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 1vsv_1_B DATA FIRST_RESID 2 DATA SEQUENCE TATLGINGFG RIGRLVLRAC MERNDITVVA INDPFMDVEY MAYLLKYDSV DATA SEQUENCE HGNFNGTVEV SGKDLCINGK VVKVFQAKDP AEIPWGASGA QIVCESTGVF DATA SEQUENCE TTEEKASLHL KGGAKKVIIS APPKDNVPMY VMGVNNTEYD PSKFNVISNA DATA SEQUENCE SCTTNCLAPL AKIINDKFGI VEGLMTTVHS LTANQLTVDG PSKGGKDWRA DATA SEQUENCE GRCAGNNIIP ASTGAAKAVG KVIPALNGKL TGMAIRVPTP DVSVVDLTCK DATA SEQUENCE LAKPASIEEI YQAVKEASNG PMKGIMGYTS DDVVSTDFIG CKYSSIFDKN DATA SEQUENCE ACIALNDSFV KLISWYDNES GYSNRLVDLA VYVASRGL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.695 174.700 -0.009 0.000 1.109 2 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 2 T CB 0.000 68.867 68.868 -0.002 0.000 0.612 3 A N 2.656 125.466 122.820 -0.016 0.000 2.445 3 A HA 0.658 4.978 4.320 0.000 0.000 0.242 3 A C 0.767 178.341 177.584 -0.017 0.000 1.075 3 A CA -0.038 51.985 52.037 -0.022 0.000 0.777 3 A CB -0.026 18.953 19.000 -0.035 0.000 1.013 3 A HN 0.990 nan 8.150 nan 0.000 0.493 4 T N -0.118 114.425 114.554 -0.019 0.000 2.856 4 T HA 0.618 4.968 4.350 0.000 0.000 0.283 4 T C -0.656 174.021 174.700 -0.037 0.000 1.008 4 T CA -0.642 61.451 62.100 -0.011 0.000 0.997 4 T CB 1.197 70.072 68.868 0.011 0.000 0.992 4 T HN 0.710 nan 8.240 nan 0.000 0.454 5 L N 1.849 123.053 121.223 -0.032 0.000 2.362 5 L HA 0.854 5.194 4.340 0.000 0.000 0.271 5 L C 0.056 176.885 176.870 -0.068 0.000 1.002 5 L CA -0.177 54.617 54.840 -0.076 0.000 0.818 5 L CB 1.841 43.867 42.059 -0.056 0.000 1.298 5 L HN 1.069 nan 8.230 nan 0.000 0.420 6 G N 4.732 113.396 108.800 -0.226 0.000 2.452 6 G HA2 0.663 4.624 3.960 0.000 0.000 0.324 6 G HA3 0.663 4.624 3.960 0.000 0.000 0.324 6 G C -1.253 173.494 174.900 -0.256 0.000 1.214 6 G CA -0.479 44.464 45.100 -0.261 0.000 0.947 6 G HN 0.562 nan 8.290 nan 0.000 0.478 7 I N 1.619 122.251 120.570 0.103 0.000 2.418 7 I HA 0.221 4.391 4.170 0.000 0.000 0.287 7 I C -0.747 175.594 176.117 0.372 0.000 1.008 7 I CA -0.888 60.512 61.300 0.166 0.000 1.104 7 I CB 2.138 40.279 38.000 0.234 0.000 1.264 7 I HN 0.300 nan 8.210 nan 0.000 0.438 8 N N 4.674 123.561 118.700 0.311 0.000 2.437 8 N HA 0.606 5.346 4.740 0.000 0.000 0.259 8 N C -0.236 175.481 175.510 0.345 0.000 0.983 8 N CA 0.172 53.485 53.050 0.438 0.000 0.937 8 N CB 1.368 40.174 38.487 0.532 0.000 1.122 8 N HN 0.853 nan 8.380 nan 0.000 0.499 9 G N 2.982 111.988 108.800 0.343 0.000 3.055 9 G HA2 -0.201 3.760 3.960 0.000 0.000 0.654 9 G HA3 -0.201 3.760 3.960 0.000 0.000 0.654 9 G C -0.648 174.445 174.900 0.322 0.000 1.134 9 G CA -0.773 44.506 45.100 0.299 0.000 1.049 9 G HN 0.502 nan 8.290 nan 0.000 0.458 10 F N 3.555 123.581 119.950 0.127 0.000 2.871 10 F HA 0.505 5.032 4.527 0.000 0.000 0.317 10 F C 1.255 177.092 175.800 0.062 0.000 1.193 10 F CA -0.084 57.965 58.000 0.081 0.000 1.311 10 F CB -0.151 38.885 39.000 0.060 0.000 1.380 10 F HN 0.612 nan 8.300 nan 0.000 0.557 11 G N 0.747 109.559 108.800 0.020 0.000 2.509 11 G HA2 0.136 4.096 3.960 0.000 0.000 0.269 11 G HA3 0.136 4.096 3.960 0.000 0.000 0.269 11 G C 1.071 175.891 174.900 -0.134 0.000 1.416 11 G CA -0.448 44.630 45.100 -0.036 0.000 1.052 11 G HN 0.136 nan 8.290 nan 0.000 0.542 12 R N -0.836 119.622 120.500 -0.070 0.000 2.096 12 R HA -0.110 4.230 4.340 0.000 0.000 0.240 12 R C 2.373 178.639 176.300 -0.057 0.000 1.139 12 R CA 1.027 57.091 56.100 -0.061 0.000 0.952 12 R CB -0.822 29.471 30.300 -0.011 0.000 0.854 12 R HN 0.418 nan 8.270 nan 0.000 0.436 13 I N -0.282 120.279 120.570 -0.015 0.000 2.233 13 I HA -0.075 4.095 4.170 0.000 0.000 0.243 13 I C 2.465 178.580 176.117 -0.004 0.000 1.093 13 I CA 1.374 62.693 61.300 0.031 0.000 1.380 13 I CB -1.807 36.254 38.000 0.102 0.000 1.067 13 I HN 0.203 nan 8.210 nan 0.000 0.413 14 G N 1.155 109.944 108.800 -0.019 0.000 2.440 14 G HA2 -0.250 3.711 3.960 0.000 0.000 0.218 14 G HA3 -0.250 3.711 3.960 0.000 0.000 0.218 14 G C 1.882 176.693 174.900 -0.149 0.000 1.154 14 G CA 0.421 45.521 45.100 0.000 0.000 0.767 14 G HN 0.323 nan 8.290 nan 0.000 0.552 15 R N -0.264 119.966 120.500 -0.450 0.000 2.092 15 R HA 0.122 4.462 4.340 0.000 0.000 0.231 15 R C 2.594 178.763 176.300 -0.218 0.000 1.119 15 R CA 0.743 56.486 56.100 -0.595 0.000 0.970 15 R CB -0.434 29.426 30.300 -0.735 0.000 0.864 15 R HN 0.339 nan 8.270 nan 0.000 0.440 16 L N 0.361 121.495 121.223 -0.148 0.000 2.217 16 L HA -0.100 4.241 4.340 0.000 0.000 0.211 16 L C 2.317 179.153 176.870 -0.058 0.000 1.107 16 L CA 0.590 55.364 54.840 -0.110 0.000 0.783 16 L CB -0.280 41.700 42.059 -0.133 0.000 0.919 16 L HN 0.012 nan 8.230 nan 0.000 0.442 17 V N 0.296 120.191 119.914 -0.031 0.000 2.358 17 V HA -0.301 3.819 4.120 0.000 0.000 0.246 17 V C 2.348 178.455 176.094 0.022 0.000 1.047 17 V CA 1.753 64.050 62.300 -0.005 0.000 1.035 17 V CB -0.246 31.585 31.823 0.013 0.000 0.658 17 V HN 0.383 nan 8.190 nan 0.000 0.452 18 L N -0.278 120.978 121.223 0.056 0.000 2.046 18 L HA -0.167 4.173 4.340 0.000 0.000 0.208 18 L C 2.821 179.759 176.870 0.113 0.000 1.077 18 L CA 1.671 56.575 54.840 0.107 0.000 0.747 18 L CB -0.305 41.871 42.059 0.195 0.000 0.896 18 L HN 0.191 nan 8.230 nan 0.000 0.432 19 R N -0.254 120.308 120.500 0.103 0.000 2.096 19 R HA -0.152 4.188 4.340 0.000 0.000 0.235 19 R C 2.307 178.644 176.300 0.061 0.000 1.127 19 R CA 1.276 57.468 56.100 0.153 0.000 0.968 19 R CB -0.556 29.805 30.300 0.101 0.000 0.861 19 R HN 0.533 nan 8.270 nan 0.000 0.440 20 A N 0.658 123.485 122.820 0.011 0.000 1.902 20 A HA -0.180 4.141 4.320 0.000 0.000 0.217 20 A C 2.417 180.001 177.584 -0.001 0.000 1.181 20 A CA 1.445 53.473 52.037 -0.016 0.000 0.623 20 A CB -0.790 18.189 19.000 -0.035 0.000 0.818 20 A HN 0.442 nan 8.150 nan 0.000 0.443 21 C N -0.800 118.511 119.300 0.018 0.000 2.425 21 C HA -0.092 4.368 4.460 0.000 0.000 0.277 21 C C 2.798 177.808 174.990 0.033 0.000 1.280 21 C CA 1.157 60.188 59.018 0.021 0.000 1.744 21 C CB -1.041 26.717 27.740 0.030 0.000 1.989 21 C HN 0.566 nan 8.230 nan 0.000 0.491 22 M N 0.767 120.407 119.600 0.067 0.000 2.267 22 M HA -0.111 4.369 4.480 0.000 0.000 0.263 22 M C 1.787 178.096 176.300 0.015 0.000 1.063 22 M CA 1.477 56.822 55.300 0.076 0.000 1.090 22 M CB -1.193 31.507 32.600 0.168 0.000 1.392 22 M HN 0.549 nan 8.290 nan 0.000 0.422 23 E N -0.441 119.755 120.200 -0.007 0.000 2.478 23 E HA 0.051 4.401 4.350 0.000 0.000 0.194 23 E C 0.338 176.922 176.600 -0.026 0.000 1.045 23 E CA 0.070 56.450 56.400 -0.033 0.000 0.868 23 E CB 0.398 30.069 29.700 -0.048 0.000 0.885 23 E HN 0.479 nan 8.360 nan 0.000 0.505 24 R N 0.436 120.928 120.500 -0.015 0.000 2.720 24 R HA 0.285 4.625 4.340 0.000 0.000 0.272 24 R C 0.418 176.713 176.300 -0.008 0.000 0.991 24 R CA -0.442 55.649 56.100 -0.015 0.000 1.010 24 R CB 0.680 30.970 30.300 -0.016 0.000 1.141 24 R HN -0.123 nan 8.270 nan 0.000 0.494 25 N N 0.147 118.841 118.700 -0.009 0.000 2.184 25 N HA -0.056 4.684 4.740 0.000 0.000 0.206 25 N C -0.135 175.371 175.510 -0.005 0.000 1.151 25 N CA 0.245 53.291 53.050 -0.006 0.000 0.878 25 N CB 0.488 38.970 38.487 -0.007 0.000 1.014 25 N HN 0.578 nan 8.380 nan 0.000 0.512 26 D N -0.624 119.771 120.400 -0.008 0.000 2.349 26 D HA 0.170 4.810 4.640 0.000 0.000 0.214 26 D C 0.330 176.624 176.300 -0.010 0.000 1.063 26 D CA -0.003 53.992 54.000 -0.008 0.000 0.847 26 D CB 0.690 41.485 40.800 -0.009 0.000 0.933 26 D HN 0.309 nan 8.370 nan 0.000 0.513 27 I N -0.436 120.129 120.570 -0.008 0.000 2.787 27 I HA 0.359 4.529 4.170 0.000 0.000 0.294 27 I C -1.771 174.347 176.117 0.001 0.000 1.365 27 I CA -0.270 61.025 61.300 -0.009 0.000 1.029 27 I CB 2.238 40.228 38.000 -0.017 0.000 1.313 27 I HN -0.225 nan 8.210 nan 0.000 0.431 28 T N 5.537 120.094 114.554 0.004 0.000 2.916 28 T HA 0.429 4.779 4.350 0.000 0.000 0.298 28 T C -0.884 173.829 174.700 0.022 0.000 1.031 28 T CA -0.461 61.649 62.100 0.017 0.000 0.993 28 T CB 2.095 70.975 68.868 0.020 0.000 1.045 28 T HN 0.250 nan 8.240 nan 0.000 0.454 29 V N 3.401 123.336 119.914 0.035 0.000 2.461 29 V HA 0.187 4.307 4.120 0.000 0.000 0.275 29 V C 0.726 176.850 176.094 0.050 0.000 1.047 29 V CA 0.005 62.332 62.300 0.045 0.000 0.955 29 V CB 1.319 33.180 31.823 0.062 0.000 0.988 29 V HN 0.879 nan 8.190 nan 0.000 0.471 30 V N 3.726 123.683 119.914 0.071 0.000 3.604 30 V HA 0.545 4.665 4.120 0.000 0.000 0.277 30 V C 0.550 176.716 176.094 0.120 0.000 1.399 30 V CA 0.858 63.208 62.300 0.083 0.000 1.034 30 V CB 0.488 32.367 31.823 0.092 0.000 0.824 30 V HN 0.907 nan 8.190 nan 0.000 0.439 31 A N 0.184 123.115 122.820 0.186 0.000 2.604 31 A HA 0.848 5.169 4.320 0.000 0.000 0.295 31 A C -1.490 176.279 177.584 0.309 0.000 1.067 31 A CA -0.343 51.852 52.037 0.263 0.000 0.683 31 A CB 1.737 21.057 19.000 0.534 0.000 1.281 31 A HN 0.118 nan 8.150 nan 0.000 0.407 32 I N 1.035 121.702 120.570 0.162 0.000 2.686 32 I HA 0.425 4.595 4.170 0.000 0.000 0.295 32 I C -0.742 175.446 176.117 0.117 0.000 1.114 32 I CA -0.649 60.730 61.300 0.131 0.000 1.038 32 I CB 2.686 40.567 38.000 -0.198 0.000 1.238 32 I HN 0.717 nan 8.210 nan 0.000 0.420 33 N N 3.485 122.323 118.700 0.230 0.000 2.352 33 N HA 0.476 5.216 4.740 0.000 0.000 0.291 33 N C -1.895 173.718 175.510 0.171 0.000 1.040 33 N CA -0.333 52.817 53.050 0.167 0.000 0.864 33 N CB 1.718 40.286 38.487 0.135 0.000 1.440 33 N HN 0.525 nan 8.380 nan 0.000 0.483 34 D N 3.566 124.021 120.400 0.091 0.000 2.369 34 D HA 0.176 4.816 4.640 0.000 0.000 0.212 34 D C -2.390 173.899 176.300 -0.019 0.000 1.326 34 D CA -0.953 53.108 54.000 0.101 0.000 0.933 34 D CB 2.154 43.063 40.800 0.180 0.000 1.516 34 D HN 0.373 nan 8.370 nan 0.000 0.557 35 P HA 0.088 nan 4.420 nan 0.000 0.241 35 P C 0.508 177.515 177.300 -0.489 0.000 1.191 35 P CA 0.161 63.014 63.100 -0.412 0.000 0.771 35 P CB -0.017 31.311 31.700 -0.620 0.000 0.929 36 F N -0.232 119.784 119.950 0.110 0.000 2.850 36 F HA 0.487 5.014 4.527 0.000 0.000 0.306 36 F C 0.820 176.705 175.800 0.143 0.000 1.162 36 F CA -0.334 57.729 58.000 0.106 0.000 1.327 36 F CB 0.235 39.295 39.000 0.101 0.000 0.953 36 F HN -0.163 nan 8.300 nan 0.000 0.507 37 M N 0.875 120.620 119.600 0.241 0.000 2.265 37 M HA 0.261 4.741 4.480 0.000 0.000 0.262 37 M C -1.649 174.768 176.300 0.194 0.000 1.026 37 M CA -0.434 55.041 55.300 0.291 0.000 0.987 37 M CB 1.249 34.044 32.600 0.326 0.000 1.937 37 M HN -0.135 nan 8.290 nan 0.000 0.481 38 D N 3.139 123.660 120.400 0.202 0.000 2.399 38 D HA 0.073 4.713 4.640 0.000 0.000 0.241 38 D C 1.189 177.566 176.300 0.129 0.000 1.133 38 D CA 0.004 54.079 54.000 0.125 0.000 0.890 38 D CB 1.879 42.739 40.800 0.101 0.000 1.201 38 D HN 0.436 nan 8.370 nan 0.000 0.432 39 V N 2.537 122.478 119.914 0.044 0.000 2.392 39 V HA -0.285 3.835 4.120 0.000 0.000 0.249 39 V C 1.979 178.106 176.094 0.054 0.000 1.059 39 V CA 1.784 64.085 62.300 0.001 0.000 1.051 39 V CB -0.449 31.343 31.823 -0.051 0.000 0.658 39 V HN 0.472 nan 8.190 nan 0.000 0.455 40 E N -0.677 119.577 120.200 0.089 0.000 2.077 40 E HA -0.226 4.124 4.350 0.000 0.000 0.193 40 E C 1.998 178.736 176.600 0.230 0.000 0.989 40 E CA 1.460 57.933 56.400 0.122 0.000 0.800 40 E CB -0.514 29.245 29.700 0.097 0.000 0.746 40 E HN 0.735 nan 8.360 nan 0.000 0.452 41 Y N 0.461 120.824 120.300 0.105 0.000 2.263 41 Y HA -0.029 4.521 4.550 0.000 0.000 0.292 41 Y C 1.942 177.993 175.900 0.252 0.000 1.130 41 Y CA 1.160 59.369 58.100 0.182 0.000 1.179 41 Y CB -0.160 38.383 38.460 0.139 0.000 0.998 41 Y HN -0.013 nan 8.280 nan 0.000 0.532 42 M N -0.681 119.018 119.600 0.164 0.000 2.108 42 M HA -0.223 4.257 4.480 0.000 0.000 0.261 42 M C 2.445 178.822 176.300 0.129 0.000 1.066 42 M CA 1.821 57.201 55.300 0.133 0.000 1.107 42 M CB -0.569 32.008 32.600 -0.037 0.000 1.356 42 M HN 0.353 nan 8.290 nan 0.000 0.406 43 A N -0.447 122.421 122.820 0.080 0.000 1.902 43 A HA -0.229 4.091 4.320 0.000 0.000 0.217 43 A C 1.999 179.634 177.584 0.084 0.000 1.181 43 A CA 1.566 53.629 52.037 0.043 0.000 0.623 43 A CB -1.087 17.941 19.000 0.047 0.000 0.818 43 A HN 0.592 nan 8.150 nan 0.000 0.443 44 Y N 0.639 120.971 120.300 0.054 0.000 2.114 44 Y HA -0.172 4.378 4.550 0.000 0.000 0.284 44 Y C 1.930 177.876 175.900 0.076 0.000 1.143 44 Y CA 1.946 60.120 58.100 0.124 0.000 1.135 44 Y CB -0.469 38.096 38.460 0.174 0.000 0.980 44 Y HN 0.202 nan 8.280 nan 0.000 0.499 45 L N -0.459 120.644 121.223 -0.200 0.000 2.191 45 L HA -0.188 4.152 4.340 0.000 0.000 0.212 45 L C 2.346 179.081 176.870 -0.225 0.000 1.103 45 L CA 1.045 55.697 54.840 -0.313 0.000 0.769 45 L CB -0.609 41.268 42.059 -0.303 0.000 0.908 45 L HN 0.353 nan 8.230 nan 0.000 0.438 46 L N -0.026 121.114 121.223 -0.140 0.000 2.095 46 L HA -0.136 4.204 4.340 0.000 0.000 0.204 46 L C 2.476 179.220 176.870 -0.211 0.000 1.080 46 L CA 1.665 56.396 54.840 -0.181 0.000 0.759 46 L CB -0.500 41.457 42.059 -0.170 0.000 0.914 46 L HN 0.073 nan 8.230 nan 0.000 0.439 47 K N -1.570 118.684 120.400 -0.243 0.000 2.097 47 K HA -0.133 4.187 4.320 0.000 0.000 0.205 47 K C -0.460 175.839 176.600 -0.501 0.000 1.050 47 K CA 1.022 57.107 56.287 -0.336 0.000 0.938 47 K CB -0.011 32.243 32.500 -0.410 0.000 0.718 47 K HN 0.277 nan 8.250 nan 0.000 0.442 48 Y N -0.118 120.056 120.300 -0.209 0.000 2.409 48 Y HA 0.359 4.909 4.550 0.000 0.000 0.343 48 Y C -0.778 175.006 175.900 -0.194 0.000 0.973 48 Y CA -1.302 56.675 58.100 -0.206 0.000 1.064 48 Y CB 1.913 40.176 38.460 -0.329 0.000 1.207 48 Y HN -0.063 nan 8.280 nan 0.000 0.452 49 D N 0.581 121.020 120.400 0.065 0.000 2.966 49 D HA 0.172 4.812 4.640 0.000 0.000 0.222 49 D C -0.232 176.078 176.300 0.015 0.000 1.292 49 D CA -0.131 53.882 54.000 0.022 0.000 0.907 49 D CB 2.145 42.978 40.800 0.054 0.000 1.621 49 D HN 0.559 nan 8.370 nan 0.000 0.557 50 S N 1.440 117.133 115.700 -0.011 0.000 2.442 50 S HA -0.074 4.396 4.470 0.000 0.000 0.236 50 S C 1.730 176.284 174.600 -0.077 0.000 1.007 50 S CA 0.614 58.798 58.200 -0.027 0.000 0.965 50 S CB 0.413 63.600 63.200 -0.022 0.000 0.773 50 S HN 0.444 nan 8.310 nan 0.000 0.504 51 V N 0.257 120.080 119.914 -0.152 0.000 2.690 51 V HA 0.070 4.190 4.120 0.000 0.000 0.240 51 V C 1.333 177.177 176.094 -0.416 0.000 1.078 51 V CA 0.753 62.854 62.300 -0.332 0.000 1.102 51 V CB -0.312 31.190 31.823 -0.535 0.000 0.800 51 V HN 0.483 nan 8.190 nan 0.000 0.479 52 H N 0.379 119.449 119.070 -0.001 0.000 2.549 52 H HA 0.454 5.010 4.556 0.000 0.000 0.279 52 H C 1.250 176.578 175.328 -0.001 0.000 1.018 52 H CA 0.786 56.833 56.048 -0.001 0.000 1.175 52 H CB 0.167 29.929 29.762 -0.001 0.000 1.485 52 H HN 0.468 nan 8.280 nan 0.000 0.543 53 G N 1.706 110.544 108.800 0.063 0.000 2.796 53 G HA2 -0.274 3.687 3.960 0.000 0.000 0.226 53 G HA3 -0.274 3.687 3.960 0.000 0.000 0.226 53 G C -0.276 174.659 174.900 0.058 0.000 1.381 53 G CA -0.648 44.484 45.100 0.054 0.000 0.867 53 G HN 0.354 nan 8.290 nan 0.000 0.552 54 N N -0.405 118.316 118.700 0.034 0.000 2.441 54 N HA 0.307 5.047 4.740 0.000 0.000 0.251 54 N C 0.293 175.807 175.510 0.006 0.000 1.242 54 N CA -0.028 53.011 53.050 -0.018 0.000 0.898 54 N CB 0.398 38.856 38.487 -0.048 0.000 1.100 54 N HN 0.563 nan 8.380 nan 0.000 0.443 55 F N 1.600 121.459 119.950 -0.152 0.000 2.578 55 F HA -0.012 4.515 4.527 0.000 0.000 0.376 55 F C 0.893 176.642 175.800 -0.085 0.000 1.085 55 F CA -0.534 57.401 58.000 -0.108 0.000 1.260 55 F CB 0.107 39.033 39.000 -0.122 0.000 1.095 55 F HN 0.384 nan 8.300 nan 0.000 0.573 56 N N 4.481 122.713 118.700 -0.781 0.000 2.739 56 N HA 0.481 5.221 4.740 0.000 0.000 0.266 56 N C -0.131 174.835 175.510 -0.907 0.000 1.168 56 N CA 0.839 53.509 53.050 -0.633 0.000 1.055 56 N CB -0.174 38.064 38.487 -0.414 0.000 1.393 56 N HN 0.979 nan 8.380 nan 0.000 0.514 57 G N 0.204 108.648 108.800 -0.593 0.000 2.356 57 G HA2 0.169 4.130 3.960 0.000 0.000 0.266 57 G HA3 0.169 4.130 3.960 0.000 0.000 0.266 57 G C -1.352 173.620 174.900 0.120 0.000 1.312 57 G CA -0.272 44.664 45.100 -0.273 0.000 0.922 57 G HN 0.515 nan 8.290 nan 0.000 0.480 58 T N -2.072 112.641 114.554 0.265 0.000 2.824 58 T HA 0.710 5.060 4.350 0.000 0.000 0.282 58 T C -0.867 173.952 174.700 0.198 0.000 0.993 58 T CA -0.702 61.522 62.100 0.206 0.000 0.967 58 T CB 1.843 70.770 68.868 0.098 0.000 0.960 58 T HN 1.252 nan 8.240 nan 0.000 0.441 59 V N 3.325 123.290 119.914 0.085 0.000 2.483 59 V HA 0.607 4.727 4.120 0.000 0.000 0.297 59 V C -0.666 175.419 176.094 -0.014 0.000 1.027 59 V CA -0.681 61.595 62.300 -0.039 0.000 0.855 59 V CB 1.464 33.171 31.823 -0.192 0.000 0.995 59 V HN 0.930 nan 8.190 nan 0.000 0.424 60 E N 2.722 122.913 120.200 -0.016 0.000 2.317 60 E HA 0.510 4.860 4.350 0.000 0.000 0.270 60 E C -1.211 175.378 176.600 -0.019 0.000 0.885 60 E CA -0.757 55.641 56.400 -0.003 0.000 0.760 60 E CB 3.043 32.748 29.700 0.007 0.000 1.227 60 E HN 0.341 nan 8.360 nan 0.000 0.434 61 V N 1.712 121.620 119.914 -0.009 0.000 2.455 61 V HA 0.138 4.259 4.120 0.000 0.000 0.273 61 V C 0.438 176.518 176.094 -0.023 0.000 1.045 61 V CA 0.000 62.288 62.300 -0.021 0.000 0.976 61 V CB 1.188 33.008 31.823 -0.005 0.000 0.993 61 V HN 0.540 nan 8.190 nan 0.000 0.475 62 S N 4.550 120.227 115.700 -0.039 0.000 2.516 62 S HA 0.599 5.070 4.470 0.000 0.000 0.268 62 S C 0.746 175.319 174.600 -0.044 0.000 1.251 62 S CA 0.381 58.559 58.200 -0.036 0.000 1.153 62 S CB -0.071 63.106 63.200 -0.039 0.000 1.009 62 S HN 1.507 nan 8.310 nan 0.000 0.479 63 G N 5.033 113.813 108.800 -0.033 0.000 2.675 63 G HA2 -0.335 3.625 3.960 0.000 0.000 0.312 63 G HA3 -0.335 3.625 3.960 0.000 0.000 0.312 63 G C 0.745 175.618 174.900 -0.045 0.000 1.186 63 G CA 0.674 45.754 45.100 -0.035 0.000 0.965 63 G HN 0.698 nan 8.290 nan 0.000 0.548 64 K N 1.389 121.749 120.400 -0.065 0.000 2.355 64 K HA 0.176 4.496 4.320 0.000 0.000 0.198 64 K C -0.102 176.419 176.600 -0.132 0.000 1.039 64 K CA 0.619 56.856 56.287 -0.084 0.000 1.075 64 K CB 0.170 32.620 32.500 -0.083 0.000 0.870 64 K HN 0.548 nan 8.250 nan 0.000 0.540 65 D N 0.478 120.797 120.400 -0.134 0.000 2.588 65 D HA 0.329 4.970 4.640 0.000 0.000 0.268 65 D C -0.155 176.065 176.300 -0.133 0.000 1.176 65 D CA -0.479 53.418 54.000 -0.172 0.000 1.080 65 D CB 1.267 41.965 40.800 -0.170 0.000 1.186 65 D HN -0.013 nan 8.370 nan 0.000 0.619 66 L N 0.144 121.281 121.223 -0.143 0.000 2.342 66 L HA 0.407 4.747 4.340 0.000 0.000 0.271 66 L C -0.592 176.228 176.870 -0.084 0.000 1.008 66 L CA -0.820 53.950 54.840 -0.116 0.000 0.818 66 L CB 2.373 44.338 42.059 -0.157 0.000 1.296 66 L HN 0.341 nan 8.230 nan 0.000 0.427 67 C N 4.655 123.920 119.300 -0.058 0.000 2.291 67 C HA 0.583 5.044 4.460 0.000 0.000 0.322 67 C C -0.157 174.822 174.990 -0.019 0.000 1.205 67 C CA -0.485 58.514 59.018 -0.031 0.000 1.495 67 C CB -0.883 26.847 27.740 -0.017 0.000 2.127 67 C HN 0.584 nan 8.230 nan 0.000 0.452 68 I N 7.172 127.738 120.570 -0.008 0.000 2.354 68 I HA 0.340 4.510 4.170 0.000 0.000 0.286 68 I C 0.044 176.207 176.117 0.077 0.000 1.007 68 I CA -0.154 61.163 61.300 0.029 0.000 1.167 68 I CB 0.764 38.766 38.000 0.003 0.000 1.320 68 I HN 0.685 nan 8.210 nan 0.000 0.458 69 N N 5.166 123.930 118.700 0.106 0.000 2.740 69 N HA -0.191 4.549 4.740 0.000 0.000 0.248 69 N C 0.962 176.500 175.510 0.046 0.000 1.062 69 N CA 1.151 54.251 53.050 0.083 0.000 0.704 69 N CB -1.006 37.536 38.487 0.091 0.000 0.968 69 N HN 1.175 nan 8.380 nan 0.000 0.547 70 G N -1.151 107.670 108.800 0.035 0.000 2.184 70 G HA2 -0.363 3.597 3.960 0.000 0.000 0.264 70 G HA3 -0.363 3.597 3.960 0.000 0.000 0.264 70 G C -0.012 174.897 174.900 0.015 0.000 0.975 70 G CA 1.015 46.128 45.100 0.021 0.000 0.642 70 G HN 0.538 nan 8.290 nan 0.000 0.536 71 K N 0.281 120.692 120.400 0.018 0.000 2.206 71 K HA 0.578 4.898 4.320 0.000 0.000 0.264 71 K C 0.120 176.719 176.600 -0.002 0.000 0.967 71 K CA -0.878 55.416 56.287 0.012 0.000 0.844 71 K CB 2.725 35.237 32.500 0.020 0.000 1.099 71 K HN 0.003 nan 8.250 nan 0.000 0.441 72 V N 3.684 123.593 119.914 -0.007 0.000 2.470 72 V HA 0.062 4.182 4.120 0.000 0.000 0.276 72 V C -0.114 175.962 176.094 -0.031 0.000 1.040 72 V CA -0.417 61.868 62.300 -0.025 0.000 1.008 72 V CB 1.032 32.841 31.823 -0.023 0.000 0.990 72 V HN 0.438 nan 8.190 nan 0.000 0.477 73 V N 6.850 126.728 119.914 -0.060 0.000 2.334 73 V HA 0.346 4.466 4.120 0.000 0.000 0.281 73 V C 0.313 176.322 176.094 -0.142 0.000 1.016 73 V CA -1.126 61.132 62.300 -0.070 0.000 0.832 73 V CB 1.480 33.256 31.823 -0.078 0.000 0.999 73 V HN 0.739 nan 8.190 nan 0.000 0.439 74 K N 3.482 123.792 120.400 -0.151 0.000 2.436 74 K HA 0.351 4.671 4.320 0.000 0.000 0.275 74 K C -0.427 175.830 176.600 -0.572 0.000 0.999 74 K CA -0.009 56.061 56.287 -0.362 0.000 0.980 74 K CB 1.445 33.765 32.500 -0.300 0.000 0.919 74 K HN 0.396 nan 8.250 nan 0.000 0.484 75 V N 4.659 124.103 119.914 -0.783 0.000 2.487 75 V HA 0.452 4.572 4.120 0.000 0.000 0.298 75 V C -0.650 174.929 176.094 -0.859 0.000 1.028 75 V CA -0.757 61.152 62.300 -0.653 0.000 0.860 75 V CB 0.888 32.486 31.823 -0.374 0.000 0.991 75 V HN 0.498 nan 8.190 nan 0.000 0.427 76 F N 2.234 122.103 119.950 -0.135 0.000 2.618 76 F HA 0.659 5.186 4.527 0.000 0.000 0.332 76 F C 0.517 176.239 175.800 -0.130 0.000 1.061 76 F CA -0.884 57.026 58.000 -0.151 0.000 0.974 76 F CB 1.959 40.819 39.000 -0.233 0.000 1.310 76 F HN 0.269 nan 8.300 nan 0.000 0.491 77 Q N 0.707 120.559 119.800 0.086 0.000 2.089 77 Q HA 0.436 4.776 4.340 0.000 0.000 0.248 77 Q C -0.507 175.455 176.000 -0.064 0.000 0.828 77 Q CA -0.304 55.483 55.803 -0.026 0.000 1.102 77 Q CB 1.256 29.965 28.738 -0.048 0.000 1.221 77 Q HN 0.590 nan 8.270 nan 0.000 0.455 78 A N 0.694 123.484 122.820 -0.049 0.000 2.444 78 A HA 0.126 4.446 4.320 0.000 0.000 0.273 78 A C 1.029 178.578 177.584 -0.060 0.000 1.136 78 A CA 0.020 52.005 52.037 -0.088 0.000 0.799 78 A CB 0.323 19.227 19.000 -0.161 0.000 1.081 78 A HN 0.299 nan 8.150 nan 0.000 0.509 79 K N 1.370 121.735 120.400 -0.059 0.000 2.366 79 K HA -0.085 4.235 4.320 0.000 0.000 0.198 79 K C -0.159 176.490 176.600 0.081 0.000 1.044 79 K CA 1.125 57.413 56.287 0.003 0.000 0.973 79 K CB 0.150 32.649 32.500 -0.002 0.000 0.767 79 K HN 0.812 nan 8.250 nan 0.000 0.475 80 D N -0.339 120.053 120.400 -0.013 0.000 2.381 80 D HA 0.175 4.815 4.640 0.000 0.000 0.235 80 D C -2.069 174.130 176.300 -0.167 0.000 1.068 80 D CA -2.614 51.336 54.000 -0.082 0.000 0.832 80 D CB 1.861 42.616 40.800 -0.076 0.000 1.101 80 D HN -0.208 nan 8.370 nan 0.000 0.515 81 P HA -0.206 nan 4.420 nan 0.000 0.218 81 P C 0.961 178.130 177.300 -0.217 0.000 1.152 81 P CA 1.730 64.620 63.100 -0.351 0.000 0.857 81 P CB 0.168 31.334 31.700 -0.890 0.000 0.787 82 A N -0.470 122.224 122.820 -0.210 0.000 2.125 82 A HA -0.169 4.151 4.320 0.000 0.000 0.219 82 A C 1.882 179.384 177.584 -0.137 0.000 1.156 82 A CA 1.363 53.321 52.037 -0.132 0.000 0.671 82 A CB -0.726 18.207 19.000 -0.113 0.000 0.794 82 A HN 0.114 nan 8.150 nan 0.000 0.459 83 E N -0.384 119.713 120.200 -0.171 0.000 2.474 83 E HA 0.144 4.494 4.350 0.000 0.000 0.194 83 E C 0.091 176.496 176.600 -0.326 0.000 1.041 83 E CA 0.001 56.282 56.400 -0.198 0.000 0.874 83 E CB -0.048 29.558 29.700 -0.157 0.000 0.914 83 E HN 0.670 nan 8.360 nan 0.000 0.498 84 I N 4.361 124.677 120.570 -0.423 0.000 2.471 84 I HA 0.041 4.211 4.170 0.000 0.000 0.286 84 I C -1.813 173.800 176.117 -0.840 0.000 1.079 84 I CA -1.568 59.249 61.300 -0.806 0.000 1.398 84 I CB 0.693 37.998 38.000 -1.158 0.000 1.403 84 I HN -0.268 nan 8.210 nan 0.000 0.530 85 P HA 0.016 nan 4.420 nan 0.000 0.220 85 P C 0.390 177.474 177.300 -0.361 0.000 1.806 85 P CA -0.084 62.663 63.100 -0.587 0.000 0.976 85 P CB -0.224 31.119 31.700 -0.595 0.000 1.952 86 W N 1.614 122.835 121.300 -0.133 0.000 2.335 86 W HA -0.125 4.536 4.660 0.000 0.000 0.311 86 W C 2.581 179.094 176.519 -0.010 0.000 1.213 86 W CA 1.048 58.376 57.345 -0.029 0.000 1.274 86 W CB -1.240 28.221 29.460 0.002 0.000 1.148 86 W HN 0.187 nan 8.180 nan 0.000 0.498 87 G N 0.376 109.307 108.800 0.217 0.000 2.446 87 G HA2 -0.263 3.697 3.960 0.000 0.000 0.217 87 G HA3 -0.263 3.697 3.960 0.000 0.000 0.217 87 G C 1.606 176.558 174.900 0.086 0.000 1.168 87 G CA 1.537 46.711 45.100 0.124 0.000 0.771 87 G HN 0.333 nan 8.290 nan 0.000 0.551 88 A N 0.426 123.275 122.820 0.048 0.000 1.969 88 A HA 0.096 4.416 4.320 0.000 0.000 0.218 88 A C 2.605 180.241 177.584 0.086 0.000 1.169 88 A CA 2.080 54.142 52.037 0.041 0.000 0.635 88 A CB -0.333 18.665 19.000 -0.002 0.000 0.810 88 A HN 0.303 nan 8.150 nan 0.000 0.445 89 S N -1.738 114.043 115.700 0.134 0.000 2.489 89 S HA 0.308 4.778 4.470 0.000 0.000 0.228 89 S C 1.446 176.146 174.600 0.165 0.000 0.995 89 S CA 0.899 59.220 58.200 0.202 0.000 0.934 89 S CB -0.002 63.404 63.200 0.343 0.000 0.771 89 S HN 1.643 nan 8.310 nan 0.000 0.522 90 G N 1.104 109.990 108.800 0.143 0.000 2.132 90 G HA2 -0.138 3.822 3.960 0.000 0.000 0.234 90 G HA3 -0.138 3.822 3.960 0.000 0.000 0.234 90 G C 0.018 174.982 174.900 0.106 0.000 0.989 90 G CA -0.122 45.041 45.100 0.104 0.000 0.676 90 G HN 0.814 nan 8.290 nan 0.000 0.522 91 A N -0.231 122.684 122.820 0.158 0.000 2.302 91 A HA 0.722 5.042 4.320 0.000 0.000 0.295 91 A C 1.070 178.663 177.584 0.014 0.000 1.235 91 A CA 0.580 52.676 52.037 0.097 0.000 0.876 91 A CB 0.480 19.591 19.000 0.186 0.000 1.133 91 A HN 0.488 nan 8.150 nan 0.000 0.533 92 Q N 2.017 121.796 119.800 -0.034 0.000 2.134 92 Q HA 0.196 4.536 4.340 0.000 0.000 0.195 92 Q C -0.159 175.774 176.000 -0.112 0.000 0.958 92 Q CA 0.889 56.662 55.803 -0.049 0.000 0.840 92 Q CB 0.150 28.868 28.738 -0.033 0.000 0.918 92 Q HN 0.805 nan 8.270 nan 0.000 0.467 93 I N 0.992 121.470 120.570 -0.154 0.000 2.441 93 I HA 0.284 4.454 4.170 0.000 0.000 0.295 93 I C -0.869 175.045 176.117 -0.338 0.000 0.994 93 I CA -0.961 60.219 61.300 -0.200 0.000 1.144 93 I CB 2.178 40.092 38.000 -0.144 0.000 1.314 93 I HN -0.159 nan 8.210 nan 0.000 0.445 94 V N 4.996 124.652 119.914 -0.431 0.000 2.417 94 V HA 0.190 4.310 4.120 0.000 0.000 0.291 94 V C -0.306 175.557 176.094 -0.386 0.000 1.024 94 V CA -0.664 61.252 62.300 -0.639 0.000 0.861 94 V CB 1.785 32.961 31.823 -1.078 0.000 0.985 94 V HN 0.895 nan 8.190 nan 0.000 0.436 95 C N 5.453 124.580 119.300 -0.289 0.000 2.227 95 C HA 0.477 4.937 4.460 0.000 0.000 0.333 95 C C 0.482 175.431 174.990 -0.068 0.000 1.145 95 C CA -0.623 58.321 59.018 -0.124 0.000 1.643 95 C CB -0.588 27.120 27.740 -0.052 0.000 2.185 95 C HN 0.928 nan 8.230 nan 0.000 0.497 96 E N 3.617 123.804 120.200 -0.022 0.000 1.893 96 E HA 0.227 4.577 4.350 0.000 0.000 0.269 96 E C 0.488 177.186 176.600 0.164 0.000 1.129 96 E CA 0.070 56.539 56.400 0.115 0.000 0.904 96 E CB 0.136 29.954 29.700 0.197 0.000 1.077 96 E HN 0.760 nan 8.360 nan 0.000 0.407 97 S N 1.512 117.318 115.700 0.176 0.000 2.592 97 S HA 0.065 4.535 4.470 0.000 0.000 0.243 97 S C 0.968 175.659 174.600 0.152 0.000 1.160 97 S CA -0.025 58.268 58.200 0.154 0.000 1.145 97 S CB -0.002 63.279 63.200 0.136 0.000 0.909 97 S HN 0.440 nan 8.310 nan 0.000 0.487 98 T N -2.557 112.096 114.554 0.166 0.000 3.044 98 T HA 0.414 4.764 4.350 0.000 0.000 0.255 98 T C 1.775 176.485 174.700 0.017 0.000 1.073 98 T CA 0.888 63.054 62.100 0.110 0.000 1.125 98 T CB -0.531 68.393 68.868 0.093 0.000 0.908 98 T HN 1.337 nan 8.240 nan 0.000 0.480 99 G N 0.320 109.130 108.800 0.017 0.000 2.159 99 G HA2 -0.242 3.718 3.960 0.000 0.000 0.256 99 G HA3 -0.242 3.718 3.960 0.000 0.000 0.256 99 G C 0.652 175.502 174.900 -0.083 0.000 0.977 99 G CA 0.230 45.322 45.100 -0.013 0.000 0.652 99 G HN 0.786 nan 8.290 nan 0.000 0.531 100 V N -0.818 118.961 119.914 -0.225 0.000 3.432 100 V HA 0.425 4.545 4.120 0.000 0.000 0.298 100 V C 0.261 176.103 176.094 -0.420 0.000 1.464 100 V CA 0.266 62.338 62.300 -0.380 0.000 1.046 100 V CB -0.019 31.463 31.823 -0.569 0.000 0.887 100 V HN 0.238 nan 8.190 nan 0.000 0.441 101 F N 1.018 121.032 119.950 0.107 0.000 2.597 101 F HA 0.307 4.834 4.527 0.000 0.000 0.336 101 F C 1.331 177.190 175.800 0.098 0.000 1.432 101 F CA -0.812 57.249 58.000 0.102 0.000 1.120 101 F CB 0.217 39.295 39.000 0.129 0.000 1.253 101 F HN 0.022 nan 8.300 nan 0.000 0.546 102 T N -2.627 112.044 114.554 0.195 0.000 3.330 102 T HA 0.250 4.601 4.350 0.000 0.000 0.249 102 T C 0.489 175.258 174.700 0.116 0.000 0.980 102 T CA -0.036 62.145 62.100 0.137 0.000 0.920 102 T CB -0.681 68.236 68.868 0.081 0.000 1.065 102 T HN 0.310 nan 8.240 nan 0.000 0.588 103 T N -2.934 111.703 114.554 0.137 0.000 2.906 103 T HA 0.468 4.819 4.350 0.000 0.000 0.295 103 T C 0.699 175.463 174.700 0.107 0.000 1.075 103 T CA -0.886 61.276 62.100 0.104 0.000 1.005 103 T CB 2.388 71.312 68.868 0.094 0.000 1.136 103 T HN 0.081 nan 8.240 nan 0.000 0.498 104 E N 0.285 120.539 120.200 0.090 0.000 2.110 104 E HA -0.209 4.141 4.350 0.000 0.000 0.193 104 E C 1.701 178.349 176.600 0.080 0.000 0.988 104 E CA 1.359 57.816 56.400 0.095 0.000 0.804 104 E CB 0.024 29.783 29.700 0.099 0.000 0.745 104 E HN 0.818 nan 8.360 nan 0.000 0.458 105 E N 0.711 120.952 120.200 0.069 0.000 2.023 105 E HA -0.255 4.095 4.350 0.000 0.000 0.196 105 E C 1.934 178.550 176.600 0.027 0.000 1.003 105 E CA 1.517 57.946 56.400 0.048 0.000 0.809 105 E CB 0.078 29.807 29.700 0.048 0.000 0.755 105 E HN 0.172 nan 8.360 nan 0.000 0.449 106 K N 0.096 120.524 120.400 0.048 0.000 2.001 106 K HA -0.061 4.260 4.320 0.000 0.000 0.208 106 K C 2.305 178.860 176.600 -0.075 0.000 1.048 106 K CA 0.963 57.246 56.287 -0.006 0.000 0.932 106 K CB -0.254 32.339 32.500 0.154 0.000 0.715 106 K HN 0.140 nan 8.250 nan 0.000 0.437 107 A N 1.921 124.782 122.820 0.069 0.000 1.986 107 A HA -0.208 4.112 4.320 0.000 0.000 0.220 107 A C 2.168 179.816 177.584 0.105 0.000 1.171 107 A CA 2.304 54.424 52.037 0.138 0.000 0.640 107 A CB -0.800 18.319 19.000 0.199 0.000 0.811 107 A HN 0.439 nan 8.150 nan 0.000 0.451 108 S N -0.178 115.558 115.700 0.059 0.000 2.507 108 S HA 0.010 4.480 4.470 0.000 0.000 0.235 108 S C 1.612 176.219 174.600 0.011 0.000 0.988 108 S CA 1.054 59.290 58.200 0.060 0.000 0.944 108 S CB -0.690 62.544 63.200 0.057 0.000 0.762 108 S HN 0.492 nan 8.310 nan 0.000 0.526 109 L N 0.774 121.938 121.223 -0.098 0.000 2.191 109 L HA -0.094 4.246 4.340 0.000 0.000 0.212 109 L C 2.712 179.525 176.870 -0.094 0.000 1.103 109 L CA 1.169 55.917 54.840 -0.152 0.000 0.769 109 L CB -0.835 41.043 42.059 -0.301 0.000 0.908 109 L HN 0.407 nan 8.230 nan 0.000 0.438 110 H N 0.139 119.247 119.070 0.064 0.000 2.456 110 H HA -0.090 4.467 4.556 0.000 0.000 0.296 110 H C 2.313 177.743 175.328 0.171 0.000 1.079 110 H CA 1.171 57.339 56.048 0.200 0.000 1.322 110 H CB -0.008 29.830 29.762 0.126 0.000 1.388 110 H HN 0.384 nan 8.280 nan 0.000 0.538 111 L N 0.396 121.728 121.223 0.183 0.000 2.201 111 L HA -0.142 4.199 4.340 0.000 0.000 0.212 111 L C 2.291 179.220 176.870 0.098 0.000 1.105 111 L CA 0.973 55.886 54.840 0.122 0.000 0.775 111 L CB -0.216 41.893 42.059 0.082 0.000 0.913 111 L HN 0.149 nan 8.230 nan 0.000 0.440 112 K N 0.207 120.649 120.400 0.071 0.000 2.211 112 K HA -0.056 4.264 4.320 0.000 0.000 0.203 112 K C 1.980 178.606 176.600 0.043 0.000 1.050 112 K CA 1.099 57.406 56.287 0.034 0.000 0.945 112 K CB -0.285 32.211 32.500 -0.005 0.000 0.732 112 K HN 0.350 nan 8.250 nan 0.000 0.451 113 G N -0.197 108.665 108.800 0.102 0.000 2.813 113 G HA2 0.098 4.058 3.960 0.000 0.000 0.209 113 G HA3 0.098 4.058 3.960 0.000 0.000 0.209 113 G C 0.878 175.864 174.900 0.144 0.000 1.150 113 G CA 0.507 45.660 45.100 0.090 0.000 0.785 113 G HN 0.413 nan 8.290 nan 0.000 0.535 114 G N -1.408 107.485 108.800 0.156 0.000 2.201 114 G HA2 0.152 4.112 3.960 0.000 0.000 0.212 114 G HA3 0.152 4.112 3.960 0.000 0.000 0.212 114 G C 0.584 175.570 174.900 0.143 0.000 0.994 114 G CA 0.188 45.366 45.100 0.131 0.000 0.644 114 G HN 1.242 nan 8.290 nan 0.000 0.508 115 A N 0.046 122.975 122.820 0.181 0.000 2.425 115 A HA 0.678 4.998 4.320 0.000 0.000 0.242 115 A C 1.153 178.752 177.584 0.024 0.000 1.077 115 A CA 1.266 53.323 52.037 0.033 0.000 0.781 115 A CB 0.349 19.262 19.000 -0.145 0.000 1.020 115 A HN 0.380 nan 8.150 nan 0.000 0.494 116 K N -0.143 120.250 120.400 -0.011 0.000 2.348 116 K HA 0.138 4.458 4.320 0.000 0.000 0.194 116 K C -0.218 176.391 176.600 0.015 0.000 1.052 116 K CA 0.639 56.932 56.287 0.010 0.000 1.004 116 K CB 0.271 32.776 32.500 0.008 0.000 0.873 116 K HN 0.494 nan 8.250 nan 0.000 0.523 117 K N 0.745 121.131 120.400 -0.023 0.000 2.532 117 K HA 0.418 4.738 4.320 0.000 0.000 0.265 117 K C -1.300 175.260 176.600 -0.066 0.000 0.948 117 K CA -0.696 55.587 56.287 -0.007 0.000 0.842 117 K CB 2.703 35.197 32.500 -0.010 0.000 1.392 117 K HN -0.266 nan 8.250 nan 0.000 0.436 118 V N 2.641 122.542 119.914 -0.022 0.000 2.709 118 V HA 0.545 4.665 4.120 0.000 0.000 0.308 118 V C -0.456 175.627 176.094 -0.018 0.000 1.062 118 V CA -0.846 61.421 62.300 -0.055 0.000 0.901 118 V CB 2.128 33.970 31.823 0.031 0.000 1.003 118 V HN 0.606 nan 8.190 nan 0.000 0.425 119 I N 5.085 125.625 120.570 -0.050 0.000 2.382 119 I HA 0.456 4.626 4.170 0.000 0.000 0.286 119 I C -0.406 175.725 176.117 0.023 0.000 1.002 119 I CA -0.384 60.907 61.300 -0.016 0.000 1.135 119 I CB 1.694 39.662 38.000 -0.053 0.000 1.288 119 I HN 0.445 nan 8.210 nan 0.000 0.448 120 I N 5.265 125.874 120.570 0.065 0.000 2.471 120 I HA 0.032 4.202 4.170 0.000 0.000 0.286 120 I C 1.120 177.312 176.117 0.125 0.000 1.079 120 I CA 0.048 61.411 61.300 0.105 0.000 1.398 120 I CB 1.168 39.234 38.000 0.110 0.000 1.403 120 I HN 0.643 nan 8.210 nan 0.000 0.530 121 S N 5.342 121.137 115.700 0.158 0.000 3.122 121 S HA 0.613 5.083 4.470 0.000 0.000 0.249 121 S C 0.056 174.802 174.600 0.243 0.000 1.334 121 S CA -0.326 58.038 58.200 0.273 0.000 1.251 121 S CB -0.326 63.039 63.200 0.275 0.000 1.034 121 S HN 0.781 nan 8.310 nan 0.000 0.478 122 A N 1.241 124.169 122.820 0.179 0.000 2.569 122 A HA 0.676 4.996 4.320 0.000 0.000 0.292 122 A C -3.253 174.371 177.584 0.066 0.000 1.032 122 A CA -1.401 50.683 52.037 0.079 0.000 0.669 122 A CB 0.313 19.334 19.000 0.035 0.000 1.290 122 A HN 0.277 nan 8.150 nan 0.000 0.422 123 P HA 0.312 nan 4.420 nan 0.000 0.268 123 P C -2.604 174.708 177.300 0.019 0.000 1.205 123 P CA -0.561 62.548 63.100 0.016 0.000 0.771 123 P CB 0.071 31.772 31.700 0.002 0.000 0.858 124 P HA 0.223 nan 4.420 nan 0.000 0.276 124 P C 0.386 177.697 177.300 0.019 0.000 1.252 124 P CA -0.290 62.824 63.100 0.023 0.000 0.802 124 P CB 1.409 33.116 31.700 0.012 0.000 1.035 125 K N -0.250 120.169 120.400 0.032 0.000 2.323 125 K HA 0.023 4.343 4.320 0.000 0.000 0.197 125 K C 0.941 177.555 176.600 0.024 0.000 1.043 125 K CA 0.710 57.014 56.287 0.027 0.000 0.997 125 K CB 0.111 32.633 32.500 0.036 0.000 0.807 125 K HN 0.610 nan 8.250 nan 0.000 0.497 126 D N -0.804 119.613 120.400 0.028 0.000 2.494 126 D HA 0.000 4.640 4.640 0.000 0.000 0.256 126 D C 0.329 176.637 176.300 0.014 0.000 1.197 126 D CA -0.465 53.551 54.000 0.027 0.000 1.096 126 D CB -0.199 40.625 40.800 0.040 0.000 1.191 126 D HN -0.310 nan 8.370 nan 0.000 0.608 127 N N -0.628 118.083 118.700 0.019 0.000 2.327 127 N HA 0.146 4.886 4.740 0.000 0.000 0.231 127 N C -0.485 175.012 175.510 -0.020 0.000 1.130 127 N CA -0.150 52.902 53.050 0.003 0.000 0.845 127 N CB 0.313 38.814 38.487 0.023 0.000 1.073 127 N HN 0.130 nan 8.380 nan 0.000 0.496 128 V N 3.892 123.793 119.914 -0.021 0.000 2.617 128 V HA 0.015 4.135 4.120 0.000 0.000 0.304 128 V C -1.714 174.266 176.094 -0.190 0.000 1.040 128 V CA -0.708 61.556 62.300 -0.060 0.000 1.149 128 V CB 0.603 32.419 31.823 -0.011 0.000 0.914 128 V HN 0.204 nan 8.190 nan 0.000 0.487 129 P HA 0.116 nan 4.420 nan 0.000 0.268 129 P C -0.674 176.237 177.300 -0.648 0.000 1.204 129 P CA 0.009 62.747 63.100 -0.603 0.000 0.768 129 P CB 0.613 31.726 31.700 -0.978 0.000 0.842 130 M N 3.417 122.649 119.600 -0.613 0.000 2.300 130 M HA 0.367 4.847 4.480 0.000 0.000 0.348 130 M C -0.734 175.178 176.300 -0.647 0.000 1.151 130 M CA -0.458 54.569 55.300 -0.455 0.000 1.046 130 M CB 1.092 33.563 32.600 -0.216 0.000 1.647 130 M HN 0.292 nan 8.290 nan 0.000 0.451 131 Y N 1.185 121.459 120.300 -0.044 0.000 2.425 131 Y HA 0.575 5.125 4.550 0.000 0.000 0.344 131 Y C -0.484 175.385 175.900 -0.050 0.000 0.969 131 Y CA -1.051 57.022 58.100 -0.045 0.000 1.052 131 Y CB 1.747 40.179 38.460 -0.047 0.000 1.215 131 Y HN 0.290 nan 8.280 nan 0.000 0.451 132 V N 5.130 125.107 119.914 0.105 0.000 2.376 132 V HA 0.276 4.396 4.120 0.000 0.000 0.287 132 V C -0.142 175.950 176.094 -0.003 0.000 1.015 132 V CA -1.046 61.273 62.300 0.032 0.000 0.834 132 V CB 1.118 32.950 31.823 0.014 0.000 1.001 132 V HN 0.707 nan 8.190 nan 0.000 0.428 133 M N 3.187 122.762 119.600 -0.042 0.000 2.248 133 M HA 0.187 4.667 4.480 0.000 0.000 0.343 133 M C 1.519 177.778 176.300 -0.068 0.000 1.243 133 M CA 1.459 56.704 55.300 -0.092 0.000 1.025 133 M CB -0.519 32.023 32.600 -0.098 0.000 1.759 133 M HN 1.060 nan 8.290 nan 0.000 0.452 134 G N 2.416 111.160 108.800 -0.093 0.000 2.205 134 G HA2 -0.211 3.749 3.960 0.000 0.000 0.261 134 G HA3 -0.211 3.749 3.960 0.000 0.000 0.261 134 G C 0.526 175.398 174.900 -0.047 0.000 0.980 134 G CA 0.410 45.472 45.100 -0.062 0.000 0.632 134 G HN 0.552 nan 8.290 nan 0.000 0.533 135 V N 0.349 120.239 119.914 -0.040 0.000 2.950 135 V HA 0.245 4.365 4.120 0.000 0.000 0.231 135 V C 1.525 177.617 176.094 -0.004 0.000 1.205 135 V CA 1.653 63.940 62.300 -0.021 0.000 1.239 135 V CB 0.296 32.112 31.823 -0.012 0.000 1.050 135 V HN 0.674 nan 8.190 nan 0.000 0.498 136 N N 0.400 119.115 118.700 0.025 0.000 2.217 136 N HA -0.033 4.708 4.740 0.000 0.000 0.239 136 N C 0.852 176.442 175.510 0.134 0.000 1.330 136 N CA 0.426 53.525 53.050 0.080 0.000 0.838 136 N CB -0.841 37.713 38.487 0.112 0.000 1.287 136 N HN 0.539 nan 8.380 nan 0.000 0.498 137 N N 1.142 119.843 118.700 0.002 0.000 2.364 137 N HA -0.162 4.579 4.740 0.000 0.000 0.183 137 N C 1.042 176.443 175.510 -0.182 0.000 1.022 137 N CA 1.855 54.819 53.050 -0.144 0.000 0.883 137 N CB -0.767 37.518 38.487 -0.338 0.000 0.965 137 N HN 0.310 nan 8.380 nan 0.000 0.438 138 T N -2.311 112.172 114.554 -0.117 0.000 3.113 138 T HA 0.072 4.422 4.350 0.000 0.000 0.263 138 T C 1.316 176.086 174.700 0.116 0.000 1.143 138 T CA 0.473 62.601 62.100 0.047 0.000 1.090 138 T CB -0.135 68.747 68.868 0.025 0.000 0.922 138 T HN 0.283 nan 8.240 nan 0.000 0.521 139 E N 0.004 120.270 120.200 0.111 0.000 2.435 139 E HA 0.069 4.419 4.350 0.000 0.000 0.195 139 E C -0.063 176.649 176.600 0.188 0.000 1.029 139 E CA -0.267 56.236 56.400 0.171 0.000 0.865 139 E CB -0.064 29.786 29.700 0.250 0.000 0.833 139 E HN 0.722 nan 8.360 nan 0.000 0.510 140 Y N 2.330 122.542 120.300 -0.146 0.000 2.721 140 Y HA -0.053 4.498 4.550 0.000 0.000 0.329 140 Y C -0.268 175.660 175.900 0.046 0.000 1.211 140 Y CA -0.257 57.695 58.100 -0.247 0.000 1.512 140 Y CB 0.365 38.475 38.460 -0.584 0.000 1.249 140 Y HN -0.216 nan 8.280 nan 0.000 0.549 141 D N 9.461 129.627 120.400 -0.390 0.000 2.441 141 D HA 0.220 4.860 4.640 0.000 0.000 0.231 141 D C -1.943 173.920 176.300 -0.728 0.000 1.073 141 D CA -2.346 51.393 54.000 -0.436 0.000 0.850 141 D CB 1.847 42.561 40.800 -0.143 0.000 1.062 141 D HN 0.399 nan 8.370 nan 0.000 0.524 142 P HA -0.163 nan 4.420 nan 0.000 0.219 142 P C 1.124 178.299 177.300 -0.209 0.000 1.146 142 P CA 0.840 63.649 63.100 -0.486 0.000 0.808 142 P CB 0.249 31.813 31.700 -0.228 0.000 0.779 143 S N -0.826 114.744 115.700 -0.217 0.000 2.489 143 S HA 0.032 4.502 4.470 0.000 0.000 0.228 143 S C 1.729 176.206 174.600 -0.206 0.000 0.995 143 S CA 0.455 58.558 58.200 -0.160 0.000 0.934 143 S CB -0.542 62.575 63.200 -0.138 0.000 0.771 143 S HN 0.214 nan 8.310 nan 0.000 0.522 144 K N -0.539 119.664 120.400 -0.327 0.000 2.370 144 K HA 0.331 4.651 4.320 0.000 0.000 0.194 144 K C -0.892 175.278 176.600 -0.717 0.000 1.070 144 K CA 0.160 56.097 56.287 -0.583 0.000 0.998 144 K CB 0.414 32.391 32.500 -0.872 0.000 0.911 144 K HN 0.335 nan 8.250 nan 0.000 0.533 145 F N 0.402 120.367 119.950 0.024 0.000 2.547 145 F HA 0.356 4.883 4.527 0.000 0.000 0.316 145 F C 0.596 176.509 175.800 0.189 0.000 1.121 145 F CA -1.127 56.955 58.000 0.137 0.000 0.911 145 F CB 1.449 40.607 39.000 0.262 0.000 1.179 145 F HN -0.209 nan 8.300 nan 0.000 0.443 146 N N 0.740 119.640 118.700 0.332 0.000 2.273 146 N HA 0.169 4.909 4.740 0.000 0.000 0.192 146 N C -0.712 174.923 175.510 0.209 0.000 1.132 146 N CA 0.508 53.696 53.050 0.229 0.000 0.887 146 N CB 1.494 40.064 38.487 0.139 0.000 1.048 146 N HN 0.205 nan 8.380 nan 0.000 0.490 147 V N 3.252 123.314 119.914 0.247 0.000 2.444 147 V HA 0.527 4.648 4.120 0.000 0.000 0.294 147 V C 0.029 176.225 176.094 0.170 0.000 1.022 147 V CA -0.841 61.565 62.300 0.178 0.000 0.850 147 V CB 1.925 33.841 31.823 0.155 0.000 0.992 147 V HN 0.050 nan 8.190 nan 0.000 0.426 148 I N 1.437 122.079 120.570 0.120 0.000 3.239 148 I HA 0.915 5.085 4.170 0.000 0.000 0.314 148 I C -0.544 175.601 176.117 0.048 0.000 1.126 148 I CA -0.674 60.682 61.300 0.092 0.000 0.973 148 I CB 2.517 40.650 38.000 0.221 0.000 1.252 148 I HN 0.532 nan 8.210 nan 0.000 0.463 149 S N 1.020 116.723 115.700 0.006 0.000 2.526 149 S HA 0.405 4.875 4.470 0.000 0.000 0.293 149 S C -0.291 174.327 174.600 0.029 0.000 1.092 149 S CA -0.595 57.614 58.200 0.015 0.000 0.980 149 S CB 1.492 64.680 63.200 -0.020 0.000 1.048 149 S HN 0.779 nan 8.310 nan 0.000 0.483 150 N N 2.658 121.399 118.700 0.067 0.000 2.268 150 N HA 0.447 5.187 4.740 0.000 0.000 0.204 150 N C 0.632 176.239 175.510 0.162 0.000 1.124 150 N CA 0.789 53.870 53.050 0.052 0.000 0.838 150 N CB -0.035 38.399 38.487 -0.088 0.000 0.994 150 N HN 1.015 nan 8.380 nan 0.000 0.489 151 A N -0.625 122.277 122.820 0.137 0.000 5.823 151 A HA -0.192 4.128 4.320 0.000 0.000 0.273 151 A C 0.304 178.011 177.584 0.204 0.000 2.094 151 A CA 0.811 52.923 52.037 0.125 0.000 0.713 151 A CB -2.108 16.938 19.000 0.078 0.000 1.132 151 A HN 0.819 nan 8.150 nan 0.000 0.363 152 S N -1.789 113.978 115.700 0.111 0.000 2.689 152 S HA 0.546 5.016 4.470 0.000 0.000 0.306 152 S C 1.307 175.880 174.600 -0.045 0.000 1.104 152 S CA 0.290 58.440 58.200 -0.082 0.000 0.973 152 S CB 1.039 64.195 63.200 -0.073 0.000 1.121 152 S HN 2.417 nan 8.310 nan 0.000 0.523 153 C N -0.133 119.016 119.300 -0.252 0.000 2.425 153 C HA 0.013 4.473 4.460 0.000 0.000 0.277 153 C C 2.475 177.437 174.990 -0.046 0.000 1.280 153 C CA 1.283 60.316 59.018 0.025 0.000 1.744 153 C CB -2.251 25.541 27.740 0.087 0.000 1.989 153 C HN 0.895 nan 8.230 nan 0.000 0.491 154 T N 1.358 115.901 114.554 -0.018 0.000 2.746 154 T HA -0.124 4.226 4.350 0.000 0.000 0.267 154 T C 1.870 176.454 174.700 -0.194 0.000 1.039 154 T CA 2.374 64.387 62.100 -0.145 0.000 1.142 154 T CB -0.712 68.232 68.868 0.127 0.000 0.866 154 T HN 0.690 nan 8.240 nan 0.000 0.444 155 T N 2.395 116.904 114.554 -0.075 0.000 2.788 155 T HA -0.072 4.278 4.350 0.000 0.000 0.268 155 T C 1.948 176.614 174.700 -0.058 0.000 1.044 155 T CA 0.797 62.866 62.100 -0.052 0.000 1.139 155 T CB -0.334 68.529 68.868 -0.008 0.000 0.867 155 T HN 0.399 nan 8.240 nan 0.000 0.454 156 N N 0.316 119.003 118.700 -0.023 0.000 2.381 156 N HA -0.078 4.663 4.740 0.000 0.000 0.182 156 N C 2.054 177.517 175.510 -0.079 0.000 1.025 156 N CA 0.719 53.768 53.050 -0.002 0.000 0.888 156 N CB -0.188 38.361 38.487 0.104 0.000 0.965 156 N HN 0.405 nan 8.380 nan 0.000 0.438 157 C N 0.071 119.230 119.300 -0.236 0.000 2.538 157 C HA 0.126 4.586 4.460 0.000 0.000 0.281 157 C C 2.581 177.465 174.990 -0.176 0.000 1.320 157 C CA -0.035 58.807 59.018 -0.292 0.000 1.714 157 C CB -0.993 26.270 27.740 -0.795 0.000 2.095 157 C HN 0.305 nan 8.230 nan 0.000 0.497 158 L N 2.155 123.271 121.223 -0.178 0.000 2.072 158 L HA 0.205 4.545 4.340 0.000 0.000 0.205 158 L C 2.657 179.487 176.870 -0.068 0.000 1.079 158 L CA 2.415 57.192 54.840 -0.104 0.000 0.752 158 L CB -1.073 40.930 42.059 -0.094 0.000 0.906 158 L HN 0.377 nan 8.230 nan 0.000 0.436 159 A N 0.192 122.976 122.820 -0.060 0.000 1.883 159 A HA -0.129 4.191 4.320 0.000 0.000 0.217 159 A C 0.072 177.631 177.584 -0.041 0.000 1.186 159 A CA 2.073 54.084 52.037 -0.042 0.000 0.624 159 A CB -2.056 16.925 19.000 -0.031 0.000 0.822 159 A HN 0.431 nan 8.150 nan 0.000 0.444 160 P HA -0.120 nan 4.420 nan 0.000 0.216 160 P C 1.698 178.964 177.300 -0.058 0.000 1.153 160 P CA 0.870 63.947 63.100 -0.039 0.000 0.848 160 P CB -0.071 31.616 31.700 -0.022 0.000 0.787 161 L N -0.110 121.076 121.223 -0.062 0.000 2.017 161 L HA -0.095 4.245 4.340 0.000 0.000 0.208 161 L C 2.241 179.065 176.870 -0.075 0.000 1.073 161 L CA 2.183 56.971 54.840 -0.086 0.000 0.745 161 L CB -1.597 40.425 42.059 -0.062 0.000 0.894 161 L HN -0.121 nan 8.230 nan 0.000 0.432 162 A N -0.461 122.328 122.820 -0.051 0.000 1.908 162 A HA -0.287 4.033 4.320 0.000 0.000 0.218 162 A C 2.454 180.015 177.584 -0.039 0.000 1.181 162 A CA 2.068 54.084 52.037 -0.035 0.000 0.627 162 A CB -0.700 18.284 19.000 -0.027 0.000 0.818 162 A HN 0.553 nan 8.150 nan 0.000 0.445 163 K N -0.203 120.169 120.400 -0.047 0.000 2.032 163 K HA -0.136 4.184 4.320 0.000 0.000 0.209 163 K C 1.827 178.382 176.600 -0.075 0.000 1.048 163 K CA 1.787 58.042 56.287 -0.052 0.000 0.927 163 K CB -0.356 32.115 32.500 -0.048 0.000 0.712 163 K HN 0.501 nan 8.250 nan 0.000 0.441 164 I N 1.177 121.692 120.570 -0.092 0.000 2.142 164 I HA -0.300 3.870 4.170 0.000 0.000 0.240 164 I C 2.214 178.249 176.117 -0.136 0.000 1.078 164 I CA 0.851 62.074 61.300 -0.128 0.000 1.343 164 I CB -0.299 37.610 38.000 -0.151 0.000 1.046 164 I HN 0.202 nan 8.210 nan 0.000 0.405 165 I N 0.860 121.388 120.570 -0.069 0.000 2.179 165 I HA -0.299 3.871 4.170 0.000 0.000 0.242 165 I C 2.312 178.442 176.117 0.021 0.000 1.088 165 I CA 1.779 63.106 61.300 0.044 0.000 1.357 165 I CB -1.752 36.294 38.000 0.078 0.000 1.051 165 I HN 0.352 nan 8.210 nan 0.000 0.409 166 N N 1.087 119.779 118.700 -0.013 0.000 2.188 166 N HA -0.178 4.562 4.740 0.000 0.000 0.184 166 N C 1.405 176.878 175.510 -0.062 0.000 1.018 166 N CA 1.364 54.406 53.050 -0.013 0.000 0.858 166 N CB -0.002 38.477 38.487 -0.013 0.000 0.989 166 N HN 0.209 nan 8.380 nan 0.000 0.426 167 D N -0.152 120.185 120.400 -0.105 0.000 2.117 167 D HA -0.086 4.554 4.640 0.000 0.000 0.198 167 D C 1.680 177.852 176.300 -0.213 0.000 0.982 167 D CA 0.909 54.830 54.000 -0.132 0.000 0.828 167 D CB 0.041 40.763 40.800 -0.130 0.000 0.967 167 D HN 0.211 nan 8.370 nan 0.000 0.464 168 K N -0.463 119.712 120.400 -0.375 0.000 2.098 168 K HA 0.044 4.364 4.320 0.000 0.000 0.203 168 K C 1.658 177.806 176.600 -0.754 0.000 1.051 168 K CA 0.653 56.519 56.287 -0.701 0.000 0.957 168 K CB -0.024 31.762 32.500 -1.189 0.000 0.738 168 K HN 0.224 nan 8.250 nan 0.000 0.447 169 F N -0.536 119.398 119.950 -0.027 0.000 2.740 169 F HA 0.321 4.848 4.527 0.000 0.000 0.304 169 F C 0.711 176.507 175.800 -0.008 0.000 1.098 169 F CA -0.001 57.991 58.000 -0.014 0.000 1.258 169 F CB 0.173 39.167 39.000 -0.010 0.000 1.061 169 F HN 0.047 nan 8.300 nan 0.000 0.598 170 G N 2.132 111.001 108.800 0.114 0.000 3.307 170 G HA2 -0.183 3.777 3.960 0.000 0.000 0.686 170 G HA3 -0.183 3.777 3.960 0.000 0.000 0.686 170 G C -0.810 174.144 174.900 0.091 0.000 0.983 170 G CA -0.905 44.238 45.100 0.073 0.000 0.804 170 G HN 0.181 nan 8.290 nan 0.000 0.531 171 I N 3.073 123.680 120.570 0.062 0.000 2.304 171 I HA 0.191 4.361 4.170 0.000 0.000 0.291 171 I C 1.675 177.821 176.117 0.048 0.000 1.018 171 I CA -0.876 60.460 61.300 0.060 0.000 1.260 171 I CB 1.435 39.462 38.000 0.045 0.000 1.390 171 I HN 0.350 nan 8.210 nan 0.000 0.475 172 V N 5.370 125.317 119.914 0.054 0.000 2.346 172 V HA -0.062 4.059 4.120 0.000 0.000 0.244 172 V C 0.631 176.748 176.094 0.037 0.000 1.037 172 V CA 1.301 63.625 62.300 0.040 0.000 1.029 172 V CB -0.572 31.274 31.823 0.038 0.000 0.663 172 V HN 0.922 nan 8.190 nan 0.000 0.454 173 E N -1.085 119.147 120.200 0.053 0.000 2.380 173 E HA 0.571 4.921 4.350 0.000 0.000 0.281 173 E C -0.725 175.919 176.600 0.074 0.000 0.999 173 E CA -0.430 56.000 56.400 0.050 0.000 0.800 173 E CB 1.787 31.512 29.700 0.040 0.000 1.228 173 E HN 0.161 nan 8.360 nan 0.000 0.436 174 G N 1.552 110.385 108.800 0.055 0.000 2.696 174 G HA2 0.606 4.566 3.960 0.000 0.000 0.295 174 G HA3 0.606 4.566 3.960 0.000 0.000 0.295 174 G C -1.594 173.327 174.900 0.034 0.000 1.398 174 G CA -0.850 44.283 45.100 0.054 0.000 0.920 174 G HN 0.374 nan 8.290 nan 0.000 0.492 175 L N 1.676 122.916 121.223 0.028 0.000 2.385 175 L HA 0.673 5.013 4.340 0.000 0.000 0.273 175 L C -0.132 176.730 176.870 -0.014 0.000 0.990 175 L CA -0.738 54.109 54.840 0.011 0.000 0.821 175 L CB 2.361 44.436 42.059 0.026 0.000 1.279 175 L HN 0.501 nan 8.230 nan 0.000 0.412 176 M N 2.264 121.849 119.600 -0.024 0.000 2.535 176 M HA 0.574 5.055 4.480 0.000 0.000 0.314 176 M C -1.478 174.791 176.300 -0.053 0.000 1.153 176 M CA -0.099 55.176 55.300 -0.042 0.000 0.924 176 M CB 2.311 34.885 32.600 -0.043 0.000 1.710 176 M HN 0.514 nan 8.290 nan 0.000 0.451 177 T N 2.194 116.707 114.554 -0.068 0.000 2.879 177 T HA 0.394 4.744 4.350 0.000 0.000 0.290 177 T C -0.969 173.667 174.700 -0.107 0.000 0.993 177 T CA -0.348 61.702 62.100 -0.084 0.000 0.975 177 T CB 1.620 70.444 68.868 -0.075 0.000 0.981 177 T HN 0.713 nan 8.240 nan 0.000 0.439 178 T N 2.708 117.168 114.554 -0.156 0.000 2.792 178 T HA 0.528 4.878 4.350 0.000 0.000 0.280 178 T C -0.499 174.051 174.700 -0.250 0.000 0.990 178 T CA -0.482 61.504 62.100 -0.190 0.000 0.960 178 T CB 0.500 69.222 68.868 -0.243 0.000 0.939 178 T HN 0.323 nan 8.240 nan 0.000 0.439 179 V N 7.267 127.096 119.914 -0.142 0.000 2.353 179 V HA 0.311 4.431 4.120 0.000 0.000 0.264 179 V C 0.265 176.357 176.094 -0.003 0.000 1.049 179 V CA -0.523 61.727 62.300 -0.083 0.000 0.896 179 V CB -0.161 31.625 31.823 -0.062 0.000 1.025 179 V HN 0.906 nan 8.190 nan 0.000 0.475 180 H N 2.471 121.535 119.070 -0.011 0.000 2.473 180 H HA 0.433 4.989 4.556 0.000 0.000 0.327 180 H C 0.587 175.902 175.328 -0.023 0.000 1.105 180 H CA -0.554 55.479 56.048 -0.025 0.000 1.280 180 H CB 1.490 31.254 29.762 0.004 0.000 1.450 180 H HN 0.748 nan 8.280 nan 0.000 0.492 181 S N 2.920 118.666 115.700 0.076 0.000 2.632 181 S HA 0.223 4.693 4.470 0.000 0.000 0.267 181 S C 0.010 174.616 174.600 0.009 0.000 1.276 181 S CA -1.127 57.090 58.200 0.029 0.000 0.998 181 S CB 0.508 63.708 63.200 -0.000 0.000 0.953 181 S HN 0.461 nan 8.310 nan 0.000 0.547 182 L N 0.334 121.561 121.223 0.007 0.000 2.483 182 L HA 0.590 4.930 4.340 0.000 0.000 0.276 182 L C 0.528 177.385 176.870 -0.021 0.000 1.213 182 L CA -0.162 54.678 54.840 0.000 0.000 0.843 182 L CB -0.851 41.211 42.059 0.006 0.000 1.107 182 L HN 0.933 nan 8.230 nan 0.000 0.487 183 T N -1.755 112.786 114.554 -0.021 0.000 2.887 183 T HA 0.735 5.085 4.350 0.000 0.000 0.292 183 T C 0.905 175.598 174.700 -0.013 0.000 1.087 183 T CA -0.411 61.671 62.100 -0.031 0.000 1.009 183 T CB 1.448 70.280 68.868 -0.060 0.000 1.203 183 T HN 0.817 nan 8.240 nan 0.000 0.518 184 A N 1.424 124.238 122.820 -0.011 0.000 1.958 184 A HA -0.182 4.138 4.320 0.000 0.000 0.221 184 A C 2.171 179.756 177.584 0.001 0.000 1.178 184 A CA 1.973 54.010 52.037 0.000 0.000 0.642 184 A CB -1.283 17.718 19.000 0.003 0.000 0.816 184 A HN 0.867 nan 8.150 nan 0.000 0.453 185 N N 0.402 119.100 118.700 -0.003 0.000 2.060 185 N HA -0.168 4.572 4.740 0.000 0.000 0.195 185 N C 1.006 176.522 175.510 0.011 0.000 1.028 185 N CA 1.175 54.226 53.050 0.003 0.000 0.861 185 N CB -0.512 37.976 38.487 0.002 0.000 1.029 185 N HN 0.719 nan 8.380 nan 0.000 0.428 186 Q N 0.300 120.108 119.800 0.013 0.000 2.793 186 Q HA 0.261 4.601 4.340 0.000 0.000 0.220 186 Q C -0.092 175.917 176.000 0.015 0.000 1.123 186 Q CA 0.350 56.164 55.803 0.019 0.000 1.073 186 Q CB 0.614 29.364 28.738 0.020 0.000 1.315 186 Q HN 0.225 nan 8.270 nan 0.000 0.619 187 L N -0.398 120.835 121.223 0.016 0.000 2.370 187 L HA 0.262 4.602 4.340 0.000 0.000 0.266 187 L C 1.213 178.089 176.870 0.010 0.000 1.002 187 L CA -0.544 54.303 54.840 0.011 0.000 0.818 187 L CB 1.944 44.008 42.059 0.008 0.000 1.325 187 L HN 0.835 nan 8.230 nan 0.000 0.418 188 T N -1.697 112.862 114.554 0.008 0.000 2.995 188 T HA 0.024 4.374 4.350 0.000 0.000 0.269 188 T C 0.453 175.156 174.700 0.005 0.000 1.091 188 T CA 0.757 62.861 62.100 0.008 0.000 1.128 188 T CB -0.218 68.654 68.868 0.008 0.000 0.891 188 T HN 0.419 nan 8.240 nan 0.000 0.492 189 V N -2.112 117.803 119.914 0.002 0.000 3.078 189 V HA 0.615 4.735 4.120 0.000 0.000 0.311 189 V C -1.637 174.454 176.094 -0.006 0.000 1.138 189 V CA -1.631 60.668 62.300 -0.002 0.000 1.007 189 V CB 1.757 33.577 31.823 -0.006 0.000 1.045 189 V HN -0.091 nan 8.190 nan 0.000 0.432 190 D N 1.950 122.344 120.400 -0.009 0.000 2.412 190 D HA 0.569 5.209 4.640 0.000 0.000 0.257 190 D C 0.455 176.738 176.300 -0.028 0.000 1.217 190 D CA 1.946 55.937 54.000 -0.017 0.000 0.897 190 D CB 0.816 41.603 40.800 -0.020 0.000 1.132 190 D HN 1.258 nan 8.370 nan 0.000 0.493 191 G N 1.930 110.711 108.800 -0.033 0.000 2.495 191 G HA2 0.444 4.404 3.960 0.000 0.000 0.294 191 G HA3 0.444 4.404 3.960 0.000 0.000 0.294 191 G C -2.978 171.893 174.900 -0.049 0.000 1.397 191 G CA -1.032 44.042 45.100 -0.044 0.000 0.790 191 G HN 0.263 nan 8.290 nan 0.000 0.486 192 P HA 0.259 nan 4.420 nan 0.000 0.265 192 P C -0.061 177.235 177.300 -0.007 0.000 1.193 192 P CA 0.242 63.313 63.100 -0.047 0.000 0.765 192 P CB 1.081 32.753 31.700 -0.047 0.000 0.823 193 S N 2.289 118.005 115.700 0.027 0.000 2.586 193 S HA 0.143 4.613 4.470 0.000 0.000 0.274 193 S C 0.404 175.030 174.600 0.043 0.000 1.281 193 S CA -0.726 57.504 58.200 0.050 0.000 1.035 193 S CB 0.586 63.845 63.200 0.099 0.000 0.962 193 S HN 0.399 nan 8.310 nan 0.000 0.512 194 K N 1.465 121.881 120.400 0.027 0.000 2.250 194 K HA 0.218 4.538 4.320 0.000 0.000 0.277 194 K C 1.050 177.666 176.600 0.026 0.000 1.091 194 K CA 0.688 56.984 56.287 0.015 0.000 1.046 194 K CB -0.943 31.556 32.500 -0.001 0.000 0.982 194 K HN 0.945 nan 8.250 nan 0.000 0.429 195 G N 2.546 111.366 108.800 0.034 0.000 2.253 195 G HA2 -0.219 3.742 3.960 0.000 0.000 0.209 195 G HA3 -0.219 3.742 3.960 0.000 0.000 0.209 195 G C 0.659 175.604 174.900 0.076 0.000 0.997 195 G CA -0.118 45.007 45.100 0.043 0.000 0.640 195 G HN 1.184 nan 8.290 nan 0.000 0.496 196 G N 0.146 109.009 108.800 0.106 0.000 2.233 196 G HA2 -0.344 3.616 3.960 0.000 0.000 0.270 196 G HA3 -0.344 3.616 3.960 0.000 0.000 0.270 196 G C 1.051 176.109 174.900 0.264 0.000 1.011 196 G CA 1.934 47.151 45.100 0.195 0.000 0.762 196 G HN 0.861 nan 8.290 nan 0.000 0.511 197 K N -0.728 119.763 120.400 0.151 0.000 2.078 197 K HA 0.038 4.358 4.320 0.000 0.000 0.203 197 K C 0.563 177.167 176.600 0.006 0.000 1.043 197 K CA 0.519 56.838 56.287 0.054 0.000 0.960 197 K CB 0.172 32.682 32.500 0.017 0.000 0.761 197 K HN 0.250 nan 8.250 nan 0.000 0.448 198 D N 0.042 120.490 120.400 0.079 0.000 2.456 198 D HA -0.003 4.637 4.640 0.000 0.000 0.219 198 D C 0.309 176.746 176.300 0.229 0.000 1.126 198 D CA -0.311 53.733 54.000 0.073 0.000 0.890 198 D CB 0.341 41.172 40.800 0.052 0.000 1.025 198 D HN 0.085 nan 8.370 nan 0.000 0.511 199 W N 3.230 124.531 121.300 0.002 0.000 2.363 199 W HA -0.066 4.594 4.660 0.000 0.000 0.296 199 W C 2.054 178.574 176.519 0.003 0.000 1.212 199 W CA 0.213 57.559 57.345 0.002 0.000 1.260 199 W CB -0.589 28.872 29.460 0.002 0.000 1.131 199 W HN 0.450 nan 8.180 nan 0.000 0.530 200 R N 0.161 120.798 120.500 0.229 0.000 2.081 200 R HA -0.081 4.259 4.340 0.000 0.000 0.235 200 R C 2.314 178.672 176.300 0.097 0.000 1.131 200 R CA 1.661 57.840 56.100 0.132 0.000 0.960 200 R CB -1.126 29.226 30.300 0.087 0.000 0.856 200 R HN 0.079 nan 8.270 nan 0.000 0.436 201 A N 0.852 123.729 122.820 0.094 0.000 2.076 201 A HA -0.088 4.232 4.320 0.000 0.000 0.220 201 A C 2.182 179.803 177.584 0.062 0.000 1.160 201 A CA 1.669 53.748 52.037 0.069 0.000 0.653 201 A CB -0.687 18.351 19.000 0.064 0.000 0.801 201 A HN 0.483 nan 8.150 nan 0.000 0.455 202 G N -1.202 107.642 108.800 0.074 0.000 2.880 202 G HA2 0.096 4.056 3.960 0.000 0.000 0.209 202 G HA3 0.096 4.056 3.960 0.000 0.000 0.209 202 G C 0.802 175.719 174.900 0.028 0.000 1.157 202 G CA -0.435 44.692 45.100 0.046 0.000 0.779 202 G HN 0.280 nan 8.290 nan 0.000 0.539 203 R N -0.125 120.398 120.500 0.037 0.000 2.641 203 R HA 0.119 4.459 4.340 0.000 0.000 0.269 203 R C 0.172 176.484 176.300 0.020 0.000 1.074 203 R CA -0.823 55.292 56.100 0.025 0.000 1.133 203 R CB 0.267 30.588 30.300 0.034 0.000 1.029 203 R HN 0.059 nan 8.270 nan 0.000 0.488 204 C N 2.434 121.742 119.300 0.013 0.000 2.255 204 C HA -0.006 4.455 4.460 0.000 0.000 0.401 204 C C 1.925 176.924 174.990 0.016 0.000 1.529 204 C CA 0.263 59.288 59.018 0.011 0.000 1.418 204 C CB -1.493 26.251 27.740 0.007 0.000 2.522 204 C HN 0.782 nan 8.230 nan 0.000 0.616 205 A N 4.961 127.791 122.820 0.016 0.000 2.014 205 A HA 0.132 4.452 4.320 0.000 0.000 0.218 205 A C 2.250 179.844 177.584 0.017 0.000 1.163 205 A CA 1.570 53.619 52.037 0.019 0.000 0.652 205 A CB -0.781 18.230 19.000 0.019 0.000 0.808 205 A HN 1.196 nan 8.150 nan 0.000 0.449 206 G N 0.699 109.507 108.800 0.013 0.000 2.471 206 G HA2 -0.185 3.775 3.960 0.000 0.000 0.219 206 G HA3 -0.185 3.775 3.960 0.000 0.000 0.219 206 G C 0.905 175.812 174.900 0.012 0.000 1.125 206 G CA 1.133 46.240 45.100 0.011 0.000 0.775 206 G HN 0.729 nan 8.290 nan 0.000 0.548 207 N N -0.779 117.928 118.700 0.012 0.000 2.305 207 N HA 0.095 4.835 4.740 0.000 0.000 0.248 207 N C -0.671 174.847 175.510 0.013 0.000 1.290 207 N CA -0.406 52.651 53.050 0.011 0.000 0.873 207 N CB 0.129 38.621 38.487 0.009 0.000 1.261 207 N HN 0.009 nan 8.380 nan 0.000 0.504 208 N N 0.701 119.411 118.700 0.016 0.000 2.240 208 N HA 0.452 5.192 4.740 0.000 0.000 0.302 208 N C -0.925 174.598 175.510 0.021 0.000 1.106 208 N CA -0.423 52.638 53.050 0.019 0.000 0.778 208 N CB 2.474 40.974 38.487 0.021 0.000 1.431 208 N HN 0.046 nan 8.380 nan 0.000 0.479 209 I N 2.329 122.910 120.570 0.019 0.000 2.315 209 I HA 0.376 4.546 4.170 0.000 0.000 0.291 209 I C -0.147 175.982 176.117 0.021 0.000 1.006 209 I CA -0.367 60.944 61.300 0.019 0.000 1.265 209 I CB 0.857 38.865 38.000 0.014 0.000 1.387 209 I HN 0.254 nan 8.210 nan 0.000 0.475 210 I N 8.582 129.167 120.570 0.025 0.000 2.411 210 I HA 0.329 4.499 4.170 0.000 0.000 0.284 210 I C -2.400 173.732 176.117 0.025 0.000 1.012 210 I CA -2.034 59.283 61.300 0.029 0.000 1.119 210 I CB 1.697 39.720 38.000 0.038 0.000 1.261 210 I HN 0.210 nan 8.210 nan 0.000 0.448 211 P HA 0.230 nan 4.420 nan 0.000 0.269 211 P C -0.683 176.626 177.300 0.015 0.000 1.209 211 P CA 0.048 63.154 63.100 0.009 0.000 0.776 211 P CB 0.917 32.621 31.700 0.007 0.000 0.876 212 A N 1.765 124.589 122.820 0.007 0.000 2.602 212 A HA 0.688 5.008 4.320 0.000 0.000 0.290 212 A C -0.778 176.809 177.584 0.003 0.000 1.114 212 A CA -0.413 51.634 52.037 0.016 0.000 0.683 212 A CB 0.969 19.994 19.000 0.043 0.000 1.281 212 A HN 0.341 nan 8.150 nan 0.000 0.416 213 S N -0.245 115.461 115.700 0.009 0.000 2.654 213 S HA 0.879 5.349 4.470 0.000 0.000 0.283 213 S C -0.491 174.119 174.600 0.016 0.000 1.180 213 S CA -0.307 57.894 58.200 0.002 0.000 1.021 213 S CB 1.494 64.691 63.200 -0.005 0.000 1.018 213 S HN 0.830 nan 8.310 nan 0.000 0.532 214 T N 0.582 115.141 114.554 0.008 0.000 3.097 214 T HA 0.445 4.795 4.350 0.000 0.000 0.332 214 T C 0.579 175.283 174.700 0.006 0.000 1.269 214 T CA -0.736 61.377 62.100 0.021 0.000 1.076 214 T CB 1.580 70.464 68.868 0.027 0.000 1.209 214 T HN 0.679 nan 8.240 nan 0.000 0.474 215 G N 0.304 109.109 108.800 0.008 0.000 3.233 215 G HA2 0.399 4.359 3.960 0.000 0.000 0.234 215 G HA3 0.399 4.359 3.960 0.000 0.000 0.234 215 G C 1.400 176.297 174.900 -0.005 0.000 1.137 215 G CA 0.411 45.510 45.100 -0.002 0.000 0.763 215 G HN 0.859 nan 8.290 nan 0.000 0.549 216 A N 1.298 124.118 122.820 -0.000 0.000 1.908 216 A HA 0.143 4.464 4.320 0.000 0.000 0.218 216 A C 2.751 180.324 177.584 -0.019 0.000 1.181 216 A CA 2.245 54.277 52.037 -0.008 0.000 0.627 216 A CB -0.618 18.380 19.000 -0.003 0.000 0.818 216 A HN 0.713 nan 8.150 nan 0.000 0.445 217 A N -0.490 122.318 122.820 -0.020 0.000 1.902 217 A HA -0.159 4.161 4.320 0.000 0.000 0.217 217 A C 2.137 179.711 177.584 -0.017 0.000 1.181 217 A CA 1.779 53.803 52.037 -0.021 0.000 0.623 217 A CB -0.377 18.611 19.000 -0.020 0.000 0.818 217 A HN 0.530 nan 8.150 nan 0.000 0.443 218 K N -0.551 119.840 120.400 -0.015 0.000 2.167 218 K HA 0.069 4.389 4.320 0.000 0.000 0.203 218 K C 2.264 178.853 176.600 -0.018 0.000 1.052 218 K CA 0.818 57.096 56.287 -0.014 0.000 0.956 218 K CB -0.231 32.262 32.500 -0.012 0.000 0.735 218 K HN 0.434 nan 8.250 nan 0.000 0.451 219 A N 1.189 123.997 122.820 -0.020 0.000 1.933 219 A HA -0.113 4.207 4.320 0.000 0.000 0.218 219 A C 2.287 179.853 177.584 -0.029 0.000 1.175 219 A CA 1.219 53.241 52.037 -0.026 0.000 0.628 219 A CB -0.582 18.404 19.000 -0.023 0.000 0.814 219 A HN 0.057 nan 8.150 nan 0.000 0.444 220 V N -0.069 119.829 119.914 -0.026 0.000 2.469 220 V HA -0.191 3.929 4.120 0.000 0.000 0.251 220 V C 2.652 178.732 176.094 -0.022 0.000 1.064 220 V CA 1.810 64.094 62.300 -0.026 0.000 1.066 220 V CB -1.199 30.608 31.823 -0.026 0.000 0.667 220 V HN 0.634 nan 8.190 nan 0.000 0.461 221 G N -0.691 108.097 108.800 -0.020 0.000 2.534 221 G HA2 -0.157 3.803 3.960 0.000 0.000 0.217 221 G HA3 -0.157 3.803 3.960 0.000 0.000 0.217 221 G C 1.628 176.517 174.900 -0.018 0.000 1.128 221 G CA 0.413 45.503 45.100 -0.016 0.000 0.784 221 G HN 0.499 nan 8.290 nan 0.000 0.542 222 K N -0.363 120.020 120.400 -0.027 0.000 2.244 222 K HA 0.174 4.495 4.320 0.000 0.000 0.200 222 K C 2.376 178.950 176.600 -0.043 0.000 1.052 222 K CA 0.160 56.425 56.287 -0.036 0.000 0.980 222 K CB 0.148 32.618 32.500 -0.049 0.000 0.838 222 K HN 0.136 nan 8.250 nan 0.000 0.481 223 V N 1.800 121.688 119.914 -0.044 0.000 2.548 223 V HA -0.075 4.045 4.120 0.000 0.000 0.249 223 V C 1.110 177.195 176.094 -0.016 0.000 1.055 223 V CA 1.216 63.493 62.300 -0.038 0.000 1.065 223 V CB -0.158 31.644 31.823 -0.034 0.000 0.681 223 V HN 0.217 nan 8.190 nan 0.000 0.462 224 I N 0.192 120.753 120.570 -0.015 0.000 2.595 224 I HA 0.227 4.397 4.170 0.000 0.000 0.275 224 I C -1.851 174.261 176.117 -0.008 0.000 1.092 224 I CA -1.572 59.722 61.300 -0.010 0.000 1.145 224 I CB 1.703 39.694 38.000 -0.014 0.000 1.276 224 I HN 0.085 nan 8.210 nan 0.000 0.497 225 P HA -0.285 nan 4.420 nan 0.000 0.218 225 P C 1.665 178.964 177.300 -0.002 0.000 1.154 225 P CA 1.585 64.684 63.100 -0.002 0.000 0.872 225 P CB 0.325 32.028 31.700 0.004 0.000 0.790 226 A N -1.211 121.608 122.820 -0.002 0.000 2.076 226 A HA -0.143 4.177 4.320 0.000 0.000 0.220 226 A C 1.926 179.509 177.584 -0.001 0.000 1.160 226 A CA 1.319 53.355 52.037 -0.002 0.000 0.653 226 A CB -1.409 17.588 19.000 -0.004 0.000 0.801 226 A HN 0.201 nan 8.150 nan 0.000 0.455 227 L N -0.581 120.640 121.223 -0.003 0.000 2.607 227 L HA 0.091 4.431 4.340 0.000 0.000 0.228 227 L C 0.583 177.451 176.870 -0.003 0.000 1.123 227 L CA -0.412 54.427 54.840 -0.002 0.000 0.890 227 L CB -0.500 41.556 42.059 -0.005 0.000 1.103 227 L HN 0.358 nan 8.230 nan 0.000 0.468 228 N N 1.195 119.893 118.700 -0.003 0.000 2.411 228 N HA 0.114 4.854 4.740 0.000 0.000 0.261 228 N C 1.222 176.731 175.510 -0.001 0.000 1.248 228 N CA 1.359 54.407 53.050 -0.004 0.000 0.885 228 N CB 0.651 39.136 38.487 -0.003 0.000 1.062 228 N HN 0.300 nan 8.380 nan 0.000 0.471 229 G N 3.135 111.934 108.800 -0.002 0.000 2.179 229 G HA2 -0.311 3.649 3.960 0.000 0.000 0.260 229 G HA3 -0.311 3.649 3.960 0.000 0.000 0.260 229 G C 0.784 175.685 174.900 0.002 0.000 0.977 229 G CA 0.594 45.694 45.100 -0.000 0.000 0.641 229 G HN 0.644 nan 8.290 nan 0.000 0.533 230 K N -0.606 119.796 120.400 0.003 0.000 2.353 230 K HA 0.482 4.802 4.320 0.000 0.000 0.195 230 K C 0.542 177.149 176.600 0.010 0.000 1.031 230 K CA 0.251 56.543 56.287 0.009 0.000 1.079 230 K CB 0.459 32.965 32.500 0.011 0.000 0.857 230 K HN 0.396 nan 8.250 nan 0.000 0.535 231 L N -0.320 120.905 121.223 0.004 0.000 2.422 231 L HA 0.442 4.782 4.340 0.000 0.000 0.264 231 L C -0.440 176.428 176.870 -0.002 0.000 0.984 231 L CA -0.764 54.078 54.840 0.002 0.000 0.819 231 L CB 2.365 44.422 42.059 -0.004 0.000 1.330 231 L HN -0.218 nan 8.230 nan 0.000 0.410 232 T N 0.381 114.933 114.554 -0.003 0.000 2.821 232 T HA 0.870 5.220 4.350 0.000 0.000 0.306 232 T C -0.913 173.780 174.700 -0.012 0.000 1.313 232 T CA 0.071 62.166 62.100 -0.007 0.000 1.012 232 T CB 2.159 71.025 68.868 -0.005 0.000 1.298 232 T HN 0.974 nan 8.240 nan 0.000 0.502 233 G N 1.148 109.938 108.800 -0.017 0.000 2.488 233 G HA2 0.622 4.582 3.960 0.000 0.000 0.301 233 G HA3 0.622 4.582 3.960 0.000 0.000 0.301 233 G C -1.549 173.334 174.900 -0.029 0.000 1.339 233 G CA -0.333 44.752 45.100 -0.025 0.000 0.803 233 G HN 1.029 nan 8.290 nan 0.000 0.482 234 M N -1.449 118.126 119.600 -0.042 0.000 3.079 234 M HA 0.945 5.425 4.480 0.000 0.000 0.277 234 M C -0.472 175.780 176.300 -0.080 0.000 1.317 234 M CA -0.896 54.377 55.300 -0.046 0.000 0.793 234 M CB 1.536 34.115 32.600 -0.035 0.000 1.690 234 M HN 1.639 nan 8.290 nan 0.000 0.451 235 A N 0.473 123.244 122.820 -0.082 0.000 2.430 235 A HA 0.981 5.301 4.320 0.000 0.000 0.300 235 A C -1.335 176.199 177.584 -0.084 0.000 1.124 235 A CA -0.830 51.119 52.037 -0.147 0.000 0.766 235 A CB 1.456 20.346 19.000 -0.182 0.000 1.328 235 A HN 0.845 nan 8.150 nan 0.000 0.424 236 I N 1.258 121.772 120.570 -0.093 0.000 2.497 236 I HA 0.298 4.468 4.170 0.000 0.000 0.284 236 I C -0.302 175.815 176.117 0.000 0.000 1.060 236 I CA -0.357 60.923 61.300 -0.034 0.000 1.071 236 I CB 1.856 39.834 38.000 -0.036 0.000 1.216 236 I HN 0.654 nan 8.210 nan 0.000 0.442 237 R N 5.171 125.693 120.500 0.037 0.000 2.308 237 R HA 0.603 4.943 4.340 0.000 0.000 0.305 237 R C -0.502 175.826 176.300 0.046 0.000 1.053 237 R CA -0.509 55.632 56.100 0.068 0.000 0.957 237 R CB 1.715 32.059 30.300 0.073 0.000 1.022 237 R HN 0.487 nan 8.270 nan 0.000 0.461 238 V N -0.043 119.901 119.914 0.050 0.000 3.001 238 V HA 0.521 4.641 4.120 0.000 0.000 0.314 238 V C -2.394 173.722 176.094 0.036 0.000 1.099 238 V CA -2.534 59.789 62.300 0.038 0.000 0.989 238 V CB 2.136 33.981 31.823 0.037 0.000 1.040 238 V HN 0.666 nan 8.190 nan 0.000 0.434 239 P HA 0.204 nan 4.420 nan 0.000 0.226 239 P C -0.074 177.238 177.300 0.021 0.000 1.783 239 P CA 0.352 63.466 63.100 0.022 0.000 0.980 239 P CB -0.741 30.970 31.700 0.018 0.000 1.967 240 T N -1.793 112.775 114.554 0.023 0.000 2.876 240 T HA 0.421 4.772 4.350 0.000 0.000 0.289 240 T C -1.882 172.823 174.700 0.007 0.000 1.014 240 T CA -2.312 59.800 62.100 0.020 0.000 0.986 240 T CB 2.180 71.070 68.868 0.037 0.000 1.021 240 T HN -0.148 nan 8.240 nan 0.000 0.458 241 P HA -0.007 nan 4.420 nan 0.000 0.215 241 P C 0.049 177.329 177.300 -0.033 0.000 1.153 241 P CA 1.329 64.414 63.100 -0.024 0.000 0.853 241 P CB 0.094 31.770 31.700 -0.039 0.000 0.788 242 D N -2.847 117.537 120.400 -0.028 0.000 2.622 242 D HA 0.388 5.028 4.640 0.000 0.000 0.255 242 D C -1.570 174.733 176.300 0.005 0.000 1.246 242 D CA -0.565 53.421 54.000 -0.024 0.000 0.795 242 D CB 1.537 42.307 40.800 -0.051 0.000 1.369 242 D HN -0.186 nan 8.370 nan 0.000 0.425 243 V N 0.469 120.382 119.914 -0.003 0.000 3.345 243 V HA 0.031 4.151 4.120 0.000 0.000 0.481 243 V C -0.448 175.629 176.094 -0.029 0.000 0.682 243 V CA 0.336 62.643 62.300 0.011 0.000 2.024 243 V CB -1.129 30.767 31.823 0.121 0.000 2.475 243 V HN 0.661 nan 8.190 nan 0.000 0.501 244 S N 2.406 117.943 115.700 -0.273 0.000 2.745 244 S HA 0.941 5.411 4.470 0.000 0.000 0.306 244 S C -0.479 173.964 174.600 -0.261 0.000 1.137 244 S CA -0.273 57.735 58.200 -0.320 0.000 0.900 244 S CB 2.556 65.440 63.200 -0.526 0.000 1.176 244 S HN 1.661 nan 8.310 nan 0.000 0.520 245 V N 1.130 120.968 119.914 -0.126 0.000 2.888 245 V HA 0.655 4.776 4.120 0.000 0.000 0.309 245 V C -1.489 174.600 176.094 -0.009 0.000 1.114 245 V CA -0.483 61.717 62.300 -0.168 0.000 0.940 245 V CB 1.980 33.352 31.823 -0.753 0.000 1.021 245 V HN 0.666 nan 8.190 nan 0.000 0.426 246 V N 4.907 124.826 119.914 0.008 0.000 2.472 246 V HA 0.527 4.647 4.120 0.000 0.000 0.290 246 V C -0.591 175.434 176.094 -0.114 0.000 1.037 246 V CA -0.329 61.957 62.300 -0.023 0.000 0.908 246 V CB 1.790 33.601 31.823 -0.020 0.000 0.985 246 V HN 0.936 nan 8.190 nan 0.000 0.454 247 D N 4.664 125.000 120.400 -0.105 0.000 2.461 247 D HA 0.299 4.939 4.640 0.000 0.000 0.240 247 D C -1.091 175.160 176.300 -0.082 0.000 1.094 247 D CA -0.399 53.533 54.000 -0.113 0.000 0.868 247 D CB 1.550 42.277 40.800 -0.121 0.000 1.062 247 D HN 0.340 nan 8.370 nan 0.000 0.530 248 L N 3.598 124.783 121.223 -0.063 0.000 2.280 248 L HA 0.492 4.832 4.340 0.000 0.000 0.287 248 L C -0.674 176.153 176.870 -0.072 0.000 1.023 248 L CA -0.090 54.720 54.840 -0.050 0.000 0.819 248 L CB 1.612 43.658 42.059 -0.022 0.000 1.212 248 L HN 0.167 nan 8.230 nan 0.000 0.420 249 T N 5.254 119.756 114.554 -0.088 0.000 2.753 249 T HA 0.541 4.892 4.350 0.000 0.000 0.297 249 T C -0.432 174.220 174.700 -0.079 0.000 0.981 249 T CA -0.335 61.666 62.100 -0.165 0.000 0.956 249 T CB 0.040 68.797 68.868 -0.186 0.000 0.936 249 T HN 0.814 nan 8.240 nan 0.000 0.463 250 C N 2.340 121.590 119.300 -0.083 0.000 2.994 250 C HA 0.901 5.361 4.460 0.000 0.000 0.304 250 C C -0.679 174.428 174.990 0.195 0.000 1.273 250 C CA -1.473 57.586 59.018 0.069 0.000 1.537 250 C CB 1.241 29.010 27.740 0.047 0.000 2.001 250 C HN 0.701 nan 8.230 nan 0.000 0.471 251 K N 1.540 122.093 120.400 0.255 0.000 2.211 251 K HA 0.752 5.072 4.320 0.000 0.000 0.275 251 K C -0.977 175.703 176.600 0.134 0.000 1.024 251 K CA -0.407 56.032 56.287 0.253 0.000 0.887 251 K CB 0.288 32.877 32.500 0.149 0.000 1.084 251 K HN 0.801 nan 8.250 nan 0.000 0.463 252 L N 3.493 124.783 121.223 0.111 0.000 2.343 252 L HA 0.487 4.827 4.340 0.000 0.000 0.275 252 L C 1.001 177.916 176.870 0.075 0.000 1.056 252 L CA -0.701 54.192 54.840 0.089 0.000 0.804 252 L CB 1.779 43.873 42.059 0.059 0.000 1.203 252 L HN 0.868 nan 8.230 nan 0.000 0.440 253 A N 2.035 124.904 122.820 0.083 0.000 2.072 253 A HA 0.031 4.351 4.320 0.000 0.000 0.216 253 A C 0.829 178.453 177.584 0.068 0.000 1.156 253 A CA 0.849 52.924 52.037 0.063 0.000 0.701 253 A CB 0.034 19.067 19.000 0.056 0.000 0.816 253 A HN 0.680 nan 8.150 nan 0.000 0.458 254 K N 0.761 121.221 120.400 0.100 0.000 2.378 254 K HA 0.408 4.728 4.320 0.000 0.000 0.252 254 K C -3.043 173.597 176.600 0.066 0.000 0.931 254 K CA -2.582 53.768 56.287 0.105 0.000 0.794 254 K CB 2.092 34.697 32.500 0.176 0.000 1.181 254 K HN -0.029 nan 8.250 nan 0.000 0.425 255 P HA 0.130 nan 4.420 nan 0.000 0.269 255 P C -1.393 175.843 177.300 -0.107 0.000 1.209 255 P CA -0.232 62.852 63.100 -0.027 0.000 0.776 255 P CB 1.144 32.840 31.700 -0.007 0.000 0.876 256 A N 1.458 124.149 122.820 -0.214 0.000 2.582 256 A HA 0.528 4.848 4.320 0.000 0.000 0.297 256 A C -0.175 177.249 177.584 -0.267 0.000 1.059 256 A CA -0.523 51.283 52.037 -0.385 0.000 0.705 256 A CB 0.667 18.985 19.000 -1.138 0.000 1.279 256 A HN 0.579 nan 8.150 nan 0.000 0.404 257 S N 1.542 117.137 115.700 -0.175 0.000 2.693 257 S HA 0.579 5.049 4.470 0.000 0.000 0.276 257 S C 1.016 175.574 174.600 -0.070 0.000 1.192 257 S CA -0.658 57.487 58.200 -0.090 0.000 0.994 257 S CB 0.430 63.608 63.200 -0.036 0.000 1.012 257 S HN 0.603 nan 8.310 nan 0.000 0.550 258 I N 0.662 121.223 120.570 -0.015 0.000 2.361 258 I HA -0.099 4.072 4.170 0.000 0.000 0.251 258 I C 2.593 178.787 176.117 0.128 0.000 1.133 258 I CA 1.550 62.883 61.300 0.055 0.000 1.413 258 I CB -1.615 36.400 38.000 0.025 0.000 1.073 258 I HN 0.840 nan 8.210 nan 0.000 0.424 259 E N 1.563 121.812 120.200 0.082 0.000 2.077 259 E HA -0.212 4.139 4.350 0.000 0.000 0.193 259 E C 2.037 178.752 176.600 0.192 0.000 0.989 259 E CA 1.530 58.011 56.400 0.134 0.000 0.800 259 E CB -0.055 29.688 29.700 0.072 0.000 0.746 259 E HN 0.508 nan 8.360 nan 0.000 0.452 260 E N -0.185 120.084 120.200 0.116 0.000 2.106 260 E HA -0.110 4.240 4.350 0.000 0.000 0.192 260 E C 2.265 179.008 176.600 0.239 0.000 0.984 260 E CA 1.071 57.563 56.400 0.153 0.000 0.806 260 E CB -0.147 29.619 29.700 0.110 0.000 0.750 260 E HN 0.351 nan 8.360 nan 0.000 0.458 261 I N 0.574 121.234 120.570 0.150 0.000 2.226 261 I HA -0.287 3.883 4.170 0.000 0.000 0.245 261 I C 2.440 178.654 176.117 0.162 0.000 1.100 261 I CA 1.065 62.488 61.300 0.206 0.000 1.374 261 I CB -0.248 37.813 38.000 0.102 0.000 1.057 261 I HN 0.138 nan 8.210 nan 0.000 0.413 262 Y N 1.815 122.219 120.300 0.172 0.000 2.128 262 Y HA -0.306 4.244 4.550 0.000 0.000 0.284 262 Y C 2.672 178.568 175.900 -0.006 0.000 1.154 262 Y CA 1.648 59.864 58.100 0.193 0.000 1.149 262 Y CB -0.289 38.293 38.460 0.203 0.000 0.976 262 Y HN 0.137 nan 8.280 nan 0.000 0.505 263 Q N 0.232 119.995 119.800 -0.062 0.000 2.124 263 Q HA -0.154 4.186 4.340 0.000 0.000 0.202 263 Q C 2.562 178.431 176.000 -0.217 0.000 0.977 263 Q CA 1.454 57.137 55.803 -0.199 0.000 0.850 263 Q CB -0.906 27.823 28.738 -0.014 0.000 0.901 263 Q HN 0.641 nan 8.270 nan 0.000 0.429 264 A N 0.278 123.036 122.820 -0.104 0.000 1.902 264 A HA -0.124 4.196 4.320 0.000 0.000 0.217 264 A C 2.443 179.894 177.584 -0.221 0.000 1.181 264 A CA 1.544 53.498 52.037 -0.139 0.000 0.623 264 A CB -0.652 18.293 19.000 -0.091 0.000 0.818 264 A HN 0.213 nan 8.150 nan 0.000 0.443 265 V N 0.126 119.867 119.914 -0.290 0.000 2.427 265 V HA -0.254 3.867 4.120 0.000 0.000 0.248 265 V C 2.519 178.400 176.094 -0.356 0.000 1.051 265 V CA 2.346 64.450 62.300 -0.327 0.000 1.048 265 V CB -0.620 30.940 31.823 -0.438 0.000 0.666 265 V HN 0.675 nan 8.190 nan 0.000 0.456 266 K N -0.117 119.916 120.400 -0.611 0.000 2.026 266 K HA -0.210 4.110 4.320 0.000 0.000 0.208 266 K C 2.211 178.610 176.600 -0.335 0.000 1.048 266 K CA 1.593 57.403 56.287 -0.795 0.000 0.929 266 K CB -0.073 31.819 32.500 -1.014 0.000 0.713 266 K HN 0.415 nan 8.250 nan 0.000 0.439 267 E N 0.534 120.582 120.200 -0.253 0.000 2.038 267 E HA -0.211 4.139 4.350 0.000 0.000 0.195 267 E C 2.014 178.557 176.600 -0.095 0.000 1.000 267 E CA 1.439 57.754 56.400 -0.140 0.000 0.803 267 E CB -0.562 29.062 29.700 -0.126 0.000 0.750 267 E HN 0.443 nan 8.360 nan 0.000 0.448 268 A N 1.168 123.922 122.820 -0.110 0.000 1.908 268 A HA -0.198 4.122 4.320 0.000 0.000 0.218 268 A C 2.442 180.014 177.584 -0.019 0.000 1.181 268 A CA 2.217 54.212 52.037 -0.070 0.000 0.627 268 A CB -0.758 18.187 19.000 -0.091 0.000 0.818 268 A HN 0.279 nan 8.150 nan 0.000 0.445 269 S N -0.197 115.505 115.700 0.003 0.000 2.399 269 S HA -0.153 4.318 4.470 0.000 0.000 0.231 269 S C 1.411 176.089 174.600 0.130 0.000 1.022 269 S CA 1.654 59.916 58.200 0.103 0.000 0.983 269 S CB -0.580 62.769 63.200 0.248 0.000 0.803 269 S HN 0.743 nan 8.310 nan 0.000 0.480 270 N N -0.284 118.470 118.700 0.090 0.000 2.280 270 N HA 0.278 5.018 4.740 0.000 0.000 0.192 270 N C 0.761 176.297 175.510 0.043 0.000 1.109 270 N CA 0.174 53.276 53.050 0.086 0.000 0.855 270 N CB 0.719 39.253 38.487 0.078 0.000 0.974 270 N HN 0.396 nan 8.380 nan 0.000 0.482 271 G N 1.091 109.906 108.800 0.024 0.000 3.267 271 G HA2 0.120 4.080 3.960 0.000 0.000 0.200 271 G HA3 0.120 4.080 3.960 0.000 0.000 0.200 271 G C -1.473 173.431 174.900 0.007 0.000 1.603 271 G CA -0.146 44.958 45.100 0.007 0.000 0.753 271 G HN -0.092 nan 8.290 nan 0.000 0.755 272 P HA -0.044 nan 4.420 nan 0.000 0.221 272 P C 1.034 178.330 177.300 -0.008 0.000 1.145 272 P CA 1.267 64.359 63.100 -0.013 0.000 0.795 272 P CB 0.137 31.821 31.700 -0.026 0.000 0.775 273 M N -0.993 118.610 119.600 0.005 0.000 2.673 273 M HA 0.163 4.643 4.480 0.000 0.000 0.334 273 M C 0.517 176.858 176.300 0.068 0.000 1.211 273 M CA -0.464 54.849 55.300 0.021 0.000 0.962 273 M CB 0.348 32.955 32.600 0.011 0.000 1.343 273 M HN -0.209 nan 8.290 nan 0.000 0.511 274 K N 0.696 121.136 120.400 0.067 0.000 2.484 274 K HA 0.131 4.451 4.320 0.000 0.000 0.280 274 K C 1.173 177.846 176.600 0.121 0.000 1.013 274 K CA 1.387 57.739 56.287 0.108 0.000 1.029 274 K CB 0.270 32.813 32.500 0.072 0.000 0.902 274 K HN 0.508 nan 8.250 nan 0.000 0.481 275 G N 3.505 112.439 108.800 0.223 0.000 2.184 275 G HA2 -0.277 3.683 3.960 0.000 0.000 0.264 275 G HA3 -0.277 3.683 3.960 0.000 0.000 0.264 275 G C 0.636 175.639 174.900 0.172 0.000 0.975 275 G CA 0.577 45.738 45.100 0.102 0.000 0.642 275 G HN 0.639 nan 8.290 nan 0.000 0.536 276 I N -1.162 119.563 120.570 0.258 0.000 3.345 276 I HA 0.421 4.591 4.170 0.000 0.000 0.258 276 I C 1.098 177.373 176.117 0.264 0.000 1.134 276 I CA 0.255 61.681 61.300 0.210 0.000 1.457 276 I CB 0.070 38.120 38.000 0.084 0.000 1.425 276 I HN 0.242 nan 8.210 nan 0.000 0.461 277 M N 1.107 120.804 119.600 0.161 0.000 2.209 277 M HA 0.558 5.038 4.480 0.000 0.000 0.355 277 M C -0.204 176.030 176.300 -0.110 0.000 1.171 277 M CA -0.204 55.123 55.300 0.045 0.000 1.069 277 M CB 1.270 33.878 32.600 0.013 0.000 1.622 277 M HN 0.094 nan 8.290 nan 0.000 0.459 278 G N 3.039 111.641 108.800 -0.330 0.000 3.042 278 G HA2 0.801 4.761 3.960 0.000 0.000 0.278 278 G HA3 0.801 4.761 3.960 0.000 0.000 0.278 278 G C -2.036 172.817 174.900 -0.078 0.000 1.371 278 G CA -0.585 44.119 45.100 -0.660 0.000 1.009 278 G HN 0.887 nan 8.290 nan 0.000 0.523 279 Y N -3.107 117.131 120.300 -0.103 0.000 2.641 279 Y HA 0.789 5.340 4.550 0.000 0.000 0.333 279 Y C -0.711 175.311 175.900 0.204 0.000 1.174 279 Y CA -1.289 56.901 58.100 0.149 0.000 1.057 279 Y CB 1.204 39.766 38.460 0.170 0.000 1.322 279 Y HN 0.667 nan 8.280 nan 0.000 0.457 280 T N 0.710 115.521 114.554 0.429 0.000 2.889 280 T HA 0.437 4.787 4.350 0.000 0.000 0.315 280 T C -0.515 174.361 174.700 0.293 0.000 1.291 280 T CA -0.835 61.445 62.100 0.300 0.000 1.028 280 T CB 1.689 70.696 68.868 0.232 0.000 1.235 280 T HN 0.656 nan 8.240 nan 0.000 0.491 281 S N 0.686 116.498 115.700 0.186 0.000 2.730 281 S HA 0.258 4.728 4.470 0.000 0.000 0.244 281 S C -0.271 174.349 174.600 0.033 0.000 1.022 281 S CA -0.372 57.861 58.200 0.055 0.000 1.014 281 S CB 0.228 63.428 63.200 -0.000 0.000 0.963 281 S HN 0.565 nan 8.310 nan 0.000 0.540 282 D N 1.988 122.420 120.400 0.053 0.000 2.277 282 D HA 0.263 4.903 4.640 0.000 0.000 0.250 282 D C -0.461 175.854 176.300 0.025 0.000 1.032 282 D CA -0.465 53.547 54.000 0.020 0.000 0.947 282 D CB 0.583 41.379 40.800 -0.006 0.000 1.159 282 D HN -0.092 nan 8.370 nan 0.000 0.460 283 D N 0.904 121.307 120.400 0.004 0.000 2.767 283 D HA 0.074 4.714 4.640 0.000 0.000 0.231 283 D C 0.249 176.546 176.300 -0.006 0.000 1.105 283 D CA -0.067 53.942 54.000 0.015 0.000 1.024 283 D CB -0.403 40.399 40.800 0.003 0.000 1.123 283 D HN 0.111 nan 8.370 nan 0.000 0.470 284 V N -1.049 118.863 119.914 -0.004 0.000 3.133 284 V HA 0.579 4.699 4.120 0.000 0.000 0.305 284 V C 0.604 176.634 176.094 -0.107 0.000 1.084 284 V CA -0.686 61.540 62.300 -0.123 0.000 1.089 284 V CB 1.374 33.066 31.823 -0.219 0.000 1.073 284 V HN 0.103 nan 8.190 nan 0.000 0.477 285 V N -0.495 119.256 119.914 -0.272 0.000 3.160 285 V HA 0.631 4.752 4.120 0.000 0.000 0.310 285 V C 1.315 177.104 176.094 -0.508 0.000 1.181 285 V CA 0.024 62.181 62.300 -0.238 0.000 1.047 285 V CB 0.820 32.594 31.823 -0.082 0.000 1.068 285 V HN 1.330 nan 8.190 nan 0.000 0.441 286 S N 0.622 116.092 115.700 -0.384 0.000 2.368 286 S HA -0.295 4.175 4.470 0.000 0.000 0.226 286 S C 1.849 176.368 174.600 -0.134 0.000 1.044 286 S CA 2.610 60.661 58.200 -0.249 0.000 1.062 286 S CB -1.670 61.605 63.200 0.124 0.000 0.931 286 S HN 1.786 nan 8.310 nan 0.000 0.440 287 T N -0.178 114.302 114.554 -0.124 0.000 2.897 287 T HA -0.130 4.220 4.350 0.000 0.000 0.271 287 T C 1.172 175.756 174.700 -0.195 0.000 1.084 287 T CA 1.462 63.493 62.100 -0.115 0.000 1.123 287 T CB -0.783 68.028 68.868 -0.096 0.000 0.865 287 T HN 0.369 nan 8.240 nan 0.000 0.496 288 D N 0.461 120.643 120.400 -0.363 0.000 2.378 288 D HA 0.037 4.677 4.640 0.000 0.000 0.222 288 D C 0.581 176.441 176.300 -0.734 0.000 0.980 288 D CA 0.617 54.279 54.000 -0.565 0.000 0.907 288 D CB -0.218 40.128 40.800 -0.757 0.000 0.899 288 D HN 0.525 nan 8.370 nan 0.000 0.527 289 F N 0.100 119.944 119.950 -0.176 0.000 2.661 289 F HA 0.291 4.818 4.527 0.000 0.000 0.306 289 F C 0.954 176.749 175.800 -0.008 0.000 1.094 289 F CA -0.588 57.363 58.000 -0.080 0.000 1.254 289 F CB 0.202 39.152 39.000 -0.083 0.000 1.040 289 F HN -0.239 nan 8.300 nan 0.000 0.562 290 I N 0.944 121.558 120.570 0.074 0.000 2.662 290 I HA 0.175 4.346 4.170 0.000 0.000 0.285 290 I C 1.415 177.602 176.117 0.117 0.000 1.161 290 I CA 0.929 62.281 61.300 0.087 0.000 1.415 290 I CB -0.132 37.869 38.000 0.002 0.000 1.385 290 I HN 0.485 nan 8.210 nan 0.000 0.552 291 G N 4.075 112.993 108.800 0.197 0.000 2.195 291 G HA2 -0.278 3.682 3.960 0.000 0.000 0.246 291 G HA3 -0.278 3.682 3.960 0.000 0.000 0.246 291 G C 0.460 175.421 174.900 0.102 0.000 0.984 291 G CA -0.083 45.108 45.100 0.152 0.000 0.633 291 G HN 0.681 nan 8.290 nan 0.000 0.525 292 C N 1.727 121.120 119.300 0.155 0.000 2.634 292 C HA 0.515 4.975 4.460 0.000 0.000 0.418 292 C C 1.948 177.015 174.990 0.128 0.000 1.373 292 C CA 0.734 59.859 59.018 0.178 0.000 1.756 292 C CB 0.014 27.976 27.740 0.370 0.000 2.589 292 C HN 0.489 nan 8.230 nan 0.000 0.602 293 K N 3.429 123.833 120.400 0.008 0.000 2.426 293 K HA 0.048 4.368 4.320 0.000 0.000 0.193 293 K C -0.214 176.372 176.600 -0.024 0.000 1.028 293 K CA 0.305 56.565 56.287 -0.046 0.000 1.047 293 K CB 0.086 32.503 32.500 -0.138 0.000 0.821 293 K HN 0.683 nan 8.250 nan 0.000 0.513 294 Y N 0.755 121.111 120.300 0.093 0.000 2.457 294 Y HA -0.070 4.480 4.550 0.000 0.000 0.341 294 Y C 1.755 177.716 175.900 0.101 0.000 1.240 294 Y CA 0.223 58.375 58.100 0.088 0.000 1.437 294 Y CB 0.942 39.464 38.460 0.104 0.000 1.328 294 Y HN -0.108 nan 8.280 nan 0.000 0.588 295 S N -0.235 115.627 115.700 0.270 0.000 2.446 295 S HA 0.013 4.483 4.470 0.000 0.000 0.225 295 S C 0.283 174.971 174.600 0.146 0.000 1.016 295 S CA 0.579 58.882 58.200 0.172 0.000 0.943 295 S CB 0.101 63.361 63.200 0.099 0.000 0.786 295 S HN 0.485 nan 8.310 nan 0.000 0.508 296 S N 0.214 116.003 115.700 0.149 0.000 2.566 296 S HA 0.608 5.079 4.470 0.000 0.000 0.273 296 S C -1.939 172.707 174.600 0.076 0.000 1.157 296 S CA -0.660 57.597 58.200 0.096 0.000 0.938 296 S CB 0.555 63.775 63.200 0.033 0.000 1.087 296 S HN 0.088 nan 8.310 nan 0.000 0.474 297 I N 4.972 125.594 120.570 0.087 0.000 2.448 297 I HA 0.411 4.581 4.170 0.000 0.000 0.281 297 I C -0.466 175.796 176.117 0.242 0.000 1.027 297 I CA -0.364 60.983 61.300 0.079 0.000 1.111 297 I CB 1.039 39.027 38.000 -0.021 0.000 1.236 297 I HN 0.578 nan 8.210 nan 0.000 0.452 298 F N 5.545 125.560 119.950 0.109 0.000 2.578 298 F HA 0.103 4.630 4.527 0.000 0.000 0.376 298 F C 0.813 176.763 175.800 0.250 0.000 1.085 298 F CA 0.070 58.162 58.000 0.153 0.000 1.260 298 F CB 0.346 39.451 39.000 0.175 0.000 1.095 298 F HN 0.459 nan 8.300 nan 0.000 0.573 299 D N 6.362 126.689 120.400 -0.122 0.000 2.485 299 D HA 0.085 4.725 4.640 0.000 0.000 0.229 299 D C 0.992 177.075 176.300 -0.363 0.000 1.101 299 D CA -0.166 53.825 54.000 -0.015 0.000 0.906 299 D CB 0.751 41.648 40.800 0.162 0.000 1.019 299 D HN 0.723 nan 8.370 nan 0.000 0.516 300 K N 3.063 123.308 120.400 -0.257 0.000 2.020 300 K HA -0.179 4.141 4.320 0.000 0.000 0.212 300 K C 1.083 177.538 176.600 -0.241 0.000 1.050 300 K CA 1.209 57.303 56.287 -0.321 0.000 0.929 300 K CB 0.228 32.570 32.500 -0.263 0.000 0.714 300 K HN 0.281 nan 8.250 nan 0.000 0.443 301 N N 0.326 118.945 118.700 -0.135 0.000 2.381 301 N HA -0.110 4.630 4.740 0.000 0.000 0.182 301 N C 1.334 176.797 175.510 -0.078 0.000 1.025 301 N CA 1.101 54.097 53.050 -0.090 0.000 0.888 301 N CB -0.107 38.355 38.487 -0.041 0.000 0.965 301 N HN 0.288 nan 8.380 nan 0.000 0.438 302 A N 0.133 122.900 122.820 -0.089 0.000 2.081 302 A HA 0.091 4.411 4.320 0.000 0.000 0.214 302 A C 1.072 178.576 177.584 -0.133 0.000 1.158 302 A CA -0.110 51.878 52.037 -0.081 0.000 0.724 302 A CB -0.182 18.787 19.000 -0.051 0.000 0.826 302 A HN 0.275 nan 8.150 nan 0.000 0.463 303 C N 0.753 119.935 119.300 -0.198 0.000 2.679 303 C HA 0.478 4.938 4.460 0.000 0.000 0.417 303 C C 0.430 175.355 174.990 -0.109 0.000 1.302 303 C CA -0.066 58.849 59.018 -0.172 0.000 1.973 303 C CB -1.072 26.540 27.740 -0.214 0.000 2.715 303 C HN 0.586 nan 8.230 nan 0.000 0.628 304 I N 0.054 120.568 120.570 -0.093 0.000 2.802 304 I HA 0.837 5.008 4.170 0.000 0.000 0.298 304 I C -0.569 175.496 176.117 -0.087 0.000 1.176 304 I CA -0.711 60.541 61.300 -0.080 0.000 1.025 304 I CB 1.960 39.913 38.000 -0.079 0.000 1.243 304 I HN 0.614 nan 8.210 nan 0.000 0.424 305 A N 4.095 126.875 122.820 -0.065 0.000 2.356 305 A HA 0.659 4.979 4.320 0.000 0.000 0.310 305 A C -0.068 177.499 177.584 -0.028 0.000 1.075 305 A CA -0.584 51.417 52.037 -0.060 0.000 0.746 305 A CB 1.762 20.736 19.000 -0.042 0.000 1.221 305 A HN 0.903 nan 8.150 nan 0.000 0.443 306 L N 2.081 123.304 121.223 -0.001 0.000 2.068 306 L HA 0.182 4.522 4.340 0.000 0.000 0.204 306 L C 0.550 177.459 176.870 0.065 0.000 1.076 306 L CA 1.654 56.531 54.840 0.063 0.000 0.753 306 L CB -0.314 41.857 42.059 0.186 0.000 0.910 306 L HN 0.848 nan 8.230 nan 0.000 0.439 307 N N -1.717 117.031 118.700 0.080 0.000 3.204 307 N HA 0.135 4.875 4.740 0.000 0.000 0.285 307 N C -0.305 175.225 175.510 0.034 0.000 1.536 307 N CA 0.201 53.283 53.050 0.053 0.000 0.832 307 N CB 0.083 38.607 38.487 0.062 0.000 1.645 307 N HN -0.036 nan 8.380 nan 0.000 0.586 308 D N -1.017 119.391 120.400 0.013 0.000 2.378 308 D HA -0.087 4.553 4.640 0.000 0.000 0.222 308 D C 0.924 177.215 176.300 -0.014 0.000 0.980 308 D CA 0.919 54.910 54.000 -0.016 0.000 0.907 308 D CB -0.187 40.601 40.800 -0.021 0.000 0.899 308 D HN 0.448 nan 8.370 nan 0.000 0.527 309 S N -2.093 113.631 115.700 0.039 0.000 2.733 309 S HA 0.250 4.720 4.470 0.000 0.000 0.247 309 S C -0.225 174.483 174.600 0.179 0.000 1.043 309 S CA -0.917 57.321 58.200 0.063 0.000 1.066 309 S CB -0.241 62.988 63.200 0.047 0.000 1.045 309 S HN 0.109 nan 8.310 nan 0.000 0.586 310 F N 2.198 122.129 119.950 -0.033 0.000 2.659 310 F HA 0.722 5.249 4.527 0.000 0.000 0.342 310 F C -1.063 174.723 175.800 -0.024 0.000 1.168 310 F CA -1.264 56.722 58.000 -0.023 0.000 1.003 310 F CB 1.651 40.641 39.000 -0.018 0.000 1.267 310 F HN -0.010 nan 8.300 nan 0.000 0.463 311 V N 4.495 124.262 119.914 -0.246 0.000 3.102 311 V HA 0.540 4.660 4.120 0.000 0.000 0.312 311 V C -0.965 174.943 176.094 -0.310 0.000 1.135 311 V CA -1.267 60.887 62.300 -0.244 0.000 1.022 311 V CB 2.476 34.238 31.823 -0.101 0.000 1.056 311 V HN 0.550 nan 8.190 nan 0.000 0.436 312 K N 2.371 122.640 120.400 -0.219 0.000 2.483 312 K HA 0.673 4.994 4.320 0.000 0.000 0.256 312 K C -1.718 174.831 176.600 -0.084 0.000 0.961 312 K CA -0.492 55.687 56.287 -0.179 0.000 0.873 312 K CB 1.074 33.458 32.500 -0.194 0.000 1.107 312 K HN 0.628 nan 8.250 nan 0.000 0.432 313 L N 5.117 126.328 121.223 -0.019 0.000 2.317 313 L HA 0.518 4.859 4.340 0.000 0.000 0.281 313 L C -0.297 176.582 176.870 0.015 0.000 1.024 313 L CA -1.187 53.712 54.840 0.099 0.000 0.810 313 L CB 1.435 43.675 42.059 0.302 0.000 1.240 313 L HN 0.483 nan 8.230 nan 0.000 0.427 314 I N 1.987 122.514 120.570 -0.072 0.000 2.378 314 I HA 0.366 4.536 4.170 0.000 0.000 0.291 314 I C -0.103 175.924 176.117 -0.150 0.000 0.992 314 I CA -0.023 61.163 61.300 -0.192 0.000 1.154 314 I CB 1.591 39.412 38.000 -0.298 0.000 1.315 314 I HN 0.513 nan 8.210 nan 0.000 0.448 315 S N 5.919 121.523 115.700 -0.160 0.000 2.571 315 S HA 0.601 5.071 4.470 0.000 0.000 0.284 315 S C -1.269 173.252 174.600 -0.132 0.000 1.128 315 S CA -0.507 57.667 58.200 -0.044 0.000 0.970 315 S CB 0.841 64.105 63.200 0.106 0.000 1.039 315 S HN 0.400 nan 8.310 nan 0.000 0.485 316 W N 3.711 124.957 121.300 -0.090 0.000 2.359 316 W HA 0.637 5.298 4.660 0.000 0.000 0.344 316 W C -0.504 176.017 176.519 0.003 0.000 1.170 316 W CA -0.306 56.916 57.345 -0.204 0.000 1.296 316 W CB 0.689 29.616 29.460 -0.888 0.000 1.197 316 W HN 0.666 nan 8.180 nan 0.000 0.618 317 Y N -0.774 119.591 120.300 0.109 0.000 2.424 317 Y HA 0.222 4.772 4.550 0.000 0.000 0.323 317 Y C -1.204 174.793 175.900 0.163 0.000 1.174 317 Y CA -2.095 56.072 58.100 0.111 0.000 1.060 317 Y CB 0.402 38.928 38.460 0.110 0.000 1.314 317 Y HN 0.355 nan 8.280 nan 0.000 0.439 318 D N 4.318 124.858 120.400 0.233 0.000 2.374 318 D HA 0.030 4.670 4.640 0.000 0.000 0.240 318 D C 0.738 177.152 176.300 0.191 0.000 1.229 318 D CA 0.159 54.260 54.000 0.168 0.000 0.895 318 D CB 0.548 41.480 40.800 0.220 0.000 1.046 318 D HN 0.837 nan 8.370 nan 0.000 0.498 319 N N 3.301 122.040 118.700 0.065 0.000 2.417 319 N HA -0.201 4.539 4.740 0.000 0.000 0.187 319 N C 0.689 176.295 175.510 0.160 0.000 1.027 319 N CA 0.990 54.134 53.050 0.157 0.000 0.891 319 N CB 0.159 38.625 38.487 -0.036 0.000 0.956 319 N HN 0.583 nan 8.380 nan 0.000 0.442 320 E N 0.514 120.808 120.200 0.155 0.000 2.110 320 E HA 0.102 4.452 4.350 0.000 0.000 0.193 320 E C 1.824 178.503 176.600 0.131 0.000 0.950 320 E CA 0.394 56.888 56.400 0.156 0.000 0.840 320 E CB 0.084 29.913 29.700 0.215 0.000 0.809 320 E HN 0.246 nan 8.360 nan 0.000 0.465 321 S N 0.916 116.683 115.700 0.112 0.000 2.355 321 S HA -0.086 4.385 4.470 0.000 0.000 0.222 321 S C 2.037 176.685 174.600 0.078 0.000 1.031 321 S CA 1.116 59.335 58.200 0.031 0.000 0.993 321 S CB -0.499 62.728 63.200 0.046 0.000 0.859 321 S HN 0.414 nan 8.310 nan 0.000 0.453 322 G N 0.304 109.198 108.800 0.156 0.000 2.433 322 G HA2 -0.259 3.702 3.960 0.000 0.000 0.216 322 G HA3 -0.259 3.702 3.960 0.000 0.000 0.216 322 G C 1.285 176.269 174.900 0.140 0.000 1.186 322 G CA 0.929 46.125 45.100 0.160 0.000 0.779 322 G HN 0.505 nan 8.290 nan 0.000 0.543 323 Y N 1.966 122.314 120.300 0.081 0.000 2.128 323 Y HA -0.171 4.379 4.550 0.000 0.000 0.284 323 Y C 3.184 179.097 175.900 0.021 0.000 1.154 323 Y CA 1.940 60.071 58.100 0.052 0.000 1.149 323 Y CB -0.278 38.220 38.460 0.063 0.000 0.976 323 Y HN 0.228 nan 8.280 nan 0.000 0.505 324 S N 0.305 116.039 115.700 0.057 0.000 2.368 324 S HA -0.189 4.281 4.470 0.000 0.000 0.225 324 S C 1.782 176.323 174.600 -0.100 0.000 1.030 324 S CA 1.264 59.442 58.200 -0.037 0.000 0.999 324 S CB -0.390 62.812 63.200 0.004 0.000 0.844 324 S HN 0.562 nan 8.310 nan 0.000 0.459 325 N N 0.779 119.436 118.700 -0.071 0.000 2.244 325 N HA -0.003 4.737 4.740 0.000 0.000 0.183 325 N C 1.735 177.184 175.510 -0.101 0.000 1.016 325 N CA 0.628 53.633 53.050 -0.076 0.000 0.866 325 N CB -0.060 38.392 38.487 -0.058 0.000 0.980 325 N HN 0.210 nan 8.380 nan 0.000 0.430 326 R N 1.210 121.627 120.500 -0.138 0.000 2.090 326 R HA 0.021 4.361 4.340 0.000 0.000 0.228 326 R C 2.259 178.434 176.300 -0.207 0.000 1.110 326 R CA 0.268 56.271 56.100 -0.161 0.000 0.973 326 R CB -1.086 29.106 30.300 -0.180 0.000 0.869 326 R HN 0.286 nan 8.270 nan 0.000 0.440 327 L N 0.656 121.697 121.223 -0.303 0.000 2.046 327 L HA -0.161 4.180 4.340 0.000 0.000 0.208 327 L C 2.119 178.901 176.870 -0.147 0.000 1.077 327 L CA 1.138 55.821 54.840 -0.262 0.000 0.747 327 L CB -0.145 41.739 42.059 -0.292 0.000 0.896 327 L HN -0.099 nan 8.230 nan 0.000 0.432 328 V N -0.128 119.716 119.914 -0.117 0.000 2.358 328 V HA -0.284 3.837 4.120 0.000 0.000 0.246 328 V C 2.132 178.187 176.094 -0.064 0.000 1.047 328 V CA 1.941 64.195 62.300 -0.077 0.000 1.035 328 V CB -0.668 31.120 31.823 -0.059 0.000 0.658 328 V HN 0.494 nan 8.190 nan 0.000 0.452 329 D N -0.059 120.300 120.400 -0.068 0.000 2.123 329 D HA -0.165 4.475 4.640 0.000 0.000 0.196 329 D C 1.966 178.252 176.300 -0.023 0.000 0.992 329 D CA 1.180 55.154 54.000 -0.044 0.000 0.833 329 D CB -0.307 40.458 40.800 -0.058 0.000 0.954 329 D HN 0.340 nan 8.370 nan 0.000 0.455 330 L N 0.842 122.031 121.223 -0.056 0.000 2.083 330 L HA -0.063 4.278 4.340 0.000 0.000 0.209 330 L C 2.101 178.943 176.870 -0.047 0.000 1.083 330 L CA 1.613 56.428 54.840 -0.042 0.000 0.752 330 L CB -0.735 41.273 42.059 -0.084 0.000 0.899 330 L HN -0.031 nan 8.230 nan 0.000 0.433 331 A N -1.277 121.501 122.820 -0.071 0.000 1.902 331 A HA -0.134 4.186 4.320 0.000 0.000 0.217 331 A C 2.250 179.795 177.584 -0.065 0.000 1.181 331 A CA 1.928 53.914 52.037 -0.085 0.000 0.623 331 A CB -1.035 17.916 19.000 -0.083 0.000 0.818 331 A HN 0.284 nan 8.150 nan 0.000 0.443 332 V N -1.440 118.455 119.914 -0.032 0.000 2.427 332 V HA -0.251 3.869 4.120 0.000 0.000 0.248 332 V C 2.350 178.442 176.094 -0.003 0.000 1.051 332 V CA 2.027 64.317 62.300 -0.018 0.000 1.048 332 V CB -0.978 30.845 31.823 -0.001 0.000 0.666 332 V HN 0.714 nan 8.190 nan 0.000 0.456 333 Y N 0.629 120.875 120.300 -0.091 0.000 2.200 333 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 333 Y C 2.376 178.220 175.900 -0.094 0.000 1.137 333 Y CA 1.637 59.685 58.100 -0.086 0.000 1.163 333 Y CB -0.385 38.011 38.460 -0.107 0.000 0.988 333 Y HN 0.030 nan 8.280 nan 0.000 0.518 334 V N 0.510 120.287 119.914 -0.227 0.000 2.332 334 V HA -0.363 3.758 4.120 0.000 0.000 0.248 334 V C 2.673 178.656 176.094 -0.185 0.000 1.055 334 V CA 1.960 64.070 62.300 -0.318 0.000 1.038 334 V CB -1.568 30.062 31.823 -0.322 0.000 0.651 334 V HN 0.572 nan 8.190 nan 0.000 0.450 335 A N 0.546 123.284 122.820 -0.138 0.000 1.902 335 A HA -0.202 4.118 4.320 0.000 0.000 0.217 335 A C 2.529 180.050 177.584 -0.105 0.000 1.181 335 A CA 2.144 54.126 52.037 -0.092 0.000 0.623 335 A CB -0.811 18.148 19.000 -0.068 0.000 0.818 335 A HN 0.703 nan 8.150 nan 0.000 0.443 336 S N -0.202 115.411 115.700 -0.146 0.000 2.442 336 S HA -0.145 4.325 4.470 0.000 0.000 0.236 336 S C 1.682 176.179 174.600 -0.171 0.000 1.007 336 S CA 1.208 59.324 58.200 -0.141 0.000 0.965 336 S CB -0.420 62.698 63.200 -0.136 0.000 0.773 336 S HN 0.615 nan 8.310 nan 0.000 0.504 337 R N 1.261 121.626 120.500 -0.226 0.000 2.310 337 R HA 0.325 4.666 4.340 0.000 0.000 0.202 337 R C 0.730 176.986 176.300 -0.073 0.000 0.933 337 R CA 0.374 56.374 56.100 -0.166 0.000 1.054 337 R CB -0.061 30.136 30.300 -0.171 0.000 0.985 337 R HN 0.554 nan 8.270 nan 0.000 0.489 338 G N 1.393 110.159 108.800 -0.056 0.000 3.338 338 G HA2 -0.177 3.783 3.960 0.000 0.000 0.686 338 G HA3 -0.177 3.783 3.960 0.000 0.000 0.686 338 G C -0.504 174.392 174.900 -0.005 0.000 1.053 338 G CA -0.910 44.171 45.100 -0.031 0.000 0.852 338 G HN 0.034 nan 8.290 nan 0.000 0.545 339 L N 0.000 121.219 121.223 -0.006 0.000 2.949 339 L HA 0.000 4.340 4.340 0.000 0.000 0.249 339 L CA 0.000 54.844 54.840 0.007 0.000 0.813 339 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 339 L HN 0.000 nan 8.230 nan 0.000 0.502