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 2vho_1_B DATA FIRST_RESID 8 DATA SEQUENCE MLKAGVHFGH QTRYWNPKMK PFIFGARNKV HIINLEKTVP MFNEALAELN DATA SEQUENCE KIASRKGKIL FVGTKRAASE AVKDAALSCD QFFVNHRWLG GMLTNWKTVR DATA SEQUENCE QSIKRLKDLE TQSQDGTFDK LTKKEALMRT RELEKLENSL GGIKDMGGLP DATA SEQUENCE DALFVIDADH EHIAIKEANN LGIPVFAIVD TNSDPDGVDF VIPGNDDAIR DATA SEQUENCE AVTLYLGAVA ATVREGRSQ 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.309 176.300 0.015 0.000 1.140 8 M CA 0.000 55.316 55.300 0.027 0.000 0.988 8 M CB 0.000 32.616 32.600 0.027 0.000 1.302 9 L N -1.381 119.849 121.223 0.012 0.000 2.322 9 L HA 0.662 5.002 4.340 -0.000 0.000 0.269 9 L C 0.610 177.461 176.870 -0.032 0.000 1.012 9 L CA -0.259 54.573 54.840 -0.014 0.000 0.815 9 L CB 0.599 42.646 42.059 -0.020 0.000 1.295 9 L HN 0.167 nan 8.230 nan 0.000 0.438 10 K N 1.269 121.635 120.400 -0.056 0.000 2.640 10 K HA 0.026 4.346 4.320 -0.000 0.000 0.193 10 K C 1.068 177.626 176.600 -0.068 0.000 1.036 10 K CA 0.918 57.167 56.287 -0.063 0.000 0.962 10 K CB -0.202 32.251 32.500 -0.078 0.000 0.791 10 K HN 0.780 nan 8.250 nan 0.000 0.491 11 A N 1.423 124.204 122.820 -0.065 0.000 2.478 11 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 11 A C 0.929 178.502 177.584 -0.019 0.000 1.480 11 A CA 0.222 52.245 52.037 -0.024 0.000 1.308 11 A CB -0.511 18.483 19.000 -0.010 0.000 0.899 11 A HN 0.268 nan 8.150 nan 0.000 0.600 12 G N -1.066 107.718 108.800 -0.027 0.000 4.126 12 G HA2 0.448 4.408 3.960 -0.000 0.000 0.282 12 G HA3 0.448 4.408 3.960 -0.000 0.000 0.282 12 G C 0.177 175.040 174.900 -0.062 0.000 1.221 12 G CA 0.175 45.260 45.100 -0.025 0.000 1.527 12 G HN 0.284 nan 8.290 nan 0.000 0.612 13 V N -0.196 119.651 119.914 -0.112 0.000 3.602 13 V HA 0.123 4.243 4.120 -0.000 0.000 0.186 13 V C 0.810 176.737 176.094 -0.278 0.000 1.444 13 V CA 1.023 63.242 62.300 -0.135 0.000 1.221 13 V CB 0.109 31.912 31.823 -0.034 0.000 1.180 13 V HN 0.735 nan 8.190 nan 0.000 0.554 14 H N -0.136 118.728 119.070 -0.344 0.000 2.637 14 H HA 0.307 4.863 4.556 -0.000 0.000 0.245 14 H C 1.371 176.579 175.328 -0.199 0.000 1.190 14 H CA -0.260 55.582 56.048 -0.343 0.000 0.934 14 H CB -0.449 29.240 29.762 -0.121 0.000 1.950 14 H HN 0.225 nan 8.280 nan 0.000 0.614 15 F N 0.808 120.625 119.950 -0.222 0.000 2.065 15 F HA -0.099 4.428 4.527 -0.000 0.000 0.290 15 F C 1.009 176.767 175.800 -0.070 0.000 1.079 15 F CA 1.085 58.981 58.000 -0.173 0.000 1.261 15 F CB -1.409 37.565 39.000 -0.043 0.000 0.968 15 F HN 0.510 nan 8.300 nan 0.000 0.496 16 G N -2.206 107.045 108.800 0.752 0.000 2.411 16 G HA2 0.466 4.426 3.960 -0.000 0.000 0.295 16 G HA3 0.466 4.426 3.960 -0.000 0.000 0.295 16 G C -2.215 173.023 174.900 0.563 0.000 1.542 16 G CA -0.352 45.048 45.100 0.499 0.000 0.814 16 G HN 0.655 nan 8.290 nan 0.000 0.557 17 H N -0.671 118.566 119.070 0.278 0.000 2.947 17 H HA 0.677 5.233 4.556 -0.000 0.000 0.290 17 H C -0.767 174.655 175.328 0.157 0.000 1.430 17 H CA 0.126 56.303 56.048 0.215 0.000 1.189 17 H CB 1.749 31.621 29.762 0.183 0.000 1.875 17 H HN 0.728 nan 8.280 nan 0.000 0.568 18 Q N 0.045 119.698 119.800 -0.245 0.000 3.050 18 Q HA -0.156 4.184 4.340 -0.000 0.000 0.074 18 Q C 0.157 176.075 176.000 -0.137 0.000 1.613 18 Q CA 1.146 56.883 55.803 -0.111 0.000 0.348 18 Q CB -1.021 27.788 28.738 0.117 0.000 0.599 18 Q HN 0.848 nan 8.270 nan 0.000 0.321 19 T N 1.392 115.743 114.554 -0.338 0.000 5.270 19 T HA 0.038 4.388 4.350 -0.000 0.000 0.226 19 T C 0.697 175.228 174.700 -0.282 0.000 0.799 19 T CA 0.959 62.842 62.100 -0.362 0.000 2.020 19 T CB 0.246 68.851 68.868 -0.438 0.000 1.350 19 T HN 0.467 nan 8.240 nan 0.000 0.268 20 R N 0.512 120.770 120.500 -0.402 0.000 2.767 20 R HA 0.161 4.501 4.340 -0.000 0.000 0.377 20 R C -0.090 176.263 176.300 0.089 0.000 1.151 20 R CA -0.063 55.956 56.100 -0.134 0.000 1.046 20 R CB -0.089 30.082 30.300 -0.215 0.000 1.404 20 R HN 0.594 nan 8.270 nan 0.000 0.580 21 Y N -0.802 119.605 120.300 0.178 0.000 2.457 21 Y HA -0.005 4.544 4.550 -0.000 0.000 0.263 21 Y C 1.512 177.628 175.900 0.359 0.000 1.164 21 Y CA -1.892 56.322 58.100 0.190 0.000 1.274 21 Y CB -0.748 37.791 38.460 0.132 0.000 1.097 21 Y HN 0.193 nan 8.280 nan 0.000 0.523 22 W N 2.542 123.951 121.300 0.182 0.000 0.854 22 W HA -0.343 4.317 4.660 -0.000 0.000 0.226 22 W C -0.321 176.209 176.519 0.018 0.000 0.661 22 W CA 0.738 58.094 57.345 0.019 0.000 1.028 22 W CB -1.163 28.095 29.460 -0.336 0.000 0.991 22 W HN 0.301 nan 8.180 nan 0.000 0.639 23 N N -0.143 118.264 118.700 -0.488 0.000 2.929 23 N HA 0.200 4.940 4.740 -0.000 0.000 0.245 23 N C -2.555 172.304 175.510 -1.084 0.000 1.081 23 N CA -0.927 51.814 53.050 -0.516 0.000 1.048 23 N CB 1.421 39.768 38.487 -0.234 0.000 1.629 23 N HN -0.115 nan 8.380 nan 0.000 0.598 24 P HA -0.007 nan 4.420 nan 0.000 0.250 24 P C 0.073 177.153 177.300 -0.367 0.000 1.239 24 P CA 0.805 63.593 63.100 -0.521 0.000 0.756 24 P CB 0.129 31.767 31.700 -0.104 0.000 1.013 25 K N -1.486 118.707 120.400 -0.346 0.000 2.313 25 K HA 0.247 4.567 4.320 -0.000 0.000 0.197 25 K C 1.334 177.829 176.600 -0.175 0.000 1.061 25 K CA 0.466 56.631 56.287 -0.203 0.000 0.980 25 K CB 0.095 32.516 32.500 -0.131 0.000 0.888 25 K HN 0.091 nan 8.250 nan 0.000 0.502 26 M N 1.690 121.157 119.600 -0.220 0.000 2.652 26 M HA 0.046 4.526 4.480 -0.000 0.000 0.226 26 M C 1.315 177.548 176.300 -0.112 0.000 1.244 26 M CA 0.482 55.753 55.300 -0.048 0.000 0.986 26 M CB -0.253 32.315 32.600 -0.054 0.000 1.666 26 M HN 0.099 nan 8.290 nan 0.000 0.460 27 K N 1.902 122.141 120.400 -0.269 0.000 1.969 27 K HA -0.125 4.195 4.320 -0.000 0.000 0.216 27 K C -1.076 175.460 176.600 -0.107 0.000 1.048 27 K CA 1.490 57.610 56.287 -0.280 0.000 0.948 27 K CB -0.717 31.630 32.500 -0.255 0.000 0.726 27 K HN 0.116 nan 8.250 nan 0.000 0.442 28 P HA -0.062 nan 4.420 nan 0.000 0.259 28 P C -0.007 177.172 177.300 -0.201 0.000 1.307 28 P CA 0.741 63.735 63.100 -0.176 0.000 0.768 28 P CB -0.044 31.500 31.700 -0.260 0.000 1.199 29 F N -0.897 119.023 119.950 -0.050 0.000 2.717 29 F HA 0.224 4.751 4.527 0.000 0.000 0.295 29 F C 1.259 177.065 175.800 0.011 0.000 1.117 29 F CA -0.307 57.675 58.000 -0.030 0.000 1.361 29 F CB 0.189 39.175 39.000 -0.024 0.000 1.112 29 F HN -0.190 nan 8.300 nan 0.000 0.594 30 I N -0.248 120.459 120.570 0.227 0.000 2.365 30 I HA 0.018 4.188 4.170 -0.000 0.000 0.291 30 I C 1.082 177.357 176.117 0.263 0.000 1.004 30 I CA -0.317 61.136 61.300 0.256 0.000 1.311 30 I CB 1.207 39.382 38.000 0.290 0.000 1.401 30 I HN 0.049 nan 8.210 nan 0.000 0.491 31 F N 4.163 124.209 119.950 0.158 0.000 1.990 31 F HA 0.064 4.591 4.527 -0.000 0.000 0.293 31 F C 1.429 177.290 175.800 0.101 0.000 1.216 31 F CA 0.542 58.613 58.000 0.118 0.000 1.155 31 F CB 0.214 39.276 39.000 0.103 0.000 0.979 31 F HN 0.459 nan 8.300 nan 0.000 0.487 32 G N -0.322 108.690 108.800 0.354 0.000 2.782 32 G HA2 0.540 4.500 3.960 -0.000 0.000 0.289 32 G HA3 0.540 4.500 3.960 -0.000 0.000 0.289 32 G C -1.438 173.520 174.900 0.097 0.000 1.463 32 G CA -0.187 45.008 45.100 0.158 0.000 1.019 32 G HN 0.558 nan 8.290 nan 0.000 0.536 33 A N 3.289 126.178 122.820 0.114 0.000 2.540 33 A HA 0.579 4.899 4.320 -0.000 0.000 0.264 33 A C 0.716 178.287 177.584 -0.022 0.000 1.080 33 A CA 0.369 52.443 52.037 0.061 0.000 0.776 33 A CB 0.134 19.177 19.000 0.070 0.000 1.011 33 A HN 0.690 nan 8.150 nan 0.000 0.514 34 R N 3.100 123.558 120.500 -0.070 0.000 2.664 34 R HA 0.138 4.478 4.340 -0.000 0.000 0.266 34 R C -0.838 175.382 176.300 -0.134 0.000 1.046 34 R CA -0.544 55.499 56.100 -0.096 0.000 0.885 34 R CB 0.826 31.075 30.300 -0.085 0.000 1.254 34 R HN 1.063 nan 8.270 nan 0.000 0.465 35 N N 3.268 121.890 118.700 -0.129 0.000 2.580 35 N HA -0.303 4.437 4.740 -0.000 0.000 0.301 35 N C -0.544 174.865 175.510 -0.168 0.000 1.276 35 N CA 1.805 54.773 53.050 -0.137 0.000 0.711 35 N CB 0.045 38.454 38.487 -0.131 0.000 0.978 35 N HN 0.836 nan 8.380 nan 0.000 0.538 36 K N -0.804 119.486 120.400 -0.182 0.000 7.960 36 K HA -0.260 4.060 4.320 -0.000 0.000 0.369 36 K C 0.382 176.799 176.600 -0.306 0.000 0.705 36 K CA 1.909 58.069 56.287 -0.210 0.000 1.297 36 K CB -1.425 30.973 32.500 -0.171 0.000 0.774 36 K HN 0.652 nan 8.250 nan 0.000 0.974 37 V N 3.361 123.117 119.914 -0.264 0.000 2.607 37 V HA 0.365 4.485 4.120 -0.000 0.000 0.289 37 V C 0.189 176.159 176.094 -0.206 0.000 1.053 37 V CA -0.472 61.670 62.300 -0.263 0.000 0.996 37 V CB 0.772 32.522 31.823 -0.122 0.000 0.995 37 V HN 0.493 nan 8.190 nan 0.000 0.476 38 H N 6.004 125.086 119.070 0.021 0.000 2.830 38 H HA 0.353 4.909 4.556 -0.000 0.000 0.382 38 H C -0.049 175.345 175.328 0.110 0.000 1.423 38 H CA 0.065 56.172 56.048 0.097 0.000 1.464 38 H CB 0.105 30.012 29.762 0.241 0.000 1.495 38 H HN 0.582 nan 8.280 nan 0.000 0.617 39 I N 1.387 122.127 120.570 0.283 0.000 2.447 39 I HA 0.212 4.382 4.170 -0.000 0.000 0.287 39 I C 0.065 176.375 176.117 0.322 0.000 1.023 39 I CA -0.701 60.746 61.300 0.245 0.000 1.083 39 I CB 0.890 38.990 38.000 0.167 0.000 1.245 39 I HN 0.486 nan 8.210 nan 0.000 0.434 40 I N 4.467 125.213 120.570 0.295 0.000 2.752 40 I HA -0.034 4.136 4.170 -0.000 0.000 0.289 40 I C 1.017 177.312 176.117 0.298 0.000 1.197 40 I CA 0.190 61.651 61.300 0.269 0.000 1.432 40 I CB -0.101 38.038 38.000 0.233 0.000 1.359 40 I HN 0.499 nan 8.210 nan 0.000 0.571 41 N N 7.341 126.147 118.700 0.177 0.000 2.434 41 N HA 0.102 4.842 4.740 -0.000 0.000 0.273 41 N C 0.050 175.457 175.510 -0.172 0.000 1.210 41 N CA -0.108 52.822 53.050 -0.201 0.000 0.992 41 N CB 0.354 38.694 38.487 -0.244 0.000 1.355 41 N HN 0.502 nan 8.380 nan 0.000 0.495 42 L N 2.579 123.759 121.223 -0.070 0.000 2.858 42 L HA 0.064 4.404 4.340 -0.000 0.000 0.243 42 L C 1.198 178.089 176.870 0.036 0.000 1.416 42 L CA 0.173 55.086 54.840 0.122 0.000 1.182 42 L CB -0.376 41.846 42.059 0.271 0.000 1.564 42 L HN 0.488 nan 8.230 nan 0.000 0.436 43 E N -0.036 120.118 120.200 -0.077 0.000 2.624 43 E HA -0.032 4.317 4.350 -0.000 0.000 0.192 43 E C 1.377 177.940 176.600 -0.062 0.000 0.961 43 E CA 0.157 56.511 56.400 -0.077 0.000 1.632 43 E CB 0.189 29.775 29.700 -0.190 0.000 2.082 43 E HN 0.112 nan 8.360 nan 0.000 1.040 44 K N -0.057 120.312 120.400 -0.051 0.000 2.387 44 K HA 0.220 4.540 4.320 -0.000 0.000 0.198 44 K C 0.720 177.333 176.600 0.020 0.000 1.022 44 K CA 1.087 57.368 56.287 -0.010 0.000 1.128 44 K CB 0.247 32.749 32.500 0.004 0.000 0.853 44 K HN 0.187 nan 8.250 nan 0.000 0.523 45 T N -1.359 113.171 114.554 -0.040 0.000 3.009 45 T HA -0.075 4.275 4.350 -0.000 0.000 0.258 45 T C 1.718 175.746 174.700 -1.120 0.000 1.063 45 T CA 0.772 62.728 62.100 -0.240 0.000 1.139 45 T CB -0.081 68.930 68.868 0.239 0.000 0.890 45 T HN 0.098 nan 8.240 nan 0.000 0.471 46 V N 2.949 122.559 119.914 -0.507 0.000 2.392 46 V HA -0.057 4.063 4.120 -0.000 0.000 0.249 46 V C -0.951 174.923 176.094 -0.367 0.000 1.059 46 V CA 1.520 63.618 62.300 -0.337 0.000 1.051 46 V CB -1.229 30.643 31.823 0.081 0.000 0.658 46 V HN 0.302 nan 8.190 nan 0.000 0.455 47 P HA -0.015 nan 4.420 nan 0.000 0.225 47 P C 1.923 179.133 177.300 -0.151 0.000 1.156 47 P CA 1.218 64.238 63.100 -0.133 0.000 0.787 47 P CB -0.107 31.550 31.700 -0.071 0.000 0.802 48 M N -1.639 117.760 119.600 -0.336 0.000 2.098 48 M HA -0.025 4.455 4.480 -0.000 0.000 0.262 48 M C 1.902 178.203 176.300 0.002 0.000 1.072 48 M CA 1.554 56.762 55.300 -0.154 0.000 1.133 48 M CB -2.151 30.361 32.600 -0.147 0.000 1.344 48 M HN -0.107 nan 8.290 nan 0.000 0.414 49 F N 2.793 122.870 119.950 0.212 0.000 2.024 49 F HA -0.304 4.223 4.527 -0.000 0.000 0.296 49 F C 2.443 178.358 175.800 0.191 0.000 1.137 49 F CA 1.659 59.809 58.000 0.250 0.000 1.200 49 F CB -2.347 36.745 39.000 0.153 0.000 0.954 49 F HN 0.362 nan 8.300 nan 0.000 0.497 50 N N 1.035 119.923 118.700 0.314 0.000 2.104 50 N HA -0.259 4.481 4.740 -0.000 0.000 0.190 50 N C 1.734 177.338 175.510 0.156 0.000 1.024 50 N CA 1.717 54.883 53.050 0.193 0.000 0.853 50 N CB -1.111 37.465 38.487 0.148 0.000 1.008 50 N HN 0.625 nan 8.380 nan 0.000 0.424 51 E N 1.053 121.359 120.200 0.176 0.000 2.048 51 E HA -0.212 4.138 4.350 -0.000 0.000 0.202 51 E C 1.963 178.724 176.600 0.269 0.000 1.021 51 E CA 1.824 58.374 56.400 0.250 0.000 0.825 51 E CB -0.242 29.645 29.700 0.311 0.000 0.756 51 E HN 0.474 nan 8.360 nan 0.000 0.454 52 A N 1.017 124.024 122.820 0.311 0.000 1.902 52 A HA -0.139 4.181 4.320 -0.000 0.000 0.217 52 A C 2.185 179.657 177.584 -0.187 0.000 1.181 52 A CA 1.089 53.240 52.037 0.190 0.000 0.623 52 A CB -0.495 18.694 19.000 0.315 0.000 0.818 52 A HN 0.353 nan 8.150 nan 0.000 0.443 53 L N -0.823 120.396 121.223 -0.006 0.000 2.275 53 L HA -0.099 4.241 4.340 -0.000 0.000 0.215 53 L C 2.821 179.639 176.870 -0.087 0.000 1.119 53 L CA 1.716 56.525 54.840 -0.051 0.000 0.790 53 L CB -1.486 40.623 42.059 0.084 0.000 0.919 53 L HN 0.484 nan 8.230 nan 0.000 0.443 54 A N -0.399 122.396 122.820 -0.043 0.000 1.898 54 A HA -0.088 4.232 4.320 -0.000 0.000 0.214 54 A C 1.820 179.355 177.584 -0.082 0.000 1.183 54 A CA 0.743 52.761 52.037 -0.030 0.000 0.622 54 A CB -0.099 18.918 19.000 0.029 0.000 0.824 54 A HN 0.369 nan 8.150 nan 0.000 0.444 55 E N -0.002 120.111 120.200 -0.145 0.000 2.489 55 E HA 0.079 4.429 4.350 -0.000 0.000 0.193 55 E C 1.221 177.648 176.600 -0.289 0.000 1.057 55 E CA 0.015 56.314 56.400 -0.168 0.000 0.866 55 E CB 0.048 29.654 29.700 -0.156 0.000 0.916 55 E HN 0.420 nan 8.360 nan 0.000 0.500 56 L N 0.984 121.978 121.223 -0.382 0.000 2.316 56 L HA 0.064 4.404 4.340 -0.000 0.000 0.207 56 L C 1.948 178.701 176.870 -0.195 0.000 1.070 56 L CA 0.769 55.386 54.840 -0.372 0.000 0.820 56 L CB -0.717 41.062 42.059 -0.467 0.000 0.992 56 L HN 0.176 nan 8.230 nan 0.000 0.466 57 N N 0.348 118.961 118.700 -0.146 0.000 2.409 57 N HA -0.164 4.576 4.740 -0.000 0.000 0.179 57 N C 1.598 177.070 175.510 -0.064 0.000 1.032 57 N CA 0.766 53.763 53.050 -0.088 0.000 0.898 57 N CB 0.344 38.793 38.487 -0.063 0.000 0.971 57 N HN 0.116 nan 8.380 nan 0.000 0.441 58 K N 0.877 121.237 120.400 -0.068 0.000 2.379 58 K HA 0.046 4.366 4.320 -0.000 0.000 0.194 58 K C 1.663 178.241 176.600 -0.037 0.000 1.031 58 K CA 0.202 56.464 56.287 -0.041 0.000 1.037 58 K CB 0.274 32.757 32.500 -0.028 0.000 0.824 58 K HN 0.367 nan 8.250 nan 0.000 0.516 59 I N -3.338 117.200 120.570 -0.054 0.000 3.526 59 I HA 0.228 4.398 4.170 -0.000 0.000 0.294 59 I C 1.883 177.980 176.117 -0.034 0.000 1.229 59 I CA 0.520 61.798 61.300 -0.036 0.000 1.408 59 I CB -0.399 37.583 38.000 -0.031 0.000 1.127 59 I HN -0.176 nan 8.210 nan 0.000 0.439 60 A N 1.680 124.468 122.820 -0.053 0.000 2.070 60 A HA -0.169 4.151 4.320 -0.000 0.000 0.220 60 A C 2.489 180.057 177.584 -0.026 0.000 1.159 60 A CA 2.068 54.079 52.037 -0.043 0.000 0.656 60 A CB -1.157 17.807 19.000 -0.059 0.000 0.800 60 A HN 0.674 nan 8.150 nan 0.000 0.453 61 S N -0.248 115.437 115.700 -0.025 0.000 2.368 61 S HA -0.150 4.320 4.470 -0.000 0.000 0.225 61 S C 1.680 176.275 174.600 -0.009 0.000 1.030 61 S CA 1.279 59.469 58.200 -0.017 0.000 0.999 61 S CB -0.353 62.838 63.200 -0.016 0.000 0.844 61 S HN 0.423 nan 8.310 nan 0.000 0.459 62 R N 1.897 122.393 120.500 -0.007 0.000 2.535 62 R HA 0.236 4.576 4.340 -0.000 0.000 0.233 62 R C -0.216 176.088 176.300 0.007 0.000 1.202 62 R CA 0.025 56.125 56.100 -0.000 0.000 1.205 62 R CB -1.350 28.951 30.300 0.000 0.000 1.153 62 R HN 0.458 nan 8.270 nan 0.000 0.512 63 K N -0.573 119.831 120.400 0.006 0.000 3.311 63 K HA -0.205 4.115 4.320 -0.000 0.000 0.270 63 K C 0.383 177.004 176.600 0.035 0.000 0.927 63 K CA 0.501 56.797 56.287 0.015 0.000 0.706 63 K CB -1.619 30.892 32.500 0.018 0.000 1.418 63 K HN 0.577 nan 8.250 nan 0.000 0.459 64 G N 1.003 109.820 108.800 0.028 0.000 2.716 64 G HA2 0.098 4.058 3.960 -0.000 0.000 0.251 64 G HA3 0.098 4.058 3.960 -0.000 0.000 0.251 64 G C -0.323 174.642 174.900 0.108 0.000 1.224 64 G CA -0.483 44.646 45.100 0.048 0.000 0.891 64 G HN 0.234 nan 8.290 nan 0.000 0.561 65 K N 0.109 120.604 120.400 0.157 0.000 2.323 65 K HA 0.389 4.709 4.320 -0.000 0.000 0.259 65 K C -0.994 175.759 176.600 0.254 0.000 0.947 65 K CA -0.695 55.804 56.287 0.354 0.000 0.819 65 K CB 2.165 34.905 32.500 0.400 0.000 1.109 65 K HN 0.107 nan 8.250 nan 0.000 0.429 66 I N 4.671 125.400 120.570 0.265 0.000 2.390 66 I HA 0.170 4.340 4.170 -0.000 0.000 0.283 66 I C -0.502 175.568 176.117 -0.079 0.000 1.016 66 I CA -1.000 60.288 61.300 -0.020 0.000 1.151 66 I CB 0.926 38.762 38.000 -0.273 0.000 1.293 66 I HN 0.415 nan 8.210 nan 0.000 0.458 67 L N 6.572 127.808 121.223 0.021 0.000 2.455 67 L HA 0.117 4.457 4.340 -0.000 0.000 0.272 67 L C 0.289 177.150 176.870 -0.016 0.000 1.174 67 L CA 0.599 55.517 54.840 0.129 0.000 0.869 67 L CB -0.516 41.651 42.059 0.179 0.000 1.130 67 L HN 0.358 nan 8.230 nan 0.000 0.474 68 F N 1.920 122.083 119.950 0.356 0.000 2.963 68 F HA 0.197 4.724 4.527 -0.000 0.000 0.321 68 F C 0.606 176.587 175.800 0.302 0.000 1.234 68 F CA -0.653 57.569 58.000 0.371 0.000 1.296 68 F CB 0.183 39.429 39.000 0.410 0.000 0.981 68 F HN 0.091 nan 8.300 nan 0.000 0.507 69 V N 1.674 121.802 119.914 0.356 0.000 2.539 69 V HA 0.098 4.218 4.120 -0.000 0.000 0.294 69 V C 1.020 177.233 176.094 0.197 0.000 0.994 69 V CA 0.818 63.296 62.300 0.297 0.000 1.169 69 V CB -0.429 31.582 31.823 0.313 0.000 0.898 69 V HN 0.638 nan 8.190 nan 0.000 0.471 70 G N 2.716 111.619 108.800 0.172 0.000 4.613 70 G HA2 0.210 4.170 3.960 -0.000 0.000 0.232 70 G HA3 0.210 4.170 3.960 -0.000 0.000 0.232 70 G C 0.545 175.445 174.900 -0.001 0.000 0.947 70 G CA 0.171 45.317 45.100 0.077 0.000 0.715 70 G HN 0.597 nan 8.290 nan 0.000 0.518 71 T N 0.343 114.889 114.554 -0.015 0.000 2.849 71 T HA -0.120 4.230 4.350 -0.000 0.000 0.270 71 T C 1.542 176.139 174.700 -0.172 0.000 1.066 71 T CA 1.050 63.114 62.100 -0.060 0.000 1.130 71 T CB -0.118 68.788 68.868 0.063 0.000 0.864 71 T HN 0.495 nan 8.240 nan 0.000 0.481 72 K N 2.008 122.205 120.400 -0.338 0.000 2.579 72 K HA -0.140 4.180 4.320 -0.000 0.000 0.277 72 K C 1.060 177.558 176.600 -0.169 0.000 0.985 72 K CA 0.189 56.218 56.287 -0.430 0.000 1.088 72 K CB 0.329 32.636 32.500 -0.321 0.000 0.836 72 K HN -0.106 nan 8.250 nan 0.000 0.487 73 R N 3.760 124.208 120.500 -0.086 0.000 2.148 73 R HA 0.042 4.382 4.340 -0.000 0.000 0.227 73 R C 0.857 177.150 176.300 -0.011 0.000 1.103 73 R CA 1.848 57.942 56.100 -0.011 0.000 0.983 73 R CB -0.435 29.896 30.300 0.050 0.000 0.874 73 R HN 0.627 nan 8.270 nan 0.000 0.451 74 A N -1.243 121.564 122.820 -0.022 0.000 2.579 74 A HA 0.616 4.936 4.320 -0.000 0.000 0.273 74 A C 0.511 178.083 177.584 -0.020 0.000 1.363 74 A CA 0.389 52.417 52.037 -0.015 0.000 0.953 74 A CB -0.302 18.686 19.000 -0.019 0.000 1.034 74 A HN 0.321 nan 8.150 nan 0.000 0.536 75 A N -1.906 120.903 122.820 -0.020 0.000 2.381 75 A HA 0.255 4.575 4.320 -0.000 0.000 0.218 75 A C 1.357 178.944 177.584 0.006 0.000 2.810 75 A CA 0.680 52.717 52.037 -0.001 0.000 1.564 75 A CB -1.202 17.804 19.000 0.009 0.000 0.368 75 A HN 0.428 nan 8.150 nan 0.000 0.558 76 S N 0.752 116.438 115.700 -0.023 0.000 2.359 76 S HA -0.269 4.201 4.470 -0.000 0.000 0.222 76 S C 2.008 176.615 174.600 0.011 0.000 1.038 76 S CA 2.613 60.785 58.200 -0.046 0.000 1.051 76 S CB -0.155 62.979 63.200 -0.110 0.000 0.944 76 S HN 0.858 nan 8.310 nan 0.000 0.433 77 E N 1.410 121.623 120.200 0.021 0.000 2.051 77 E HA 0.025 4.375 4.350 -0.000 0.000 0.192 77 E C 1.592 178.226 176.600 0.056 0.000 0.991 77 E CA 1.485 57.915 56.400 0.051 0.000 0.799 77 E CB -0.824 28.897 29.700 0.035 0.000 0.748 77 E HN 0.445 nan 8.360 nan 0.000 0.449 78 A N 0.624 123.465 122.820 0.035 0.000 2.207 78 A HA 0.053 4.373 4.320 -0.000 0.000 0.205 78 A C 1.860 179.459 177.584 0.026 0.000 1.310 78 A CA 1.045 53.095 52.037 0.021 0.000 0.926 78 A CB -0.581 18.430 19.000 0.018 0.000 0.778 78 A HN 0.282 nan 8.150 nan 0.000 0.497 79 V N -0.810 119.134 119.914 0.051 0.000 3.484 79 V HA -0.050 4.070 4.120 -0.000 0.000 0.252 79 V C 2.112 178.074 176.094 -0.220 0.000 1.282 79 V CA 1.298 63.618 62.300 0.033 0.000 1.104 79 V CB -0.115 31.843 31.823 0.225 0.000 0.868 79 V HN 0.786 nan 8.190 nan 0.000 0.457 80 K N -0.030 120.263 120.400 -0.178 0.000 1.969 80 K HA -0.268 4.052 4.320 -0.000 0.000 0.223 80 K C 1.858 178.119 176.600 -0.565 0.000 1.048 80 K CA 2.185 58.140 56.287 -0.554 0.000 0.983 80 K CB -1.074 31.350 32.500 -0.126 0.000 0.738 80 K HN 0.319 nan 8.250 nan 0.000 0.446 81 D N 0.954 121.172 120.400 -0.303 0.000 2.203 81 D HA -0.142 4.498 4.640 -0.000 0.000 0.199 81 D C 1.486 177.614 176.300 -0.285 0.000 0.997 81 D CA 1.522 55.372 54.000 -0.250 0.000 0.863 81 D CB -0.122 40.589 40.800 -0.148 0.000 0.928 81 D HN 0.472 nan 8.370 nan 0.000 0.458 82 A N -1.195 121.439 122.820 -0.310 0.000 2.307 82 A HA 0.533 4.853 4.320 -0.000 0.000 0.218 82 A C 1.549 178.848 177.584 -0.474 0.000 1.228 82 A CA 0.839 52.706 52.037 -0.283 0.000 0.857 82 A CB 0.270 19.167 19.000 -0.172 0.000 0.897 82 A HN 0.228 nan 8.150 nan 0.000 0.495 83 A N -1.584 120.762 122.820 -0.791 0.000 2.150 83 A HA 0.389 4.709 4.320 -0.000 0.000 0.191 83 A C 1.356 178.361 177.584 -0.966 0.000 1.591 83 A CA 0.494 51.661 52.037 -1.450 0.000 1.142 83 A CB -0.133 17.405 19.000 -2.436 0.000 1.326 83 A HN 0.435 nan 8.150 nan 0.000 0.470 84 L N -0.477 120.263 121.223 -0.805 0.000 2.554 84 L HA 0.206 4.546 4.340 -0.000 0.000 0.225 84 L C 1.749 178.438 176.870 -0.303 0.000 1.104 84 L CA 0.964 55.495 54.840 -0.514 0.000 0.866 84 L CB 0.364 42.123 42.059 -0.500 0.000 1.047 84 L HN 0.266 nan 8.230 nan 0.000 0.468 85 S N -1.745 113.779 115.700 -0.294 0.000 2.439 85 S HA -0.116 4.354 4.470 -0.000 0.000 0.224 85 S C 1.674 176.181 174.600 -0.155 0.000 1.029 85 S CA 0.790 58.877 58.200 -0.189 0.000 0.946 85 S CB -0.127 62.973 63.200 -0.166 0.000 0.797 85 S HN 0.626 nan 8.310 nan 0.000 0.504 86 C N 1.774 120.968 119.300 -0.178 0.000 2.539 86 C HA 0.172 4.632 4.460 -0.000 0.000 0.268 86 C C 0.344 175.295 174.990 -0.066 0.000 1.395 86 C CA -0.430 58.534 59.018 -0.091 0.000 1.757 86 C CB -1.670 26.053 27.740 -0.029 0.000 1.851 86 C HN 0.609 nan 8.230 nan 0.000 0.545 87 D N 0.484 120.800 120.400 -0.140 0.000 4.004 87 D HA -0.166 4.474 4.640 -0.000 0.000 0.208 87 D C 0.270 176.506 176.300 -0.106 0.000 1.026 87 D CA 1.112 55.031 54.000 -0.135 0.000 1.116 87 D CB 0.143 40.864 40.800 -0.132 0.000 0.813 87 D HN 0.688 nan 8.370 nan 0.000 0.430 88 Q N 1.048 120.802 119.800 -0.077 0.000 1.812 88 Q HA 0.556 4.896 4.340 -0.000 0.000 0.150 88 Q C -0.709 174.746 176.000 -0.909 0.000 0.480 88 Q CA 0.093 55.694 55.803 -0.337 0.000 0.762 88 Q CB 0.848 29.650 28.738 0.107 0.000 0.920 88 Q HN 0.435 nan 8.270 nan 0.000 0.287 89 F N 0.927 121.118 119.950 0.402 0.000 2.881 89 F HA 0.406 4.933 4.527 -0.000 0.000 0.348 89 F C -1.447 174.699 175.800 0.577 0.000 1.240 89 F CA -0.901 57.328 58.000 0.380 0.000 1.130 89 F CB 1.417 40.559 39.000 0.238 0.000 1.417 89 F HN 0.161 nan 8.300 nan 0.000 0.585 90 F N 3.527 123.728 119.950 0.418 0.000 2.579 90 F HA 0.868 5.395 4.527 -0.000 0.000 0.325 90 F C -1.607 174.330 175.800 0.230 0.000 1.162 90 F CA -1.241 56.993 58.000 0.390 0.000 0.946 90 F CB 1.191 40.345 39.000 0.257 0.000 1.211 90 F HN 0.267 nan 8.300 nan 0.000 0.447 91 V N 2.574 122.463 119.914 -0.041 0.000 2.881 91 V HA 0.637 4.757 4.120 -0.000 0.000 0.316 91 V C -0.720 175.334 176.094 -0.067 0.000 1.070 91 V CA -0.651 61.535 62.300 -0.189 0.000 0.976 91 V CB 1.758 33.537 31.823 -0.074 0.000 1.038 91 V HN 0.915 nan 8.190 nan 0.000 0.446 92 N N -0.958 117.682 118.700 -0.101 0.000 2.475 92 N HA 0.308 5.048 4.740 -0.000 0.000 0.272 92 N C -0.492 174.887 175.510 -0.218 0.000 1.482 92 N CA -0.375 52.622 53.050 -0.088 0.000 0.863 92 N CB -0.232 38.194 38.487 -0.102 0.000 1.400 92 N HN 0.914 nan 8.380 nan 0.000 0.489 93 H N -0.487 118.600 119.070 0.029 0.000 4.337 93 H HA 0.492 5.047 4.556 -0.000 0.000 0.419 93 H C -0.361 175.020 175.328 0.088 0.000 1.241 93 H CA -0.918 55.157 56.048 0.044 0.000 0.804 93 H CB 0.511 30.273 29.762 -0.001 0.000 0.983 93 H HN -0.176 nan 8.280 nan 0.000 0.755 94 R N 1.557 122.205 120.500 0.246 0.000 2.498 94 R HA -0.061 4.279 4.340 -0.000 0.000 0.334 94 R C -0.944 175.440 176.300 0.140 0.000 1.106 94 R CA -0.090 56.107 56.100 0.162 0.000 0.995 94 R CB -1.593 28.754 30.300 0.079 0.000 0.989 94 R HN 0.454 nan 8.270 nan 0.000 0.455 95 W N 5.613 126.940 121.300 0.046 0.000 2.518 95 W HA -0.024 4.636 4.660 0.000 0.000 0.439 95 W C 0.001 176.520 176.519 0.001 0.000 1.075 95 W CA -0.253 57.104 57.345 0.021 0.000 1.646 95 W CB 0.188 29.657 29.460 0.015 0.000 1.721 95 W HN 0.362 nan 8.180 nan 0.000 0.386 96 L N 3.306 124.425 121.223 -0.173 0.000 2.453 96 L HA 0.038 4.378 4.340 -0.000 0.000 0.274 96 L C 1.468 178.318 176.870 -0.034 0.000 1.270 96 L CA 0.707 55.479 54.840 -0.114 0.000 0.822 96 L CB -0.636 41.300 42.059 -0.205 0.000 1.091 96 L HN 0.530 nan 8.230 nan 0.000 0.546 97 G N -0.813 107.985 108.800 -0.003 0.000 4.126 97 G HA2 0.471 4.431 3.960 -0.000 0.000 0.282 97 G HA3 0.471 4.431 3.960 -0.000 0.000 0.282 97 G C 0.553 175.467 174.900 0.023 0.000 1.221 97 G CA 0.422 45.560 45.100 0.065 0.000 1.527 97 G HN 1.034 nan 8.290 nan 0.000 0.612 98 G N 1.175 109.969 108.800 -0.010 0.000 3.987 98 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.220 98 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.220 98 G C 0.883 175.751 174.900 -0.053 0.000 0.871 98 G CA -0.145 44.953 45.100 -0.003 0.000 0.881 98 G HN 0.615 nan 8.290 nan 0.000 0.674 99 M N 0.422 119.890 119.600 -0.220 0.000 3.698 99 M HA 0.705 5.185 4.480 -0.000 0.000 0.183 99 M C 0.655 176.917 176.300 -0.064 0.000 1.633 99 M CA 0.487 55.636 55.300 -0.252 0.000 1.740 99 M CB 0.184 32.497 32.600 -0.478 0.000 1.191 99 M HN 0.272 nan 8.290 nan 0.000 0.535 100 L N -0.732 120.580 121.223 0.148 0.000 1.954 100 L HA -0.033 4.307 4.340 -0.000 0.000 0.514 100 L C 0.542 177.513 176.870 0.168 0.000 0.779 100 L CA 1.087 56.047 54.840 0.200 0.000 1.880 100 L CB -0.729 41.482 42.059 0.253 0.000 1.386 100 L HN 0.735 nan 8.230 nan 0.000 0.379 101 T N -2.414 112.235 114.554 0.158 0.000 3.555 101 T HA 0.174 4.524 4.350 -0.000 0.000 0.290 101 T C 0.508 175.275 174.700 0.113 0.000 0.893 101 T CA 0.696 62.867 62.100 0.119 0.000 1.029 101 T CB -0.192 68.738 68.868 0.104 0.000 1.188 101 T HN -0.021 nan 8.240 nan 0.000 0.526 102 N N 0.667 119.422 118.700 0.093 0.000 2.378 102 N HA 0.271 5.011 4.740 -0.000 0.000 0.243 102 N C 0.439 175.985 175.510 0.060 0.000 1.137 102 N CA -0.253 52.833 53.050 0.060 0.000 0.862 102 N CB -0.302 38.194 38.487 0.014 0.000 1.116 102 N HN 0.539 nan 8.380 nan 0.000 0.499 103 W N 1.277 122.547 121.300 -0.049 0.000 2.318 103 W HA -0.287 4.373 4.660 -0.000 0.000 0.313 103 W C 1.684 178.172 176.519 -0.052 0.000 1.221 103 W CA 1.793 59.099 57.345 -0.065 0.000 1.266 103 W CB 0.151 29.570 29.460 -0.067 0.000 1.150 103 W HN 0.135 nan 8.180 nan 0.000 0.496 104 K N -1.185 119.397 120.400 0.302 0.000 1.990 104 K HA -0.264 4.056 4.320 -0.000 0.000 0.225 104 K C 1.775 178.371 176.600 -0.006 0.000 1.053 104 K CA 2.384 58.779 56.287 0.180 0.000 0.982 104 K CB -1.587 30.988 32.500 0.125 0.000 0.734 104 K HN -0.041 nan 8.250 nan 0.000 0.448 105 T N 1.024 115.566 114.554 -0.020 0.000 2.869 105 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 105 T C 1.954 176.565 174.700 -0.149 0.000 1.082 105 T CA 1.163 63.223 62.100 -0.066 0.000 1.123 105 T CB -0.240 68.604 68.868 -0.041 0.000 0.856 105 T HN 0.070 nan 8.240 nan 0.000 0.499 106 V N 2.173 121.944 119.914 -0.238 0.000 2.283 106 V HA -0.145 3.975 4.120 -0.000 0.000 0.243 106 V C 2.559 178.350 176.094 -0.505 0.000 1.039 106 V CA 1.913 63.979 62.300 -0.389 0.000 1.016 106 V CB -0.553 30.952 31.823 -0.530 0.000 0.650 106 V HN 0.543 nan 8.190 nan 0.000 0.449 107 R N 0.312 120.372 120.500 -0.733 0.000 2.303 107 R HA -0.185 4.155 4.340 -0.000 0.000 0.225 107 R C 1.906 178.029 176.300 -0.295 0.000 1.114 107 R CA 1.159 56.874 56.100 -0.642 0.000 1.007 107 R CB -0.438 29.418 30.300 -0.741 0.000 0.861 107 R HN 0.438 nan 8.270 nan 0.000 0.471 108 Q N 1.076 120.743 119.800 -0.222 0.000 2.045 108 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 108 Q C 1.883 177.816 176.000 -0.113 0.000 0.991 108 Q CA 2.194 57.921 55.803 -0.127 0.000 0.851 108 Q CB -0.314 28.365 28.738 -0.099 0.000 0.911 108 Q HN 0.388 nan 8.270 nan 0.000 0.418 109 S N 0.032 115.654 115.700 -0.131 0.000 2.524 109 S HA 0.163 4.633 4.470 -0.000 0.000 0.216 109 S C 1.930 176.463 174.600 -0.111 0.000 0.987 109 S CA -0.191 57.946 58.200 -0.104 0.000 0.909 109 S CB 0.153 63.295 63.200 -0.096 0.000 0.781 109 S HN 0.263 nan 8.310 nan 0.000 0.521 110 I N 1.903 122.379 120.570 -0.156 0.000 2.335 110 I HA -0.209 3.961 4.170 -0.000 0.000 0.251 110 I C 2.483 178.548 176.117 -0.087 0.000 1.129 110 I CA 1.222 62.436 61.300 -0.144 0.000 1.402 110 I CB -0.237 37.634 38.000 -0.215 0.000 1.069 110 I HN 0.241 nan 8.210 nan 0.000 0.424 111 K N 1.435 121.789 120.400 -0.077 0.000 2.186 111 K HA -0.146 4.174 4.320 -0.000 0.000 0.202 111 K C 2.199 178.779 176.600 -0.033 0.000 1.052 111 K CA 0.656 56.919 56.287 -0.040 0.000 0.965 111 K CB 0.032 32.514 32.500 -0.029 0.000 0.746 111 K HN -0.017 nan 8.250 nan 0.000 0.457 112 R N 1.606 122.080 120.500 -0.043 0.000 2.397 112 R HA -0.020 4.320 4.340 -0.000 0.000 0.213 112 R C 1.814 178.095 176.300 -0.032 0.000 1.102 112 R CA 0.654 56.733 56.100 -0.034 0.000 1.040 112 R CB -0.515 29.761 30.300 -0.040 0.000 0.844 112 R HN 0.412 nan 8.270 nan 0.000 0.478 113 L N -0.874 120.327 121.223 -0.037 0.000 2.200 113 L HA 0.061 4.401 4.340 -0.000 0.000 0.200 113 L C 1.803 178.662 176.870 -0.017 0.000 1.072 113 L CA 0.846 55.668 54.840 -0.030 0.000 0.787 113 L CB -0.200 41.836 42.059 -0.039 0.000 0.957 113 L HN 0.106 nan 8.230 nan 0.000 0.459 114 K N 0.479 120.871 120.400 -0.014 0.000 1.969 114 K HA -0.221 4.099 4.320 -0.000 0.000 0.216 114 K C 1.031 177.630 176.600 -0.003 0.000 1.048 114 K CA 2.064 58.349 56.287 -0.004 0.000 0.948 114 K CB -0.330 32.171 32.500 0.002 0.000 0.726 114 K HN 0.487 nan 8.250 nan 0.000 0.442 115 D N 0.512 120.910 120.400 -0.003 0.000 2.403 115 D HA -0.104 4.536 4.640 -0.000 0.000 0.260 115 D C 1.020 177.321 176.300 0.002 0.000 1.243 115 D CA 0.460 54.460 54.000 0.000 0.000 0.918 115 D CB -0.129 40.672 40.800 0.001 0.000 0.939 115 D HN 0.220 nan 8.370 nan 0.000 0.507 116 L N -1.156 120.066 121.223 -0.001 0.000 2.766 116 L HA 0.171 4.511 4.340 -0.000 0.000 0.241 116 L C 2.041 178.913 176.870 0.003 0.000 1.080 116 L CA -0.088 54.754 54.840 0.003 0.000 0.909 116 L CB 0.446 42.504 42.059 -0.003 0.000 1.277 116 L HN -0.089 nan 8.230 nan 0.000 0.510 117 E N -0.065 120.133 120.200 -0.003 0.000 2.028 117 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 117 E C 1.462 178.051 176.600 -0.018 0.000 0.988 117 E CA 1.927 58.322 56.400 -0.009 0.000 0.799 117 E CB 0.074 29.769 29.700 -0.008 0.000 0.755 117 E HN 0.419 nan 8.360 nan 0.000 0.447 118 T N -0.719 113.827 114.554 -0.014 0.000 3.308 118 T HA 0.006 4.356 4.350 -0.000 0.000 0.255 118 T C 1.314 176.008 174.700 -0.010 0.000 1.162 118 T CA 0.226 62.313 62.100 -0.022 0.000 1.031 118 T CB 0.188 69.048 68.868 -0.013 0.000 0.973 118 T HN 0.011 nan 8.240 nan 0.000 0.544 119 Q N 0.978 120.781 119.800 0.006 0.000 2.339 119 Q HA 0.044 4.384 4.340 -0.000 0.000 0.205 119 Q C 2.561 178.597 176.000 0.060 0.000 0.925 119 Q CA 1.299 57.129 55.803 0.044 0.000 0.898 119 Q CB 0.182 28.950 28.738 0.050 0.000 1.013 119 Q HN 0.803 nan 8.270 nan 0.000 0.504 120 S N -0.422 115.275 115.700 -0.005 0.000 2.470 120 S HA -0.066 4.404 4.470 -0.000 0.000 0.225 120 S C 1.779 176.193 174.600 -0.310 0.000 1.006 120 S CA 0.378 58.540 58.200 -0.063 0.000 0.934 120 S CB 0.206 63.387 63.200 -0.032 0.000 0.778 120 S HN 0.261 nan 8.310 nan 0.000 0.517 121 Q N 1.266 120.924 119.800 -0.236 0.000 1.940 121 Q HA 0.043 4.382 4.340 -0.000 0.000 0.200 121 Q C -0.060 175.726 176.000 -0.357 0.000 0.977 121 Q CA 0.788 56.419 55.803 -0.285 0.000 0.841 121 Q CB -0.244 28.406 28.738 -0.146 0.000 0.901 121 Q HN 0.416 nan 8.270 nan 0.000 0.446 122 D N -0.208 120.093 120.400 -0.164 0.000 2.278 122 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 122 D C 0.014 176.335 176.300 0.036 0.000 1.347 122 D CA 0.856 54.815 54.000 -0.069 0.000 0.945 122 D CB 0.106 40.902 40.800 -0.006 0.000 1.175 122 D HN 0.495 nan 8.370 nan 0.000 0.519 123 G N -0.952 107.941 108.800 0.155 0.000 3.284 123 G HA2 0.225 4.185 3.960 -0.000 0.000 0.251 123 G HA3 0.225 4.185 3.960 -0.000 0.000 0.251 123 G C 0.395 175.454 174.900 0.264 0.000 0.913 123 G CA 0.065 45.357 45.100 0.321 0.000 1.947 123 G HN 0.344 nan 8.290 nan 0.000 0.635 124 T N -0.193 114.583 114.554 0.369 0.000 3.641 124 T HA 0.198 4.548 4.350 -0.000 0.000 0.313 124 T C 0.875 175.730 174.700 0.258 0.000 0.952 124 T CA -0.437 61.787 62.100 0.206 0.000 1.004 124 T CB -0.573 68.366 68.868 0.119 0.000 1.209 124 T HN 0.419 nan 8.240 nan 0.000 0.493 125 F N -0.965 118.983 119.950 -0.003 0.000 2.678 125 F HA 0.639 5.166 4.527 -0.000 0.000 0.305 125 F C 0.838 176.636 175.800 -0.004 0.000 1.090 125 F CA -0.525 57.473 58.000 -0.004 0.000 1.272 125 F CB 0.406 39.404 39.000 -0.003 0.000 1.060 125 F HN 0.119 nan 8.300 nan 0.000 0.576 126 D N 0.616 120.773 120.400 -0.405 0.000 2.523 126 D HA 0.076 4.716 4.640 -0.000 0.000 0.269 126 D C 0.289 176.452 176.300 -0.229 0.000 1.374 126 D CA -0.101 53.650 54.000 -0.416 0.000 0.820 126 D CB 0.482 40.840 40.800 -0.736 0.000 1.211 126 D HN 0.301 nan 8.370 nan 0.000 0.502 127 K N 0.257 120.574 120.400 -0.139 0.000 2.386 127 K HA 0.308 4.627 4.320 -0.000 0.000 0.249 127 K C 0.794 177.360 176.600 -0.057 0.000 1.055 127 K CA -0.823 55.416 56.287 -0.079 0.000 0.930 127 K CB 0.915 33.391 32.500 -0.040 0.000 1.230 127 K HN -0.152 nan 8.250 nan 0.000 0.507 128 L N -0.705 120.495 121.223 -0.038 0.000 5.323 128 L HA -0.266 4.074 4.340 -0.000 0.000 0.053 128 L C -0.282 176.567 176.870 -0.034 0.000 3.097 128 L CA 2.858 57.681 54.840 -0.029 0.000 1.447 128 L CB -2.370 39.676 42.059 -0.021 0.000 2.992 128 L HN 1.227 nan 8.230 nan 0.000 0.968 129 T N -2.099 112.436 114.554 -0.032 0.000 2.916 129 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 129 T C 0.756 175.436 174.700 -0.034 0.000 1.031 129 T CA -0.445 61.636 62.100 -0.032 0.000 0.993 129 T CB 2.432 71.286 68.868 -0.023 0.000 1.045 129 T HN 0.420 nan 8.240 nan 0.000 0.454 130 K N 1.396 121.773 120.400 -0.038 0.000 2.173 130 K HA -0.200 4.120 4.320 -0.000 0.000 0.207 130 K C 2.029 178.615 176.600 -0.023 0.000 1.046 130 K CA 1.643 57.908 56.287 -0.036 0.000 0.929 130 K CB -0.257 32.223 32.500 -0.034 0.000 0.720 130 K HN 0.838 nan 8.250 nan 0.000 0.453 131 K N 1.514 121.903 120.400 -0.019 0.000 1.977 131 K HA -0.253 4.067 4.320 -0.000 0.000 0.218 131 K C 1.961 178.554 176.600 -0.012 0.000 1.051 131 K CA 2.156 58.435 56.287 -0.014 0.000 0.953 131 K CB -0.295 32.197 32.500 -0.013 0.000 0.727 131 K HN -0.084 nan 8.250 nan 0.000 0.445 132 E N 0.629 120.821 120.200 -0.012 0.000 2.273 132 E HA -0.190 4.159 4.350 -0.000 0.000 0.198 132 E C 1.512 178.108 176.600 -0.006 0.000 1.002 132 E CA 1.452 57.846 56.400 -0.009 0.000 0.828 132 E CB -0.324 29.370 29.700 -0.010 0.000 0.747 132 E HN 0.475 nan 8.360 nan 0.000 0.491 133 A N 0.428 123.243 122.820 -0.009 0.000 1.851 133 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 133 A C 2.226 179.814 177.584 0.007 0.000 1.195 133 A CA 1.756 53.792 52.037 -0.002 0.000 0.622 133 A CB -0.699 18.293 19.000 -0.014 0.000 0.831 133 A HN 0.360 nan 8.150 nan 0.000 0.444 134 L N -1.074 120.151 121.223 0.003 0.000 2.446 134 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 134 L C 2.498 179.369 176.870 0.001 0.000 1.116 134 L CA 0.373 55.215 54.840 0.005 0.000 0.844 134 L CB -0.457 41.604 42.059 0.003 0.000 0.970 134 L HN 0.425 nan 8.230 nan 0.000 0.457 135 M N -0.687 118.912 119.600 -0.002 0.000 2.394 135 M HA -0.104 4.376 4.480 -0.000 0.000 0.264 135 M C 2.180 178.477 176.300 -0.004 0.000 1.073 135 M CA 1.400 56.697 55.300 -0.005 0.000 1.111 135 M CB -0.306 32.290 32.600 -0.006 0.000 1.401 135 M HN 0.213 nan 8.290 nan 0.000 0.448 136 R N 0.347 120.847 120.500 -0.001 0.000 2.051 136 R HA -0.065 4.275 4.340 -0.000 0.000 0.225 136 R C 2.500 178.800 176.300 0.001 0.000 1.155 136 R CA 2.015 58.115 56.100 0.001 0.000 0.945 136 R CB -0.955 29.349 30.300 0.007 0.000 0.840 136 R HN 0.443 nan 8.270 nan 0.000 0.432 137 T N 0.093 114.652 114.554 0.008 0.000 2.792 137 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 137 T C 1.909 176.607 174.700 -0.003 0.000 1.059 137 T CA 1.007 63.112 62.100 0.007 0.000 1.136 137 T CB -0.265 68.612 68.868 0.015 0.000 0.846 137 T HN 0.097 nan 8.240 nan 0.000 0.489 138 R N 1.110 121.607 120.500 -0.006 0.000 2.154 138 R HA -0.187 4.153 4.340 -0.000 0.000 0.236 138 R C 2.474 178.762 176.300 -0.019 0.000 1.121 138 R CA 2.370 58.463 56.100 -0.012 0.000 0.915 138 R CB -1.049 29.244 30.300 -0.012 0.000 0.856 138 R HN 0.728 nan 8.270 nan 0.000 0.431 139 E N 0.504 120.693 120.200 -0.019 0.000 2.065 139 E HA -0.209 4.141 4.350 -0.000 0.000 0.201 139 E C 2.205 178.787 176.600 -0.030 0.000 1.016 139 E CA 1.356 57.740 56.400 -0.026 0.000 0.818 139 E CB -0.171 29.515 29.700 -0.024 0.000 0.749 139 E HN 0.266 nan 8.360 nan 0.000 0.453 140 L N 0.439 121.649 121.223 -0.021 0.000 2.127 140 L HA -0.213 4.127 4.340 -0.000 0.000 0.211 140 L C 2.144 178.999 176.870 -0.026 0.000 1.089 140 L CA 1.469 56.297 54.840 -0.020 0.000 0.757 140 L CB -0.327 41.727 42.059 -0.009 0.000 0.899 140 L HN 0.260 nan 8.230 nan 0.000 0.434 141 E N -0.487 119.697 120.200 -0.026 0.000 2.274 141 E HA -0.171 4.179 4.350 -0.000 0.000 0.194 141 E C 2.009 178.576 176.600 -0.055 0.000 0.996 141 E CA 0.630 57.010 56.400 -0.033 0.000 0.840 141 E CB 0.149 29.833 29.700 -0.026 0.000 0.772 141 E HN 0.461 nan 8.360 nan 0.000 0.491 142 K N 0.677 121.042 120.400 -0.058 0.000 1.991 142 K HA -0.030 4.289 4.320 -0.000 0.000 0.207 142 K C 2.064 178.614 176.600 -0.084 0.000 1.045 142 K CA 0.978 57.218 56.287 -0.077 0.000 0.937 142 K CB -0.051 32.410 32.500 -0.064 0.000 0.720 142 K HN 0.064 nan 8.250 nan 0.000 0.438 143 L N 1.046 122.229 121.223 -0.067 0.000 2.240 143 L HA -0.044 4.296 4.340 -0.000 0.000 0.211 143 L C 1.932 178.767 176.870 -0.059 0.000 1.106 143 L CA 0.569 55.368 54.840 -0.069 0.000 0.793 143 L CB -0.225 41.796 42.059 -0.063 0.000 0.927 143 L HN 0.121 nan 8.230 nan 0.000 0.446 144 E N 0.259 120.432 120.200 -0.046 0.000 2.515 144 E HA -0.150 4.200 4.350 -0.000 0.000 0.201 144 E C 1.183 177.760 176.600 -0.040 0.000 1.071 144 E CA 0.626 57.008 56.400 -0.031 0.000 0.880 144 E CB 0.018 29.707 29.700 -0.018 0.000 0.828 144 E HN 0.557 nan 8.360 nan 0.000 0.540 145 N N -0.702 117.957 118.700 -0.068 0.000 2.646 145 N HA -0.068 4.672 4.740 -0.000 0.000 0.214 145 N C 1.201 176.668 175.510 -0.072 0.000 1.042 145 N CA 0.737 53.735 53.050 -0.088 0.000 0.925 145 N CB 0.353 38.733 38.487 -0.178 0.000 1.383 145 N HN -0.052 nan 8.380 nan 0.000 0.439 146 S N -0.491 115.152 115.700 -0.095 0.000 2.634 146 S HA 0.284 4.754 4.470 -0.000 0.000 0.221 146 S C 0.773 175.316 174.600 -0.094 0.000 0.952 146 S CA -0.036 58.126 58.200 -0.064 0.000 0.930 146 S CB 0.036 63.193 63.200 -0.072 0.000 0.780 146 S HN 0.334 nan 8.310 nan 0.000 0.498 147 L N -0.712 120.455 121.223 -0.093 0.000 3.689 147 L HA 0.355 4.695 4.340 -0.000 0.000 0.344 147 L C 2.160 178.999 176.870 -0.051 0.000 1.221 147 L CA 0.193 54.985 54.840 -0.080 0.000 1.171 147 L CB -0.362 41.650 42.059 -0.079 0.000 1.540 147 L HN 0.364 nan 8.230 nan 0.000 0.631 148 G N 0.742 109.499 108.800 -0.072 0.000 2.547 148 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.221 148 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.221 148 G C 1.169 176.094 174.900 0.041 0.000 1.140 148 G CA 1.010 46.096 45.100 -0.024 0.000 0.760 148 G HN 0.432 nan 8.290 nan 0.000 0.583 149 G N -0.548 108.212 108.800 -0.068 0.000 3.882 149 G HA2 0.482 4.442 3.960 -0.000 0.000 0.283 149 G HA3 0.482 4.442 3.960 -0.000 0.000 0.283 149 G C -0.322 174.736 174.900 0.264 0.000 1.283 149 G CA -0.358 44.869 45.100 0.211 0.000 1.402 149 G HN 0.569 nan 8.290 nan 0.000 0.618 150 I N -1.077 119.623 120.570 0.216 0.000 2.495 150 I HA 0.213 4.383 4.170 -0.000 0.000 0.251 150 I C -0.564 175.671 176.117 0.196 0.000 1.339 150 I CA -0.326 61.163 61.300 0.315 0.000 1.181 150 I CB 0.340 38.485 38.000 0.241 0.000 1.539 150 I HN 0.121 nan 8.210 nan 0.000 0.458 151 K N 2.988 123.522 120.400 0.223 0.000 2.589 151 K HA 0.121 4.441 4.320 -0.000 0.000 0.218 151 K C 0.684 177.399 176.600 0.192 0.000 1.468 151 K CA 0.258 56.630 56.287 0.143 0.000 1.002 151 K CB 0.731 33.281 32.500 0.083 0.000 1.200 151 K HN 0.568 nan 8.250 nan 0.000 0.614 152 D N 1.596 122.166 120.400 0.284 0.000 2.154 152 D HA -0.111 4.529 4.640 -0.000 0.000 0.211 152 D C 1.039 177.579 176.300 0.400 0.000 0.977 152 D CA 0.154 54.333 54.000 0.298 0.000 0.869 152 D CB -0.531 40.422 40.800 0.255 0.000 1.022 152 D HN -0.044 nan 8.370 nan 0.000 0.461 153 M N 1.148 121.155 119.600 0.678 0.000 2.151 153 M HA -0.128 4.352 4.480 -0.000 0.000 0.546 153 M C 0.782 177.205 176.300 0.206 0.000 1.279 153 M CA 0.874 56.343 55.300 0.281 0.000 0.613 153 M CB 0.388 32.916 32.600 -0.120 0.000 1.928 153 M HN 0.293 nan 8.290 nan 0.000 0.574 154 G N 3.024 111.853 108.800 0.048 0.000 3.042 154 G HA2 0.468 4.428 3.960 -0.000 0.000 0.212 154 G HA3 0.468 4.428 3.960 -0.000 0.000 0.212 154 G C 0.529 175.237 174.900 -0.319 0.000 1.166 154 G CA 0.460 45.542 45.100 -0.029 0.000 0.767 154 G HN 1.026 nan 8.290 nan 0.000 0.546 155 G N -0.502 107.951 108.800 -0.579 0.000 2.725 155 G HA2 0.390 4.350 3.960 -0.000 0.000 0.098 155 G HA3 0.390 4.350 3.960 -0.000 0.000 0.098 155 G C -1.860 172.469 174.900 -0.953 0.000 1.188 155 G CA -0.607 43.962 45.100 -0.886 0.000 1.237 155 G HN 0.184 nan 8.290 nan 0.000 0.596 156 L N 2.371 123.247 121.223 -0.579 0.000 2.372 156 L HA 0.508 4.848 4.340 -0.000 0.000 0.273 156 L C -2.373 174.348 176.870 -0.249 0.000 0.989 156 L CA -1.209 53.380 54.840 -0.418 0.000 0.841 156 L CB 1.777 43.646 42.059 -0.317 0.000 1.225 156 L HN 0.179 nan 8.230 nan 0.000 0.414 157 P HA -0.034 nan 4.420 nan 0.000 0.261 157 P C -0.057 177.221 177.300 -0.037 0.000 1.165 157 P CA 0.295 63.331 63.100 -0.106 0.000 0.759 157 P CB 0.618 32.281 31.700 -0.061 0.000 0.772 158 D N 1.109 121.506 120.400 -0.006 0.000 2.371 158 D HA 0.139 4.779 4.640 -0.000 0.000 0.221 158 D C 0.529 176.857 176.300 0.047 0.000 0.986 158 D CA 0.960 54.967 54.000 0.011 0.000 0.899 158 D CB 0.158 40.966 40.800 0.014 0.000 0.902 158 D HN 0.433 nan 8.370 nan 0.000 0.530 159 A N 0.102 122.959 122.820 0.062 0.000 2.572 159 A HA 0.674 4.994 4.320 -0.000 0.000 0.295 159 A C -1.775 175.872 177.584 0.105 0.000 1.072 159 A CA -0.749 51.356 52.037 0.114 0.000 0.691 159 A CB 1.255 20.312 19.000 0.095 0.000 1.291 159 A HN 0.129 nan 8.150 nan 0.000 0.404 160 L N 1.117 122.436 121.223 0.159 0.000 2.438 160 L HA 0.849 5.189 4.340 -0.000 0.000 0.270 160 L C -1.910 175.067 176.870 0.178 0.000 0.972 160 L CA -0.536 54.381 54.840 0.128 0.000 0.831 160 L CB 1.459 43.580 42.059 0.103 0.000 1.273 160 L HN 0.730 nan 8.230 nan 0.000 0.405 161 F N 6.053 125.962 119.950 -0.070 0.000 2.426 161 F HA 0.757 5.284 4.527 -0.000 0.000 0.348 161 F C -1.037 174.752 175.800 -0.019 0.000 1.124 161 F CA -0.357 57.596 58.000 -0.079 0.000 1.008 161 F CB 1.647 40.516 39.000 -0.218 0.000 1.139 161 F HN 0.419 nan 8.300 nan 0.000 0.452 162 V N 7.406 126.955 119.914 -0.609 0.000 3.160 162 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 162 V C -1.009 174.786 176.094 -0.498 0.000 1.181 162 V CA -0.468 61.608 62.300 -0.373 0.000 1.047 162 V CB 2.069 33.794 31.823 -0.163 0.000 1.068 162 V HN 0.862 nan 8.190 nan 0.000 0.441 163 I N 1.035 121.449 120.570 -0.260 0.000 6.067 163 I HA 0.503 4.673 4.170 -0.000 0.000 0.228 163 I C 0.194 176.234 176.117 -0.128 0.000 0.732 163 I CA 0.134 61.309 61.300 -0.208 0.000 2.350 163 I CB 0.306 38.235 38.000 -0.119 0.000 1.383 163 I HN 0.818 nan 8.210 nan 0.000 0.496 164 D N 1.241 121.595 120.400 -0.077 0.000 2.356 164 D HA 0.228 4.868 4.640 -0.000 0.000 0.272 164 D C 0.947 177.269 176.300 0.036 0.000 1.337 164 D CA 0.837 54.836 54.000 -0.003 0.000 0.970 164 D CB 0.599 41.422 40.800 0.039 0.000 1.092 164 D HN 0.569 nan 8.370 nan 0.000 0.516 165 A N 4.991 127.815 122.820 0.005 0.000 2.292 165 A HA -0.321 3.999 4.320 -0.000 0.000 0.215 165 A C 1.929 179.544 177.584 0.051 0.000 1.339 165 A CA 2.239 54.276 52.037 0.001 0.000 0.895 165 A CB -0.952 18.043 19.000 -0.010 0.000 0.795 165 A HN 0.787 nan 8.150 nan 0.000 0.529 166 D N -1.343 119.082 120.400 0.042 0.000 2.280 166 D HA -0.273 4.367 4.640 -0.000 0.000 0.206 166 D C 1.488 177.836 176.300 0.081 0.000 0.988 166 D CA 2.056 56.061 54.000 0.008 0.000 0.886 166 D CB -0.845 39.906 40.800 -0.082 0.000 0.914 166 D HN 0.839 nan 8.370 nan 0.000 0.473 167 H N 0.871 119.966 119.070 0.042 0.000 2.276 167 H HA -0.043 4.513 4.556 -0.000 0.000 0.301 167 H C 1.179 176.561 175.328 0.091 0.000 1.073 167 H CA 1.852 57.942 56.048 0.070 0.000 1.311 167 H CB 0.353 30.137 29.762 0.036 0.000 1.379 167 H HN 0.016 nan 8.280 nan 0.000 0.494 168 E N 0.305 120.617 120.200 0.188 0.000 2.403 168 E HA -0.051 4.299 4.350 -0.000 0.000 0.188 168 E C 1.321 177.763 176.600 -0.264 0.000 1.056 168 E CA 0.346 56.703 56.400 -0.071 0.000 0.892 168 E CB -0.360 29.277 29.700 -0.106 0.000 1.049 168 E HN 0.830 nan 8.360 nan 0.000 0.465 169 H N 0.274 119.230 119.070 -0.189 0.000 2.431 169 H HA -0.142 4.414 4.556 -0.000 0.000 0.297 169 H C 1.666 176.800 175.328 -0.323 0.000 1.115 169 H CA 1.375 57.300 56.048 -0.205 0.000 1.277 169 H CB -0.140 29.546 29.762 -0.127 0.000 1.372 169 H HN 0.038 nan 8.280 nan 0.000 0.516 170 I N 1.362 121.230 120.570 -1.169 0.000 2.423 170 I HA -0.222 3.948 4.170 -0.000 0.000 0.254 170 I C 2.665 177.981 176.117 -1.335 0.000 1.151 170 I CA 1.169 61.821 61.300 -1.079 0.000 1.421 170 I CB -1.604 35.908 38.000 -0.813 0.000 1.079 170 I HN 0.628 nan 8.210 nan 0.000 0.431 171 A N 1.390 123.278 122.820 -1.553 0.000 1.854 171 A HA -0.107 4.213 4.320 -0.000 0.000 0.214 171 A C 2.280 179.600 177.584 -0.440 0.000 1.192 171 A CA 1.136 52.358 52.037 -1.360 0.000 0.611 171 A CB -0.723 17.804 19.000 -0.789 0.000 0.832 171 A HN 0.373 nan 8.150 nan 0.000 0.442 172 I N -0.574 119.806 120.570 -0.317 0.000 2.614 172 I HA -0.187 3.983 4.170 -0.000 0.000 0.258 172 I C 2.378 178.423 176.117 -0.120 0.000 1.189 172 I CA 0.956 62.167 61.300 -0.147 0.000 1.462 172 I CB -0.262 37.672 38.000 -0.109 0.000 1.092 172 I HN 0.157 nan 8.210 nan 0.000 0.442 173 K N 1.597 121.882 120.400 -0.192 0.000 2.057 173 K HA -0.171 4.149 4.320 -0.000 0.000 0.207 173 K C 1.725 178.305 176.600 -0.034 0.000 1.049 173 K CA 1.750 57.969 56.287 -0.114 0.000 0.931 173 K CB -0.008 32.389 32.500 -0.172 0.000 0.714 173 K HN 0.467 nan 8.250 nan 0.000 0.440 174 E N -0.857 119.345 120.200 0.005 0.000 2.364 174 E HA 0.068 4.418 4.350 -0.000 0.000 0.196 174 E C 1.816 178.482 176.600 0.110 0.000 0.990 174 E CA 0.372 56.845 56.400 0.123 0.000 0.886 174 E CB 0.183 30.070 29.700 0.312 0.000 0.866 174 E HN 0.239 nan 8.360 nan 0.000 0.493 175 A N 3.120 125.988 122.820 0.080 0.000 1.828 175 A HA -0.194 4.126 4.320 -0.000 0.000 0.215 175 A C 1.818 179.422 177.584 0.033 0.000 1.203 175 A CA 1.855 53.937 52.037 0.074 0.000 0.614 175 A CB -0.647 18.383 19.000 0.050 0.000 0.844 175 A HN 0.316 nan 8.150 nan 0.000 0.445 176 N N -0.178 118.526 118.700 0.006 0.000 2.362 176 N HA -0.013 4.727 4.740 -0.000 0.000 0.204 176 N C 0.462 175.972 175.510 0.000 0.000 1.166 176 N CA 0.661 53.710 53.050 -0.003 0.000 0.831 176 N CB -0.626 37.850 38.487 -0.018 0.000 1.008 176 N HN 0.440 nan 8.380 nan 0.000 0.472 177 N N 0.060 118.767 118.700 0.012 0.000 2.412 177 N HA 0.063 4.803 4.740 -0.000 0.000 0.184 177 N C 0.592 176.114 175.510 0.020 0.000 1.101 177 N CA 0.279 53.338 53.050 0.016 0.000 0.881 177 N CB 0.139 38.642 38.487 0.026 0.000 0.969 177 N HN 0.176 nan 8.380 nan 0.000 0.459 178 L N -1.499 119.736 121.223 0.021 0.000 2.624 178 L HA 0.418 4.758 4.340 -0.000 0.000 0.222 178 L C 0.708 177.579 176.870 0.000 0.000 1.046 178 L CA 1.134 55.982 54.840 0.012 0.000 0.872 178 L CB -0.401 41.668 42.059 0.016 0.000 1.190 178 L HN 0.259 nan 8.230 nan 0.000 0.487 179 G N 1.409 110.209 108.800 0.001 0.000 2.610 179 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.136 179 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.136 179 G C -0.443 174.454 174.900 -0.006 0.000 1.070 179 G CA -0.586 44.511 45.100 -0.005 0.000 0.812 179 G HN -0.001 nan 8.290 nan 0.000 0.495 180 I N 0.877 121.447 120.570 -0.001 0.000 2.405 180 I HA 0.316 4.486 4.170 -0.000 0.000 0.280 180 I C -2.024 174.091 176.117 -0.003 0.000 1.027 180 I CA -3.088 58.215 61.300 0.004 0.000 1.161 180 I CB 0.740 38.750 38.000 0.017 0.000 1.300 180 I HN -0.098 nan 8.210 nan 0.000 0.463 181 P HA -0.086 nan 4.420 nan 0.000 0.261 181 P C -0.239 176.997 177.300 -0.107 0.000 1.158 181 P CA 0.388 63.441 63.100 -0.079 0.000 0.758 181 P CB 0.446 32.091 31.700 -0.091 0.000 0.763 182 V N 5.668 125.482 119.914 -0.167 0.000 2.275 182 V HA 0.272 4.392 4.120 -0.000 0.000 0.272 182 V C -0.019 175.974 176.094 -0.169 0.000 1.028 182 V CA -0.265 61.971 62.300 -0.108 0.000 0.810 182 V CB -0.468 31.314 31.823 -0.070 0.000 1.043 182 V HN 0.346 nan 8.190 nan 0.000 0.453 183 F N 3.330 123.301 119.950 0.035 0.000 2.404 183 F HA 0.773 5.300 4.527 -0.000 0.000 0.345 183 F C 0.620 176.373 175.800 -0.078 0.000 1.110 183 F CA 0.043 58.067 58.000 0.040 0.000 1.130 183 F CB 1.532 40.565 39.000 0.054 0.000 1.129 183 F HN 0.574 nan 8.300 nan 0.000 0.500 184 A N 2.352 125.204 122.820 0.053 0.000 2.586 184 A HA 0.723 5.043 4.320 -0.000 0.000 0.290 184 A C -1.456 176.051 177.584 -0.128 0.000 1.086 184 A CA -0.757 51.183 52.037 -0.162 0.000 0.665 184 A CB 0.945 19.850 19.000 -0.158 0.000 1.279 184 A HN 0.616 nan 8.150 nan 0.000 0.423 185 I N 0.024 120.480 120.570 -0.190 0.000 2.997 185 I HA 0.461 4.631 4.170 -0.000 0.000 0.329 185 I C 0.433 176.502 176.117 -0.080 0.000 1.367 185 I CA -1.004 60.232 61.300 -0.107 0.000 0.902 185 I CB -0.180 37.770 38.000 -0.083 0.000 2.104 185 I HN 0.746 nan 8.210 nan 0.000 0.581 186 V N -0.345 119.524 119.914 -0.075 0.000 3.367 186 V HA 0.202 4.322 4.120 -0.000 0.000 0.304 186 V C 0.143 176.225 176.094 -0.020 0.000 1.131 186 V CA 0.330 62.604 62.300 -0.045 0.000 1.233 186 V CB 0.810 32.606 31.823 -0.045 0.000 1.021 186 V HN 0.637 nan 8.190 nan 0.000 0.497 187 D N 0.333 120.746 120.400 0.021 0.000 2.564 187 D HA 0.467 5.107 4.640 -0.000 0.000 0.273 187 D C 1.141 177.471 176.300 0.049 0.000 1.192 187 D CA 0.184 54.222 54.000 0.064 0.000 1.080 187 D CB 1.530 42.405 40.800 0.125 0.000 1.160 187 D HN 0.924 nan 8.370 nan 0.000 0.607 188 T N -1.791 112.815 114.554 0.088 0.000 3.252 188 T HA 0.004 4.354 4.350 -0.000 0.000 0.250 188 T C 0.704 175.459 174.700 0.091 0.000 1.123 188 T CA -0.208 61.928 62.100 0.060 0.000 1.006 188 T CB -0.493 68.429 68.868 0.090 0.000 0.992 188 T HN 0.398 nan 8.240 nan 0.000 0.547 189 N N 0.512 119.281 118.700 0.115 0.000 2.467 189 N HA 0.169 4.909 4.740 -0.000 0.000 0.278 189 N C -0.828 174.732 175.510 0.082 0.000 1.306 189 N CA -0.489 52.643 53.050 0.136 0.000 0.905 189 N CB 0.653 39.258 38.487 0.197 0.000 1.236 189 N HN 0.158 nan 8.380 nan 0.000 0.509 190 S N -0.061 115.661 115.700 0.036 0.000 2.709 190 S HA 0.250 4.720 4.470 -0.000 0.000 0.302 190 S C -1.158 173.432 174.600 -0.017 0.000 1.127 190 S CA -0.728 57.480 58.200 0.012 0.000 0.905 190 S CB 1.868 65.074 63.200 0.010 0.000 1.151 190 S HN 0.350 nan 8.310 nan 0.000 0.510 191 D N 1.630 122.017 120.400 -0.022 0.000 2.499 191 D HA 0.349 4.989 4.640 -0.000 0.000 0.225 191 D C -1.429 174.854 176.300 -0.029 0.000 1.124 191 D CA -1.998 51.984 54.000 -0.031 0.000 0.938 191 D CB 0.756 41.538 40.800 -0.031 0.000 1.014 191 D HN 0.087 nan 8.370 nan 0.000 0.517 192 P HA -0.006 nan 4.420 nan 0.000 0.233 192 P C 0.265 177.555 177.300 -0.016 0.000 1.167 192 P CA 0.316 63.408 63.100 -0.013 0.000 0.770 192 P CB 0.547 32.260 31.700 0.023 0.000 0.837 193 D N 0.175 120.558 120.400 -0.028 0.000 2.312 193 D HA -0.024 4.616 4.640 -0.000 0.000 0.211 193 D C 2.043 178.316 176.300 -0.044 0.000 0.964 193 D CA 1.076 55.054 54.000 -0.037 0.000 0.877 193 D CB -0.455 40.320 40.800 -0.041 0.000 0.924 193 D HN 0.265 nan 8.370 nan 0.000 0.515 194 G N -0.024 108.751 108.800 -0.042 0.000 2.887 194 G HA2 0.042 4.002 3.960 -0.000 0.000 0.211 194 G HA3 0.042 4.002 3.960 -0.000 0.000 0.211 194 G C 0.717 175.584 174.900 -0.055 0.000 1.152 194 G CA -0.119 44.953 45.100 -0.046 0.000 0.769 194 G HN 0.124 nan 8.290 nan 0.000 0.541 195 V N 3.353 123.235 119.914 -0.054 0.000 2.229 195 V HA 0.064 4.184 4.120 -0.000 0.000 0.245 195 V C 1.110 177.156 176.094 -0.081 0.000 1.243 195 V CA 0.006 62.270 62.300 -0.060 0.000 1.176 195 V CB -0.102 31.696 31.823 -0.042 0.000 1.323 195 V HN 0.459 nan 8.190 nan 0.000 0.499 196 D N 2.553 122.891 120.400 -0.104 0.000 2.191 196 D HA -0.257 4.383 4.640 -0.000 0.000 0.195 196 D C 0.288 176.393 176.300 -0.324 0.000 1.003 196 D CA 1.564 55.460 54.000 -0.174 0.000 0.867 196 D CB -0.231 40.500 40.800 -0.114 0.000 0.926 196 D HN 0.477 nan 8.370 nan 0.000 0.450 197 F N 0.324 120.116 119.950 -0.264 0.000 2.366 197 F HA 0.357 4.884 4.527 0.000 0.000 0.366 197 F C 0.060 175.841 175.800 -0.031 0.000 1.096 197 F CA -1.179 56.716 58.000 -0.176 0.000 1.060 197 F CB 1.742 40.497 39.000 -0.409 0.000 1.282 197 F HN -0.167 nan 8.300 nan 0.000 0.450 198 V N 5.786 125.759 119.914 0.099 0.000 2.716 198 V HA 0.646 4.766 4.120 -0.000 0.000 0.304 198 V C -0.498 175.645 176.094 0.082 0.000 1.053 198 V CA -0.463 61.879 62.300 0.071 0.000 0.984 198 V CB 1.685 33.554 31.823 0.076 0.000 1.021 198 V HN 0.572 nan 8.190 nan 0.000 0.467 199 I N 6.545 127.113 120.570 -0.005 0.000 2.563 199 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 199 I C -2.585 173.453 176.117 -0.131 0.000 1.123 199 I CA -1.598 59.701 61.300 -0.003 0.000 1.059 199 I CB 2.760 40.854 38.000 0.157 0.000 1.229 199 I HN 0.503 nan 8.210 nan 0.000 0.442 200 P HA 0.091 nan 4.420 nan 0.000 0.264 200 P C 0.027 177.337 177.300 0.016 0.000 1.537 200 P CA 0.358 63.248 63.100 -0.350 0.000 1.189 200 P CB 0.166 31.521 31.700 -0.575 0.000 1.687 201 G N 2.331 111.148 108.800 0.027 0.000 2.568 201 G HA2 0.262 4.222 3.960 -0.000 0.000 0.313 201 G HA3 0.262 4.222 3.960 -0.000 0.000 0.313 201 G C -0.848 174.126 174.900 0.123 0.000 1.227 201 G CA -1.025 44.111 45.100 0.060 0.000 0.979 201 G HN 0.357 nan 8.290 nan 0.000 0.486 202 N N 0.314 119.100 118.700 0.144 0.000 2.402 202 N HA 0.029 4.769 4.740 -0.000 0.000 0.259 202 N C 1.519 177.054 175.510 0.041 0.000 1.167 202 N CA -0.126 53.026 53.050 0.169 0.000 0.949 202 N CB 0.669 39.270 38.487 0.189 0.000 1.212 202 N HN 0.579 nan 8.380 nan 0.000 0.493 203 D N 2.911 123.353 120.400 0.070 0.000 2.172 203 D HA -0.252 4.388 4.640 -0.000 0.000 0.196 203 D C 0.067 176.342 176.300 -0.042 0.000 0.999 203 D CA 1.636 55.656 54.000 0.034 0.000 0.856 203 D CB 0.225 41.090 40.800 0.108 0.000 0.934 203 D HN 0.577 nan 8.370 nan 0.000 0.453 204 D N -0.547 119.746 120.400 -0.179 0.000 2.574 204 D HA 0.436 5.076 4.640 -0.000 0.000 0.210 204 D C -0.619 175.531 176.300 -0.251 0.000 1.277 204 D CA 0.658 54.511 54.000 -0.244 0.000 1.121 204 D CB 1.115 41.706 40.800 -0.349 0.000 1.192 204 D HN 0.219 nan 8.370 nan 0.000 0.602 205 A N 0.914 123.568 122.820 -0.277 0.000 1.524 205 A HA -0.199 4.121 4.320 -0.000 0.000 0.196 205 A C 1.107 178.641 177.584 -0.085 0.000 1.263 205 A CA 0.313 52.256 52.037 -0.157 0.000 0.624 205 A CB -1.371 17.534 19.000 -0.159 0.000 1.151 205 A HN 0.501 nan 8.150 nan 0.000 0.179 206 I N 2.699 123.237 120.570 -0.052 0.000 2.567 206 I HA -0.184 3.986 4.170 -0.000 0.000 0.257 206 I C 2.301 178.401 176.117 -0.028 0.000 1.184 206 I CA 1.755 63.037 61.300 -0.029 0.000 1.451 206 I CB -0.570 37.421 38.000 -0.016 0.000 1.089 206 I HN 0.807 nan 8.210 nan 0.000 0.441 207 R N 0.497 120.973 120.500 -0.041 0.000 2.152 207 R HA -0.118 4.222 4.340 -0.000 0.000 0.232 207 R C 1.981 178.256 176.300 -0.041 0.000 1.117 207 R CA 1.407 57.481 56.100 -0.044 0.000 0.981 207 R CB -0.330 29.932 30.300 -0.064 0.000 0.870 207 R HN 0.387 nan 8.270 nan 0.000 0.451 208 A N 0.958 123.754 122.820 -0.040 0.000 1.956 208 A HA -0.005 4.315 4.320 -0.000 0.000 0.212 208 A C 2.374 179.963 177.584 0.008 0.000 1.188 208 A CA 0.665 52.679 52.037 -0.039 0.000 0.675 208 A CB -0.286 18.687 19.000 -0.046 0.000 0.845 208 A HN 0.148 nan 8.150 nan 0.000 0.455 209 V N -0.707 119.217 119.914 0.017 0.000 2.295 209 V HA -0.217 3.903 4.120 -0.000 0.000 0.246 209 V C 2.462 178.614 176.094 0.097 0.000 1.049 209 V CA 2.740 65.080 62.300 0.067 0.000 1.024 209 V CB -2.265 29.583 31.823 0.041 0.000 0.648 209 V HN 0.583 nan 8.190 nan 0.000 0.447 210 T N -0.059 114.522 114.554 0.046 0.000 2.643 210 T HA -0.096 4.254 4.350 -0.000 0.000 0.264 210 T C 1.952 176.672 174.700 0.033 0.000 1.045 210 T CA 1.701 63.820 62.100 0.032 0.000 1.155 210 T CB -0.892 67.975 68.868 -0.000 0.000 0.863 210 T HN 0.385 nan 8.240 nan 0.000 0.420 211 L N -0.200 121.024 121.223 0.001 0.000 2.784 211 L HA 0.087 4.427 4.340 -0.000 0.000 0.247 211 L C 1.539 178.379 176.870 -0.051 0.000 1.162 211 L CA 1.134 55.944 54.840 -0.049 0.000 0.881 211 L CB -0.473 41.529 42.059 -0.096 0.000 1.032 211 L HN 0.447 nan 8.230 nan 0.000 0.446 212 Y N -2.079 118.203 120.300 -0.030 0.000 2.476 212 Y HA 0.176 4.726 4.550 -0.000 0.000 0.274 212 Y C 1.610 177.495 175.900 -0.026 0.000 1.120 212 Y CA -0.429 57.666 58.100 -0.008 0.000 1.214 212 Y CB 0.837 39.340 38.460 0.071 0.000 1.285 212 Y HN -0.056 nan 8.280 nan 0.000 0.520 213 L N 0.965 122.311 121.223 0.205 0.000 2.994 213 L HA 0.095 4.435 4.340 -0.000 0.000 0.256 213 L C 0.893 177.766 176.870 0.006 0.000 1.315 213 L CA 1.194 56.087 54.840 0.088 0.000 1.143 213 L CB -0.537 41.616 42.059 0.156 0.000 1.530 213 L HN 0.519 nan 8.230 nan 0.000 0.422 214 G N -2.430 106.368 108.800 -0.003 0.000 4.195 214 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.150 214 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.150 214 G C 1.064 175.946 174.900 -0.031 0.000 1.058 214 G CA 0.424 45.503 45.100 -0.034 0.000 0.859 214 G HN 0.318 nan 8.290 nan 0.000 0.547 215 A N 0.775 123.596 122.820 0.003 0.000 1.898 215 A HA 0.286 4.606 4.320 -0.000 0.000 0.216 215 A C 2.428 180.025 177.584 0.021 0.000 1.181 215 A CA 2.329 54.360 52.037 -0.010 0.000 0.620 215 A CB -0.482 18.472 19.000 -0.077 0.000 0.819 215 A HN 0.629 nan 8.150 nan 0.000 0.442 216 V N -0.389 119.545 119.914 0.033 0.000 2.407 216 V HA -0.078 4.042 4.120 -0.000 0.000 0.245 216 V C 2.876 178.897 176.094 -0.121 0.000 1.041 216 V CA 1.414 63.660 62.300 -0.090 0.000 1.040 216 V CB -1.207 30.435 31.823 -0.301 0.000 0.671 216 V HN 0.542 nan 8.190 nan 0.000 0.455 217 A N 0.124 122.877 122.820 -0.111 0.000 2.178 217 A HA 0.011 4.331 4.320 -0.000 0.000 0.218 217 A C 2.284 179.831 177.584 -0.061 0.000 1.157 217 A CA 1.730 53.724 52.037 -0.071 0.000 0.689 217 A CB -0.482 18.481 19.000 -0.062 0.000 0.787 217 A HN 0.549 nan 8.150 nan 0.000 0.465 218 A N -0.137 122.648 122.820 -0.057 0.000 1.835 218 A HA 0.023 4.343 4.320 -0.000 0.000 0.213 218 A C 2.004 179.560 177.584 -0.047 0.000 1.210 218 A CA 1.781 53.789 52.037 -0.049 0.000 0.605 218 A CB -1.192 17.782 19.000 -0.044 0.000 0.860 218 A HN 0.792 nan 8.150 nan 0.000 0.447 219 T N -2.484 112.041 114.554 -0.048 0.000 3.418 219 T HA 0.449 4.799 4.350 -0.000 0.000 0.239 219 T C 0.523 175.184 174.700 -0.064 0.000 0.905 219 T CA 0.479 62.550 62.100 -0.048 0.000 0.929 219 T CB 0.270 69.114 68.868 -0.040 0.000 1.121 219 T HN 0.060 nan 8.240 nan 0.000 0.608 220 V N 0.094 119.970 119.914 -0.062 0.000 3.261 220 V HA 0.170 4.290 4.120 -0.000 0.000 0.212 220 V C 2.490 178.558 176.094 -0.043 0.000 1.381 220 V CA -0.014 62.249 62.300 -0.062 0.000 1.322 220 V CB 0.008 31.786 31.823 -0.075 0.000 1.188 220 V HN 0.323 nan 8.190 nan 0.000 0.520 221 R N 1.016 121.491 120.500 -0.041 0.000 2.119 221 R HA -0.220 4.120 4.340 -0.000 0.000 0.246 221 R C 1.638 177.917 176.300 -0.036 0.000 1.146 221 R CA 2.043 58.119 56.100 -0.039 0.000 0.962 221 R CB -0.068 30.204 30.300 -0.047 0.000 0.863 221 R HN 0.400 nan 8.270 nan 0.000 0.442 222 E N -0.095 120.084 120.200 -0.036 0.000 2.496 222 E HA 0.103 4.453 4.350 -0.000 0.000 0.202 222 E C 0.416 176.998 176.600 -0.030 0.000 1.021 222 E CA -0.129 56.252 56.400 -0.031 0.000 1.015 222 E CB 0.696 30.378 29.700 -0.029 0.000 1.102 222 E HN 0.319 nan 8.360 nan 0.000 0.452 223 G N 1.346 110.125 108.800 -0.034 0.000 3.440 223 G HA2 0.023 3.983 3.960 -0.000 0.000 0.263 223 G HA3 0.023 3.983 3.960 -0.000 0.000 0.263 223 G C -0.104 174.778 174.900 -0.031 0.000 1.236 223 G CA -0.552 44.526 45.100 -0.037 0.000 0.927 223 G HN 0.125 nan 8.290 nan 0.000 0.530 224 R N -0.762 119.723 120.500 -0.024 0.000 2.721 224 R HA 0.542 4.882 4.340 -0.000 0.000 0.272 224 R C 0.413 176.704 176.300 -0.015 0.000 1.721 224 R CA -0.146 55.943 56.100 -0.019 0.000 1.325 224 R CB 0.407 30.697 30.300 -0.016 0.000 1.271 224 R HN -0.025 nan 8.270 nan 0.000 0.556 225 S N -0.918 114.773 115.700 -0.014 0.000 1.885 225 S HA -0.388 4.082 4.470 -0.000 0.000 0.220 225 S C 0.553 175.145 174.600 -0.013 0.000 0.988 225 S CA 2.441 60.635 58.200 -0.012 0.000 1.627 225 S CB -0.754 62.440 63.200 -0.009 0.000 2.182 225 S HN 1.126 nan 8.310 nan 0.000 0.556 226 Q N 0.000 119.791 119.800 -0.014 0.000 2.315 226 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 226 Q CA 0.000 nan 55.803 nan 0.000 1.022 226 Q CB 0.000 nan 28.738 nan 0.000 1.108 226 Q HN 0.000 nan 8.270 nan 0.000 0.481