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 1s9j_1_A DATA FIRST_RESID 61 DATA SEQUENCE MELKDDDFEK ISELGAGNGG VVFKVSHKPS GLVMARKLIH LEIKPAIRNQ DATA SEQUENCE IIRELQVLHE CNSPYIVGFY GAFYSDGEIS ICMEHMDGGS LDQVLKKAGR DATA SEQUENCE IPEQILGKVS IAVIKGLTYL REKHKIMHRD VKPSNILVNS RGEIKLCDFG DATA SEQUENCE VSGQLIDSMA XXXVGTRSYM SPERLQGTHY SVQSDIWSMG LSLVEMAVGR DATA SEQUENCE YPIPPPDAKE LELMFXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXPPMAI DATA SEQUENCE FELLDYIVNE PPPKLPSGVF SLEFQDFVNK CLIKNPAERA DLKQLMVHAF DATA SEQUENCE IKRSDAEEVD FAGWLCSTIG LN 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 61 M HA 0.000 nan 4.480 nan 0.000 0.227 61 M C 0.000 176.329 176.300 0.049 0.000 1.140 61 M CA 0.000 55.328 55.300 0.046 0.000 0.988 61 M CB 0.000 32.636 32.600 0.060 0.000 1.302 62 E N 2.915 123.137 120.200 0.037 0.000 2.223 62 E HA 0.326 4.675 4.350 -0.001 0.000 0.282 62 E C -1.308 175.282 176.600 -0.015 0.000 1.046 62 E CA -0.538 55.883 56.400 0.034 0.000 0.857 62 E CB 0.864 30.580 29.700 0.027 0.000 1.055 62 E HN 0.391 nan 8.360 nan 0.000 0.409 63 L N 4.516 125.727 121.223 -0.021 0.000 2.397 63 L HA 0.290 4.630 4.340 -0.001 0.000 0.271 63 L C 0.143 176.766 176.870 -0.411 0.000 1.148 63 L CA 0.633 55.413 54.840 -0.100 0.000 0.825 63 L CB 0.766 42.903 42.059 0.129 0.000 1.117 63 L HN 0.470 nan 8.230 nan 0.000 0.456 64 K N 0.851 120.935 120.400 -0.527 0.000 2.527 64 K HA 0.226 4.546 4.320 -0.001 0.000 0.260 64 K C 0.242 176.579 176.600 -0.438 0.000 0.937 64 K CA -0.560 55.340 56.287 -0.645 0.000 0.826 64 K CB 1.563 33.880 32.500 -0.305 0.000 1.359 64 K HN 0.533 nan 8.250 nan 0.000 0.434 65 D N 1.619 121.830 120.400 -0.315 0.000 2.097 65 D HA -0.216 4.424 4.640 -0.001 0.000 0.195 65 D C 0.959 177.354 176.300 0.157 0.000 0.989 65 D CA 2.445 56.545 54.000 0.165 0.000 0.827 65 D CB 0.191 41.112 40.800 0.202 0.000 0.966 65 D HN 0.713 nan 8.370 nan 0.000 0.456 66 D N -1.067 119.337 120.400 0.006 0.000 2.348 66 D HA -0.112 4.528 4.640 -0.001 0.000 0.216 66 D C 0.583 176.835 176.300 -0.080 0.000 0.970 66 D CA 0.512 54.502 54.000 -0.017 0.000 0.889 66 D CB -0.194 40.582 40.800 -0.039 0.000 0.912 66 D HN 0.131 nan 8.370 nan 0.000 0.524 67 D N -0.579 119.708 120.400 -0.189 0.000 2.413 67 D HA 0.163 4.802 4.640 -0.001 0.000 0.237 67 D C -0.712 175.275 176.300 -0.522 0.000 1.171 67 D CA 0.069 53.844 54.000 -0.375 0.000 0.839 67 D CB -0.204 40.303 40.800 -0.489 0.000 0.950 67 D HN 0.272 nan 8.370 nan 0.000 0.499 68 F N 0.023 119.965 119.950 -0.014 0.000 2.593 68 F HA 0.395 4.922 4.527 -0.001 0.000 0.320 68 F C 0.362 176.145 175.800 -0.030 0.000 1.060 68 F CA -1.007 57.001 58.000 0.013 0.000 0.940 68 F CB 2.431 41.472 39.000 0.068 0.000 1.268 68 F HN -0.394 nan 8.300 nan 0.000 0.475 69 E N 1.537 121.864 120.200 0.210 0.000 2.291 69 E HA 0.233 4.583 4.350 -0.001 0.000 0.276 69 E C -1.497 175.115 176.600 0.021 0.000 0.896 69 E CA -0.868 55.569 56.400 0.062 0.000 0.774 69 E CB 1.640 31.353 29.700 0.021 0.000 1.227 69 E HN 0.444 nan 8.360 nan 0.000 0.413 70 K N 4.171 124.529 120.400 -0.069 0.000 2.378 70 K HA 0.181 4.501 4.320 -0.001 0.000 0.288 70 K C 0.729 177.299 176.600 -0.051 0.000 1.057 70 K CA 0.118 56.327 56.287 -0.129 0.000 0.971 70 K CB 0.800 33.112 32.500 -0.314 0.000 0.975 70 K HN 0.485 nan 8.250 nan 0.000 0.475 71 I N 0.894 121.460 120.570 -0.008 0.000 2.272 71 I HA -0.175 3.995 4.170 -0.001 0.000 0.235 71 I C 1.207 177.340 176.117 0.027 0.000 1.071 71 I CA 0.828 62.130 61.300 0.004 0.000 1.374 71 I CB 0.096 38.092 38.000 -0.007 0.000 1.121 71 I HN 0.681 nan 8.210 nan 0.000 0.420 72 S N -0.970 114.771 115.700 0.069 0.000 2.843 72 S HA 0.368 4.837 4.470 -0.001 0.000 0.301 72 S C -0.908 173.816 174.600 0.207 0.000 1.206 72 S CA -0.857 57.406 58.200 0.105 0.000 0.875 72 S CB 1.845 65.077 63.200 0.054 0.000 1.248 72 S HN 0.170 nan 8.310 nan 0.000 0.555 73 E N 0.195 120.479 120.200 0.140 0.000 2.155 73 E HA 0.442 4.792 4.350 -0.001 0.000 0.264 73 E C 0.090 176.691 176.600 0.001 0.000 0.886 73 E CA -0.449 55.990 56.400 0.065 0.000 0.752 73 E CB 1.113 30.828 29.700 0.025 0.000 1.133 73 E HN 0.634 nan 8.360 nan 0.000 0.414 74 L N 3.125 124.332 121.223 -0.026 0.000 2.179 74 L HA 0.219 4.559 4.340 -0.001 0.000 0.208 74 L C 1.164 178.020 176.870 -0.023 0.000 1.096 74 L CA 0.950 55.793 54.840 0.005 0.000 0.779 74 L CB 0.020 42.102 42.059 0.038 0.000 0.922 74 L HN 0.696 nan 8.230 nan 0.000 0.443 75 G N -1.579 107.172 108.800 -0.083 0.000 2.333 75 G HA2 0.550 4.509 3.960 -0.001 0.000 0.288 75 G HA3 0.550 4.509 3.960 -0.001 0.000 0.288 75 G C -2.136 172.692 174.900 -0.121 0.000 1.286 75 G CA -0.088 44.967 45.100 -0.075 0.000 0.865 75 G HN 0.192 nan 8.290 nan 0.000 0.506 76 A N -1.960 120.810 122.820 -0.083 0.000 2.599 76 A HA 1.129 5.449 4.320 -0.001 0.000 0.290 76 A C -0.270 177.286 177.584 -0.048 0.000 1.101 76 A CA 0.219 52.204 52.037 -0.087 0.000 0.674 76 A CB 1.450 20.394 19.000 -0.093 0.000 1.277 76 A HN 2.677 nan 8.150 nan 0.000 0.419 77 G N 0.264 109.040 108.800 -0.041 0.000 2.405 77 G HA2 0.435 4.394 3.960 -0.001 0.000 0.312 77 G HA3 0.435 4.394 3.960 -0.001 0.000 0.312 77 G C -0.234 174.658 174.900 -0.013 0.000 1.579 77 G CA 0.232 45.321 45.100 -0.019 0.000 0.933 77 G HN 1.534 nan 8.290 nan 0.000 0.628 78 N N -0.059 118.637 118.700 -0.006 0.000 2.696 78 N HA -0.189 4.550 4.740 -0.001 0.000 0.249 78 N C 0.756 176.266 175.510 0.000 0.000 1.090 78 N CA 2.341 55.391 53.050 0.000 0.000 0.716 78 N CB -0.529 37.964 38.487 0.010 0.000 1.020 78 N HN 2.174 nan 8.380 nan 0.000 0.548 79 G N -2.095 106.700 108.800 -0.008 0.000 2.356 79 G HA2 0.300 4.259 3.960 -0.001 0.000 0.266 79 G HA3 0.300 4.259 3.960 -0.001 0.000 0.266 79 G C -0.142 174.744 174.900 -0.023 0.000 1.312 79 G CA -0.098 44.999 45.100 -0.004 0.000 0.922 79 G HN 0.438 nan 8.290 nan 0.000 0.480 80 G N -0.393 108.396 108.800 -0.018 0.000 2.491 80 G HA2 0.600 4.560 3.960 -0.001 0.000 0.238 80 G HA3 0.600 4.560 3.960 -0.001 0.000 0.238 80 G C 0.824 175.662 174.900 -0.102 0.000 1.277 80 G CA 0.687 45.763 45.100 -0.040 0.000 0.851 80 G HN 1.896 nan 8.290 nan 0.000 0.573 81 V N 0.460 120.264 119.914 -0.184 0.000 3.319 81 V HA 0.652 4.771 4.120 -0.001 0.000 0.303 81 V C 0.649 176.503 176.094 -0.402 0.000 1.094 81 V CA -0.286 61.813 62.300 -0.335 0.000 1.106 81 V CB 1.239 32.736 31.823 -0.544 0.000 1.099 81 V HN 1.212 nan 8.190 nan 0.000 0.476 82 V N 1.498 121.166 119.914 -0.410 0.000 2.540 82 V HA 0.702 4.822 4.120 -0.001 0.000 0.302 82 V C -0.801 175.064 176.094 -0.381 0.000 1.035 82 V CA -0.636 61.481 62.300 -0.304 0.000 0.873 82 V CB 1.056 32.809 31.823 -0.117 0.000 0.992 82 V HN 0.760 nan 8.190 nan 0.000 0.428 83 F N 3.372 123.299 119.950 -0.038 0.000 2.422 83 F HA 0.544 5.071 4.527 -0.001 0.000 0.333 83 F C 0.641 176.414 175.800 -0.044 0.000 1.095 83 F CA -0.636 57.341 58.000 -0.039 0.000 1.038 83 F CB 1.687 40.656 39.000 -0.050 0.000 1.156 83 F HN 0.528 nan 8.300 nan 0.000 0.483 84 K N 3.014 123.494 120.400 0.135 0.000 2.412 84 K HA 0.432 4.752 4.320 -0.001 0.000 0.281 84 K C -0.816 175.810 176.600 0.044 0.000 1.027 84 K CA -0.186 56.104 56.287 0.005 0.000 0.989 84 K CB 0.458 32.901 32.500 -0.095 0.000 0.935 84 K HN 0.599 nan 8.250 nan 0.000 0.475 85 V N -0.569 119.359 119.914 0.023 0.000 3.160 85 V HA 0.579 4.699 4.120 -0.001 0.000 0.310 85 V C -0.915 175.241 176.094 0.103 0.000 1.181 85 V CA -0.982 61.356 62.300 0.063 0.000 1.047 85 V CB 1.899 33.749 31.823 0.045 0.000 1.068 85 V HN 0.630 nan 8.190 nan 0.000 0.441 86 S N 0.104 115.905 115.700 0.168 0.000 2.640 86 S HA 0.381 4.851 4.470 -0.001 0.000 0.320 86 S C -0.543 174.198 174.600 0.235 0.000 1.097 86 S CA -0.486 57.802 58.200 0.146 0.000 1.092 86 S CB -0.009 63.224 63.200 0.055 0.000 0.988 86 S HN 1.069 nan 8.310 nan 0.000 0.470 87 H N 5.527 124.658 119.070 0.102 0.000 3.232 87 H HA 0.174 4.730 4.556 -0.001 0.000 0.254 87 H C 1.078 176.301 175.328 -0.176 0.000 1.213 87 H CA 0.181 56.140 56.048 -0.148 0.000 1.503 87 H CB 0.424 30.096 29.762 -0.150 0.000 1.563 87 H HN 0.680 nan 8.280 nan 0.000 0.490 88 K N 4.225 124.376 120.400 -0.414 0.000 2.032 88 K HA -0.116 4.204 4.320 -0.001 0.000 0.209 88 K C -0.796 175.577 176.600 -0.378 0.000 1.048 88 K CA 1.437 57.535 56.287 -0.315 0.000 0.927 88 K CB -0.680 31.671 32.500 -0.249 0.000 0.712 88 K HN 0.530 nan 8.250 nan 0.000 0.441 89 P HA -0.138 nan 4.420 nan 0.000 0.217 89 P C 1.279 178.414 177.300 -0.274 0.000 1.150 89 P CA 1.523 64.366 63.100 -0.428 0.000 0.832 89 P CB 0.074 31.465 31.700 -0.516 0.000 0.787 90 S N -2.716 112.826 115.700 -0.265 0.000 2.503 90 S HA 0.308 4.778 4.470 -0.001 0.000 0.215 90 S C 1.732 176.305 174.600 -0.046 0.000 1.003 90 S CA 0.435 58.604 58.200 -0.052 0.000 0.910 90 S CB -0.885 62.383 63.200 0.113 0.000 0.790 90 S HN 0.261 nan 8.310 nan 0.000 0.514 91 G N 1.208 109.961 108.800 -0.079 0.000 2.166 91 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 91 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 91 G C -0.090 174.807 174.900 -0.005 0.000 0.986 91 G CA 0.499 45.574 45.100 -0.042 0.000 0.683 91 G HN 0.572 nan 8.290 nan 0.000 0.527 92 L N 0.795 122.025 121.223 0.011 0.000 2.349 92 L HA 0.484 4.823 4.340 -0.001 0.000 0.275 92 L C 0.849 177.734 176.870 0.025 0.000 1.115 92 L CA -0.833 54.006 54.840 -0.001 0.000 0.820 92 L CB 1.395 43.399 42.059 -0.092 0.000 1.135 92 L HN -0.024 nan 8.230 nan 0.000 0.445 93 V N 5.778 125.716 119.914 0.040 0.000 2.530 93 V HA 0.319 4.439 4.120 -0.001 0.000 0.282 93 V C 0.419 176.566 176.094 0.089 0.000 1.048 93 V CA 0.068 62.397 62.300 0.050 0.000 0.997 93 V CB 1.211 33.055 31.823 0.034 0.000 0.987 93 V HN 0.748 nan 8.190 nan 0.000 0.477 94 M N 3.211 122.865 119.600 0.089 0.000 2.704 94 M HA 0.779 5.259 4.480 -0.001 0.000 0.284 94 M C -0.690 175.688 176.300 0.130 0.000 1.275 94 M CA -0.748 54.646 55.300 0.156 0.000 0.811 94 M CB 2.401 35.073 32.600 0.120 0.000 1.741 94 M HN 0.564 nan 8.290 nan 0.000 0.458 95 A N 1.309 124.230 122.820 0.167 0.000 2.318 95 A HA 0.737 5.056 4.320 -0.001 0.000 0.324 95 A C -0.894 176.721 177.584 0.052 0.000 1.170 95 A CA -0.579 51.527 52.037 0.115 0.000 0.810 95 A CB 0.993 20.083 19.000 0.150 0.000 1.198 95 A HN 0.818 nan 8.150 nan 0.000 0.484 96 R N 2.661 123.169 120.500 0.013 0.000 2.358 96 R HA 0.269 4.609 4.340 -0.001 0.000 0.309 96 R C -0.691 175.594 176.300 -0.025 0.000 1.026 96 R CA -0.378 55.688 56.100 -0.056 0.000 0.909 96 R CB 0.675 30.881 30.300 -0.157 0.000 1.153 96 R HN 0.784 nan 8.270 nan 0.000 0.515 97 K N 5.237 125.606 120.400 -0.052 0.000 2.276 97 K HA 0.231 4.551 4.320 -0.001 0.000 0.283 97 K C -0.943 175.615 176.600 -0.070 0.000 1.044 97 K CA -0.261 55.989 56.287 -0.061 0.000 0.944 97 K CB 0.671 33.136 32.500 -0.058 0.000 1.012 97 K HN 0.469 nan 8.250 nan 0.000 0.472 98 L N 6.575 127.772 121.223 -0.044 0.000 2.305 98 L HA 0.447 4.787 4.340 -0.001 0.000 0.284 98 L C -0.430 176.435 176.870 -0.009 0.000 1.013 98 L CA -0.743 54.081 54.840 -0.026 0.000 0.819 98 L CB 1.395 43.478 42.059 0.039 0.000 1.227 98 L HN 0.576 nan 8.230 nan 0.000 0.417 99 I N 2.456 123.021 120.570 -0.008 0.000 2.371 99 I HA 0.193 4.363 4.170 -0.001 0.000 0.282 99 I C -0.190 175.962 176.117 0.057 0.000 1.031 99 I CA -0.661 60.650 61.300 0.018 0.000 1.180 99 I CB 0.983 38.977 38.000 -0.009 0.000 1.336 99 I HN 0.551 nan 8.210 nan 0.000 0.467 100 H N 7.224 126.295 119.070 0.001 0.000 2.848 100 H HA 0.477 5.033 4.556 -0.001 0.000 0.317 100 H C -1.151 174.195 175.328 0.031 0.000 1.046 100 H CA 0.508 56.567 56.048 0.019 0.000 1.470 100 H CB 0.581 30.353 29.762 0.016 0.000 1.483 100 H HN 0.459 nan 8.280 nan 0.000 0.548 101 L N 4.865 125.857 121.223 -0.385 0.000 2.441 101 L HA 0.191 4.531 4.340 -0.001 0.000 0.270 101 L C -0.204 176.490 176.870 -0.294 0.000 0.973 101 L CA -0.538 54.165 54.840 -0.229 0.000 0.842 101 L CB 1.960 43.967 42.059 -0.088 0.000 1.239 101 L HN 0.674 nan 8.230 nan 0.000 0.406 102 E N 4.423 124.510 120.200 -0.189 0.000 1.775 102 E HA 0.283 4.632 4.350 -0.001 0.000 0.266 102 E C -0.821 175.748 176.600 -0.051 0.000 1.191 102 E CA -0.010 56.334 56.400 -0.094 0.000 1.048 102 E CB 0.180 29.879 29.700 -0.001 0.000 1.081 102 E HN 0.260 nan 8.360 nan 0.000 0.434 103 I N 2.750 123.285 120.570 -0.058 0.000 2.769 103 I HA 0.238 4.408 4.170 -0.001 0.000 0.298 103 I C 0.158 176.240 176.117 -0.059 0.000 1.128 103 I CA -0.988 60.281 61.300 -0.052 0.000 1.031 103 I CB 2.002 39.966 38.000 -0.061 0.000 1.235 103 I HN 0.293 nan 8.210 nan 0.000 0.423 104 K N 5.313 125.681 120.400 -0.054 0.000 2.380 104 K HA 0.111 4.431 4.320 -0.001 0.000 0.267 104 K C -1.413 175.125 176.600 -0.103 0.000 0.990 104 K CA -0.867 55.385 56.287 -0.059 0.000 0.946 104 K CB 0.525 33.000 32.500 -0.042 0.000 0.937 104 K HN 0.360 nan 8.250 nan 0.000 0.491 105 P HA -0.118 nan 4.420 nan 0.000 0.226 105 P C 0.522 177.744 177.300 -0.129 0.000 1.153 105 P CA 0.940 63.946 63.100 -0.158 0.000 0.777 105 P CB 0.214 31.852 31.700 -0.103 0.000 0.794 106 A N 1.289 124.060 122.820 -0.083 0.000 1.854 106 A HA -0.086 4.233 4.320 -0.001 0.000 0.214 106 A C 2.209 179.756 177.584 -0.062 0.000 1.192 106 A CA 1.488 53.489 52.037 -0.060 0.000 0.611 106 A CB -1.424 17.553 19.000 -0.038 0.000 0.832 106 A HN 0.300 nan 8.150 nan 0.000 0.442 107 I N -1.325 119.207 120.570 -0.063 0.000 2.761 107 I HA -0.072 4.097 4.170 -0.001 0.000 0.261 107 I C 2.089 178.166 176.117 -0.066 0.000 1.198 107 I CA 1.401 62.669 61.300 -0.052 0.000 1.482 107 I CB -0.259 37.716 38.000 -0.040 0.000 1.100 107 I HN 0.296 nan 8.210 nan 0.000 0.445 108 R N 1.116 121.550 120.500 -0.110 0.000 2.148 108 R HA -0.018 4.322 4.340 -0.001 0.000 0.227 108 R C 1.625 177.863 176.300 -0.104 0.000 1.103 108 R CA 1.456 57.474 56.100 -0.136 0.000 0.983 108 R CB -1.251 28.877 30.300 -0.287 0.000 0.874 108 R HN 0.370 nan 8.270 nan 0.000 0.451 109 N N 0.790 119.433 118.700 -0.095 0.000 2.270 109 N HA -0.159 4.581 4.740 -0.001 0.000 0.181 109 N C 1.589 177.092 175.510 -0.011 0.000 1.016 109 N CA 1.232 54.258 53.050 -0.041 0.000 0.870 109 N CB -0.120 38.346 38.487 -0.036 0.000 0.979 109 N HN 0.503 nan 8.380 nan 0.000 0.431 110 Q N 0.681 120.469 119.800 -0.020 0.000 2.167 110 Q HA -0.015 4.324 4.340 -0.001 0.000 0.202 110 Q C 2.038 178.035 176.000 -0.005 0.000 0.970 110 Q CA 0.744 56.542 55.803 -0.008 0.000 0.855 110 Q CB 0.092 28.822 28.738 -0.014 0.000 0.911 110 Q HN 0.362 nan 8.270 nan 0.000 0.438 111 I N 0.165 120.728 120.570 -0.012 0.000 2.252 111 I HA -0.282 3.887 4.170 -0.001 0.000 0.245 111 I C 2.059 178.179 176.117 0.005 0.000 1.102 111 I CA 0.893 62.187 61.300 -0.010 0.000 1.385 111 I CB -0.096 37.894 38.000 -0.016 0.000 1.064 111 I HN 0.217 nan 8.210 nan 0.000 0.414 112 I N 0.201 120.788 120.570 0.028 0.000 2.394 112 I HA -0.265 3.904 4.170 -0.001 0.000 0.251 112 I C 2.683 178.841 176.117 0.068 0.000 1.136 112 I CA 1.116 62.456 61.300 0.067 0.000 1.425 112 I CB -0.304 37.759 38.000 0.104 0.000 1.079 112 I HN 0.140 nan 8.210 nan 0.000 0.425 113 R N 0.970 121.499 120.500 0.048 0.000 2.092 113 R HA -0.141 4.199 4.340 -0.001 0.000 0.231 113 R C 2.030 178.351 176.300 0.034 0.000 1.119 113 R CA 1.347 57.477 56.100 0.050 0.000 0.970 113 R CB 0.027 30.349 30.300 0.037 0.000 0.864 113 R HN 0.364 nan 8.270 nan 0.000 0.440 114 E N -0.125 120.081 120.200 0.011 0.000 2.285 114 E HA -0.097 4.253 4.350 -0.001 0.000 0.194 114 E C 1.585 178.157 176.600 -0.046 0.000 0.997 114 E CA 0.546 56.940 56.400 -0.010 0.000 0.845 114 E CB 0.169 29.860 29.700 -0.015 0.000 0.782 114 E HN 0.336 nan 8.360 nan 0.000 0.491 115 L N 1.002 122.193 121.223 -0.053 0.000 2.552 115 L HA -0.084 4.256 4.340 -0.001 0.000 0.227 115 L C 1.915 178.665 176.870 -0.201 0.000 1.146 115 L CA 0.216 54.967 54.840 -0.148 0.000 0.858 115 L CB 0.093 42.101 42.059 -0.084 0.000 0.969 115 L HN 0.042 nan 8.230 nan 0.000 0.451 116 Q N -0.268 119.519 119.800 -0.022 0.000 2.437 116 Q HA -0.094 4.246 4.340 -0.001 0.000 0.210 116 Q C 2.311 178.337 176.000 0.044 0.000 0.972 116 Q CA 1.235 57.091 55.803 0.088 0.000 0.903 116 Q CB -0.331 28.511 28.738 0.174 0.000 0.967 116 Q HN 0.583 nan 8.270 nan 0.000 0.486 117 V N -2.799 117.083 119.914 -0.054 0.000 2.970 117 V HA -0.094 4.025 4.120 -0.001 0.000 0.260 117 V C 1.907 177.920 176.094 -0.134 0.000 1.100 117 V CA 0.858 63.136 62.300 -0.036 0.000 1.122 117 V CB -0.815 30.989 31.823 -0.031 0.000 0.721 117 V HN 0.175 nan 8.190 nan 0.000 0.483 118 L N -0.199 120.797 121.223 -0.379 0.000 2.275 118 L HA -0.083 4.256 4.340 -0.001 0.000 0.215 118 L C 2.593 179.369 176.870 -0.157 0.000 1.119 118 L CA 1.815 56.327 54.840 -0.547 0.000 0.790 118 L CB -0.905 40.258 42.059 -1.493 0.000 0.919 118 L HN 0.397 nan 8.230 nan 0.000 0.443 119 H N -0.301 118.821 119.070 0.087 0.000 2.353 119 H HA -0.167 4.389 4.556 -0.001 0.000 0.300 119 H C 1.760 177.189 175.328 0.169 0.000 1.090 119 H CA 1.080 57.298 56.048 0.283 0.000 1.327 119 H CB 0.371 30.296 29.762 0.272 0.000 1.383 119 H HN 0.190 nan 8.280 nan 0.000 0.508 120 E N -0.515 119.845 120.200 0.266 0.000 2.502 120 E HA 0.017 4.367 4.350 -0.001 0.000 0.194 120 E C -0.121 176.665 176.600 0.310 0.000 1.062 120 E CA 0.024 56.582 56.400 0.263 0.000 0.867 120 E CB 0.247 30.113 29.700 0.276 0.000 0.888 120 E HN 0.309 nan 8.360 nan 0.000 0.510 121 C N 2.896 122.293 119.300 0.162 0.000 2.861 121 C HA 0.246 4.705 4.460 -0.001 0.000 0.542 121 C C -0.160 174.958 174.990 0.213 0.000 1.074 121 C CA -1.089 58.054 59.018 0.207 0.000 1.232 121 C CB -1.851 25.910 27.740 0.035 0.000 1.433 121 C HN 0.204 nan 8.230 nan 0.000 0.606 122 N N 2.059 120.898 118.700 0.231 0.000 2.422 122 N HA 0.403 5.143 4.740 -0.001 0.000 0.266 122 N C -0.410 174.956 175.510 -0.240 0.000 1.007 122 N CA 0.263 53.334 53.050 0.035 0.000 0.941 122 N CB 1.728 40.265 38.487 0.084 0.000 1.115 122 N HN 0.556 nan 8.380 nan 0.000 0.492 123 S N 1.947 117.455 115.700 -0.321 0.000 2.556 123 S HA 0.323 4.792 4.470 -0.001 0.000 0.280 123 S C -2.325 172.088 174.600 -0.312 0.000 1.141 123 S CA -0.922 56.992 58.200 -0.475 0.000 0.883 123 S CB 1.577 64.203 63.200 -0.958 0.000 1.103 123 S HN 0.231 nan 8.310 nan 0.000 0.453 124 P HA 0.038 nan 4.420 nan 0.000 0.223 124 P C 0.431 177.431 177.300 -0.499 0.000 1.151 124 P CA 1.009 63.826 63.100 -0.471 0.000 0.787 124 P CB -0.226 31.081 31.700 -0.656 0.000 0.788 125 Y N -0.699 119.541 120.300 -0.099 0.000 2.493 125 Y HA 0.241 4.791 4.550 -0.001 0.000 0.275 125 Y C 1.047 176.931 175.900 -0.026 0.000 1.183 125 Y CA -0.474 57.592 58.100 -0.056 0.000 1.258 125 Y CB 0.245 38.675 38.460 -0.049 0.000 1.108 125 Y HN -0.169 nan 8.280 nan 0.000 0.521 126 I N 0.580 121.170 120.570 0.034 0.000 2.498 126 I HA 0.205 4.374 4.170 -0.001 0.000 0.290 126 I C -0.230 175.938 176.117 0.085 0.000 1.032 126 I CA -1.239 60.115 61.300 0.090 0.000 1.073 126 I CB 1.786 39.805 38.000 0.032 0.000 1.251 126 I HN -0.314 nan 8.210 nan 0.000 0.426 127 V N 5.235 125.238 119.914 0.147 0.000 2.599 127 V HA 0.166 4.286 4.120 -0.001 0.000 0.300 127 V C 1.286 177.419 176.094 0.065 0.000 1.034 127 V CA -0.106 62.250 62.300 0.094 0.000 1.115 127 V CB 0.712 32.595 31.823 0.101 0.000 0.934 127 V HN 0.961 nan 8.190 nan 0.000 0.485 128 G N 3.725 112.520 108.800 -0.009 0.000 2.614 128 G HA2 0.294 4.254 3.960 -0.001 0.000 0.239 128 G HA3 0.294 4.254 3.960 -0.001 0.000 0.239 128 G C -0.949 173.866 174.900 -0.142 0.000 1.240 128 G CA -0.103 44.935 45.100 -0.104 0.000 0.842 128 G HN 0.642 nan 8.290 nan 0.000 0.584 129 F N 1.412 121.138 119.950 -0.374 0.000 2.529 129 F HA 0.561 5.087 4.527 -0.001 0.000 0.320 129 F C -0.065 175.479 175.800 -0.425 0.000 1.118 129 F CA -1.081 56.713 58.000 -0.343 0.000 0.915 129 F CB 1.730 40.608 39.000 -0.204 0.000 1.161 129 F HN 0.424 nan 8.300 nan 0.000 0.445 130 Y N 3.292 123.157 120.300 -0.724 0.000 2.559 130 Y HA 0.612 5.161 4.550 -0.001 0.000 0.279 130 Y C 1.107 176.530 175.900 -0.795 0.000 1.117 130 Y CA -0.008 57.785 58.100 -0.511 0.000 1.263 130 Y CB 0.561 38.867 38.460 -0.258 0.000 1.230 130 Y HN 0.708 nan 8.280 nan 0.000 0.528 131 G N -0.749 107.268 108.800 -1.304 0.000 2.328 131 G HA2 0.537 4.497 3.960 -0.001 0.000 0.299 131 G HA3 0.537 4.497 3.960 -0.001 0.000 0.299 131 G C -1.975 172.754 174.900 -0.286 0.000 1.435 131 G CA -0.337 44.278 45.100 -0.808 0.000 0.865 131 G HN 0.289 nan 8.290 nan 0.000 0.601 132 A N -0.450 122.473 122.820 0.173 0.000 2.435 132 A HA 1.094 5.413 4.320 -0.001 0.000 0.304 132 A C -0.854 176.912 177.584 0.303 0.000 1.064 132 A CA -0.458 51.700 52.037 0.201 0.000 0.727 132 A CB 1.345 20.497 19.000 0.253 0.000 1.284 132 A HN 2.225 nan 8.150 nan 0.000 0.415 133 F N -1.413 118.613 119.950 0.127 0.000 2.719 133 F HA 0.608 5.135 4.527 -0.001 0.000 0.309 133 F C -1.424 174.477 175.800 0.168 0.000 1.138 133 F CA -1.191 56.896 58.000 0.144 0.000 0.943 133 F CB 1.106 40.184 39.000 0.131 0.000 1.304 133 F HN 0.605 nan 8.300 nan 0.000 0.445 134 Y N 1.930 122.377 120.300 0.245 0.000 2.404 134 Y HA 0.489 5.039 4.550 -0.001 0.000 0.344 134 Y C 0.873 176.927 175.900 0.258 0.000 0.970 134 Y CA 0.250 58.436 58.100 0.143 0.000 1.180 134 Y CB 1.625 40.142 38.460 0.095 0.000 1.138 134 Y HN 0.938 nan 8.280 nan 0.000 0.510 135 S N 2.990 118.575 115.700 -0.193 0.000 2.289 135 S HA 0.062 4.531 4.470 -0.001 0.000 0.193 135 S C -0.160 174.217 174.600 -0.372 0.000 1.002 135 S CA 0.883 59.039 58.200 -0.073 0.000 0.951 135 S CB -0.043 63.205 63.200 0.080 0.000 0.920 135 S HN 0.847 nan 8.310 nan 0.000 0.502 136 D N -1.021 119.114 120.400 -0.441 0.000 2.474 136 D HA 0.379 5.019 4.640 -0.001 0.000 0.234 136 D C 0.150 176.335 176.300 -0.192 0.000 1.323 136 D CA 0.751 54.562 54.000 -0.314 0.000 0.915 136 D CB 0.557 41.303 40.800 -0.091 0.000 1.487 136 D HN 0.710 nan 8.370 nan 0.000 0.524 137 G N 3.271 111.937 108.800 -0.224 0.000 2.279 137 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.223 137 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.223 137 G C -0.072 174.842 174.900 0.024 0.000 1.015 137 G CA 0.240 45.369 45.100 0.049 0.000 0.621 137 G HN 0.477 nan 8.290 nan 0.000 0.506 138 E N 0.623 120.777 120.200 -0.077 0.000 2.275 138 E HA 0.577 4.926 4.350 -0.001 0.000 0.270 138 E C -0.019 176.530 176.600 -0.085 0.000 0.882 138 E CA -0.931 55.465 56.400 -0.007 0.000 0.758 138 E CB 2.261 32.006 29.700 0.076 0.000 1.195 138 E HN 0.733 nan 8.360 nan 0.000 0.419 139 I N -0.831 119.747 120.570 0.014 0.000 2.882 139 I HA 0.399 4.568 4.170 -0.001 0.000 0.286 139 I C -0.158 175.850 176.117 -0.181 0.000 1.139 139 I CA 0.214 61.501 61.300 -0.022 0.000 1.379 139 I CB 1.120 39.145 38.000 0.042 0.000 1.410 139 I HN 0.240 nan 8.210 nan 0.000 0.594 140 S N 4.525 120.004 115.700 -0.367 0.000 2.557 140 S HA 0.687 5.157 4.470 -0.001 0.000 0.291 140 S C -0.582 173.802 174.600 -0.360 0.000 1.116 140 S CA -0.485 57.406 58.200 -0.515 0.000 0.992 140 S CB 0.985 63.493 63.200 -1.154 0.000 1.028 140 S HN 0.508 nan 8.310 nan 0.000 0.484 141 I N 2.554 123.012 120.570 -0.186 0.000 2.389 141 I HA 0.399 4.568 4.170 -0.001 0.000 0.288 141 I C -0.703 175.393 176.117 -0.035 0.000 0.999 141 I CA -0.418 60.865 61.300 -0.029 0.000 1.129 141 I CB 1.336 39.347 38.000 0.017 0.000 1.288 141 I HN 0.488 nan 8.210 nan 0.000 0.444 142 C N 7.816 127.100 119.300 -0.028 0.000 2.329 142 C HA 0.792 5.251 4.460 -0.001 0.000 0.329 142 C C 0.222 175.257 174.990 0.075 0.000 1.275 142 C CA -0.572 58.453 59.018 0.011 0.000 1.726 142 C CB 0.408 28.179 27.740 0.051 0.000 2.291 142 C HN 0.820 nan 8.230 nan 0.000 0.514 143 M N 0.831 120.540 119.600 0.181 0.000 2.755 143 M HA 0.568 5.048 4.480 -0.001 0.000 0.273 143 M C -0.716 175.745 176.300 0.268 0.000 1.278 143 M CA -0.566 54.814 55.300 0.133 0.000 0.819 143 M CB 1.446 34.101 32.600 0.091 0.000 1.694 143 M HN 0.618 nan 8.290 nan 0.000 0.460 144 E N 1.902 122.179 120.200 0.128 0.000 2.465 144 E HA -0.047 4.302 4.350 -0.001 0.000 0.260 144 E C -0.998 175.738 176.600 0.227 0.000 0.980 144 E CA 0.029 56.566 56.400 0.229 0.000 0.927 144 E CB 0.490 30.238 29.700 0.081 0.000 0.934 144 E HN 0.659 nan 8.360 nan 0.000 0.459 145 H N 6.583 125.755 119.070 0.169 0.000 2.742 145 H HA 0.106 4.661 4.556 -0.001 0.000 0.302 145 H C -0.753 174.633 175.328 0.097 0.000 1.069 145 H CA -0.622 55.496 56.048 0.116 0.000 1.446 145 H CB 0.578 30.404 29.762 0.107 0.000 1.462 145 H HN 0.444 nan 8.280 nan 0.000 0.499 146 M N 5.790 125.195 119.600 -0.323 0.000 2.055 146 M HA 0.030 4.509 4.480 -0.001 0.000 0.346 146 M C 0.573 176.609 176.300 -0.439 0.000 1.074 146 M CA -0.636 54.486 55.300 -0.298 0.000 1.009 146 M CB 0.889 33.449 32.600 -0.066 0.000 1.423 146 M HN 0.722 nan 8.290 nan 0.000 0.410 147 D N 1.437 121.517 120.400 -0.532 0.000 2.351 147 D HA -0.104 4.535 4.640 -0.001 0.000 0.216 147 D C 1.465 177.726 176.300 -0.065 0.000 0.968 147 D CA 1.080 54.916 54.000 -0.273 0.000 0.899 147 D CB -0.220 40.523 40.800 -0.096 0.000 0.907 147 D HN 0.698 nan 8.370 nan 0.000 0.514 148 G N -0.638 108.131 108.800 -0.051 0.000 2.551 148 G HA2 0.357 4.317 3.960 -0.001 0.000 0.216 148 G HA3 0.357 4.317 3.960 -0.001 0.000 0.216 148 G C 0.975 175.886 174.900 0.019 0.000 1.137 148 G CA 0.328 45.425 45.100 -0.004 0.000 0.798 148 G HN 0.764 nan 8.290 nan 0.000 0.536 149 G N -0.447 108.365 108.800 0.020 0.000 2.725 149 G HA2 0.108 4.067 3.960 -0.001 0.000 0.220 149 G HA3 0.108 4.067 3.960 -0.001 0.000 0.220 149 G C 0.219 175.156 174.900 0.061 0.000 1.357 149 G CA 0.038 45.164 45.100 0.042 0.000 0.866 149 G HN 1.397 nan 8.290 nan 0.000 0.548 150 S N -0.995 114.741 115.700 0.060 0.000 2.632 150 S HA 0.597 5.067 4.470 -0.001 0.000 0.267 150 S C 1.646 176.296 174.600 0.085 0.000 1.276 150 S CA -0.112 58.129 58.200 0.068 0.000 0.998 150 S CB 1.539 64.770 63.200 0.050 0.000 0.953 150 S HN 0.979 nan 8.310 nan 0.000 0.547 151 L N 0.935 122.216 121.223 0.096 0.000 2.376 151 L HA -0.061 4.279 4.340 -0.001 0.000 0.219 151 L C 2.389 179.325 176.870 0.110 0.000 1.133 151 L CA 1.170 56.085 54.840 0.125 0.000 0.816 151 L CB -0.582 41.554 42.059 0.128 0.000 0.933 151 L HN 0.886 nan 8.230 nan 0.000 0.449 152 D N -0.457 119.991 120.400 0.080 0.000 2.178 152 D HA -0.239 4.401 4.640 -0.001 0.000 0.202 152 D C 1.718 178.062 176.300 0.074 0.000 0.974 152 D CA 1.015 55.064 54.000 0.081 0.000 0.841 152 D CB -0.114 40.727 40.800 0.068 0.000 0.953 152 D HN 0.428 nan 8.370 nan 0.000 0.478 153 Q N 0.482 120.320 119.800 0.062 0.000 2.079 153 Q HA -0.082 4.258 4.340 -0.001 0.000 0.200 153 Q C 2.687 178.714 176.000 0.046 0.000 0.974 153 Q CA 1.722 57.553 55.803 0.047 0.000 0.840 153 Q CB -0.082 28.677 28.738 0.037 0.000 0.898 153 Q HN 0.413 nan 8.270 nan 0.000 0.430 154 V N -1.256 118.697 119.914 0.065 0.000 2.809 154 V HA -0.109 4.011 4.120 -0.001 0.000 0.256 154 V C 1.940 178.090 176.094 0.093 0.000 1.080 154 V CA 0.940 63.273 62.300 0.056 0.000 1.102 154 V CB -0.402 31.476 31.823 0.090 0.000 0.705 154 V HN 0.218 nan 8.190 nan 0.000 0.475 155 L N 0.533 121.831 121.223 0.124 0.000 2.156 155 L HA 0.045 4.385 4.340 -0.001 0.000 0.208 155 L C 2.469 179.396 176.870 0.096 0.000 1.095 155 L CA 1.833 56.757 54.840 0.139 0.000 0.770 155 L CB -0.711 41.434 42.059 0.143 0.000 0.914 155 L HN 0.255 nan 8.230 nan 0.000 0.439 156 K N -0.492 119.948 120.400 0.067 0.000 2.025 156 K HA -0.138 4.182 4.320 -0.001 0.000 0.207 156 K C 2.049 178.664 176.600 0.024 0.000 1.049 156 K CA 1.603 57.916 56.287 0.044 0.000 0.933 156 K CB -0.099 32.422 32.500 0.034 0.000 0.714 156 K HN 0.287 nan 8.250 nan 0.000 0.438 157 K N 0.072 120.476 120.400 0.007 0.000 2.155 157 K HA -0.026 4.293 4.320 -0.001 0.000 0.203 157 K C 1.950 178.531 176.600 -0.031 0.000 1.052 157 K CA 1.085 57.357 56.287 -0.025 0.000 0.948 157 K CB 0.095 32.561 32.500 -0.057 0.000 0.728 157 K HN 0.095 nan 8.250 nan 0.000 0.448 158 A N 0.418 123.236 122.820 -0.003 0.000 2.147 158 A HA 0.249 4.569 4.320 -0.001 0.000 0.211 158 A C 1.586 179.219 177.584 0.081 0.000 1.160 158 A CA 1.064 53.116 52.037 0.026 0.000 0.781 158 A CB -0.234 18.825 19.000 0.099 0.000 0.842 158 A HN 0.387 nan 8.150 nan 0.000 0.475 159 G N -0.297 108.547 108.800 0.072 0.000 5.452 159 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.310 159 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.310 159 G C 0.525 175.492 174.900 0.112 0.000 1.392 159 G CA 0.584 45.725 45.100 0.069 0.000 0.942 159 G HN 0.695 nan 8.290 nan 0.000 0.776 160 R N -0.194 120.398 120.500 0.155 0.000 2.873 160 R HA 0.760 5.100 4.340 -0.001 0.000 0.264 160 R C -0.484 175.994 176.300 0.296 0.000 1.026 160 R CA -0.850 55.383 56.100 0.222 0.000 1.002 160 R CB 1.599 32.048 30.300 0.248 0.000 1.174 160 R HN 0.325 nan 8.270 nan 0.000 0.488 161 I N 2.690 123.440 120.570 0.300 0.000 2.354 161 I HA 0.311 4.480 4.170 -0.001 0.000 0.292 161 I C -2.094 174.125 176.117 0.170 0.000 0.989 161 I CA -2.510 58.960 61.300 0.284 0.000 1.188 161 I CB 1.895 40.036 38.000 0.235 0.000 1.342 161 I HN 0.231 nan 8.210 nan 0.000 0.457 162 P HA -0.058 nan 4.420 nan 0.000 0.266 162 P C 0.633 177.927 177.300 -0.010 0.000 1.193 162 P CA 0.091 63.197 63.100 0.010 0.000 0.770 162 P CB 0.659 32.267 31.700 -0.152 0.000 0.836 163 E N 1.721 121.967 120.200 0.076 0.000 2.118 163 E HA -0.275 4.074 4.350 -0.001 0.000 0.195 163 E C 1.343 177.829 176.600 -0.190 0.000 0.992 163 E CA 1.198 57.575 56.400 -0.037 0.000 0.804 163 E CB 0.001 29.781 29.700 0.133 0.000 0.741 163 E HN 0.403 nan 8.360 nan 0.000 0.458 164 Q N -0.045 119.660 119.800 -0.159 0.000 2.119 164 Q HA -0.143 4.197 4.340 -0.001 0.000 0.201 164 Q C 2.309 178.161 176.000 -0.247 0.000 0.972 164 Q CA 0.828 56.507 55.803 -0.207 0.000 0.847 164 Q CB -0.004 28.636 28.738 -0.163 0.000 0.903 164 Q HN 0.442 nan 8.270 nan 0.000 0.433 165 I N 0.917 121.317 120.570 -0.282 0.000 2.252 165 I HA -0.198 3.971 4.170 -0.001 0.000 0.245 165 I C 2.311 178.303 176.117 -0.208 0.000 1.102 165 I CA 1.047 62.172 61.300 -0.292 0.000 1.385 165 I CB -0.873 36.757 38.000 -0.616 0.000 1.064 165 I HN 0.186 nan 8.210 nan 0.000 0.414 166 L N 0.420 121.536 121.223 -0.178 0.000 2.362 166 L HA -0.064 4.276 4.340 -0.001 0.000 0.219 166 L C 2.551 179.358 176.870 -0.106 0.000 1.134 166 L CA 0.848 55.623 54.840 -0.108 0.000 0.807 166 L CB -0.903 41.107 42.059 -0.081 0.000 0.927 166 L HN 0.260 nan 8.230 nan 0.000 0.447 167 G N 0.184 108.855 108.800 -0.214 0.000 2.404 167 G HA2 -0.273 3.687 3.960 -0.001 0.000 0.215 167 G HA3 -0.273 3.687 3.960 -0.001 0.000 0.215 167 G C 1.677 176.382 174.900 -0.324 0.000 1.174 167 G CA 0.544 45.401 45.100 -0.405 0.000 0.780 167 G HN 0.252 nan 8.290 nan 0.000 0.537 168 K N -0.124 120.102 120.400 -0.289 0.000 2.148 168 K HA 0.033 4.352 4.320 -0.001 0.000 0.204 168 K C 2.518 178.959 176.600 -0.266 0.000 1.050 168 K CA 0.719 56.837 56.287 -0.281 0.000 0.942 168 K CB -0.099 32.210 32.500 -0.318 0.000 0.724 168 K HN 0.190 nan 8.250 nan 0.000 0.446 169 V N 0.446 120.222 119.914 -0.230 0.000 2.358 169 V HA -0.207 3.912 4.120 -0.001 0.000 0.246 169 V C 2.021 178.069 176.094 -0.077 0.000 1.047 169 V CA 1.970 64.179 62.300 -0.153 0.000 1.035 169 V CB -0.226 31.554 31.823 -0.072 0.000 0.658 169 V HN 0.313 nan 8.190 nan 0.000 0.452 170 S N -0.037 115.643 115.700 -0.034 0.000 2.382 170 S HA -0.118 4.351 4.470 -0.001 0.000 0.228 170 S C 1.874 176.455 174.600 -0.032 0.000 1.027 170 S CA 1.531 59.758 58.200 0.044 0.000 0.991 170 S CB -0.342 62.932 63.200 0.123 0.000 0.823 170 S HN 0.500 nan 8.310 nan 0.000 0.469 171 I N 1.650 122.144 120.570 -0.127 0.000 2.226 171 I HA -0.202 3.967 4.170 -0.001 0.000 0.245 171 I C 2.639 178.593 176.117 -0.272 0.000 1.100 171 I CA 1.111 62.303 61.300 -0.179 0.000 1.374 171 I CB -0.403 37.482 38.000 -0.192 0.000 1.057 171 I HN 0.271 nan 8.210 nan 0.000 0.413 172 A N 0.075 122.765 122.820 -0.217 0.000 1.930 172 A HA -0.126 4.194 4.320 -0.001 0.000 0.217 172 A C 2.392 179.869 177.584 -0.179 0.000 1.175 172 A CA 1.614 53.523 52.037 -0.214 0.000 0.627 172 A CB -0.793 18.208 19.000 0.002 0.000 0.815 172 A HN 0.247 nan 8.150 nan 0.000 0.443 173 V N -0.047 119.811 119.914 -0.094 0.000 2.379 173 V HA -0.192 3.928 4.120 -0.001 0.000 0.245 173 V C 2.373 178.436 176.094 -0.052 0.000 1.044 173 V CA 1.746 64.020 62.300 -0.043 0.000 1.036 173 V CB -0.607 31.208 31.823 -0.014 0.000 0.664 173 V HN 0.554 nan 8.190 nan 0.000 0.453 174 I N -0.309 120.225 120.570 -0.061 0.000 2.226 174 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 174 I C 2.471 178.531 176.117 -0.095 0.000 1.100 174 I CA 1.596 62.872 61.300 -0.040 0.000 1.374 174 I CB -0.323 37.679 38.000 0.002 0.000 1.057 174 I HN 0.238 nan 8.210 nan 0.000 0.413 175 K N 0.466 120.717 120.400 -0.249 0.000 2.228 175 K HA -0.021 4.298 4.320 -0.001 0.000 0.202 175 K C 2.102 178.628 176.600 -0.123 0.000 1.051 175 K CA 1.064 57.159 56.287 -0.319 0.000 0.960 175 K CB -0.178 31.790 32.500 -0.887 0.000 0.743 175 K HN 0.414 nan 8.250 nan 0.000 0.458 176 G N 0.964 109.718 108.800 -0.077 0.000 2.396 176 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.214 176 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.214 176 G C 1.323 176.280 174.900 0.095 0.000 1.166 176 G CA 0.192 45.346 45.100 0.089 0.000 0.793 176 G HN 0.015 nan 8.290 nan 0.000 0.533 177 L N 1.191 122.445 121.223 0.052 0.000 2.141 177 L HA 0.021 4.360 4.340 -0.001 0.000 0.209 177 L C 3.034 179.929 176.870 0.042 0.000 1.094 177 L CA 1.654 56.525 54.840 0.050 0.000 0.763 177 L CB -1.007 41.077 42.059 0.040 0.000 0.908 177 L HN 0.134 nan 8.230 nan 0.000 0.437 178 T N -2.014 112.567 114.554 0.044 0.000 2.821 178 T HA -0.223 4.126 4.350 -0.001 0.000 0.267 178 T C 1.753 176.493 174.700 0.067 0.000 1.046 178 T CA 1.292 63.416 62.100 0.041 0.000 1.139 178 T CB -0.357 68.530 68.868 0.031 0.000 0.871 178 T HN 0.321 nan 8.240 nan 0.000 0.454 179 Y N 1.702 122.004 120.300 0.004 0.000 2.200 179 Y HA -0.021 4.528 4.550 -0.001 0.000 0.290 179 Y C 1.907 177.829 175.900 0.037 0.000 1.137 179 Y CA 1.087 59.205 58.100 0.030 0.000 1.163 179 Y CB -0.465 38.036 38.460 0.068 0.000 0.988 179 Y HN 0.113 nan 8.280 nan 0.000 0.518 180 L N -0.211 120.995 121.223 -0.028 0.000 2.093 180 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 180 L C 2.629 179.435 176.870 -0.106 0.000 1.085 180 L CA 1.620 56.386 54.840 -0.123 0.000 0.755 180 L CB -0.479 41.474 42.059 -0.175 0.000 0.904 180 L HN 0.117 nan 8.230 nan 0.000 0.435 181 R N 0.181 120.638 120.500 -0.072 0.000 2.062 181 R HA -0.129 4.210 4.340 -0.001 0.000 0.231 181 R C 2.242 178.487 176.300 -0.092 0.000 1.136 181 R CA 1.331 57.397 56.100 -0.057 0.000 0.948 181 R CB -0.114 30.171 30.300 -0.025 0.000 0.845 181 R HN 0.199 nan 8.270 nan 0.000 0.430 182 E N 0.681 120.812 120.200 -0.115 0.000 2.028 182 E HA -0.114 4.236 4.350 -0.001 0.000 0.190 182 E C 1.843 178.315 176.600 -0.213 0.000 0.984 182 E CA 1.220 57.544 56.400 -0.127 0.000 0.800 182 E CB -0.072 29.574 29.700 -0.090 0.000 0.758 182 E HN 0.380 nan 8.360 nan 0.000 0.448 183 K N -0.083 120.092 120.400 -0.374 0.000 2.167 183 K HA -0.015 4.304 4.320 -0.001 0.000 0.203 183 K C 1.564 177.723 176.600 -0.734 0.000 1.052 183 K CA 0.789 56.714 56.287 -0.604 0.000 0.956 183 K CB 0.121 32.051 32.500 -0.949 0.000 0.735 183 K HN 0.280 nan 8.250 nan 0.000 0.451 184 H N 0.138 119.041 119.070 -0.277 0.000 3.058 184 H HA 0.211 4.766 4.556 -0.001 0.000 0.266 184 H C -0.319 174.937 175.328 -0.120 0.000 1.135 184 H CA -0.082 55.858 56.048 -0.181 0.000 1.174 184 H CB 0.783 30.428 29.762 -0.195 0.000 1.581 184 H HN 0.031 nan 8.280 nan 0.000 0.553 185 K N 1.055 121.428 120.400 -0.044 0.000 3.148 185 K HA -0.178 4.142 4.320 -0.001 0.000 0.267 185 K C -0.234 176.360 176.600 -0.010 0.000 0.996 185 K CA 0.848 57.115 56.287 -0.032 0.000 0.737 185 K CB -2.085 30.395 32.500 -0.033 0.000 1.308 185 K HN 0.492 nan 8.250 nan 0.000 0.470 186 I N -3.449 117.116 120.570 -0.008 0.000 2.994 186 I HA 0.577 4.747 4.170 -0.001 0.000 0.306 186 I C -0.057 176.064 176.117 0.006 0.000 1.195 186 I CA -1.558 59.744 61.300 0.003 0.000 1.001 186 I CB 1.906 39.914 38.000 0.013 0.000 1.244 186 I HN 0.069 nan 8.210 nan 0.000 0.437 187 M N 0.862 120.485 119.600 0.038 0.000 2.654 187 M HA 0.519 4.998 4.480 -0.001 0.000 0.310 187 M C 0.205 176.583 176.300 0.130 0.000 1.211 187 M CA -0.284 55.065 55.300 0.082 0.000 0.947 187 M CB 1.659 34.318 32.600 0.099 0.000 1.647 187 M HN 0.794 nan 8.290 nan 0.000 0.481 188 H N 0.451 119.577 119.070 0.093 0.000 2.307 188 H HA 0.159 4.714 4.556 -0.001 0.000 0.303 188 H C 0.433 175.859 175.328 0.164 0.000 1.073 188 H CA 2.793 58.934 56.048 0.155 0.000 1.338 188 H CB 0.380 30.220 29.762 0.129 0.000 1.389 188 H HN 0.838 nan 8.280 nan 0.000 0.503 189 R N -1.368 119.330 120.500 0.331 0.000 3.840 189 R HA -0.182 4.158 4.340 -0.001 0.000 0.464 189 R C -0.713 175.737 176.300 0.250 0.000 0.986 189 R CA 1.066 57.318 56.100 0.254 0.000 1.305 189 R CB -1.726 28.692 30.300 0.198 0.000 1.950 189 R HN 0.424 nan 8.270 nan 0.000 0.526 190 D N 0.107 120.732 120.400 0.375 0.000 3.671 190 D HA 0.149 4.788 4.640 -0.001 0.000 0.291 190 D C -1.055 175.330 176.300 0.142 0.000 1.373 190 D CA -0.119 54.041 54.000 0.268 0.000 0.753 190 D CB 0.768 41.707 40.800 0.233 0.000 1.338 190 D HN -0.022 nan 8.370 nan 0.000 0.690 191 V N 2.890 122.765 119.914 -0.065 0.000 2.427 191 V HA 0.409 4.529 4.120 -0.001 0.000 0.268 191 V C 0.407 176.365 176.094 -0.225 0.000 1.046 191 V CA 0.317 62.445 62.300 -0.287 0.000 0.970 191 V CB 0.693 32.354 31.823 -0.269 0.000 1.001 191 V HN 0.314 nan 8.190 nan 0.000 0.476 192 K N 4.048 124.273 120.400 -0.292 0.000 2.607 192 K HA 0.506 4.826 4.320 -0.001 0.000 0.287 192 K C -2.889 173.527 176.600 -0.306 0.000 0.996 192 K CA -1.668 54.297 56.287 -0.536 0.000 0.876 192 K CB 1.359 33.300 32.500 -0.931 0.000 1.496 192 K HN 0.047 nan 8.250 nan 0.000 0.415 193 P HA -0.265 nan 4.420 nan 0.000 0.217 193 P C 1.300 178.579 177.300 -0.035 0.000 1.148 193 P CA 2.058 65.110 63.100 -0.081 0.000 0.828 193 P CB 0.064 31.759 31.700 -0.009 0.000 0.783 194 S N -1.852 113.815 115.700 -0.055 0.000 2.428 194 S HA -0.050 4.420 4.470 -0.001 0.000 0.230 194 S C 1.472 176.079 174.600 0.011 0.000 1.014 194 S CA 0.835 59.032 58.200 -0.005 0.000 0.957 194 S CB -0.963 62.237 63.200 0.000 0.000 0.784 194 S HN 0.060 nan 8.310 nan 0.000 0.499 195 N N 1.091 119.792 118.700 0.002 0.000 2.276 195 N HA 0.386 5.126 4.740 -0.001 0.000 0.212 195 N C -0.817 174.739 175.510 0.077 0.000 1.127 195 N CA 0.083 53.171 53.050 0.062 0.000 0.834 195 N CB 0.226 38.786 38.487 0.122 0.000 1.014 195 N HN 0.513 nan 8.380 nan 0.000 0.491 196 I N 1.385 121.983 120.570 0.047 0.000 2.382 196 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 196 I C -0.876 175.291 176.117 0.084 0.000 1.007 196 I CA -0.726 60.613 61.300 0.065 0.000 1.142 196 I CB 1.213 39.235 38.000 0.037 0.000 1.289 196 I HN -0.309 nan 8.210 nan 0.000 0.453 197 L N 7.543 128.823 121.223 0.096 0.000 2.344 197 L HA 0.681 5.020 4.340 -0.001 0.000 0.272 197 L C 0.042 176.982 176.870 0.116 0.000 1.035 197 L CA -0.707 54.189 54.840 0.094 0.000 0.807 197 L CB 1.764 43.869 42.059 0.077 0.000 1.237 197 L HN 0.375 nan 8.230 nan 0.000 0.442 198 V N -0.392 119.601 119.914 0.132 0.000 3.078 198 V HA 0.926 5.046 4.120 -0.001 0.000 0.311 198 V C -0.861 175.309 176.094 0.126 0.000 1.138 198 V CA -0.732 61.685 62.300 0.196 0.000 1.007 198 V CB 2.096 34.138 31.823 0.365 0.000 1.045 198 V HN 0.963 nan 8.190 nan 0.000 0.432 199 N N 0.215 119.001 118.700 0.143 0.000 3.157 199 N HA 0.453 5.193 4.740 -0.001 0.000 0.291 199 N C 0.578 176.132 175.510 0.074 0.000 1.515 199 N CA -0.135 52.951 53.050 0.060 0.000 0.807 199 N CB 1.136 39.631 38.487 0.014 0.000 1.672 199 N HN 0.765 nan 8.380 nan 0.000 0.592 200 S N -0.823 114.895 115.700 0.030 0.000 2.436 200 S HA 0.007 4.476 4.470 -0.001 0.000 0.228 200 S C 1.306 175.934 174.600 0.047 0.000 1.014 200 S CA 0.209 58.421 58.200 0.021 0.000 0.950 200 S CB -0.383 62.821 63.200 0.007 0.000 0.784 200 S HN 0.552 nan 8.310 nan 0.000 0.504 201 R N 1.184 121.719 120.500 0.058 0.000 2.285 201 R HA 0.096 4.435 4.340 -0.001 0.000 0.213 201 R C 1.626 177.992 176.300 0.110 0.000 1.068 201 R CA 0.622 56.762 56.100 0.066 0.000 1.004 201 R CB -0.523 29.806 30.300 0.048 0.000 0.873 201 R HN 0.661 nan 8.270 nan 0.000 0.467 202 G N 1.093 110.003 108.800 0.183 0.000 2.159 202 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.227 202 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.227 202 G C -0.289 174.792 174.900 0.303 0.000 0.986 202 G CA -0.258 45.060 45.100 0.363 0.000 0.651 202 G HN 0.377 nan 8.290 nan 0.000 0.523 203 E N -0.185 120.118 120.200 0.173 0.000 2.354 203 E HA 0.552 4.902 4.350 -0.001 0.000 0.269 203 E C 0.171 176.828 176.600 0.094 0.000 1.036 203 E CA -0.046 56.400 56.400 0.077 0.000 0.876 203 E CB 1.080 30.797 29.700 0.029 0.000 1.009 203 E HN 0.396 nan 8.360 nan 0.000 0.416 204 I N 3.203 123.791 120.570 0.030 0.000 2.439 204 I HA 0.282 4.452 4.170 -0.001 0.000 0.283 204 I C -0.278 175.896 176.117 0.094 0.000 1.023 204 I CA -0.531 60.791 61.300 0.036 0.000 1.100 204 I CB 0.987 38.927 38.000 -0.099 0.000 1.238 204 I HN 0.268 nan 8.210 nan 0.000 0.445 205 K N 6.276 126.736 120.400 0.100 0.000 2.395 205 K HA 0.767 5.086 4.320 -0.001 0.000 0.245 205 K C -1.239 175.450 176.600 0.149 0.000 1.017 205 K CA -0.954 55.407 56.287 0.124 0.000 0.852 205 K CB 2.861 35.417 32.500 0.092 0.000 1.311 205 K HN 0.374 nan 8.250 nan 0.000 0.452 206 L N 1.597 122.944 121.223 0.207 0.000 2.346 206 L HA 0.541 4.881 4.340 -0.001 0.000 0.276 206 L C -0.205 176.904 176.870 0.398 0.000 1.006 206 L CA -0.872 54.150 54.840 0.303 0.000 0.817 206 L CB 1.455 43.732 42.059 0.364 0.000 1.272 206 L HN 0.862 nan 8.230 nan 0.000 0.421 207 C N -1.109 118.398 119.300 0.346 0.000 3.028 207 C HA 0.651 5.111 4.460 -0.001 0.000 0.338 207 C C -0.480 174.548 174.990 0.064 0.000 1.366 207 C CA -0.713 58.401 59.018 0.160 0.000 1.610 207 C CB 1.793 29.566 27.740 0.055 0.000 2.063 207 C HN 0.930 nan 8.230 nan 0.000 0.463 208 D N 0.478 120.708 120.400 -0.283 0.000 2.718 208 D HA -0.123 4.517 4.640 -0.001 0.000 0.242 208 D C -0.507 175.601 176.300 -0.320 0.000 1.123 208 D CA 1.660 55.508 54.000 -0.254 0.000 0.690 208 D CB -1.510 39.272 40.800 -0.029 0.000 1.059 208 D HN 0.722 nan 8.370 nan 0.000 0.429 209 F N -1.646 118.066 119.950 -0.397 0.000 2.509 209 F HA 0.731 5.258 4.527 -0.001 0.000 0.334 209 F C 1.244 176.892 175.800 -0.253 0.000 1.060 209 F CA -1.431 56.224 58.000 -0.575 0.000 0.997 209 F CB 0.846 39.384 39.000 -0.771 0.000 1.271 209 F HN -0.115 nan 8.300 nan 0.000 0.488 210 G N 0.480 109.329 108.800 0.082 0.000 2.770 210 G HA2 0.439 4.399 3.960 -0.001 0.000 0.307 210 G HA3 0.439 4.399 3.960 -0.001 0.000 0.307 210 G C 0.430 175.374 174.900 0.074 0.000 0.863 210 G CA -0.101 45.028 45.100 0.047 0.000 1.595 210 G HN 0.832 nan 8.290 nan 0.000 0.496 211 V N 0.241 120.174 119.914 0.032 0.000 2.992 211 V HA 0.239 4.358 4.120 -0.001 0.000 0.250 211 V C 1.287 177.369 176.094 -0.021 0.000 1.090 211 V CA 0.789 63.100 62.300 0.018 0.000 1.101 211 V CB 0.139 31.946 31.823 -0.027 0.000 0.743 211 V HN 0.490 nan 8.190 nan 0.000 0.468 212 S N 0.954 116.631 115.700 -0.039 0.000 2.438 212 S HA 0.612 5.082 4.470 -0.001 0.000 0.316 212 S C 1.264 175.856 174.600 -0.015 0.000 1.084 212 S CA 0.082 58.263 58.200 -0.031 0.000 1.107 212 S CB 1.088 64.261 63.200 -0.046 0.000 0.981 212 S HN 0.522 nan 8.310 nan 0.000 0.466 213 G N 3.177 111.974 108.800 -0.006 0.000 2.432 213 G HA2 -0.196 3.764 3.960 -0.001 0.000 0.219 213 G HA3 -0.196 3.764 3.960 -0.001 0.000 0.219 213 G C 1.207 176.107 174.900 -0.000 0.000 1.135 213 G CA 0.804 45.905 45.100 0.002 0.000 0.767 213 G HN 0.658 nan 8.290 nan 0.000 0.550 214 Q N -0.140 119.656 119.800 -0.007 0.000 2.230 214 Q HA 0.176 4.515 4.340 -0.001 0.000 0.202 214 Q C 2.303 178.297 176.000 -0.011 0.000 0.963 214 Q CA 0.702 56.500 55.803 -0.009 0.000 0.866 214 Q CB -0.358 28.373 28.738 -0.013 0.000 0.931 214 Q HN 0.484 nan 8.270 nan 0.000 0.452 215 L N -0.603 120.611 121.223 -0.015 0.000 2.179 215 L HA -0.038 4.301 4.340 -0.001 0.000 0.208 215 L C 1.876 178.742 176.870 -0.008 0.000 1.096 215 L CA 0.614 55.443 54.840 -0.018 0.000 0.779 215 L CB -0.096 41.943 42.059 -0.032 0.000 0.922 215 L HN 0.298 nan 8.230 nan 0.000 0.443 216 I N -0.182 120.388 120.570 0.001 0.000 2.226 216 I HA -0.328 3.841 4.170 -0.001 0.000 0.245 216 I C 2.013 178.142 176.117 0.020 0.000 1.100 216 I CA 1.237 62.547 61.300 0.018 0.000 1.374 216 I CB -0.353 37.667 38.000 0.033 0.000 1.057 216 I HN 0.279 nan 8.210 nan 0.000 0.413 217 D N 0.445 120.853 120.400 0.014 0.000 2.117 217 D HA -0.120 4.520 4.640 -0.001 0.000 0.198 217 D C 2.309 178.614 176.300 0.007 0.000 0.982 217 D CA 1.375 55.383 54.000 0.012 0.000 0.828 217 D CB -0.171 40.633 40.800 0.007 0.000 0.967 217 D HN 0.201 nan 8.370 nan 0.000 0.464 218 S N -0.065 115.635 115.700 0.001 0.000 2.515 218 S HA 0.056 4.526 4.470 -0.001 0.000 0.231 218 S C 1.696 176.297 174.600 0.001 0.000 0.987 218 S CA 0.501 58.699 58.200 -0.003 0.000 0.936 218 S CB 0.109 63.301 63.200 -0.012 0.000 0.766 218 S HN 0.287 nan 8.310 nan 0.000 0.528 219 M N 0.390 119.994 119.600 0.006 0.000 2.346 219 M HA 0.328 4.808 4.480 -0.001 0.000 0.280 219 M C 0.599 176.908 176.300 0.015 0.000 1.075 219 M CA -0.194 55.112 55.300 0.010 0.000 0.989 219 M CB 0.290 32.895 32.600 0.007 0.000 1.447 219 M HN 0.180 nan 8.290 nan 0.000 0.511 225 G N 0.359 109.157 108.800 -0.003 0.000 2.692 225 G HA2 -0.024 3.936 3.960 -0.001 0.000 0.686 225 G HA3 -0.024 3.936 3.960 -0.001 0.000 0.686 225 G C 0.141 175.011 174.900 -0.050 0.000 1.243 225 G CA 0.449 45.538 45.100 -0.019 0.000 0.782 225 G HN 0.815 nan 8.290 nan 0.000 0.625 226 T N 0.178 114.686 114.554 -0.076 0.000 3.252 226 T HA 0.281 4.630 4.350 -0.001 0.000 0.250 226 T C 0.993 175.559 174.700 -0.224 0.000 1.123 226 T CA 1.119 63.152 62.100 -0.111 0.000 1.006 226 T CB -0.398 68.416 68.868 -0.091 0.000 0.992 226 T HN 0.541 nan 8.240 nan 0.000 0.547 227 R N 1.004 121.339 120.500 -0.276 0.000 2.473 227 R HA 0.427 4.767 4.340 -0.001 0.000 0.303 227 R C -1.159 174.906 176.300 -0.392 0.000 1.002 227 R CA -0.254 55.504 56.100 -0.569 0.000 0.884 227 R CB 1.698 31.605 30.300 -0.654 0.000 1.173 227 R HN 0.038 nan 8.270 nan 0.000 0.464 228 S N 2.259 117.779 115.700 -0.299 0.000 2.442 228 S HA 0.294 4.763 4.470 -0.001 0.000 0.297 228 S C -0.279 174.254 174.600 -0.111 0.000 1.131 228 S CA -0.437 57.703 58.200 -0.101 0.000 1.092 228 S CB 0.463 63.657 63.200 -0.010 0.000 0.998 228 S HN 0.589 nan 8.310 nan 0.000 0.478 229 Y N 2.925 123.346 120.300 0.201 0.000 2.555 229 Y HA 0.359 4.908 4.550 -0.001 0.000 0.259 229 Y C 0.803 176.862 175.900 0.265 0.000 1.179 229 Y CA -0.373 57.884 58.100 0.262 0.000 1.230 229 Y CB 0.084 38.655 38.460 0.185 0.000 1.146 229 Y HN 0.418 nan 8.280 nan 0.000 0.526 230 M N 1.010 120.750 119.600 0.233 0.000 2.233 230 M HA 0.140 4.620 4.480 -0.001 0.000 0.350 230 M C 0.765 176.979 176.300 -0.143 0.000 1.176 230 M CA -0.146 55.189 55.300 0.058 0.000 1.150 230 M CB 0.777 33.347 32.600 -0.049 0.000 1.530 230 M HN 0.239 nan 8.290 nan 0.000 0.459 231 S N 2.702 118.211 115.700 -0.318 0.000 2.584 231 S HA 0.188 4.658 4.470 -0.001 0.000 0.270 231 S C -2.062 172.110 174.600 -0.713 0.000 1.346 231 S CA -1.129 56.553 58.200 -0.863 0.000 1.018 231 S CB 0.285 63.231 63.200 -0.424 0.000 0.899 231 S HN 0.447 nan 8.310 nan 0.000 0.542 232 P HA -0.194 nan 4.420 nan 0.000 0.216 232 P C 1.665 178.782 177.300 -0.305 0.000 1.153 232 P CA 1.583 64.369 63.100 -0.522 0.000 0.858 232 P CB -0.082 31.306 31.700 -0.521 0.000 0.789 233 E N 0.081 120.130 120.200 -0.251 0.000 2.152 233 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 233 E C 2.135 178.674 176.600 -0.102 0.000 0.983 233 E CA 0.957 57.294 56.400 -0.104 0.000 0.818 233 E CB -0.727 28.967 29.700 -0.010 0.000 0.758 233 E HN 0.200 nan 8.360 nan 0.000 0.467 234 R N 0.648 121.011 120.500 -0.228 0.000 2.090 234 R HA 0.051 4.390 4.340 -0.001 0.000 0.228 234 R C 2.642 178.752 176.300 -0.317 0.000 1.110 234 R CA 0.646 56.472 56.100 -0.457 0.000 0.973 234 R CB -0.120 29.775 30.300 -0.675 0.000 0.869 234 R HN 0.196 nan 8.270 nan 0.000 0.440 235 L N 0.253 121.332 121.223 -0.239 0.000 2.141 235 L HA -0.164 4.176 4.340 -0.001 0.000 0.209 235 L C 2.302 179.103 176.870 -0.115 0.000 1.094 235 L CA 1.396 56.137 54.840 -0.165 0.000 0.763 235 L CB -0.214 41.749 42.059 -0.160 0.000 0.908 235 L HN 0.280 nan 8.230 nan 0.000 0.437 236 Q N -0.893 118.842 119.800 -0.109 0.000 2.269 236 Q HA 0.151 4.491 4.340 -0.001 0.000 0.201 236 Q C 0.884 176.847 176.000 -0.061 0.000 0.946 236 Q CA 0.668 56.430 55.803 -0.069 0.000 0.877 236 Q CB 0.565 29.266 28.738 -0.061 0.000 0.963 236 Q HN 0.533 nan 8.270 nan 0.000 0.472 237 G N -0.727 108.034 108.800 -0.065 0.000 2.435 237 G HA2 0.048 4.007 3.960 -0.001 0.000 0.296 237 G HA3 0.048 4.007 3.960 -0.001 0.000 0.296 237 G C -0.063 174.842 174.900 0.009 0.000 1.240 237 G CA 0.052 45.108 45.100 -0.072 0.000 0.872 237 G HN -0.008 nan 8.290 nan 0.000 0.480 238 T N -2.236 112.294 114.554 -0.041 0.000 3.107 238 T HA 0.172 4.522 4.350 -0.001 0.000 0.249 238 T C 0.290 175.108 174.700 0.196 0.000 1.096 238 T CA 0.536 62.713 62.100 0.128 0.000 1.012 238 T CB -0.201 68.665 68.868 -0.002 0.000 0.977 238 T HN 0.345 nan 8.240 nan 0.000 0.527 239 H N 2.307 121.480 119.070 0.171 0.000 2.799 239 H HA 0.403 4.959 4.556 -0.001 0.000 0.225 239 H C -0.615 174.805 175.328 0.154 0.000 1.904 239 H CA -1.278 54.823 56.048 0.088 0.000 1.344 239 H CB -1.151 28.639 29.762 0.045 0.000 1.744 239 H HN 0.718 nan 8.280 nan 0.000 0.542 240 Y N -1.846 118.510 120.300 0.093 0.000 2.625 240 Y HA 0.653 5.203 4.550 -0.001 0.000 0.338 240 Y C -0.386 175.538 175.900 0.039 0.000 1.123 240 Y CA -0.995 57.131 58.100 0.043 0.000 1.046 240 Y CB 1.251 39.721 38.460 0.017 0.000 1.299 240 Y HN 0.139 nan 8.280 nan 0.000 0.464 241 S N -0.216 115.495 115.700 0.018 0.000 4.006 241 S HA 0.199 4.668 4.470 -0.001 0.000 0.292 241 S C 0.632 175.280 174.600 0.080 0.000 1.069 241 S CA 0.214 58.378 58.200 -0.059 0.000 1.237 241 S CB 0.194 63.348 63.200 -0.076 0.000 1.706 241 S HN 1.462 nan 8.310 nan 0.000 0.569 242 V N 1.834 121.777 119.914 0.048 0.000 2.759 242 V HA 0.043 4.163 4.120 -0.001 0.000 0.256 242 V C 1.951 178.095 176.094 0.084 0.000 1.080 242 V CA 1.810 64.151 62.300 0.068 0.000 1.101 242 V CB -0.936 30.909 31.823 0.038 0.000 0.698 242 V HN 0.632 nan 8.190 nan 0.000 0.477 243 Q N 0.663 120.510 119.800 0.079 0.000 2.224 243 Q HA -0.090 4.249 4.340 -0.001 0.000 0.203 243 Q C 2.528 178.599 176.000 0.120 0.000 0.970 243 Q CA 1.688 57.540 55.803 0.081 0.000 0.865 243 Q CB -0.477 28.299 28.738 0.065 0.000 0.922 243 Q HN 0.735 nan 8.270 nan 0.000 0.445 244 S N 1.089 116.879 115.700 0.149 0.000 2.400 244 S HA -0.157 4.312 4.470 -0.001 0.000 0.232 244 S C 1.224 175.934 174.600 0.185 0.000 1.025 244 S CA 1.243 59.542 58.200 0.165 0.000 0.993 244 S CB 0.005 63.327 63.200 0.203 0.000 0.808 244 S HN 0.292 nan 8.310 nan 0.000 0.478 245 D N 1.162 121.655 120.400 0.156 0.000 2.178 245 D HA -0.066 4.574 4.640 -0.001 0.000 0.201 245 D C 1.914 178.271 176.300 0.094 0.000 0.980 245 D CA 0.757 54.831 54.000 0.124 0.000 0.842 245 D CB -0.250 40.613 40.800 0.104 0.000 0.948 245 D HN 0.372 nan 8.370 nan 0.000 0.472 246 I N 0.535 121.159 120.570 0.089 0.000 2.179 246 I HA -0.226 3.944 4.170 -0.001 0.000 0.242 246 I C 2.424 178.568 176.117 0.045 0.000 1.088 246 I CA 0.765 62.085 61.300 0.033 0.000 1.357 246 I CB -1.255 36.752 38.000 0.011 0.000 1.051 246 I HN 0.284 nan 8.210 nan 0.000 0.409 247 W N 2.339 123.613 121.300 -0.044 0.000 2.335 247 W HA -0.237 4.423 4.660 0.000 0.000 0.311 247 W C 2.518 179.029 176.519 -0.013 0.000 1.213 247 W CA 1.975 59.295 57.345 -0.042 0.000 1.274 247 W CB -0.505 28.943 29.460 -0.020 0.000 1.148 247 W HN 0.106 nan 8.180 nan 0.000 0.498 248 S N 1.045 116.920 115.700 0.292 0.000 2.383 248 S HA -0.283 4.187 4.470 -0.001 0.000 0.229 248 S C 1.894 176.509 174.600 0.024 0.000 1.030 248 S CA 1.866 60.196 58.200 0.215 0.000 1.002 248 S CB -0.676 62.640 63.200 0.194 0.000 0.829 248 S HN 0.424 nan 8.310 nan 0.000 0.467 249 M N 1.460 121.042 119.600 -0.030 0.000 2.132 249 M HA -0.046 4.433 4.480 -0.001 0.000 0.263 249 M C 2.133 178.366 176.300 -0.112 0.000 1.065 249 M CA 1.708 56.970 55.300 -0.062 0.000 1.122 249 M CB -0.626 31.947 32.600 -0.045 0.000 1.365 249 M HN 0.388 nan 8.290 nan 0.000 0.411 250 G N 0.668 109.334 108.800 -0.223 0.000 2.418 250 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.217 250 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.217 250 G C 1.306 175.993 174.900 -0.354 0.000 1.158 250 G CA 0.853 45.747 45.100 -0.342 0.000 0.771 250 G HN 0.443 nan 8.290 nan 0.000 0.545 251 L N 1.044 122.030 121.223 -0.395 0.000 2.093 251 L HA 0.058 4.398 4.340 -0.001 0.000 0.208 251 L C 2.944 179.774 176.870 -0.067 0.000 1.085 251 L CA 1.893 56.548 54.840 -0.309 0.000 0.755 251 L CB -0.319 41.572 42.059 -0.280 0.000 0.904 251 L HN 0.162 nan 8.230 nan 0.000 0.435 252 S N -0.590 115.120 115.700 0.018 0.000 2.383 252 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 252 S C 1.891 176.508 174.600 0.028 0.000 1.026 252 S CA 1.406 59.640 58.200 0.057 0.000 0.981 252 S CB -0.366 62.813 63.200 -0.036 0.000 0.818 252 S HN 0.411 nan 8.310 nan 0.000 0.472 253 L N 0.925 122.141 121.223 -0.012 0.000 2.156 253 L HA -0.017 4.323 4.340 -0.001 0.000 0.208 253 L C 2.177 179.027 176.870 -0.033 0.000 1.095 253 L CA 0.629 55.491 54.840 0.036 0.000 0.770 253 L CB -0.445 41.667 42.059 0.090 0.000 0.914 253 L HN 0.193 nan 8.230 nan 0.000 0.439 254 V N -0.304 119.516 119.914 -0.156 0.000 2.548 254 V HA -0.234 3.885 4.120 -0.001 0.000 0.249 254 V C 2.404 178.441 176.094 -0.095 0.000 1.055 254 V CA 1.663 63.830 62.300 -0.222 0.000 1.065 254 V CB -0.291 31.353 31.823 -0.299 0.000 0.681 254 V HN 0.488 nan 8.190 nan 0.000 0.462 255 E N 0.078 120.259 120.200 -0.031 0.000 2.047 255 E HA -0.211 4.138 4.350 -0.001 0.000 0.191 255 E C 2.240 178.902 176.600 0.103 0.000 0.987 255 E CA 1.423 57.853 56.400 0.051 0.000 0.799 255 E CB -0.111 29.678 29.700 0.149 0.000 0.752 255 E HN 0.528 nan 8.360 nan 0.000 0.449 256 M N 0.004 119.672 119.600 0.112 0.000 2.319 256 M HA -0.024 4.456 4.480 -0.001 0.000 0.265 256 M C 2.311 178.725 176.300 0.189 0.000 1.068 256 M CA 1.092 56.483 55.300 0.151 0.000 1.118 256 M CB 0.101 32.788 32.600 0.146 0.000 1.395 256 M HN 0.197 nan 8.290 nan 0.000 0.435 257 A N -0.312 122.609 122.820 0.169 0.000 1.897 257 A HA -0.039 4.281 4.320 -0.001 0.000 0.215 257 A C 2.104 179.945 177.584 0.429 0.000 1.181 257 A CA 1.235 53.426 52.037 0.257 0.000 0.620 257 A CB -0.553 18.425 19.000 -0.037 0.000 0.821 257 A HN 0.287 nan 8.150 nan 0.000 0.443 258 V N -1.487 118.603 119.914 0.292 0.000 3.052 258 V HA 0.275 4.394 4.120 -0.001 0.000 0.254 258 V C 1.978 178.211 176.094 0.232 0.000 1.100 258 V CA 1.308 63.835 62.300 0.379 0.000 1.112 258 V CB -0.238 31.722 31.823 0.229 0.000 0.738 258 V HN 1.021 nan 8.190 nan 0.000 0.469 259 G N 1.371 110.276 108.800 0.174 0.000 2.232 259 G HA2 -0.231 3.729 3.960 -0.001 0.000 0.226 259 G HA3 -0.231 3.729 3.960 -0.001 0.000 0.226 259 G C 0.314 175.272 174.900 0.097 0.000 0.996 259 G CA 0.212 45.383 45.100 0.118 0.000 0.626 259 G HN 0.776 nan 8.290 nan 0.000 0.509 260 R N -1.687 118.871 120.500 0.097 0.000 2.781 260 R HA 0.678 5.018 4.340 -0.001 0.000 0.269 260 R C -0.286 176.082 176.300 0.113 0.000 1.025 260 R CA -1.106 55.056 56.100 0.104 0.000 0.914 260 R CB 0.437 30.783 30.300 0.076 0.000 1.236 260 R HN 0.504 nan 8.270 nan 0.000 0.465 261 Y N 2.581 122.890 120.300 0.015 0.000 2.729 261 Y HA 0.170 4.720 4.550 -0.001 0.000 0.331 261 Y C -1.757 174.115 175.900 -0.047 0.000 1.208 261 Y CA -1.425 56.666 58.100 -0.015 0.000 1.521 261 Y CB 0.936 39.367 38.460 -0.048 0.000 1.233 261 Y HN 0.594 nan 8.280 nan 0.000 0.539 262 P HA 0.017 nan 4.420 nan 0.000 0.230 262 P C -0.640 176.414 177.300 -0.410 0.000 1.158 262 P CA 1.243 64.099 63.100 -0.407 0.000 0.769 262 P CB 0.199 31.662 31.700 -0.396 0.000 0.807 263 I N 1.602 121.830 120.570 -0.571 0.000 2.389 263 I HA 0.317 4.487 4.170 -0.001 0.000 0.288 263 I C -2.269 173.749 176.117 -0.166 0.000 0.999 263 I CA -2.820 58.266 61.300 -0.356 0.000 1.129 263 I CB 2.277 40.121 38.000 -0.260 0.000 1.288 263 I HN -0.220 nan 8.210 nan 0.000 0.444 264 P HA 0.327 nan 4.420 nan 0.000 0.276 264 P C -2.717 174.409 177.300 -0.290 0.000 1.252 264 P CA -1.804 60.973 63.100 -0.539 0.000 0.802 264 P CB 0.007 31.399 31.700 -0.514 0.000 1.035 265 P HA 0.210 nan 4.420 nan 0.000 0.275 265 P C -2.276 174.992 177.300 -0.052 0.000 1.228 265 P CA -1.454 61.587 63.100 -0.098 0.000 0.786 265 P CB -1.056 30.629 31.700 -0.026 0.000 0.927 266 P HA 0.096 nan 4.420 nan 0.000 0.271 266 P C -0.397 176.916 177.300 0.021 0.000 1.216 266 P CA 0.099 63.204 63.100 0.009 0.000 0.771 266 P CB 0.277 32.000 31.700 0.040 0.000 0.864 267 D N 1.238 121.650 120.400 0.020 0.000 2.384 267 D HA 0.214 4.854 4.640 -0.001 0.000 0.244 267 D C 1.465 177.786 176.300 0.035 0.000 1.251 267 D CA -0.566 53.450 54.000 0.026 0.000 0.961 267 D CB 0.022 40.835 40.800 0.022 0.000 1.116 267 D HN 0.283 nan 8.370 nan 0.000 0.484 268 A N 0.090 122.930 122.820 0.033 0.000 1.940 268 A HA -0.250 4.070 4.320 -0.001 0.000 0.219 268 A C 1.872 179.480 177.584 0.040 0.000 1.176 268 A CA 1.479 53.538 52.037 0.037 0.000 0.631 268 A CB -0.679 18.338 19.000 0.029 0.000 0.814 268 A HN 0.585 nan 8.150 nan 0.000 0.446 269 K N -0.861 119.558 120.400 0.031 0.000 2.228 269 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 269 K C 1.944 178.561 176.600 0.027 0.000 1.051 269 K CA 1.077 57.381 56.287 0.027 0.000 0.960 269 K CB -0.019 32.493 32.500 0.019 0.000 0.743 269 K HN 0.665 nan 8.250 nan 0.000 0.458 270 E N 1.130 121.348 120.200 0.030 0.000 2.152 270 E HA -0.081 4.269 4.350 -0.001 0.000 0.192 270 E C 1.730 178.355 176.600 0.041 0.000 0.983 270 E CA 0.409 56.824 56.400 0.025 0.000 0.818 270 E CB 0.141 29.854 29.700 0.021 0.000 0.758 270 E HN 0.205 nan 8.360 nan 0.000 0.467 271 L N 0.666 121.937 121.223 0.080 0.000 2.376 271 L HA -0.077 4.262 4.340 -0.001 0.000 0.219 271 L C 2.392 179.352 176.870 0.150 0.000 1.133 271 L CA 0.706 55.641 54.840 0.159 0.000 0.816 271 L CB -0.156 42.010 42.059 0.178 0.000 0.933 271 L HN 0.169 nan 8.230 nan 0.000 0.449 272 E N 0.548 120.796 120.200 0.081 0.000 2.107 272 E HA -0.160 4.190 4.350 -0.001 0.000 0.191 272 E C 2.308 178.923 176.600 0.025 0.000 0.982 272 E CA 0.676 57.113 56.400 0.061 0.000 0.809 272 E CB 0.126 29.850 29.700 0.040 0.000 0.756 272 E HN 0.479 nan 8.360 nan 0.000 0.459 273 L N 0.104 121.325 121.223 -0.004 0.000 2.056 273 L HA -0.191 4.148 4.340 -0.001 0.000 0.207 273 L C 2.622 179.429 176.870 -0.105 0.000 1.078 273 L CA 1.091 55.907 54.840 -0.040 0.000 0.749 273 L CB -0.270 41.766 42.059 -0.038 0.000 0.901 273 L HN 0.250 nan 8.230 nan 0.000 0.433 274 M N -1.408 118.078 119.600 -0.189 0.000 2.081 274 M HA -0.044 4.436 4.480 -0.001 0.000 0.261 274 M C 0.397 176.346 176.300 -0.585 0.000 1.075 274 M CA 1.640 56.648 55.300 -0.487 0.000 1.133 274 M CB -0.139 32.001 32.600 -0.766 0.000 1.330 274 M HN -0.054 nan 8.290 nan 0.000 0.414 307 P HA 0.410 nan 4.420 nan 0.000 0.271 307 P C -0.471 176.821 177.300 -0.013 0.000 1.218 307 P CA -0.179 62.911 63.100 -0.016 0.000 0.780 307 P CB 0.346 32.031 31.700 -0.024 0.000 0.901 308 M N 0.859 120.448 119.600 -0.018 0.000 2.198 308 M HA 0.360 4.840 4.480 -0.001 0.000 0.315 308 M C 0.671 176.972 176.300 0.000 0.000 1.134 308 M CA -0.453 54.843 55.300 -0.008 0.000 1.171 308 M CB 0.618 33.209 32.600 -0.015 0.000 1.413 308 M HN 0.508 nan 8.290 nan 0.000 0.467 309 A N 1.332 124.166 122.820 0.023 0.000 2.296 309 A HA 0.349 4.668 4.320 -0.001 0.000 0.264 309 A C 0.974 178.584 177.584 0.043 0.000 1.097 309 A CA -0.381 51.679 52.037 0.039 0.000 0.811 309 A CB 0.128 19.168 19.000 0.067 0.000 1.072 309 A HN 0.914 nan 8.150 nan 0.000 0.495 310 I N -1.083 119.523 120.570 0.059 0.000 2.163 310 I HA -0.187 3.982 4.170 -0.001 0.000 0.240 310 I C 2.065 178.237 176.117 0.091 0.000 1.081 310 I CA 1.725 63.059 61.300 0.056 0.000 1.353 310 I CB -0.319 37.715 38.000 0.057 0.000 1.054 310 I HN 0.812 nan 8.210 nan 0.000 0.407 311 F N 1.620 121.571 119.950 0.003 0.000 2.186 311 F HA -0.198 4.329 4.527 -0.001 0.000 0.299 311 F C 2.480 178.296 175.800 0.026 0.000 1.090 311 F CA 1.712 59.717 58.000 0.009 0.000 1.307 311 F CB -0.247 38.756 39.000 0.005 0.000 1.019 311 F HN 0.051 nan 8.300 nan 0.000 0.489 312 E N 0.061 120.283 120.200 0.037 0.000 2.118 312 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 312 E C 2.141 178.703 176.600 -0.063 0.000 0.992 312 E CA 1.513 57.898 56.400 -0.025 0.000 0.804 312 E CB -0.332 29.404 29.700 0.059 0.000 0.741 312 E HN 0.456 nan 8.360 nan 0.000 0.458 313 L N 0.400 121.597 121.223 -0.044 0.000 2.044 313 L HA -0.077 4.263 4.340 -0.001 0.000 0.205 313 L C 2.035 178.891 176.870 -0.023 0.000 1.075 313 L CA 1.495 56.328 54.840 -0.011 0.000 0.747 313 L CB -0.216 41.838 42.059 -0.009 0.000 0.903 313 L HN 0.202 nan 8.230 nan 0.000 0.435 314 L N -0.792 120.362 121.223 -0.114 0.000 2.313 314 L HA -0.107 4.233 4.340 -0.001 0.000 0.214 314 L C 1.970 178.702 176.870 -0.231 0.000 1.119 314 L CA 1.142 55.899 54.840 -0.138 0.000 0.809 314 L CB -0.563 41.420 42.059 -0.126 0.000 0.933 314 L HN 0.344 nan 8.230 nan 0.000 0.449 315 D N -0.679 119.478 120.400 -0.405 0.000 2.194 315 D HA -0.222 4.417 4.640 -0.001 0.000 0.204 315 D C 2.100 178.295 176.300 -0.174 0.000 0.964 315 D CA 0.797 54.544 54.000 -0.420 0.000 0.846 315 D CB 0.065 40.460 40.800 -0.676 0.000 0.962 315 D HN 0.238 nan 8.370 nan 0.000 0.490 316 Y N 0.333 120.530 120.300 -0.172 0.000 2.242 316 Y HA -0.047 4.503 4.550 -0.001 0.000 0.291 316 Y C 1.931 177.801 175.900 -0.050 0.000 1.137 316 Y CA 1.225 59.275 58.100 -0.084 0.000 1.181 316 Y CB 0.020 38.450 38.460 -0.050 0.000 0.989 316 Y HN 0.022 nan 8.280 nan 0.000 0.527 317 I N -0.756 119.893 120.570 0.131 0.000 2.226 317 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 317 I C 2.295 178.383 176.117 -0.049 0.000 1.100 317 I CA 1.580 62.941 61.300 0.101 0.000 1.374 317 I CB -0.408 37.623 38.000 0.053 0.000 1.057 317 I HN 0.245 nan 8.210 nan 0.000 0.413 318 V N -2.073 117.773 119.914 -0.115 0.000 2.725 318 V HA 0.077 4.197 4.120 -0.001 0.000 0.247 318 V C 1.730 177.749 176.094 -0.125 0.000 1.058 318 V CA 1.253 63.463 62.300 -0.149 0.000 1.080 318 V CB -0.461 31.276 31.823 -0.144 0.000 0.713 318 V HN 0.325 nan 8.190 nan 0.000 0.465 319 N N -0.366 118.250 118.700 -0.140 0.000 2.508 319 N HA 0.122 4.862 4.740 -0.001 0.000 0.186 319 N C 0.597 175.995 175.510 -0.187 0.000 1.034 319 N CA 0.311 53.276 53.050 -0.141 0.000 0.885 319 N CB 0.072 38.478 38.487 -0.134 0.000 1.135 319 N HN 0.479 nan 8.380 nan 0.000 0.435 320 E N 2.486 122.496 120.200 -0.317 0.000 2.390 320 E HA 0.200 4.549 4.350 -0.001 0.000 0.261 320 E C -2.126 174.311 176.600 -0.272 0.000 1.076 320 E CA -1.687 54.433 56.400 -0.468 0.000 0.905 320 E CB 0.094 29.059 29.700 -1.226 0.000 0.984 320 E HN 0.173 nan 8.360 nan 0.000 0.427 321 P HA 0.078 nan 4.420 nan 0.000 0.269 321 P C -2.308 175.006 177.300 0.023 0.000 1.209 321 P CA -0.884 62.182 63.100 -0.056 0.000 0.776 321 P CB -0.408 31.264 31.700 -0.045 0.000 0.876 322 P HA 0.199 nan 4.420 nan 0.000 0.272 322 P C -2.349 174.956 177.300 0.009 0.000 1.240 322 P CA -1.504 61.660 63.100 0.106 0.000 0.791 322 P CB -1.126 30.634 31.700 0.099 0.000 0.978 323 P HA 0.253 nan 4.420 nan 0.000 0.276 323 P C -0.364 176.830 177.300 -0.175 0.000 1.243 323 P CA 0.047 63.078 63.100 -0.114 0.000 0.768 323 P CB 0.696 32.283 31.700 -0.189 0.000 0.856 324 K N 1.803 122.123 120.400 -0.134 0.000 2.148 324 K HA 0.487 4.806 4.320 -0.001 0.000 0.239 324 K C -0.151 176.334 176.600 -0.192 0.000 1.018 324 K CA -0.969 55.219 56.287 -0.163 0.000 0.923 324 K CB 0.431 32.867 32.500 -0.106 0.000 1.117 324 K HN 0.251 nan 8.250 nan 0.000 0.477 325 L N 2.721 123.802 121.223 -0.237 0.000 2.307 325 L HA 0.346 4.686 4.340 -0.001 0.000 0.282 325 L C -2.267 174.541 176.870 -0.104 0.000 1.051 325 L CA -2.056 52.627 54.840 -0.262 0.000 0.804 325 L CB 0.792 42.552 42.059 -0.499 0.000 1.197 325 L HN 0.483 nan 8.230 nan 0.000 0.431 326 P HA 0.075 nan 4.420 nan 0.000 0.271 326 P C -0.485 176.834 177.300 0.032 0.000 1.226 326 P CA -0.123 62.990 63.100 0.022 0.000 0.765 326 P CB 0.943 32.663 31.700 0.033 0.000 0.835 327 S N 1.752 117.450 115.700 -0.003 0.000 2.600 327 S HA 0.491 4.960 4.470 -0.001 0.000 0.265 327 S C 1.386 175.960 174.600 -0.044 0.000 1.325 327 S CA 0.982 59.179 58.200 -0.004 0.000 1.002 327 S CB -0.166 63.030 63.200 -0.007 0.000 0.921 327 S HN 0.862 nan 8.310 nan 0.000 0.554 328 G N 1.612 110.387 108.800 -0.041 0.000 4.165 328 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.211 328 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.211 328 G C 0.986 175.804 174.900 -0.136 0.000 1.469 328 G CA 0.382 45.439 45.100 -0.072 0.000 0.964 328 G HN 1.175 nan 8.290 nan 0.000 0.613 329 V N 1.394 121.135 119.914 -0.289 0.000 3.041 329 V HA 0.467 4.586 4.120 -0.001 0.000 0.260 329 V C 0.650 176.372 176.094 -0.621 0.000 1.105 329 V CA 1.454 63.448 62.300 -0.509 0.000 1.125 329 V CB -0.393 30.905 31.823 -0.875 0.000 0.730 329 V HN 0.311 nan 8.190 nan 0.000 0.479 330 F N 0.248 120.133 119.950 -0.108 0.000 2.492 330 F HA 0.540 5.067 4.527 -0.001 0.000 0.327 330 F C 0.740 176.564 175.800 0.040 0.000 1.079 330 F CA -0.642 57.365 58.000 0.011 0.000 0.967 330 F CB 1.491 40.508 39.000 0.028 0.000 1.169 330 F HN -0.041 nan 8.300 nan 0.000 0.472 331 S N 1.992 117.884 115.700 0.320 0.000 2.593 331 S HA 0.262 4.732 4.470 -0.001 0.000 0.269 331 S C 0.931 175.649 174.600 0.197 0.000 1.334 331 S CA -0.595 57.733 58.200 0.213 0.000 1.015 331 S CB 0.562 63.894 63.200 0.219 0.000 0.912 331 S HN 0.676 nan 8.310 nan 0.000 0.541 332 L N 0.752 122.058 121.223 0.138 0.000 2.201 332 L HA -0.048 4.291 4.340 -0.001 0.000 0.212 332 L C 2.617 179.575 176.870 0.148 0.000 1.105 332 L CA 1.250 56.155 54.840 0.108 0.000 0.775 332 L CB -0.630 41.475 42.059 0.078 0.000 0.913 332 L HN 0.700 nan 8.230 nan 0.000 0.440 333 E N -0.297 120.031 120.200 0.214 0.000 2.072 333 E HA -0.211 4.139 4.350 -0.001 0.000 0.191 333 E C 1.878 178.682 176.600 0.340 0.000 0.985 333 E CA 1.136 57.724 56.400 0.313 0.000 0.801 333 E CB -0.203 29.704 29.700 0.344 0.000 0.750 333 E HN 0.280 nan 8.360 nan 0.000 0.452 334 F N 1.603 121.580 119.950 0.046 0.000 2.234 334 F HA -0.083 4.444 4.527 -0.001 0.000 0.299 334 F C 1.847 177.487 175.800 -0.267 0.000 1.087 334 F CA 1.325 59.084 58.000 -0.401 0.000 1.340 334 F CB -0.222 38.588 39.000 -0.317 0.000 1.031 334 F HN -0.007 nan 8.300 nan 0.000 0.500 335 Q N -0.629 119.088 119.800 -0.138 0.000 2.119 335 Q HA -0.224 4.115 4.340 -0.001 0.000 0.201 335 Q C 1.713 177.606 176.000 -0.179 0.000 0.972 335 Q CA 1.858 57.519 55.803 -0.237 0.000 0.847 335 Q CB -0.307 28.374 28.738 -0.094 0.000 0.903 335 Q HN 0.420 nan 8.270 nan 0.000 0.433 336 D N -0.489 119.893 120.400 -0.030 0.000 2.234 336 D HA -0.123 4.516 4.640 -0.001 0.000 0.205 336 D C 1.351 177.618 176.300 -0.054 0.000 0.962 336 D CA 0.357 54.373 54.000 0.028 0.000 0.855 336 D CB 0.065 40.977 40.800 0.187 0.000 0.951 336 D HN 0.131 nan 8.370 nan 0.000 0.500 337 F N 0.645 120.397 119.950 -0.329 0.000 2.084 337 F HA -0.116 4.411 4.527 -0.000 0.000 0.296 337 F C 2.152 177.680 175.800 -0.454 0.000 1.111 337 F CA 1.686 59.329 58.000 -0.596 0.000 1.224 337 F CB -0.637 38.001 39.000 -0.602 0.000 0.991 337 F HN -0.001 nan 8.300 nan 0.000 0.471 338 V N -0.955 118.653 119.914 -0.510 0.000 2.667 338 V HA -0.163 3.957 4.120 -0.001 0.000 0.252 338 V C 1.990 177.809 176.094 -0.457 0.000 1.065 338 V CA 2.050 64.009 62.300 -0.568 0.000 1.083 338 V CB -1.161 30.299 31.823 -0.605 0.000 0.692 338 V HN 0.289 nan 8.190 nan 0.000 0.468 339 N N 1.192 119.682 118.700 -0.351 0.000 2.120 339 N HA -0.090 4.649 4.740 -0.001 0.000 0.188 339 N C 1.773 177.156 175.510 -0.211 0.000 1.024 339 N CA 1.591 54.496 53.050 -0.241 0.000 0.852 339 N CB -0.373 38.020 38.487 -0.158 0.000 1.003 339 N HN 0.504 nan 8.380 nan 0.000 0.424 340 K N -0.179 120.077 120.400 -0.241 0.000 2.217 340 K HA 0.064 4.384 4.320 -0.001 0.000 0.202 340 K C 1.813 178.271 176.600 -0.236 0.000 1.051 340 K CA 0.497 56.666 56.287 -0.196 0.000 0.952 340 K CB -0.302 32.089 32.500 -0.181 0.000 0.736 340 K HN 0.263 nan 8.250 nan 0.000 0.453 341 C N 0.495 119.569 119.300 -0.377 0.000 2.468 341 C HA 0.088 4.548 4.460 -0.001 0.000 0.277 341 C C 1.887 176.740 174.990 -0.229 0.000 1.400 341 C CA 0.208 59.021 59.018 -0.341 0.000 1.770 341 C CB -0.518 26.922 27.740 -0.501 0.000 1.905 341 C HN 0.298 nan 8.230 nan 0.000 0.519 342 L N 0.196 121.264 121.223 -0.258 0.000 3.017 342 L HA 0.361 4.700 4.340 -0.001 0.000 0.255 342 L C -0.184 176.727 176.870 0.069 0.000 1.247 342 L CA 0.053 54.725 54.840 -0.281 0.000 1.038 342 L CB -0.126 41.589 42.059 -0.572 0.000 1.380 342 L HN 0.215 nan 8.230 nan 0.000 0.548 343 I N 0.784 121.409 120.570 0.091 0.000 2.436 343 I HA -0.018 4.151 4.170 -0.001 0.000 0.289 343 I C 1.441 177.674 176.117 0.193 0.000 1.083 343 I CA 0.107 61.472 61.300 0.108 0.000 1.372 343 I CB 0.865 38.888 38.000 0.037 0.000 1.408 343 I HN 0.233 nan 8.210 nan 0.000 0.516 344 K N 3.755 124.264 120.400 0.182 0.000 2.107 344 K HA -0.214 4.106 4.320 -0.001 0.000 0.211 344 K C 1.043 177.642 176.600 -0.001 0.000 1.049 344 K CA 1.195 57.520 56.287 0.064 0.000 0.927 344 K CB -0.176 32.327 32.500 0.005 0.000 0.714 344 K HN 0.580 nan 8.250 nan 0.000 0.452 345 N N 1.101 119.811 118.700 0.017 0.000 2.420 345 N HA -0.005 4.735 4.740 -0.001 0.000 0.262 345 N C -1.946 173.576 175.510 0.020 0.000 1.144 345 N CA -1.223 51.830 53.050 0.005 0.000 0.952 345 N CB 1.319 39.808 38.487 0.004 0.000 1.081 345 N HN -0.054 nan 8.380 nan 0.000 0.480 346 P HA -0.053 nan 4.420 nan 0.000 0.221 346 P C 0.768 178.082 177.300 0.024 0.000 1.150 346 P CA 0.804 63.923 63.100 0.032 0.000 0.800 346 P CB 0.235 31.956 31.700 0.034 0.000 0.787 347 A N 0.329 123.156 122.820 0.012 0.000 1.968 347 A HA -0.130 4.190 4.320 -0.001 0.000 0.217 347 A C 2.304 179.892 177.584 0.006 0.000 1.169 347 A CA 1.124 53.164 52.037 0.005 0.000 0.638 347 A CB -1.126 17.871 19.000 -0.004 0.000 0.812 347 A HN 0.144 nan 8.150 nan 0.000 0.446 348 E N -0.300 119.905 120.200 0.008 0.000 2.216 348 E HA -0.075 4.275 4.350 -0.001 0.000 0.192 348 E C 1.167 177.773 176.600 0.010 0.000 0.988 348 E CA -0.171 56.234 56.400 0.008 0.000 0.834 348 E CB 0.024 29.728 29.700 0.007 0.000 0.772 348 E HN 0.563 nan 8.360 nan 0.000 0.479 349 R N 0.418 120.928 120.500 0.017 0.000 2.641 349 R HA 0.257 4.597 4.340 -0.001 0.000 0.269 349 R C -0.530 175.771 176.300 0.000 0.000 1.074 349 R CA 0.159 56.267 56.100 0.012 0.000 1.133 349 R CB 0.790 31.115 30.300 0.043 0.000 1.029 349 R HN -0.052 nan 8.270 nan 0.000 0.488 350 A N 2.969 125.775 122.820 -0.024 0.000 2.425 350 A HA 0.125 4.444 4.320 -0.001 0.000 0.242 350 A C -0.384 177.191 177.584 -0.015 0.000 1.077 350 A CA -0.182 51.843 52.037 -0.020 0.000 0.781 350 A CB 0.177 19.149 19.000 -0.045 0.000 1.020 350 A HN 0.930 nan 8.150 nan 0.000 0.494 351 D N 0.535 120.937 120.400 0.004 0.000 2.569 351 D HA 0.324 4.963 4.640 -0.001 0.000 0.266 351 D C 0.906 177.217 176.300 0.018 0.000 1.164 351 D CA -0.657 53.349 54.000 0.010 0.000 1.071 351 D CB 0.355 41.164 40.800 0.015 0.000 1.183 351 D HN 0.282 nan 8.370 nan 0.000 0.613 352 L N -0.466 120.770 121.223 0.022 0.000 2.131 352 L HA -0.131 4.209 4.340 -0.001 0.000 0.210 352 L C 2.641 179.535 176.870 0.040 0.000 1.092 352 L CA 1.173 56.032 54.840 0.031 0.000 0.759 352 L CB -0.481 41.592 42.059 0.024 0.000 0.903 352 L HN 0.465 nan 8.230 nan 0.000 0.435 353 K N 0.085 120.505 120.400 0.033 0.000 2.009 353 K HA -0.230 4.090 4.320 -0.001 0.000 0.210 353 K C 2.190 178.822 176.600 0.053 0.000 1.049 353 K CA 1.706 58.014 56.287 0.035 0.000 0.929 353 K CB -0.017 32.498 32.500 0.024 0.000 0.714 353 K HN 0.361 nan 8.250 nan 0.000 0.440 354 Q N 0.180 120.016 119.800 0.059 0.000 2.123 354 Q HA -0.086 4.254 4.340 -0.001 0.000 0.199 354 Q C 2.191 178.279 176.000 0.147 0.000 0.966 354 Q CA 1.096 56.950 55.803 0.084 0.000 0.845 354 Q CB 0.021 28.803 28.738 0.072 0.000 0.907 354 Q HN 0.319 nan 8.270 nan 0.000 0.439 355 L N -0.206 121.104 121.223 0.146 0.000 2.201 355 L HA -0.138 4.201 4.340 -0.001 0.000 0.212 355 L C 2.389 179.425 176.870 0.278 0.000 1.105 355 L CA 0.479 55.468 54.840 0.249 0.000 0.775 355 L CB -0.216 41.944 42.059 0.169 0.000 0.913 355 L HN 0.301 nan 8.230 nan 0.000 0.440 356 M N 0.093 119.787 119.600 0.157 0.000 2.213 356 M HA -0.106 4.374 4.480 -0.001 0.000 0.263 356 M C 1.594 177.952 176.300 0.096 0.000 1.062 356 M CA 1.476 56.837 55.300 0.101 0.000 1.105 356 M CB -0.003 32.628 32.600 0.052 0.000 1.385 356 M HN 0.151 nan 8.290 nan 0.000 0.417 357 V N -2.331 117.651 119.914 0.112 0.000 3.249 357 V HA 0.206 4.325 4.120 -0.001 0.000 0.338 357 V C 0.629 176.789 176.094 0.109 0.000 1.363 357 V CA -0.566 61.783 62.300 0.081 0.000 1.205 357 V CB -1.530 30.321 31.823 0.047 0.000 1.164 357 V HN 0.293 nan 8.190 nan 0.000 0.458 358 H N 0.767 119.904 119.070 0.112 0.000 2.615 358 H HA 0.491 5.047 4.556 -0.001 0.000 0.363 358 H C 1.464 176.858 175.328 0.110 0.000 1.148 358 H CA 0.617 56.760 56.048 0.158 0.000 1.401 358 H CB 2.250 32.209 29.762 0.329 0.000 1.461 358 H HN 0.324 nan 8.280 nan 0.000 0.588 359 A N 4.782 127.551 122.820 -0.085 0.000 1.978 359 A HA -0.219 4.101 4.320 -0.001 0.000 0.220 359 A C 2.199 179.884 177.584 0.168 0.000 1.170 359 A CA 1.304 53.361 52.037 0.032 0.000 0.636 359 A CB -0.816 18.166 19.000 -0.030 0.000 0.810 359 A HN 0.779 nan 8.150 nan 0.000 0.448 360 F N 0.360 120.450 119.950 0.234 0.000 2.146 360 F HA -0.118 4.408 4.527 -0.001 0.000 0.298 360 F C 1.882 177.580 175.800 -0.170 0.000 1.096 360 F CA 1.420 59.416 58.000 -0.006 0.000 1.275 360 F CB 0.062 38.982 39.000 -0.134 0.000 1.008 360 F HN 0.127 nan 8.300 nan 0.000 0.480 361 I N 0.602 121.066 120.570 -0.176 0.000 2.353 361 I HA -0.190 3.979 4.170 -0.001 0.000 0.248 361 I C 2.113 178.103 176.117 -0.213 0.000 1.119 361 I CA 1.259 62.395 61.300 -0.273 0.000 1.417 361 I CB -1.326 36.627 38.000 -0.077 0.000 1.078 361 I HN 0.165 nan 8.210 nan 0.000 0.421 362 K N 0.414 120.749 120.400 -0.110 0.000 2.057 362 K HA -0.156 4.164 4.320 -0.001 0.000 0.207 362 K C 2.298 178.819 176.600 -0.131 0.000 1.049 362 K CA 1.120 57.352 56.287 -0.092 0.000 0.931 362 K CB -0.167 32.306 32.500 -0.046 0.000 0.714 362 K HN 0.124 nan 8.250 nan 0.000 0.440 363 R N 0.515 120.918 120.500 -0.162 0.000 2.092 363 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 363 R C 1.929 178.075 176.300 -0.256 0.000 1.119 363 R CA 1.656 57.649 56.100 -0.179 0.000 0.970 363 R CB -0.033 30.170 30.300 -0.160 0.000 0.864 363 R HN 0.083 nan 8.270 nan 0.000 0.440 364 S N 0.776 116.234 115.700 -0.402 0.000 2.428 364 S HA -0.075 4.394 4.470 -0.001 0.000 0.230 364 S C 1.204 175.638 174.600 -0.276 0.000 1.014 364 S CA 0.828 58.766 58.200 -0.438 0.000 0.957 364 S CB -0.094 62.688 63.200 -0.697 0.000 0.784 364 S HN 0.366 nan 8.310 nan 0.000 0.499 365 D N 1.823 122.091 120.400 -0.220 0.000 2.117 365 D HA -0.012 4.628 4.640 -0.001 0.000 0.197 365 D C 2.082 178.316 176.300 -0.110 0.000 0.987 365 D CA 1.199 55.114 54.000 -0.143 0.000 0.829 365 D CB -0.159 40.575 40.800 -0.109 0.000 0.961 365 D HN 0.405 nan 8.370 nan 0.000 0.460 366 A N 0.714 123.468 122.820 -0.109 0.000 2.014 366 A HA -0.073 4.247 4.320 -0.001 0.000 0.218 366 A C 1.036 178.573 177.584 -0.079 0.000 1.163 366 A CA 0.449 52.437 52.037 -0.081 0.000 0.652 366 A CB -0.157 18.800 19.000 -0.072 0.000 0.808 366 A HN 0.160 nan 8.150 nan 0.000 0.449 367 E N 0.513 120.649 120.200 -0.106 0.000 2.392 367 E HA 0.152 4.502 4.350 -0.001 0.000 0.264 367 E C -0.632 175.926 176.600 -0.071 0.000 1.024 367 E CA -0.070 56.272 56.400 -0.096 0.000 0.903 367 E CB 0.436 30.057 29.700 -0.131 0.000 0.963 367 E HN 0.384 nan 8.360 nan 0.000 0.432 368 E N 1.997 122.167 120.200 -0.049 0.000 1.941 368 E HA 0.147 4.496 4.350 -0.001 0.000 0.275 368 E C -1.332 175.255 176.600 -0.023 0.000 1.113 368 E CA -0.192 56.191 56.400 -0.028 0.000 0.878 368 E CB 0.618 30.308 29.700 -0.017 0.000 1.070 368 E HN 0.086 nan 8.360 nan 0.000 0.399 369 V N 3.634 123.538 119.914 -0.016 0.000 2.443 369 V HA 0.090 4.209 4.120 -0.001 0.000 0.293 369 V C -0.417 175.712 176.094 0.059 0.000 1.021 369 V CA -0.950 61.351 62.300 0.002 0.000 0.848 369 V CB 1.741 33.544 31.823 -0.033 0.000 0.998 369 V HN 0.530 nan 8.190 nan 0.000 0.424 370 D N 3.199 123.645 120.400 0.076 0.000 2.470 370 D HA 0.116 4.755 4.640 -0.001 0.000 0.226 370 D C 0.732 177.136 176.300 0.173 0.000 1.196 370 D CA -0.147 53.918 54.000 0.109 0.000 0.979 370 D CB 0.249 41.098 40.800 0.082 0.000 1.059 370 D HN 0.460 nan 8.370 nan 0.000 0.515 371 F N 3.143 123.128 119.950 0.059 0.000 2.186 371 F HA -0.045 4.481 4.527 -0.001 0.000 0.299 371 F C 2.019 177.928 175.800 0.182 0.000 1.090 371 F CA 1.222 59.286 58.000 0.106 0.000 1.307 371 F CB 0.265 39.294 39.000 0.049 0.000 1.019 371 F HN 0.391 nan 8.300 nan 0.000 0.489 372 A N 0.252 123.139 122.820 0.113 0.000 1.933 372 A HA -0.036 4.283 4.320 -0.001 0.000 0.218 372 A C 2.408 179.972 177.584 -0.033 0.000 1.175 372 A CA 1.611 53.656 52.037 0.013 0.000 0.628 372 A CB -1.703 17.344 19.000 0.078 0.000 0.814 372 A HN 0.494 nan 8.150 nan 0.000 0.444 373 G N -1.887 106.927 108.800 0.024 0.000 2.394 373 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.215 373 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.215 373 G C 1.405 176.316 174.900 0.018 0.000 1.165 373 G CA 0.888 46.000 45.100 0.021 0.000 0.784 373 G HN 0.709 nan 8.290 nan 0.000 0.535 374 W N 0.734 121.948 121.300 -0.142 0.000 2.402 374 W HA 0.109 4.768 4.660 -0.001 0.000 0.286 374 W C 1.989 178.381 176.519 -0.211 0.000 1.221 374 W CA 0.678 57.936 57.345 -0.145 0.000 1.257 374 W CB -0.011 29.380 29.460 -0.115 0.000 1.120 374 W HN 0.076 nan 8.180 nan 0.000 0.551 375 L N 0.548 121.639 121.223 -0.220 0.000 2.027 375 L HA -0.175 4.164 4.340 -0.001 0.000 0.206 375 L C 1.860 178.510 176.870 -0.368 0.000 1.074 375 L CA 2.201 56.786 54.840 -0.424 0.000 0.745 375 L CB -1.380 40.413 42.059 -0.442 0.000 0.898 375 L HN 0.097 nan 8.230 nan 0.000 0.433 376 C N -0.656 118.502 119.300 -0.237 0.000 2.448 376 C HA -0.059 4.401 4.460 -0.001 0.000 0.280 376 C C 3.236 178.112 174.990 -0.190 0.000 1.398 376 C CA 0.969 59.885 59.018 -0.170 0.000 1.774 376 C CB -0.763 26.917 27.740 -0.100 0.000 1.888 376 C HN 0.663 nan 8.230 nan 0.000 0.519 377 S N 1.134 116.687 115.700 -0.245 0.000 2.387 377 S HA -0.136 4.333 4.470 -0.001 0.000 0.226 377 S C 2.025 176.451 174.600 -0.291 0.000 1.026 377 S CA 2.256 60.319 58.200 -0.229 0.000 0.972 377 S CB -0.338 62.737 63.200 -0.208 0.000 0.814 377 S HN 0.780 nan 8.310 nan 0.000 0.477 378 T N 0.457 114.730 114.554 -0.469 0.000 2.978 378 T HA 0.153 4.502 4.350 -0.001 0.000 0.262 378 T C 1.882 176.407 174.700 -0.291 0.000 1.063 378 T CA 0.865 62.693 62.100 -0.453 0.000 1.140 378 T CB -0.539 67.863 68.868 -0.777 0.000 0.886 378 T HN 0.659 nan 8.240 nan 0.000 0.470 379 I N -1.295 119.115 120.570 -0.267 0.000 3.462 379 I HA 0.522 4.692 4.170 -0.001 0.000 0.290 379 I C 1.039 177.087 176.117 -0.115 0.000 1.236 379 I CA 0.106 61.310 61.300 -0.161 0.000 1.418 379 I CB -0.433 37.485 38.000 -0.137 0.000 1.102 379 I HN 0.358 nan 8.210 nan 0.000 0.441 380 G N 2.496 111.222 108.800 -0.125 0.000 2.905 380 G HA2 -0.219 3.741 3.960 -0.001 0.000 0.245 380 G HA3 -0.219 3.741 3.960 -0.001 0.000 0.245 380 G C -0.540 174.324 174.900 -0.061 0.000 1.004 380 G CA 0.359 45.408 45.100 -0.086 0.000 1.089 380 G HN 0.521 nan 8.290 nan 0.000 0.456 381 L N 1.743 122.931 121.223 -0.059 0.000 2.865 381 L HA 0.453 4.793 4.340 -0.001 0.000 0.167 381 L C 1.104 177.959 176.870 -0.025 0.000 1.135 381 L CA 0.653 55.472 54.840 -0.035 0.000 0.895 381 L CB 0.194 42.231 42.059 -0.036 0.000 1.643 381 L HN 0.731 nan 8.230 nan 0.000 0.518 382 N N 0.000 118.681 118.700 -0.031 0.000 1.763 382 N HA 0.000 4.740 4.740 -0.001 0.000 0.220 382 N CA 0.000 53.038 53.050 -0.019 0.000 0.885 382 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 382 N HN 0.000 nan 8.380 nan 0.000 0.667