 0.000 0.460 213 V N 1.325 121.218 119.914 -0.035 0.000 2.407 213 V HA -0.182 3.937 4.120 -0.002 0.000 0.245 213 V C 2.254 178.386 176.094 0.063 0.000 1.041 213 V CA 1.009 63.335 62.300 0.043 0.000 1.040 213 V CB -0.198 31.638 31.823 0.022 0.000 0.671 213 V HN 0.208 nan 8.190 nan 0.000 0.455 214 I N -0.219 120.340 120.570 -0.019 0.000 2.454 214 I HA -0.150 4.019 4.170 -0.002 0.000 0.254 214 I C 1.822 177.917 176.117 -0.037 0.000 1.156 214 I CA 1.643 62.908 61.300 -0.058 0.000 1.433 214 I CB -0.200 37.750 38.000 -0.083 0.000 1.082 214 I HN 0.187 nan 8.210 nan 0.000 0.432 215 L N -0.469 120.743 121.223 -0.017 0.000 2.558 215 L HA 0.034 4.373 4.340 -0.002 0.000 0.225 215 L C 1.622 178.442 176.870 -0.083 0.000 1.128 215 L CA 0.412 55.235 54.840 -0.028 0.000 0.868 215 L CB -0.375 41.685 42.059 0.002 0.000 1.006 215 L HN 0.086 nan 8.230 nan 0.000 0.454 216 K N -0.063 120.254 120.400 -0.139 0.000 2.397 216 K HA 0.236 4.555 4.320 -0.002 0.000 0.202 216 K C 1.839 178.139 176.600 -0.500 0.000 1.022 216 K CA 0.233 56.321 56.287 -0.331 0.000 1.141 216 K CB 0.555 32.791 32.500 -0.441 0.000 0.857 216 K HN 0.124 nan 8.250 nan 0.000 0.514 217 A N 2.559 125.303 122.820 -0.127 0.000 1.978 217 A HA -0.222 4.097 4.320 -0.002 0.000 0.220 217 A C 1.910 179.499 177.584 0.008 0.000 1.170 217 A CA 1.543 53.638 52.037 0.097 0.000 0.636 217 A CB -0.353 18.634 19.000 -0.022 0.000 0.810 217 A HN 0.390 nan 8.150 nan 0.000 0.448 218 K N -1.304 119.046 120.400 -0.084 0.000 2.487 218 K HA 0.050 4.369 4.320 -0.002 0.000 0.192 218 K C -0.376 176.172 176.600 -0.087 0.000 1.027 218 K CA 1.037 57.289 56.287 -0.058 0.000 1.054 218 K CB 0.124 32.596 32.500 -0.048 0.000 0.824 218 K HN 0.210 nan 8.250 nan 0.000 0.510 219 D N 0.235 120.513 120.400 -0.204 0.000 2.469 219 D HA 0.132 4.771 4.640 -0.002 0.000 0.213 219 D C -0.490 175.670 176.300 -0.233 0.000 1.135 219 D CA -0.233 53.629 54.000 -0.229 0.000 0.834 219 D CB 0.108 40.731 40.800 -0.296 0.000 1.009 219 D HN 0.078 nan 8.370 nan 0.000 0.507 220 F N 2.220 122.166 119.950 -0.006 0.000 2.538 220 F HA 0.233 4.760 4.527 -0.001 0.000 0.371 220 F C -1.536 174.315 175.800 0.085 0.000 1.087 220 F CA -1.577 56.448 58.000 0.042 0.000 1.250 220 F CB 0.241 39.270 39.000 0.048 0.000 1.110 220 F HN -0.248 nan 8.300 nan 0.000 0.570 221 P HA 0.192 nan 4.420 nan 0.000 0.274 221 P C -2.503 174.873 177.300 0.127 0.000 1.237 221 P CA -1.153 62.035 63.100 0.146 0.000 0.793 221 P CB -0.007 31.756 31.700 0.105 0.000 0.977 222 P HA 0.122 nan 4.420 nan 0.000 0.267 222 P C -0.767 176.410 177.300 -0.207 0.000 1.201 222 P CA 0.195 63.227 63.100 -0.114 0.000 0.775 222 P CB 0.225 31.882 31.700 -0.072 0.000 0.854 223 A N 1.842 124.392 122.820 -0.450 0.000 2.290 223 A HA 0.407 4.726 4.320 -0.002 0.000 0.310 223 A C -0.226 177.233 177.584 -0.209 0.000 1.202 223 A CA -0.604 51.197 52.037 -0.392 0.000 0.837 223 A CB -0.048 18.515 19.000 -0.728 0.000 1.139 223 A HN 0.617 nan 8.150 nan 0.000 0.509 224 D N 3.226 123.559 120.400 -0.111 0.000 2.443 224 D HA 0.143 4.782 4.640 -0.002 0.000 0.239 224 D C -1.951 174.312 176.300 -0.062 0.000 1.136 224 D CA -1.559 52.400 54.000 -0.067 0.000 0.879 224 D CB 0.018 40.797 40.800 -0.036 0.000 1.195 224 D HN 0.151 nan 8.370 nan 0.000 0.443 225 P HA -0.317 nan 4.420 nan 0.000 0.224 225 P C 1.392 178.678 177.300 -0.024 0.000 1.154 225 P CA 2.795 65.877 63.100 -0.031 0.000 0.868 225 P CB -0.217 31.471 31.700 -0.020 0.000 0.782 226 T N -3.162 111.378 114.554 -0.023 0.000 2.698 226 T HA -0.094 4.255 4.350 -0.002 0.000 0.260 226 T C 1.835 176.525 174.700 -0.017 0.000 1.044 226 T CA 1.140 63.230 62.100 -0.017 0.000 1.149 226 T CB -1.265 67.594 68.868 -0.015 0.000 0.864 226 T HN 0.036 nan 8.240 nan 0.000 0.419 227 I N 1.780 122.339 120.570 -0.018 0.000 2.163 227 I HA -0.157 4.012 4.170 -0.002 0.000 0.243 227 I C 2.939 179.060 176.117 0.006 0.000 1.085 227 I CA 1.797 63.095 61.300 -0.004 0.000 1.347 227 I CB -0.488 37.520 38.000 0.013 0.000 1.044 227 I HN 0.304 nan 8.210 nan 0.000 0.408 228 K N 1.028 121.412 120.400 -0.026 0.000 2.103 228 K HA -0.277 4.042 4.320 -0.002 0.000 0.207 228 K C 2.220 178.832 176.600 0.020 0.000 1.048 228 K CA 1.652 57.931 56.287 -0.014 0.000 0.930 228 K CB -0.117 32.346 32.500 -0.061 0.000 0.716 228 K HN 0.336 nan 8.250 nan 0.000 0.444 229 Q N 0.359 120.163 119.800 0.007 0.000 2.167 229 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 229 Q C 1.323 177.329 176.000 0.010 0.000 0.970 229 Q CA 1.391 57.200 55.803 0.011 0.000 0.855 229 Q CB 0.245 28.983 28.738 0.002 0.000 0.911 229 Q HN 0.283 nan 8.270 nan 0.000 0.438 230 K N -0.442 119.960 120.400 0.003 0.000 2.262 230 K HA 0.065 4.384 4.320 -0.002 0.000 0.200 230 K C 1.902 178.503 176.600 0.002 0.000 1.049 230 K CA 0.302 56.584 56.287 -0.009 0.000 0.979 230 K CB 0.356 32.836 32.500 -0.034 0.000 0.773 230 K HN 0.211 nan 8.250 nan 0.000 0.474 231 L N 0.196 121.439 121.223 0.033 0.000 2.209 231 L HA -0.013 4.326 4.340 -0.002 0.000 0.207 231 L C 2.416 179.307 176.870 0.035 0.000 1.094 231 L CA 0.200 55.078 54.840 0.063 0.000 0.790 231 L CB -0.243 41.912 42.059 0.160 0.000 0.932 231 L HN 0.163 nan 8.230 nan 0.000 0.447 232 M N 1.500 121.135 119.600 0.059 0.000 2.226 232 M HA -0.169 4.310 4.480 -0.002 0.000 0.257 232 M C -0.757 175.570 176.300 0.044 0.000 1.070 232 M CA 2.424 57.774 55.300 0.083 0.000 1.087 232 M CB -1.385 31.275 32.600 0.101 0.000 1.278 232 M HN -0.054 nan 8.290 nan 0.000 0.426 233 P HA -0.146 nan 4.420 nan 0.000 0.220 233 P C 1.102 178.390 177.300 -0.020 0.000 1.148 233 P CA 1.300 64.403 63.100 0.006 0.000 0.803 233 P CB -0.311 31.391 31.700 0.004 0.000 0.782 234 R N -0.156 120.327 120.500 -0.028 0.000 2.073 234 R HA -0.005 4.334 4.340 -0.002 0.000 0.229 234 R C 2.308 178.527 176.300 -0.135 0.000 1.120 234 R CA 0.851 56.924 56.100 -0.046 0.000 0.967 234 R CB -1.523 28.783 30.300 0.010 0.000 0.862 234 R HN 0.175 nan 8.270 nan 0.000 0.436 235 V N 1.640 121.421 119.914 -0.220 0.000 2.323 235 V HA -0.169 3.950 4.120 -0.002 0.000 0.244 235 V C 2.518 178.434 176.094 -0.296 0.000 1.041 235 V CA 1.331 63.340 62.300 -0.485 0.000 1.025 235 V CB -0.527 30.789 31.823 -0.845 0.000 0.656 235 V HN 0.179 nan 8.190 nan 0.000 0.451 236 L N 0.399 121.569 121.223 -0.087 0.000 2.129 236 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 236 L C 2.524 179.370 176.870 -0.041 0.000 1.087 236 L CA 1.666 56.509 54.840 0.004 0.000 0.757 236 L CB -0.692 41.393 42.059 0.044 0.000 0.896 236 L HN 0.393 nan 8.230 nan 0.000 0.434 237 A N -1.016 121.764 122.820 -0.067 0.000 2.081 237 A HA -0.083 4.236 4.320 -0.002 0.000 0.214 237 A C 2.247 179.781 177.584 -0.084 0.000 1.158 237 A CA 0.675 52.676 52.037 -0.060 0.000 0.724 237 A CB -0.237 18.735 19.000 -0.047 0.000 0.826 237 A HN 0.405 nan 8.150 nan 0.000 0.463 238 M N 0.141 119.658 119.600 -0.138 0.000 2.334 238 M HA 0.112 4.591 4.480 -0.002 0.000 0.266 238 M C 1.391 177.601 176.300 -0.149 0.000 1.082 238 M CA 1.391 56.597 55.300 -0.158 0.000 1.141 238 M CB -0.099 32.360 32.600 -0.235 0.000 1.380 238 M HN 0.517 nan 8.290 nan 0.000 0.440 239 I N -0.323 120.151 120.570 -0.161 0.000 3.891 239 I HA 0.221 4.390 4.170 -0.002 0.000 0.331 239 I C 0.591 176.695 176.117 -0.023 0.000 1.406 239 I CA -0.688 60.550 61.300 -0.103 0.000 1.139 239 I CB -0.412 37.504 38.000 -0.140 0.000 1.056 239 I HN 0.105 nan 8.210 nan 0.000 0.399 240 R N 0.000 120.486 120.500 -0.024 0.000 2.786 240 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 240 R CA 0.000 56.101 56.100 0.001 0.000 0.921 240 R CB 0.000 30.299 30.300 -0.001 0.000 0.687 240 R HN 0.000 nan 8.270 nan 0.000 0.535