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 3hgs_1_A DATA FIRST_RESID 10 DATA SEQUENCE NPLFSPYKMG KFNLSHRVVL APMTRCRALN NIPQAALGEY YEQRATAGGF DATA SEQUENCE LITEGTMISP TSAGFPHVPG IFTKEQVREW KKIVDVVHAK GAVIFCQLWH DATA SEQUENCE VGRASHEVYQ PAGAAPISST EKPISNRWRI LMPDGTHGIY PKPRAIGTYE DATA SEQUENCE ISQVVEDYRR SALNAIEAGF DGIEIHGAHG YLIDQFLKDG INDRTDEYGG DATA SEQUENCE SLANRCKFIT QVVQAVVSAI GADRVGVRVS PAIDHLDAMD SNPLSLGLAV DATA SEQUENCE VERLNKIQLH SGSKLAYLHV TQPRYVAYGQ XXXXXXXXEE EEARLMRTLR DATA SEQUENCE NAYQGTFICS GGYTRELGIE AVAQGDADLV SYGRLFISNP DLVMRIKLNA DATA SEQUENCE PLNKYNRKTF YTQDPVVGYT DYPFLQ 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 10 N HA 0.000 nan 4.740 nan 0.000 0.220 10 N C 0.000 175.615 175.510 0.175 0.000 1.280 10 N CA 0.000 53.132 53.050 0.136 0.000 0.885 10 N CB 0.000 38.587 38.487 0.167 0.000 1.341 11 P HA -0.150 nan 4.420 nan 0.000 0.217 11 P C 1.290 178.632 177.300 0.070 0.000 1.151 11 P CA 0.904 64.058 63.100 0.090 0.000 0.849 11 P CB 0.298 32.035 31.700 0.062 0.000 0.787 12 L N -3.031 118.233 121.223 0.069 0.000 2.349 12 L HA -0.126 4.212 4.340 -0.002 0.000 0.220 12 L C 1.161 177.821 176.870 -0.350 0.000 1.130 12 L CA 1.103 55.876 54.840 -0.111 0.000 0.791 12 L CB -0.492 41.492 42.059 -0.125 0.000 0.918 12 L HN -0.022 nan 8.230 nan 0.000 0.444 13 F N -1.184 118.807 119.950 0.069 0.000 2.708 13 F HA 0.125 4.650 4.527 -0.004 0.000 0.300 13 F C 1.168 177.023 175.800 0.091 0.000 1.118 13 F CA -0.620 57.435 58.000 0.093 0.000 1.307 13 F CB 0.131 39.163 39.000 0.053 0.000 0.986 13 F HN -0.098 nan 8.300 nan 0.000 0.522 14 S N -0.248 115.544 115.700 0.153 0.000 2.525 14 S HA 0.561 5.030 4.470 -0.002 0.000 0.278 14 S C -2.686 171.982 174.600 0.114 0.000 1.234 14 S CA -1.713 56.564 58.200 0.128 0.000 1.058 14 S CB 1.449 64.712 63.200 0.104 0.000 0.983 14 S HN -0.153 nan 8.310 nan 0.000 0.495 15 P HA 0.180 nan 4.420 nan 0.000 0.270 15 P C -1.277 176.102 177.300 0.133 0.000 1.221 15 P CA 0.033 63.186 63.100 0.088 0.000 0.788 15 P CB 0.112 31.844 31.700 0.054 0.000 0.904 16 Y N 0.369 120.654 120.300 -0.026 0.000 2.401 16 Y HA 0.338 4.888 4.550 -0.001 0.000 0.330 16 Y C -0.585 175.298 175.900 -0.030 0.000 1.071 16 Y CA -1.066 57.016 58.100 -0.030 0.000 1.049 16 Y CB 1.687 40.119 38.460 -0.047 0.000 1.239 16 Y HN 0.120 nan 8.280 nan 0.000 0.437 17 K N 7.629 127.559 120.400 -0.783 0.000 2.263 17 K HA 0.362 4.681 4.320 -0.002 0.000 0.282 17 K C -0.866 175.340 176.600 -0.657 0.000 1.089 17 K CA -0.525 55.446 56.287 -0.526 0.000 0.907 17 K CB 0.439 32.730 32.500 -0.349 0.000 1.148 17 K HN 0.885 nan 8.250 nan 0.000 0.470 18 M N 6.027 125.479 119.600 -0.247 0.000 2.206 18 M HA 0.188 4.667 4.480 -0.002 0.000 0.353 18 M C 0.426 176.755 176.300 0.048 0.000 1.242 18 M CA 0.506 55.806 55.300 0.000 0.000 1.179 18 M CB 0.200 32.866 32.600 0.110 0.000 1.374 18 M HN 0.981 nan 8.290 nan 0.000 0.427 19 G N 4.832 113.614 108.800 -0.031 0.000 2.591 19 G HA2 -0.408 3.551 3.960 -0.002 0.000 0.298 19 G HA3 -0.408 3.551 3.960 -0.002 0.000 0.298 19 G C 0.416 175.196 174.900 -0.200 0.000 1.195 19 G CA 0.734 45.790 45.100 -0.075 0.000 0.989 19 G HN 0.916 nan 8.290 nan 0.000 0.551 20 K N 0.370 120.528 120.400 -0.404 0.000 2.432 20 K HA 0.256 4.575 4.320 -0.002 0.000 0.196 20 K C 0.546 176.845 176.600 -0.501 0.000 1.038 20 K CA 0.562 56.554 56.287 -0.491 0.000 0.986 20 K CB 0.002 32.131 32.500 -0.618 0.000 0.782 20 K HN 0.330 nan 8.250 nan 0.000 0.485 21 F N 2.924 122.826 119.950 -0.079 0.000 2.421 21 F HA 0.214 4.739 4.527 -0.004 0.000 0.358 21 F C 0.129 175.858 175.800 -0.118 0.000 1.115 21 F CA -1.180 56.763 58.000 -0.094 0.000 1.160 21 F CB 0.410 39.336 39.000 -0.123 0.000 1.123 21 F HN -0.069 nan 8.300 nan 0.000 0.508 22 N N 5.877 124.613 118.700 0.060 0.000 2.555 22 N HA 0.207 4.946 4.740 -0.002 0.000 0.244 22 N C -0.554 174.965 175.510 0.015 0.000 1.114 22 N CA -0.114 52.936 53.050 -0.001 0.000 0.963 22 N CB 0.808 39.288 38.487 -0.013 0.000 1.276 22 N HN 0.520 nan 8.380 nan 0.000 0.510 23 L N 1.347 122.570 121.223 -0.000 0.000 2.331 23 L HA 0.096 4.435 4.340 -0.002 0.000 0.278 23 L C 1.846 178.693 176.870 -0.039 0.000 1.106 23 L CA -0.296 54.519 54.840 -0.041 0.000 0.824 23 L CB 0.889 42.923 42.059 -0.041 0.000 1.142 23 L HN 0.465 nan 8.230 nan 0.000 0.443 24 S N 1.060 116.716 115.700 -0.073 0.000 2.461 24 S HA -0.043 4.426 4.470 -0.002 0.000 0.228 24 S C 0.343 174.987 174.600 0.073 0.000 1.005 24 S CA 0.370 58.587 58.200 0.028 0.000 0.942 24 S CB -0.279 62.983 63.200 0.103 0.000 0.776 24 S HN 0.859 nan 8.310 nan 0.000 0.514 25 H N -1.544 117.526 119.070 -0.001 0.000 2.990 25 H HA 0.672 5.227 4.556 -0.002 0.000 0.336 25 H C -0.205 175.021 175.328 -0.169 0.000 1.306 25 H CA -1.275 54.671 56.048 -0.170 0.000 1.118 25 H CB 0.688 30.216 29.762 -0.390 0.000 1.856 25 H HN -0.118 nan 8.280 nan 0.000 0.538 26 R N 0.594 121.043 120.500 -0.085 0.000 2.427 26 R HA 0.298 4.636 4.340 -0.002 0.000 0.262 26 R C -0.504 175.791 176.300 -0.009 0.000 0.943 26 R CA -0.119 55.929 56.100 -0.086 0.000 1.081 26 R CB 0.602 30.817 30.300 -0.141 0.000 1.166 26 R HN 0.262 nan 8.270 nan 0.000 0.534 27 V N 2.073 122.086 119.914 0.164 0.000 2.408 27 V HA 0.155 4.273 4.120 -0.002 0.000 0.267 27 V C 0.135 176.391 176.094 0.270 0.000 1.047 27 V CA -0.347 62.051 62.300 0.164 0.000 0.937 27 V CB 1.401 33.166 31.823 -0.096 0.000 0.999 27 V HN -0.098 nan 8.190 nan 0.000 0.472 28 V N 6.122 126.160 119.914 0.207 0.000 2.581 28 V HA 0.411 4.530 4.120 -0.002 0.000 0.303 28 V C -0.164 176.007 176.094 0.128 0.000 1.041 28 V CA -0.848 61.483 62.300 0.051 0.000 0.907 28 V CB 1.912 33.604 31.823 -0.218 0.000 0.994 28 V HN 0.703 nan 8.190 nan 0.000 0.442 29 L N 4.823 125.948 121.223 -0.164 0.000 2.325 29 L HA 0.665 5.003 4.340 -0.002 0.000 0.284 29 L C 0.598 177.291 176.870 -0.295 0.000 1.089 29 L CA 0.264 54.835 54.840 -0.448 0.000 0.836 29 L CB 0.240 41.766 42.059 -0.888 0.000 1.184 29 L HN 0.807 nan 8.230 nan 0.000 0.444 30 A N 7.921 130.666 122.820 -0.125 0.000 2.407 30 A HA 0.543 4.861 4.320 -0.002 0.000 0.248 30 A C -2.286 175.219 177.584 -0.132 0.000 1.082 30 A CA -1.172 50.802 52.037 -0.105 0.000 0.785 30 A CB -0.616 18.355 19.000 -0.049 0.000 1.020 30 A HN 0.703 nan 8.150 nan 0.000 0.489 31 P HA 0.141 nan 4.420 nan 0.000 0.264 31 P C -0.883 176.333 177.300 -0.139 0.000 1.193 31 P CA 0.750 63.769 63.100 -0.134 0.000 0.763 31 P CB 0.368 31.952 31.700 -0.194 0.000 0.810 32 M N 2.038 121.591 119.600 -0.080 0.000 2.183 32 M HA 0.168 4.646 4.480 -0.002 0.000 0.277 32 M C -0.128 176.117 176.300 -0.091 0.000 0.995 32 M CA -0.313 54.917 55.300 -0.116 0.000 0.969 32 M CB 2.219 34.746 32.600 -0.121 0.000 1.659 32 M HN 0.111 nan 8.290 nan 0.000 0.462 33 T N 3.708 118.167 114.554 -0.158 0.000 2.817 33 T HA 0.188 4.536 4.350 -0.002 0.000 0.295 33 T C 1.006 175.715 174.700 0.015 0.000 0.958 33 T CA 0.091 62.126 62.100 -0.109 0.000 1.157 33 T CB 0.400 69.061 68.868 -0.346 0.000 0.898 33 T HN 0.510 nan 8.240 nan 0.000 0.536 34 R N 1.061 121.574 120.500 0.021 0.000 2.469 34 R HA 0.208 4.547 4.340 -0.002 0.000 0.250 34 R C 0.760 177.074 176.300 0.024 0.000 0.909 34 R CA -0.157 55.935 56.100 -0.013 0.000 1.050 34 R CB -0.837 29.394 30.300 -0.115 0.000 1.256 34 R HN 0.827 nan 8.270 nan 0.000 0.550 35 C N 1.696 121.042 119.300 0.078 0.000 4.454 35 C HA -0.114 4.344 4.460 -0.002 0.000 0.301 35 C C 1.216 176.203 174.990 -0.005 0.000 1.366 35 C CA 0.569 59.667 59.018 0.133 0.000 2.016 35 C CB -1.890 26.023 27.740 0.289 0.000 1.253 35 C HN 0.383 nan 8.230 nan 0.000 0.770 36 R N 0.307 120.693 120.500 -0.190 0.000 2.365 36 R HA 0.404 4.743 4.340 -0.002 0.000 0.223 36 R C 1.297 177.483 176.300 -0.190 0.000 0.899 36 R CA 0.887 56.789 56.100 -0.329 0.000 1.059 36 R CB 0.167 29.999 30.300 -0.781 0.000 1.086 36 R HN 0.632 nan 8.270 nan 0.000 0.522 37 A N 1.845 124.617 122.820 -0.081 0.000 3.063 37 A HA 0.202 4.521 4.320 -0.002 0.000 0.263 37 A C -0.155 177.435 177.584 0.010 0.000 1.736 37 A CA -0.333 51.669 52.037 -0.058 0.000 1.408 37 A CB -1.034 17.944 19.000 -0.037 0.000 1.108 37 A HN 0.211 nan 8.150 nan 0.000 0.621 38 L N 0.792 121.967 121.223 -0.080 0.000 2.678 38 L HA -0.135 4.204 4.340 -0.002 0.000 0.285 38 L C 0.537 177.455 176.870 0.080 0.000 1.233 38 L CA 0.172 54.940 54.840 -0.120 0.000 0.920 38 L CB -0.562 41.366 42.059 -0.217 0.000 1.176 38 L HN 0.701 nan 8.230 nan 0.000 0.495 39 N N 2.798 121.708 118.700 0.350 0.000 2.708 39 N HA -0.243 4.496 4.740 -0.002 0.000 0.249 39 N C 0.263 175.842 175.510 0.115 0.000 1.097 39 N CA 1.141 54.320 53.050 0.216 0.000 0.710 39 N CB -1.040 37.515 38.487 0.113 0.000 1.032 39 N HN 0.845 nan 8.380 nan 0.000 0.551 40 N N -2.780 115.993 118.700 0.122 0.000 2.863 40 N HA -0.209 4.529 4.740 -0.002 0.000 0.245 40 N C -0.684 174.807 175.510 -0.032 0.000 1.001 40 N CA 1.102 54.191 53.050 0.065 0.000 0.901 40 N CB -0.933 37.611 38.487 0.095 0.000 1.124 40 N HN 0.419 nan 8.380 nan 0.000 0.582 41 I N 1.635 122.170 120.570 -0.058 0.000 2.315 41 I HA 0.273 4.441 4.170 -0.002 0.000 0.291 41 I C -1.942 174.048 176.117 -0.212 0.000 1.006 41 I CA -2.116 59.103 61.300 -0.136 0.000 1.265 41 I CB 0.688 38.630 38.000 -0.097 0.000 1.387 41 I HN -0.306 nan 8.210 nan 0.000 0.475 42 P HA 0.017 nan 4.420 nan 0.000 0.264 42 P C -0.477 176.656 177.300 -0.279 0.000 1.183 42 P CA 0.156 62.937 63.100 -0.532 0.000 0.763 42 P CB 0.532 31.627 31.700 -1.008 0.000 0.807 43 Q N 1.672 121.357 119.800 -0.192 0.000 2.297 43 Q HA 0.425 4.764 4.340 -0.002 0.000 0.268 43 Q C 1.172 177.151 176.000 -0.035 0.000 1.045 43 Q CA -0.762 54.982 55.803 -0.099 0.000 0.861 43 Q CB 1.582 30.269 28.738 -0.086 0.000 1.344 43 Q HN 0.381 nan 8.270 nan 0.000 0.452 44 A N 1.132 123.947 122.820 -0.008 0.000 2.024 44 A HA -0.184 4.134 4.320 -0.002 0.000 0.220 44 A C 1.923 179.557 177.584 0.083 0.000 1.164 44 A CA 2.173 54.229 52.037 0.033 0.000 0.643 44 A CB -0.628 18.388 19.000 0.026 0.000 0.806 44 A HN 0.798 nan 8.150 nan 0.000 0.451 45 A N -0.509 122.366 122.820 0.091 0.000 1.908 45 A HA -0.056 4.262 4.320 -0.002 0.000 0.218 45 A C 1.984 179.747 177.584 0.298 0.000 1.181 45 A CA 1.732 53.887 52.037 0.196 0.000 0.627 45 A CB -0.525 18.576 19.000 0.170 0.000 0.818 45 A HN 0.417 nan 8.150 nan 0.000 0.445 46 L N -0.073 121.289 121.223 0.232 0.000 2.042 46 L HA -0.096 4.242 4.340 -0.002 0.000 0.210 46 L C 2.754 179.821 176.870 0.328 0.000 1.076 46 L CA 1.864 56.867 54.840 0.272 0.000 0.749 46 L CB -1.183 41.018 42.059 0.237 0.000 0.893 46 L HN 0.409 nan 8.230 nan 0.000 0.432 47 G N -1.238 107.709 108.800 0.246 0.000 2.459 47 G HA2 -0.328 3.631 3.960 -0.002 0.000 0.217 47 G HA3 -0.328 3.631 3.960 -0.002 0.000 0.217 47 G C 1.571 176.583 174.900 0.187 0.000 1.183 47 G CA 0.878 46.112 45.100 0.223 0.000 0.776 47 G HN 0.480 nan 8.290 nan 0.000 0.552 48 E N -0.840 119.448 120.200 0.147 0.000 2.106 48 E HA -0.168 4.180 4.350 -0.002 0.000 0.192 48 E C 2.055 178.701 176.600 0.076 0.000 0.984 48 E CA 0.728 57.196 56.400 0.113 0.000 0.806 48 E CB -0.289 29.476 29.700 0.108 0.000 0.750 48 E HN 0.538 nan 8.360 nan 0.000 0.458 49 Y N 0.059 120.264 120.300 -0.160 0.000 2.097 49 Y HA -0.305 4.244 4.550 -0.002 0.000 0.282 49 Y C 1.740 177.447 175.900 -0.321 0.000 1.152 49 Y CA 2.108 59.944 58.100 -0.441 0.000 1.136 49 Y CB -0.506 37.400 38.460 -0.924 0.000 0.975 49 Y HN 0.103 nan 8.280 nan 0.000 0.498 50 Y N 0.635 120.940 120.300 0.009 0.000 2.242 50 Y HA -0.145 4.404 4.550 -0.002 0.000 0.291 50 Y C 2.664 178.514 175.900 -0.083 0.000 1.137 50 Y CA 1.595 59.636 58.100 -0.099 0.000 1.181 50 Y CB -0.808 37.698 38.460 0.078 0.000 0.989 50 Y HN 0.319 nan 8.280 nan 0.000 0.527 51 E N 0.271 120.552 120.200 0.135 0.000 2.077 51 E HA -0.272 4.077 4.350 -0.002 0.000 0.193 51 E C 1.948 178.605 176.600 0.095 0.000 0.989 51 E CA 1.485 57.949 56.400 0.106 0.000 0.800 51 E CB -0.071 29.691 29.700 0.104 0.000 0.746 51 E HN 0.562 nan 8.360 nan 0.000 0.452 52 Q N -0.259 119.588 119.800 0.078 0.000 2.135 52 Q HA -0.179 4.160 4.340 -0.002 0.000 0.204 52 Q C 2.170 178.238 176.000 0.114 0.000 0.981 52 Q CA 1.556 57.468 55.803 0.182 0.000 0.856 52 Q CB -0.058 28.750 28.738 0.115 0.000 0.902 52 Q HN 0.191 nan 8.270 nan 0.000 0.425 53 R N -0.096 120.376 120.500 -0.047 0.000 2.254 53 R HA 0.202 4.540 4.340 -0.002 0.000 0.195 53 R C 0.430 176.775 176.300 0.076 0.000 0.957 53 R CA 0.160 56.253 56.100 -0.012 0.000 1.024 53 R CB 0.287 30.400 30.300 -0.313 0.000 0.952 53 R HN 0.048 nan 8.270 nan 0.000 0.484 54 A N 1.370 124.232 122.820 0.070 0.000 2.445 54 A HA 0.289 4.608 4.320 -0.002 0.000 0.242 54 A C 0.335 178.011 177.584 0.153 0.000 1.075 54 A CA 0.266 52.365 52.037 0.103 0.000 0.777 54 A CB 0.210 19.266 19.000 0.095 0.000 1.013 54 A HN 0.289 nan 8.150 nan 0.000 0.493 55 T N -1.440 113.224 114.554 0.184 0.000 2.896 55 T HA 0.690 5.039 4.350 -0.002 0.000 0.297 55 T C -0.235 174.576 174.700 0.186 0.000 1.108 55 T CA -0.102 62.124 62.100 0.211 0.000 1.004 55 T CB 1.357 70.410 68.868 0.308 0.000 1.159 55 T HN 1.773 nan 8.240 nan 0.000 0.499 56 A N 0.611 123.529 122.820 0.164 0.000 2.515 56 A HA 0.537 4.856 4.320 -0.002 0.000 0.263 56 A C 1.645 179.301 177.584 0.120 0.000 1.096 56 A CA 0.440 52.553 52.037 0.127 0.000 0.769 56 A CB -1.574 17.491 19.000 0.110 0.000 1.040 56 A HN 2.493 nan 8.150 nan 0.000 0.505 57 G N 1.936 110.780 108.800 0.072 0.000 2.143 57 G HA2 0.009 3.968 3.960 -0.002 0.000 0.249 57 G HA3 0.009 3.968 3.960 -0.002 0.000 0.249 57 G C 0.702 175.522 174.900 -0.133 0.000 0.981 57 G CA 0.470 45.572 45.100 0.004 0.000 0.665 57 G HN 1.843 nan 8.290 nan 0.000 0.528 58 G N -0.764 108.007 108.800 -0.048 0.000 2.412 58 G HA2 0.641 4.599 3.960 -0.002 0.000 0.318 58 G HA3 0.641 4.599 3.960 -0.002 0.000 0.318 58 G C -0.739 174.185 174.900 0.039 0.000 1.146 58 G CA -0.746 44.289 45.100 -0.108 0.000 0.882 58 G HN 0.705 nan 8.290 nan 0.000 0.501 59 F N 1.851 121.695 119.950 -0.178 0.000 2.427 59 F HA 0.669 5.195 4.527 -0.002 0.000 0.346 59 F C -0.646 175.046 175.800 -0.179 0.000 1.120 59 F CA -1.922 55.947 58.000 -0.219 0.000 1.033 59 F CB 1.118 39.924 39.000 -0.324 0.000 1.126 59 F HN 0.192 nan 8.300 nan 0.000 0.462 60 L N 7.113 128.114 121.223 -0.370 0.000 2.346 60 L HA 0.602 4.941 4.340 -0.002 0.000 0.274 60 L C -0.791 175.668 176.870 -0.686 0.000 1.007 60 L CA -0.902 53.639 54.840 -0.499 0.000 0.818 60 L CB 2.350 44.272 42.059 -0.228 0.000 1.284 60 L HN 0.460 nan 8.230 nan 0.000 0.424 61 I N 1.089 121.316 120.570 -0.572 0.000 2.447 61 I HA 0.255 4.423 4.170 -0.002 0.000 0.287 61 I C 0.492 176.497 176.117 -0.186 0.000 1.023 61 I CA -0.532 60.533 61.300 -0.390 0.000 1.083 61 I CB 2.271 40.031 38.000 -0.401 0.000 1.245 61 I HN 0.659 nan 8.210 nan 0.000 0.434 62 T N 2.121 116.579 114.554 -0.160 0.000 2.802 62 T HA 0.160 4.509 4.350 -0.002 0.000 0.305 62 T C 0.380 175.130 174.700 0.083 0.000 1.053 62 T CA -0.715 61.371 62.100 -0.023 0.000 1.058 62 T CB 0.675 69.462 68.868 -0.134 0.000 0.988 62 T HN 0.671 nan 8.240 nan 0.000 0.539 63 E N 0.727 121.093 120.200 0.276 0.000 2.438 63 E HA 0.211 4.559 4.350 -0.002 0.000 0.261 63 E C 0.757 177.398 176.600 0.069 0.000 1.103 63 E CA -0.585 55.894 56.400 0.131 0.000 0.959 63 E CB -0.153 29.672 29.700 0.209 0.000 0.958 63 E HN 0.898 nan 8.360 nan 0.000 0.447 64 G N 1.212 109.953 108.800 -0.098 0.000 2.414 64 G HA2 0.190 4.148 3.960 -0.002 0.000 0.236 64 G HA3 0.190 4.148 3.960 -0.002 0.000 0.236 64 G C -0.601 174.516 174.900 0.362 0.000 1.293 64 G CA -0.114 44.988 45.100 0.003 0.000 0.869 64 G HN 0.457 nan 8.290 nan 0.000 0.556 65 T N 2.909 117.673 114.554 0.350 0.000 2.876 65 T HA 0.417 4.766 4.350 -0.002 0.000 0.289 65 T C 0.513 175.378 174.700 0.275 0.000 1.014 65 T CA -0.452 61.850 62.100 0.336 0.000 0.986 65 T CB 1.420 70.429 68.868 0.235 0.000 1.021 65 T HN 0.460 nan 8.240 nan 0.000 0.458 66 M N 3.083 122.832 119.600 0.249 0.000 2.248 66 M HA 0.226 4.705 4.480 -0.002 0.000 0.345 66 M C 1.360 177.776 176.300 0.194 0.000 1.243 66 M CA 0.229 55.619 55.300 0.150 0.000 1.090 66 M CB 0.332 33.080 32.600 0.246 0.000 1.683 66 M HN 0.686 nan 8.290 nan 0.000 0.450 67 I N -1.034 119.514 120.570 -0.036 0.000 3.968 67 I HA 0.287 4.456 4.170 -0.002 0.000 0.328 67 I C 0.243 176.233 176.117 -0.211 0.000 1.290 67 I CA -0.141 61.117 61.300 -0.070 0.000 1.163 67 I CB 0.194 38.017 38.000 -0.296 0.000 1.024 67 I HN 0.674 nan 8.210 nan 0.000 0.413 68 S N -0.804 114.573 115.700 -0.539 0.000 2.643 68 S HA 0.451 4.920 4.470 -0.002 0.000 0.266 68 S C -2.648 171.259 174.600 -1.156 0.000 1.130 68 S CA -0.739 56.879 58.200 -0.970 0.000 0.817 68 S CB 1.164 64.093 63.200 -0.452 0.000 1.107 68 S HN -0.229 nan 8.310 nan 0.000 0.471 69 P HA 0.019 nan 4.420 nan 0.000 0.222 69 P C 1.145 178.267 177.300 -0.297 0.000 1.147 69 P CA 1.756 64.552 63.100 -0.506 0.000 0.790 69 P CB -0.178 31.358 31.700 -0.275 0.000 0.780 70 T N -5.438 108.931 114.554 -0.308 0.000 3.092 70 T HA 0.099 4.448 4.350 -0.002 0.000 0.258 70 T C 1.368 175.808 174.700 -0.433 0.000 1.031 70 T CA 0.248 62.211 62.100 -0.230 0.000 0.925 70 T CB -0.715 68.094 68.868 -0.100 0.000 1.036 70 T HN 0.051 nan 8.240 nan 0.000 0.544 71 S N 0.623 115.920 115.700 -0.671 0.000 2.593 71 S HA 0.554 5.023 4.470 -0.002 0.000 0.217 71 S C 0.921 175.042 174.600 -0.799 0.000 0.966 71 S CA -0.323 57.193 58.200 -1.140 0.000 0.914 71 S CB -0.223 62.405 63.200 -0.955 0.000 0.776 71 S HN 0.732 nan 8.310 nan 0.000 0.523 72 A N 0.399 122.907 122.820 -0.519 0.000 2.306 72 A HA 0.743 5.062 4.320 -0.002 0.000 0.314 72 A C 0.823 178.129 177.584 -0.463 0.000 1.164 72 A CA -0.316 51.418 52.037 -0.505 0.000 0.822 72 A CB 0.918 19.734 19.000 -0.306 0.000 1.130 72 A HN 0.528 nan 8.150 nan 0.000 0.496 73 G N 0.138 108.607 108.800 -0.551 0.000 3.829 73 G HA2 0.479 4.437 3.960 -0.002 0.000 0.279 73 G HA3 0.479 4.437 3.960 -0.002 0.000 0.279 73 G C -0.477 174.009 174.900 -0.689 0.000 1.008 73 G CA 0.045 44.876 45.100 -0.450 0.000 0.840 73 G HN 0.391 nan 8.290 nan 0.000 0.474 74 F N 0.613 120.038 119.950 -0.876 0.000 2.620 74 F HA 0.604 5.130 4.527 -0.002 0.000 0.320 74 F C -2.251 173.150 175.800 -0.665 0.000 1.069 74 F CA -2.332 55.307 58.000 -0.601 0.000 0.953 74 F CB 2.983 41.904 39.000 -0.133 0.000 1.322 74 F HN -0.221 nan 8.300 nan 0.000 0.479 75 P HA 0.194 nan 4.420 nan 0.000 0.288 75 P C -1.097 176.178 177.300 -0.042 0.000 1.267 75 P CA 0.030 63.089 63.100 -0.068 0.000 0.815 75 P CB 0.909 32.609 31.700 -0.000 0.000 0.989 76 H N -1.181 117.965 119.070 0.127 0.000 2.692 76 H HA -0.105 4.450 4.556 -0.002 0.000 0.316 76 H C 0.148 175.520 175.328 0.073 0.000 1.176 76 H CA 0.512 56.607 56.048 0.078 0.000 1.142 76 H CB -2.365 27.426 29.762 0.048 0.000 1.475 76 H HN 0.345 nan 8.280 nan 0.000 0.423 77 V N -1.130 118.872 119.914 0.148 0.000 2.539 77 V HA 0.596 4.714 4.120 -0.002 0.000 0.292 77 V C -1.740 174.452 176.094 0.165 0.000 1.045 77 V CA -2.040 60.364 62.300 0.173 0.000 0.945 77 V CB 2.357 34.301 31.823 0.203 0.000 0.993 77 V HN -0.021 nan 8.190 nan 0.000 0.464 78 P HA 0.367 nan 4.420 nan 0.000 0.272 78 P C 0.032 177.502 177.300 0.283 0.000 1.230 78 P CA 0.427 63.630 63.100 0.171 0.000 0.788 78 P CB 1.213 33.021 31.700 0.180 0.000 0.949 79 G N 0.289 109.225 108.800 0.227 0.000 2.600 79 G HA2 0.612 4.571 3.960 -0.002 0.000 0.303 79 G HA3 0.612 4.571 3.960 -0.002 0.000 0.303 79 G C -0.933 174.143 174.900 0.293 0.000 1.253 79 G CA -0.759 44.499 45.100 0.264 0.000 0.974 79 G HN 0.553 nan 8.290 nan 0.000 0.483 80 I N 0.856 121.581 120.570 0.258 0.000 3.064 80 I HA 0.257 4.426 4.170 -0.002 0.000 0.323 80 I C 0.276 176.487 176.117 0.156 0.000 1.501 80 I CA -0.528 60.908 61.300 0.226 0.000 0.890 80 I CB 0.023 38.127 38.000 0.173 0.000 1.602 80 I HN 0.488 nan 8.210 nan 0.000 0.586 81 F N -0.006 119.998 119.950 0.090 0.000 2.678 81 F HA 0.445 4.971 4.527 -0.002 0.000 0.305 81 F C 0.691 176.521 175.800 0.050 0.000 1.090 81 F CA -0.199 57.829 58.000 0.046 0.000 1.272 81 F CB -0.496 38.510 39.000 0.011 0.000 1.060 81 F HN 0.033 nan 8.300 nan 0.000 0.576 82 T N -2.713 111.678 114.554 -0.272 0.000 2.908 82 T HA 0.371 4.720 4.350 -0.002 0.000 0.290 82 T C 0.651 175.315 174.700 -0.060 0.000 1.034 82 T CA -0.869 61.144 62.100 -0.146 0.000 1.010 82 T CB 2.248 70.961 68.868 -0.259 0.000 1.068 82 T HN -0.128 nan 8.240 nan 0.000 0.481 83 K N 0.929 121.323 120.400 -0.009 0.000 2.147 83 K HA -0.085 4.233 4.320 -0.002 0.000 0.205 83 K C 1.909 178.512 176.600 0.005 0.000 1.049 83 K CA 1.275 57.571 56.287 0.015 0.000 0.936 83 K CB -0.298 32.215 32.500 0.022 0.000 0.722 83 K HN 0.893 nan 8.250 nan 0.000 0.446 84 E N 1.288 121.472 120.200 -0.027 0.000 2.077 84 E HA -0.213 4.135 4.350 -0.002 0.000 0.193 84 E C 1.805 178.381 176.600 -0.040 0.000 0.989 84 E CA 1.134 57.514 56.400 -0.034 0.000 0.800 84 E CB 0.159 29.827 29.700 -0.053 0.000 0.746 84 E HN 0.369 nan 8.360 nan 0.000 0.452 85 Q N -0.007 119.753 119.800 -0.067 0.000 2.079 85 Q HA -0.126 4.213 4.340 -0.002 0.000 0.200 85 Q C 2.392 178.462 176.000 0.116 0.000 0.974 85 Q CA 1.524 57.297 55.803 -0.050 0.000 0.840 85 Q CB 0.009 28.692 28.738 -0.092 0.000 0.898 85 Q HN 0.180 nan 8.270 nan 0.000 0.430 86 V N 1.196 121.206 119.914 0.160 0.000 2.282 86 V HA -0.330 3.788 4.120 -0.002 0.000 0.249 86 V C 2.278 178.481 176.094 0.182 0.000 1.057 86 V CA 2.002 64.439 62.300 0.230 0.000 1.032 86 V CB -0.557 31.348 31.823 0.138 0.000 0.645 86 V HN 0.319 nan 8.190 nan 0.000 0.447 87 R N -0.422 120.133 120.500 0.092 0.000 2.091 87 R HA -0.171 4.168 4.340 -0.002 0.000 0.238 87 R C 2.336 178.669 176.300 0.055 0.000 1.136 87 R CA 1.593 57.729 56.100 0.061 0.000 0.959 87 R CB -0.271 30.045 30.300 0.027 0.000 0.856 87 R HN 0.532 nan 8.270 nan 0.000 0.437 88 E N -0.736 119.478 120.200 0.023 0.000 2.152 88 E HA -0.180 4.168 4.350 -0.002 0.000 0.192 88 E C 1.720 178.330 176.600 0.016 0.000 0.983 88 E CA 0.866 57.247 56.400 -0.032 0.000 0.818 88 E CB -0.212 29.407 29.700 -0.136 0.000 0.758 88 E HN 0.465 nan 8.360 nan 0.000 0.467 89 W N 1.777 123.095 121.300 0.030 0.000 2.388 89 W HA -0.097 4.561 4.660 -0.003 0.000 0.294 89 W C 2.316 178.768 176.519 -0.111 0.000 1.212 89 W CA 0.654 58.016 57.345 0.028 0.000 1.271 89 W CB 0.104 29.666 29.460 0.171 0.000 1.126 89 W HN 0.042 nan 8.180 nan 0.000 0.535 90 K N 0.557 121.055 120.400 0.164 0.000 2.074 90 K HA -0.213 4.106 4.320 -0.002 0.000 0.209 90 K C 1.739 178.338 176.600 -0.001 0.000 1.048 90 K CA 1.651 57.952 56.287 0.022 0.000 0.926 90 K CB -0.359 32.165 32.500 0.040 0.000 0.713 90 K HN 0.165 nan 8.250 nan 0.000 0.444 91 K N 0.622 121.042 120.400 0.033 0.000 2.097 91 K HA -0.098 4.220 4.320 -0.002 0.000 0.206 91 K C 2.135 178.752 176.600 0.029 0.000 1.049 91 K CA 1.198 57.500 56.287 0.025 0.000 0.933 91 K CB -0.147 32.368 32.500 0.026 0.000 0.717 91 K HN 0.151 nan 8.250 nan 0.000 0.442 92 I N 0.540 121.147 120.570 0.062 0.000 2.286 92 I HA -0.226 3.943 4.170 -0.002 0.000 0.245 92 I C 2.191 178.287 176.117 -0.034 0.000 1.104 92 I CA 0.826 62.187 61.300 0.101 0.000 1.397 92 I CB -0.172 37.989 38.000 0.268 0.000 1.072 92 I HN -0.102 nan 8.210 nan 0.000 0.417 93 V N 0.857 120.657 119.914 -0.191 0.000 2.490 93 V HA -0.282 3.836 4.120 -0.002 0.000 0.250 93 V C 1.986 177.861 176.094 -0.366 0.000 1.061 93 V CA 1.859 63.869 62.300 -0.484 0.000 1.064 93 V CB -0.669 30.720 31.823 -0.722 0.000 0.670 93 V HN 0.405 nan 8.190 nan 0.000 0.461 94 D N -0.068 120.249 120.400 -0.138 0.000 2.117 94 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 94 D C 2.157 178.470 176.300 0.021 0.000 0.982 94 D CA 1.127 55.119 54.000 -0.014 0.000 0.828 94 D CB -0.233 40.578 40.800 0.019 0.000 0.967 94 D HN 0.329 nan 8.370 nan 0.000 0.464 95 V N 0.633 120.554 119.914 0.012 0.000 2.515 95 V HA -0.162 3.957 4.120 -0.002 0.000 0.250 95 V C 2.549 178.672 176.094 0.049 0.000 1.058 95 V CA 0.859 63.185 62.300 0.043 0.000 1.064 95 V CB -0.206 31.653 31.823 0.060 0.000 0.675 95 V HN 0.051 nan 8.190 nan 0.000 0.461 96 V N -0.823 119.094 119.914 0.005 0.000 2.323 96 V HA -0.195 3.924 4.120 -0.002 0.000 0.244 96 V C 2.450 178.595 176.094 0.085 0.000 1.041 96 V CA 1.760 64.068 62.300 0.013 0.000 1.025 96 V CB -0.802 30.971 31.823 -0.085 0.000 0.656 96 V HN 0.542 nan 8.190 nan 0.000 0.451 97 H N 0.581 119.657 119.070 0.011 0.000 2.422 97 H HA -0.037 4.520 4.556 0.002 0.000 0.298 97 H C 2.311 177.657 175.328 0.031 0.000 1.098 97 H CA 1.351 57.411 56.048 0.019 0.000 1.315 97 H CB -0.620 29.146 29.762 0.007 0.000 1.382 97 H HN 0.432 nan 8.280 nan 0.000 0.523 98 A N 0.848 123.762 122.820 0.158 0.000 2.125 98 A HA -0.125 4.194 4.320 -0.002 0.000 0.219 98 A C 2.082 179.718 177.584 0.086 0.000 1.156 98 A CA 1.180 53.276 52.037 0.099 0.000 0.671 98 A CB -0.087 18.958 19.000 0.075 0.000 0.794 98 A HN 0.134 nan 8.150 nan 0.000 0.459 99 K N -1.564 118.895 120.400 0.100 0.000 2.404 99 K HA 0.165 4.484 4.320 -0.002 0.000 0.194 99 K C 1.092 177.752 176.600 0.100 0.000 1.023 99 K CA 0.718 57.061 56.287 0.093 0.000 1.094 99 K CB 0.124 32.683 32.500 0.098 0.000 0.841 99 K HN 0.723 nan 8.250 nan 0.000 0.523 100 G N 1.260 110.126 108.800 0.109 0.000 2.143 100 G HA2 -0.279 3.680 3.960 -0.002 0.000 0.249 100 G HA3 -0.279 3.680 3.960 -0.002 0.000 0.249 100 G C 0.278 175.246 174.900 0.114 0.000 0.981 100 G CA 0.336 45.494 45.100 0.097 0.000 0.665 100 G HN 0.498 nan 8.290 nan 0.000 0.528 101 A N -0.917 121.990 122.820 0.145 0.000 2.271 101 A HA 0.851 5.169 4.320 -0.002 0.000 0.288 101 A C 0.337 178.032 177.584 0.186 0.000 1.094 101 A CA 0.062 52.182 52.037 0.139 0.000 0.828 101 A CB 1.423 20.495 19.000 0.119 0.000 1.091 101 A HN 1.139 nan 8.150 nan 0.000 0.493 102 V N 1.135 121.133 119.914 0.139 0.000 2.513 102 V HA 0.580 4.698 4.120 -0.002 0.000 0.299 102 V C -0.294 175.946 176.094 0.244 0.000 1.035 102 V CA -0.312 62.057 62.300 0.116 0.000 0.889 102 V CB 1.376 33.070 31.823 -0.215 0.000 0.988 102 V HN 0.753 nan 8.190 nan 0.000 0.440 103 I N 3.959 124.706 120.570 0.296 0.000 2.607 103 I HA 0.558 4.727 4.170 -0.002 0.000 0.290 103 I C -1.618 174.877 176.117 0.629 0.000 1.129 103 I CA -0.372 61.109 61.300 0.302 0.000 1.042 103 I CB 1.726 39.742 38.000 0.027 0.000 1.242 103 I HN 0.521 nan 8.210 nan 0.000 0.421 104 F N 6.158 126.231 119.950 0.205 0.000 2.492 104 F HA 0.459 4.983 4.527 -0.004 0.000 0.327 104 F C -0.060 175.589 175.800 -0.252 0.000 1.079 104 F CA -1.000 57.058 58.000 0.097 0.000 0.967 104 F CB 1.777 40.922 39.000 0.241 0.000 1.169 104 F HN 0.403 nan 8.300 nan 0.000 0.472 105 C N 4.395 123.354 119.300 -0.568 0.000 2.285 105 C HA 0.283 4.742 4.460 -0.002 0.000 0.335 105 C C 0.048 174.787 174.990 -0.420 0.000 1.267 105 C CA -0.452 57.988 59.018 -0.962 0.000 1.762 105 C CB 0.130 26.681 27.740 -1.982 0.000 2.365 105 C HN 0.843 nan 8.230 nan 0.000 0.527 106 Q N 5.345 125.003 119.800 -0.237 0.000 2.295 106 Q HA 0.377 4.716 4.340 -0.002 0.000 0.259 106 Q C -0.943 175.061 176.000 0.007 0.000 0.976 106 Q CA -0.109 55.650 55.803 -0.072 0.000 0.923 106 Q CB 0.605 29.302 28.738 -0.069 0.000 1.185 106 Q HN 0.822 nan 8.270 nan 0.000 0.410 107 L N 5.204 126.480 121.223 0.088 0.000 2.278 107 L HA 0.324 4.663 4.340 -0.002 0.000 0.287 107 L C -0.699 176.406 176.870 0.392 0.000 1.072 107 L CA -0.457 54.500 54.840 0.195 0.000 0.819 107 L CB 0.245 42.445 42.059 0.235 0.000 1.176 107 L HN 0.667 nan 8.230 nan 0.000 0.435 108 W N 5.108 126.452 121.300 0.073 0.000 2.683 108 W HA 0.372 5.030 4.660 -0.002 0.000 0.329 108 W C -1.019 175.466 176.519 -0.057 0.000 1.037 108 W CA -0.628 56.735 57.345 0.030 0.000 1.232 108 W CB 0.929 30.370 29.460 -0.032 0.000 1.390 108 W HN 0.355 nan 8.180 nan 0.000 0.465 109 H N 5.565 124.581 119.070 -0.090 0.000 2.658 109 H HA 0.302 4.856 4.556 -0.002 0.000 0.337 109 H C 0.697 175.820 175.328 -0.342 0.000 1.009 109 H CA -0.019 55.853 56.048 -0.294 0.000 1.231 109 H CB 2.029 31.720 29.762 -0.117 0.000 1.508 109 H HN 0.440 nan 8.280 nan 0.000 0.517 110 V N 2.604 122.256 119.914 -0.436 0.000 3.129 110 V HA 0.236 4.355 4.120 -0.002 0.000 0.259 110 V C 1.384 177.643 176.094 0.274 0.000 1.116 110 V CA 1.008 63.244 62.300 -0.107 0.000 1.127 110 V CB -0.861 30.791 31.823 -0.286 0.000 0.742 110 V HN 0.988 nan 8.190 nan 0.000 0.474 111 G N 2.574 111.608 108.800 0.390 0.000 2.583 111 G HA2 -0.437 3.522 3.960 -0.002 0.000 0.292 111 G HA3 -0.437 3.522 3.960 -0.002 0.000 0.292 111 G C 0.962 175.933 174.900 0.119 0.000 1.203 111 G CA 1.176 46.410 45.100 0.223 0.000 0.987 111 G HN 0.978 nan 8.290 nan 0.000 0.554 112 R N 0.862 121.383 120.500 0.035 0.000 2.328 112 R HA 0.418 4.757 4.340 -0.002 0.000 0.207 112 R C 1.731 178.054 176.300 0.039 0.000 1.056 112 R CA 1.531 57.634 56.100 0.005 0.000 1.016 112 R CB -0.202 30.055 30.300 -0.072 0.000 0.872 112 R HN 1.289 nan 8.270 nan 0.000 0.471 113 A N 1.241 124.096 122.820 0.058 0.000 3.135 113 A HA 0.268 4.587 4.320 -0.002 0.000 0.253 113 A C -0.114 177.678 177.584 0.348 0.000 1.638 113 A CA -0.306 51.811 52.037 0.133 0.000 1.295 113 A CB -0.112 18.960 19.000 0.120 0.000 1.106 113 A HN 0.386 nan 8.150 nan 0.000 0.648 114 S N -0.592 115.303 115.700 0.325 0.000 2.911 114 S HA 0.733 5.202 4.470 -0.002 0.000 0.319 114 S C -1.134 173.648 174.600 0.304 0.000 1.154 114 S CA -0.475 57.871 58.200 0.242 0.000 0.857 114 S CB 1.311 64.583 63.200 0.120 0.000 1.279 114 S HN 0.750 nan 8.310 nan 0.000 0.593 115 H N 0.010 119.183 119.070 0.172 0.000 3.042 115 H HA 0.298 4.853 4.556 -0.002 0.000 0.346 115 H C 0.250 175.581 175.328 0.004 0.000 1.294 115 H CA -0.306 55.776 56.048 0.056 0.000 1.141 115 H CB 1.634 31.389 29.762 -0.011 0.000 1.872 115 H HN 0.776 nan 8.280 nan 0.000 0.541 116 E N 1.955 122.057 120.200 -0.163 0.000 2.160 116 E HA -0.125 4.224 4.350 -0.002 0.000 0.195 116 E C 1.815 178.447 176.600 0.054 0.000 0.991 116 E CA 1.089 57.461 56.400 -0.048 0.000 0.810 116 E CB -0.603 29.011 29.700 -0.144 0.000 0.742 116 E HN 0.254 nan 8.360 nan 0.000 0.466 117 V N 0.347 120.379 119.914 0.196 0.000 2.594 117 V HA -0.240 3.878 4.120 -0.002 0.000 0.253 117 V C 1.219 177.105 176.094 -0.346 0.000 1.069 117 V CA 1.521 63.702 62.300 -0.198 0.000 1.082 117 V CB -0.516 30.986 31.823 -0.535 0.000 0.680 117 V HN 0.269 nan 8.190 nan 0.000 0.469 118 Y N -1.105 119.205 120.300 0.017 0.000 2.458 118 Y HA 0.346 4.895 4.550 -0.002 0.000 0.256 118 Y C 1.034 176.905 175.900 -0.047 0.000 1.159 118 Y CA -0.448 57.628 58.100 -0.041 0.000 1.261 118 Y CB 0.443 38.863 38.460 -0.066 0.000 1.119 118 Y HN 0.242 nan 8.280 nan 0.000 0.524 119 Q N 0.963 120.805 119.800 0.071 0.000 2.282 119 Q HA 0.334 4.672 4.340 -0.002 0.000 0.260 119 Q C -2.614 173.386 176.000 0.000 0.000 0.964 119 Q CA -2.520 53.297 55.803 0.022 0.000 0.880 119 Q CB 1.395 30.139 28.738 0.011 0.000 1.286 119 Q HN 0.021 nan 8.270 nan 0.000 0.445 120 P HA -0.046 nan 4.420 nan 0.000 0.265 120 P C -0.180 177.114 177.300 -0.011 0.000 1.187 120 P CA 0.694 63.788 63.100 -0.009 0.000 0.766 120 P CB 0.437 32.127 31.700 -0.017 0.000 0.820 121 A N 3.555 126.370 122.820 -0.009 0.000 2.774 121 A HA -0.125 4.193 4.320 -0.002 0.000 0.290 121 A C 1.488 179.062 177.584 -0.017 0.000 1.484 121 A CA 1.253 53.283 52.037 -0.011 0.000 0.863 121 A CB -2.412 16.582 19.000 -0.009 0.000 0.989 121 A HN 1.087 nan 8.150 nan 0.000 0.554 122 G N -2.633 106.156 108.800 -0.019 0.000 2.296 122 G HA2 0.089 4.047 3.960 -0.002 0.000 0.282 122 G HA3 0.089 4.047 3.960 -0.002 0.000 0.282 122 G C 0.902 175.782 174.900 -0.033 0.000 1.014 122 G CA 1.334 46.418 45.100 -0.027 0.000 0.812 122 G HN 2.508 nan 8.290 nan 0.000 0.508 123 A N -0.441 122.364 122.820 -0.025 0.000 2.346 123 A HA 0.812 5.131 4.320 -0.002 0.000 0.255 123 A C 1.123 178.689 177.584 -0.029 0.000 1.113 123 A CA 0.711 52.733 52.037 -0.025 0.000 0.798 123 A CB 0.301 19.290 19.000 -0.018 0.000 1.073 123 A HN 2.099 nan 8.150 nan 0.000 0.502 124 A N 0.698 123.501 122.820 -0.028 0.000 2.388 124 A HA 0.592 4.910 4.320 -0.002 0.000 0.257 124 A C -2.354 175.224 177.584 -0.011 0.000 1.095 124 A CA -1.234 50.787 52.037 -0.028 0.000 0.791 124 A CB -0.594 18.388 19.000 -0.029 0.000 1.029 124 A HN 0.598 nan 8.150 nan 0.000 0.489 125 P HA 0.298 nan 4.420 nan 0.000 0.272 125 P C -0.234 177.076 177.300 0.016 0.000 1.223 125 P CA -0.124 62.991 63.100 0.026 0.000 0.784 125 P CB 0.467 32.198 31.700 0.051 0.000 0.923 126 I N -1.723 118.869 120.570 0.036 0.000 2.797 126 I HA 0.785 4.954 4.170 -0.002 0.000 0.310 126 I C 0.193 176.289 176.117 -0.034 0.000 0.990 126 I CA -0.420 60.876 61.300 -0.006 0.000 1.228 126 I CB 1.676 39.667 38.000 -0.015 0.000 1.406 126 I HN 0.279 nan 8.210 nan 0.000 0.534 127 S N 0.736 116.379 115.700 -0.095 0.000 2.669 127 S HA 0.278 4.747 4.470 -0.002 0.000 0.266 127 S C 0.426 174.838 174.600 -0.314 0.000 1.149 127 S CA -0.005 58.089 58.200 -0.176 0.000 0.842 127 S CB 0.874 63.974 63.200 -0.168 0.000 1.160 127 S HN 0.930 nan 8.310 nan 0.000 0.487 128 S N 0.112 115.423 115.700 -0.648 0.000 2.478 128 S HA 0.249 4.717 4.470 -0.002 0.000 0.222 128 S C 0.855 175.166 174.600 -0.482 0.000 1.008 128 S CA 0.996 58.593 58.200 -1.006 0.000 0.928 128 S CB -0.115 61.936 63.200 -1.916 0.000 0.781 128 S HN 0.831 nan 8.310 nan 0.000 0.518 129 T N 0.053 114.401 114.554 -0.344 0.000 2.888 129 T HA 0.436 4.785 4.350 -0.002 0.000 0.288 129 T C -0.296 174.318 174.700 -0.144 0.000 1.063 129 T CA -0.588 61.387 62.100 -0.209 0.000 1.010 129 T CB 1.948 70.701 68.868 -0.192 0.000 1.214 129 T HN 0.133 nan 8.240 nan 0.000 0.533 130 E N 0.005 120.144 120.200 -0.101 0.000 2.476 130 E HA 0.163 4.512 4.350 -0.002 0.000 0.199 130 E C 0.250 176.813 176.600 -0.062 0.000 1.021 130 E CA -0.116 56.241 56.400 -0.072 0.000 0.907 130 E CB 0.457 30.126 29.700 -0.053 0.000 0.974 130 E HN 0.315 nan 8.360 nan 0.000 0.489 131 K N 2.730 123.087 120.400 -0.072 0.000 2.350 131 K HA 0.123 4.442 4.320 -0.002 0.000 0.279 131 K C -2.428 174.136 176.600 -0.060 0.000 1.027 131 K CA -1.594 54.658 56.287 -0.058 0.000 0.969 131 K CB 0.713 33.177 32.500 -0.061 0.000 0.954 131 K HN -0.123 nan 8.250 nan 0.000 0.474 132 P HA 0.218 nan 4.420 nan 0.000 0.283 132 P C -0.201 177.078 177.300 -0.035 0.000 1.271 132 P CA -0.534 62.553 63.100 -0.021 0.000 0.841 132 P CB 0.940 32.652 31.700 0.021 0.000 1.122 133 I N 0.746 121.272 120.570 -0.073 0.000 2.754 133 I HA -0.017 4.151 4.170 -0.002 0.000 0.285 133 I C 1.717 177.871 176.117 0.061 0.000 1.166 133 I CA 0.279 61.505 61.300 -0.123 0.000 1.417 133 I CB 0.373 38.097 38.000 -0.461 0.000 1.382 133 I HN 0.456 nan 8.210 nan 0.000 0.588 134 S N 3.569 119.348 115.700 0.132 0.000 2.626 134 S HA 0.033 4.502 4.470 -0.002 0.000 0.257 134 S C 0.760 175.481 174.600 0.202 0.000 1.288 134 S CA -0.320 57.969 58.200 0.149 0.000 0.980 134 S CB 0.356 63.633 63.200 0.129 0.000 0.975 134 S HN 0.825 nan 8.310 nan 0.000 0.577 135 N N -0.933 117.841 118.700 0.123 0.000 2.434 135 N HA 0.028 4.767 4.740 -0.002 0.000 0.196 135 N C 1.475 177.008 175.510 0.038 0.000 1.183 135 N CA 0.105 53.218 53.050 0.106 0.000 0.849 135 N CB -0.396 38.126 38.487 0.058 0.000 0.992 135 N HN 0.683 nan 8.380 nan 0.000 0.460 136 R N 0.283 120.770 120.500 -0.021 0.000 2.240 136 R HA 0.102 4.441 4.340 -0.002 0.000 0.203 136 R C -0.375 175.651 176.300 -0.457 0.000 1.011 136 R CA 0.552 56.488 56.100 -0.274 0.000 1.007 136 R CB -0.911 29.153 30.300 -0.393 0.000 0.911 136 R HN 0.417 nan 8.270 nan 0.000 0.468 137 W N -0.274 121.075 121.300 0.081 0.000 2.736 137 W HA 0.713 5.372 4.660 -0.002 0.000 0.335 137 W C -0.180 176.498 176.519 0.264 0.000 1.059 137 W CA -0.965 56.468 57.345 0.147 0.000 1.226 137 W CB 1.545 31.062 29.460 0.094 0.000 1.416 137 W HN -0.125 nan 8.180 nan 0.000 0.505 138 R N 2.754 123.484 120.500 0.383 0.000 2.686 138 R HA 0.538 4.876 4.340 -0.002 0.000 0.286 138 R C -0.846 175.445 176.300 -0.015 0.000 0.969 138 R CA -1.321 54.847 56.100 0.113 0.000 0.898 138 R CB 2.322 32.636 30.300 0.023 0.000 1.183 138 R HN 0.741 nan 8.270 nan 0.000 0.456 139 I N 2.199 122.496 120.570 -0.455 0.000 2.532 139 I HA 0.169 4.337 4.170 -0.002 0.000 0.292 139 I C -0.312 175.710 176.117 -0.159 0.000 1.014 139 I CA -0.990 60.045 61.300 -0.441 0.000 1.340 139 I CB 0.932 38.503 38.000 -0.715 0.000 1.422 139 I HN 0.393 nan 8.210 nan 0.000 0.528 140 L N 8.116 129.206 121.223 -0.222 0.000 2.331 140 L HA 0.310 4.648 4.340 -0.002 0.000 0.278 140 L C -0.381 176.418 176.870 -0.118 0.000 1.106 140 L CA 0.265 55.025 54.840 -0.133 0.000 0.824 140 L CB 0.711 42.621 42.059 -0.249 0.000 1.142 140 L HN 0.528 nan 8.230 nan 0.000 0.443 141 M N 6.171 125.690 119.600 -0.136 0.000 2.471 141 M HA 0.371 4.850 4.480 -0.002 0.000 0.309 141 M C -1.426 174.832 176.300 -0.071 0.000 1.186 141 M CA -2.382 52.826 55.300 -0.154 0.000 1.008 141 M CB 0.433 32.881 32.600 -0.254 0.000 1.551 141 M HN 0.334 nan 8.290 nan 0.000 0.477 142 P HA -0.175 nan 4.420 nan 0.000 0.217 142 P C 0.438 177.734 177.300 -0.006 0.000 1.148 142 P CA 1.408 64.486 63.100 -0.037 0.000 0.828 142 P CB 0.004 31.630 31.700 -0.123 0.000 0.783 143 D N -1.998 118.365 120.400 -0.061 0.000 2.319 143 D HA 0.084 4.722 4.640 -0.002 0.000 0.230 143 D C 1.385 177.653 176.300 -0.052 0.000 1.094 143 D CA 0.457 54.430 54.000 -0.045 0.000 0.856 143 D CB -0.940 39.821 40.800 -0.065 0.000 0.915 143 D HN 0.227 nan 8.370 nan 0.000 0.517 144 G N 0.073 108.837 108.800 -0.059 0.000 2.205 144 G HA2 -0.307 3.651 3.960 -0.002 0.000 0.261 144 G HA3 -0.307 3.651 3.960 -0.002 0.000 0.261 144 G C 0.619 175.377 174.900 -0.236 0.000 0.980 144 G CA 0.761 45.811 45.100 -0.083 0.000 0.632 144 G HN 0.781 nan 8.290 nan 0.000 0.533 145 T N -1.561 112.842 114.554 -0.252 0.000 2.814 145 T HA 0.654 5.003 4.350 -0.002 0.000 0.284 145 T C 0.098 174.494 174.700 -0.505 0.000 0.998 145 T CA -0.424 61.463 62.100 -0.355 0.000 0.935 145 T CB 1.454 70.216 68.868 -0.177 0.000 1.167 145 T HN 0.313 nan 8.240 nan 0.000 0.545 146 H N -1.071 117.966 119.070 -0.054 0.000 2.533 146 H HA 0.671 5.226 4.556 -0.002 0.000 0.343 146 H C 0.519 175.783 175.328 -0.108 0.000 1.160 146 H CA -0.568 55.432 56.048 -0.080 0.000 1.218 146 H CB 1.503 31.242 29.762 -0.039 0.000 1.566 146 H HN 1.001 nan 8.280 nan 0.000 0.522 147 G N 0.841 109.616 108.800 -0.042 0.000 3.013 147 G HA2 0.460 4.419 3.960 -0.002 0.000 0.278 147 G HA3 0.460 4.419 3.960 -0.002 0.000 0.278 147 G C -0.752 174.104 174.900 -0.073 0.000 1.353 147 G CA -0.601 44.449 45.100 -0.082 0.000 1.043 147 G HN 0.386 nan 8.290 nan 0.000 0.523 148 I N 0.359 120.939 120.570 0.016 0.000 2.353 148 I HA 0.252 4.421 4.170 -0.002 0.000 0.293 148 I C -0.664 175.456 176.117 0.006 0.000 0.992 148 I CA -1.021 60.290 61.300 0.018 0.000 1.268 148 I CB 1.079 39.110 38.000 0.052 0.000 1.387 148 I HN 0.371 nan 8.210 nan 0.000 0.478 149 Y N 7.218 127.579 120.300 0.102 0.000 2.436 149 Y HA 0.184 4.732 4.550 -0.002 0.000 0.336 149 Y C -1.534 174.374 175.900 0.013 0.000 1.049 149 Y CA -1.149 56.992 58.100 0.068 0.000 1.294 149 Y CB 0.339 38.832 38.460 0.056 0.000 1.179 149 Y HN 0.421 nan 8.280 nan 0.000 0.520 150 P HA 0.116 nan 4.420 nan 0.000 0.279 150 P C -1.160 176.156 177.300 0.026 0.000 1.276 150 P CA -0.918 62.188 63.100 0.010 0.000 0.801 150 P CB 1.144 32.788 31.700 -0.093 0.000 1.127 151 K N 1.531 121.928 120.400 -0.005 0.000 2.379 151 K HA 0.214 4.533 4.320 -0.002 0.000 0.284 151 K C -1.997 174.591 176.600 -0.020 0.000 1.044 151 K CA -1.382 54.898 56.287 -0.012 0.000 0.974 151 K CB 0.012 32.500 32.500 -0.019 0.000 0.962 151 K HN 0.310 nan 8.250 nan 0.000 0.474 152 P HA 0.226 nan 4.420 nan 0.000 0.281 152 P C -1.447 175.828 177.300 -0.042 0.000 1.281 152 P CA -0.673 62.408 63.100 -0.031 0.000 0.811 152 P CB 1.000 32.674 31.700 -0.043 0.000 1.154 153 R N 0.453 120.928 120.500 -0.041 0.000 2.338 153 R HA 0.614 4.952 4.340 -0.002 0.000 0.317 153 R C -0.642 175.622 176.300 -0.060 0.000 0.968 153 R CA -0.653 55.422 56.100 -0.042 0.000 0.849 153 R CB 0.737 31.020 30.300 -0.029 0.000 1.128 153 R HN 0.523 nan 8.270 nan 0.000 0.448 154 A N 6.727 129.507 122.820 -0.067 0.000 2.354 154 A HA 0.298 4.616 4.320 -0.002 0.000 0.281 154 A C 0.511 178.059 177.584 -0.060 0.000 1.174 154 A CA -0.771 51.213 52.037 -0.088 0.000 0.828 154 A CB -0.075 18.871 19.000 -0.091 0.000 1.099 154 A HN 0.838 nan 8.150 nan 0.000 0.516 155 I N 0.995 121.527 120.570 -0.063 0.000 2.612 155 I HA 0.751 4.919 4.170 -0.002 0.000 0.295 155 I C 0.629 176.725 176.117 -0.034 0.000 1.011 155 I CA -0.588 60.685 61.300 -0.045 0.000 1.326 155 I CB 1.187 39.147 38.000 -0.066 0.000 1.427 155 I HN 0.512 nan 8.210 nan 0.000 0.537 156 G N 2.612 111.406 108.800 -0.011 0.000 2.537 156 G HA2 0.325 4.283 3.960 -0.002 0.000 0.297 156 G HA3 0.325 4.283 3.960 -0.002 0.000 0.297 156 G C 0.543 175.442 174.900 -0.003 0.000 1.310 156 G CA -0.218 44.894 45.100 0.019 0.000 1.027 156 G HN 0.748 nan 8.290 nan 0.000 0.505 157 T N -0.707 113.889 114.554 0.071 0.000 2.684 157 T HA -0.228 4.120 4.350 -0.002 0.000 0.267 157 T C 1.889 176.654 174.700 0.109 0.000 1.036 157 T CA 2.077 64.243 62.100 0.111 0.000 1.148 157 T CB -0.408 68.588 68.868 0.214 0.000 0.863 157 T HN 0.444 nan 8.240 nan 0.000 0.436 158 Y N 1.672 121.985 120.300 0.022 0.000 2.145 158 Y HA -0.081 4.468 4.550 -0.002 0.000 0.286 158 Y C 2.460 178.362 175.900 0.002 0.000 1.145 158 Y CA 1.569 59.679 58.100 0.018 0.000 1.148 158 Y CB -0.353 38.116 38.460 0.016 0.000 0.981 158 Y HN 0.255 nan 8.280 nan 0.000 0.507 159 E N -0.062 120.052 120.200 -0.144 0.000 2.150 159 E HA -0.172 4.176 4.350 -0.002 0.000 0.193 159 E C 2.202 178.681 176.600 -0.201 0.000 0.985 159 E CA 1.202 57.459 56.400 -0.238 0.000 0.814 159 E CB -0.280 29.363 29.700 -0.095 0.000 0.752 159 E HN 0.610 nan 8.360 nan 0.000 0.466 160 I N 0.848 121.318 120.570 -0.167 0.000 2.226 160 I HA -0.287 3.882 4.170 -0.002 0.000 0.245 160 I C 2.569 178.656 176.117 -0.050 0.000 1.100 160 I CA 1.395 62.603 61.300 -0.154 0.000 1.374 160 I CB -0.259 37.525 38.000 -0.360 0.000 1.057 160 I HN 0.196 nan 8.210 nan 0.000 0.413 161 S N 0.120 115.767 115.700 -0.088 0.000 2.423 161 S HA -0.203 4.266 4.470 -0.002 0.000 0.231 161 S C 1.847 176.373 174.600 -0.123 0.000 1.014 161 S CA 0.803 58.964 58.200 -0.066 0.000 0.965 161 S CB -0.371 62.809 63.200 -0.033 0.000 0.785 161 S HN 0.506 nan 8.310 nan 0.000 0.495 162 Q N 0.587 120.241 119.800 -0.243 0.000 2.083 162 Q HA 0.007 4.346 4.340 -0.002 0.000 0.198 162 Q C 2.376 178.317 176.000 -0.099 0.000 0.969 162 Q CA 1.528 57.199 55.803 -0.221 0.000 0.838 162 Q CB -0.407 28.136 28.738 -0.325 0.000 0.900 162 Q HN 0.527 nan 8.270 nan 0.000 0.436 163 V N 0.361 120.240 119.914 -0.060 0.000 2.427 163 V HA -0.200 3.918 4.120 -0.002 0.000 0.248 163 V C 2.262 178.425 176.094 0.115 0.000 1.051 163 V CA 1.227 63.533 62.300 0.011 0.000 1.048 163 V CB -0.455 31.399 31.823 0.052 0.000 0.666 163 V HN 0.160 nan 8.190 nan 0.000 0.456 164 V N 0.271 120.252 119.914 0.111 0.000 2.332 164 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 164 V C 2.604 178.752 176.094 0.089 0.000 1.055 164 V CA 2.310 64.665 62.300 0.092 0.000 1.038 164 V CB -0.613 31.193 31.823 -0.028 0.000 0.651 164 V HN 0.620 nan 8.190 nan 0.000 0.450 165 E N 0.490 120.708 120.200 0.028 0.000 2.153 165 E HA -0.221 4.128 4.350 -0.002 0.000 0.194 165 E C 1.766 178.380 176.600 0.023 0.000 0.988 165 E CA 1.493 57.903 56.400 0.017 0.000 0.811 165 E CB -0.330 29.363 29.700 -0.011 0.000 0.746 165 E HN 0.597 nan 8.360 nan 0.000 0.466 166 D N -0.832 119.567 120.400 -0.001 0.000 2.144 166 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 166 D C 1.643 177.921 176.300 -0.036 0.000 0.978 166 D CA 0.951 54.923 54.000 -0.047 0.000 0.833 166 D CB -0.354 40.371 40.800 -0.126 0.000 0.961 166 D HN 0.356 nan 8.370 nan 0.000 0.470 167 Y N 0.975 121.268 120.300 -0.011 0.000 2.181 167 Y HA -0.122 4.427 4.550 -0.003 0.000 0.288 167 Y C 2.713 178.595 175.900 -0.030 0.000 1.146 167 Y CA 1.124 59.212 58.100 -0.021 0.000 1.164 167 Y CB -0.017 38.404 38.460 -0.064 0.000 0.982 167 Y HN -0.151 nan 8.280 nan 0.000 0.515 168 R N 0.382 120.961 120.500 0.131 0.000 2.080 168 R HA -0.216 4.123 4.340 -0.002 0.000 0.236 168 R C 2.448 178.774 176.300 0.044 0.000 1.137 168 R CA 1.775 57.910 56.100 0.059 0.000 0.943 168 R CB -0.269 30.051 30.300 0.033 0.000 0.846 168 R HN 0.234 nan 8.270 nan 0.000 0.431 169 R N -0.262 120.265 120.500 0.044 0.000 2.096 169 R HA -0.079 4.260 4.340 -0.002 0.000 0.235 169 R C 2.204 178.535 176.300 0.052 0.000 1.127 169 R CA 1.905 58.032 56.100 0.045 0.000 0.968 169 R CB -0.082 30.247 30.300 0.050 0.000 0.861 169 R HN 0.178 nan 8.270 nan 0.000 0.440 170 S N 0.064 115.797 115.700 0.055 0.000 2.402 170 S HA -0.087 4.382 4.470 -0.002 0.000 0.229 170 S C 1.860 176.466 174.600 0.010 0.000 1.021 170 S CA 1.004 59.236 58.200 0.053 0.000 0.974 170 S CB -0.016 63.213 63.200 0.049 0.000 0.800 170 S HN 0.534 nan 8.310 nan 0.000 0.484 171 A N 1.384 124.210 122.820 0.009 0.000 1.933 171 A HA 0.019 4.337 4.320 -0.002 0.000 0.218 171 A C 2.071 179.639 177.584 -0.027 0.000 1.175 171 A CA 1.054 53.072 52.037 -0.032 0.000 0.628 171 A CB -0.633 18.353 19.000 -0.022 0.000 0.814 171 A HN 0.451 nan 8.150 nan 0.000 0.444 172 L N -0.314 120.910 121.223 0.002 0.000 2.056 172 L HA -0.180 4.159 4.340 -0.002 0.000 0.207 172 L C 2.267 179.152 176.870 0.026 0.000 1.078 172 L CA 1.099 55.946 54.840 0.012 0.000 0.749 172 L CB -0.591 41.481 42.059 0.021 0.000 0.901 172 L HN 0.336 nan 8.230 nan 0.000 0.433 173 N N 0.350 119.071 118.700 0.036 0.000 2.120 173 N HA -0.146 4.592 4.740 -0.002 0.000 0.188 173 N C 1.888 177.439 175.510 0.069 0.000 1.024 173 N CA 1.505 54.590 53.050 0.060 0.000 0.852 173 N CB -0.347 38.186 38.487 0.076 0.000 1.003 173 N HN 0.307 nan 8.380 nan 0.000 0.424 174 A N 1.395 124.222 122.820 0.011 0.000 1.908 174 A HA -0.104 4.214 4.320 -0.002 0.000 0.218 174 A C 2.077 179.749 177.584 0.147 0.000 1.181 174 A CA 0.998 53.042 52.037 0.013 0.000 0.627 174 A CB -0.450 18.398 19.000 -0.253 0.000 0.818 174 A HN 0.121 nan 8.150 nan 0.000 0.445 175 I N -0.014 120.588 120.570 0.053 0.000 2.315 175 I HA -0.189 3.980 4.170 -0.002 0.000 0.248 175 I C 2.383 178.543 176.117 0.071 0.000 1.117 175 I CA 1.730 63.063 61.300 0.056 0.000 1.404 175 I CB -1.380 36.629 38.000 0.015 0.000 1.071 175 I HN 0.600 nan 8.210 nan 0.000 0.419 176 E N 1.243 121.483 120.200 0.068 0.000 2.150 176 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 176 E C 2.159 178.804 176.600 0.076 0.000 0.985 176 E CA 1.174 57.613 56.400 0.064 0.000 0.814 176 E CB 0.108 29.844 29.700 0.061 0.000 0.752 176 E HN 0.413 nan 8.360 nan 0.000 0.466 177 A N -0.113 122.773 122.820 0.110 0.000 2.168 177 A HA 0.144 4.462 4.320 -0.002 0.000 0.215 177 A C 1.844 179.415 177.584 -0.021 0.000 1.152 177 A CA 1.232 53.324 52.037 0.091 0.000 0.716 177 A CB -0.334 18.784 19.000 0.196 0.000 0.794 177 A HN 0.523 nan 8.150 nan 0.000 0.465 178 G N -2.503 106.308 108.800 0.019 0.000 2.201 178 G HA2 -0.202 3.756 3.960 -0.002 0.000 0.212 178 G HA3 -0.202 3.756 3.960 -0.002 0.000 0.212 178 G C 0.127 175.040 174.900 0.021 0.000 0.994 178 G CA -0.148 44.959 45.100 0.012 0.000 0.644 178 G HN 0.307 nan 8.290 nan 0.000 0.508 179 F N 1.893 121.818 119.950 -0.040 0.000 2.626 179 F HA 0.206 4.732 4.527 -0.001 0.000 0.354 179 F C 1.649 177.441 175.800 -0.014 0.000 1.168 179 F CA 0.953 58.904 58.000 -0.082 0.000 1.368 179 F CB 0.543 39.417 39.000 -0.210 0.000 1.092 179 F HN 0.011 nan 8.300 nan 0.000 0.612 180 D N 1.033 121.581 120.400 0.248 0.000 2.347 180 D HA 0.166 4.805 4.640 -0.002 0.000 0.213 180 D C 0.910 177.076 176.300 -0.223 0.000 0.985 180 D CA 0.915 55.032 54.000 0.194 0.000 0.879 180 D CB 0.348 41.306 40.800 0.264 0.000 0.919 180 D HN 0.650 nan 8.370 nan 0.000 0.526 181 G N 0.455 108.816 108.800 -0.732 0.000 2.320 181 G HA2 0.402 4.361 3.960 -0.002 0.000 0.296 181 G HA3 0.402 4.361 3.960 -0.002 0.000 0.296 181 G C -1.799 172.450 174.900 -1.085 0.000 1.306 181 G CA -0.708 43.573 45.100 -1.365 0.000 0.836 181 G HN 0.076 nan 8.290 nan 0.000 0.517 182 I N -2.690 117.439 120.570 -0.734 0.000 3.002 182 I HA 0.901 5.070 4.170 -0.002 0.000 0.310 182 I C -0.624 175.478 176.117 -0.026 0.000 1.087 182 I CA -1.318 59.794 61.300 -0.313 0.000 1.017 182 I CB 2.539 40.394 38.000 -0.241 0.000 1.226 182 I HN 0.639 nan 8.210 nan 0.000 0.443 183 E N 3.681 123.918 120.200 0.061 0.000 2.191 183 E HA 0.431 4.780 4.350 -0.002 0.000 0.263 183 E C -1.314 175.313 176.600 0.045 0.000 0.881 183 E CA -0.787 55.679 56.400 0.111 0.000 0.757 183 E CB 1.287 31.122 29.700 0.224 0.000 1.147 183 E HN 0.590 nan 8.360 nan 0.000 0.414 184 I N 4.691 125.261 120.570 -0.001 0.000 2.436 184 I HA 0.009 4.177 4.170 -0.002 0.000 0.289 184 I C 0.273 176.432 176.117 0.071 0.000 1.083 184 I CA -0.087 61.219 61.300 0.010 0.000 1.372 184 I CB 0.132 38.053 38.000 -0.132 0.000 1.408 184 I HN 0.603 nan 8.210 nan 0.000 0.516 185 H N 6.430 125.542 119.070 0.070 0.000 2.934 185 H HA 0.336 4.891 4.556 -0.002 0.000 0.273 185 H C 0.679 176.068 175.328 0.101 0.000 1.121 185 H CA -0.342 55.733 56.048 0.044 0.000 1.451 185 H CB 0.593 30.398 29.762 0.072 0.000 1.469 185 H HN 0.696 nan 8.280 nan 0.000 0.476 186 G N 3.241 112.225 108.800 0.307 0.000 4.144 186 G HA2 0.525 4.484 3.960 -0.002 0.000 0.297 186 G HA3 0.525 4.484 3.960 -0.002 0.000 0.297 186 G C -0.037 174.979 174.900 0.193 0.000 1.090 186 G CA 0.389 45.623 45.100 0.223 0.000 0.870 186 G HN 0.763 nan 8.290 nan 0.000 0.532 187 A N -0.769 122.219 122.820 0.279 0.000 2.470 187 A HA 0.734 5.053 4.320 -0.002 0.000 0.271 187 A C 0.496 178.219 177.584 0.232 0.000 1.269 187 A CA -0.603 51.469 52.037 0.057 0.000 0.828 187 A CB 0.165 18.919 19.000 -0.411 0.000 1.374 187 A HN 0.690 nan 8.150 nan 0.000 0.454 188 H N -1.110 118.093 119.070 0.222 0.000 2.776 188 H HA -0.196 4.359 4.556 -0.002 0.000 0.300 188 H C 1.224 176.459 175.328 -0.156 0.000 1.161 188 H CA 1.066 57.206 56.048 0.152 0.000 1.147 188 H CB -1.543 28.421 29.762 0.336 0.000 1.366 188 H HN 2.240 nan 8.280 nan 0.000 0.397 189 G N -1.848 106.900 108.800 -0.087 0.000 2.148 189 G HA2 -0.373 3.586 3.960 -0.002 0.000 0.254 189 G HA3 -0.373 3.586 3.960 -0.002 0.000 0.254 189 G C 0.023 174.680 174.900 -0.405 0.000 0.981 189 G CA 0.636 45.544 45.100 -0.320 0.000 0.670 189 G HN 0.538 nan 8.290 nan 0.000 0.528 190 Y N -1.341 119.014 120.300 0.092 0.000 2.378 190 Y HA 0.582 5.131 4.550 -0.002 0.000 0.351 190 Y C 1.796 177.764 175.900 0.113 0.000 1.351 190 Y CA -0.561 57.600 58.100 0.101 0.000 1.616 190 Y CB -0.308 38.247 38.460 0.158 0.000 1.622 190 Y HN 0.046 nan 8.280 nan 0.000 0.568 191 L N 0.772 122.210 121.223 0.358 0.000 1.997 191 L HA -0.303 4.036 4.340 -0.002 0.000 0.227 191 L C 1.933 179.039 176.870 0.393 0.000 1.087 191 L CA 1.964 56.973 54.840 0.282 0.000 0.797 191 L CB -1.046 41.152 42.059 0.232 0.000 0.902 191 L HN 0.726 nan 8.230 nan 0.000 0.441 192 I N -0.730 120.135 120.570 0.490 0.000 2.208 192 I HA -0.302 3.867 4.170 -0.002 0.000 0.245 192 I C 2.149 178.499 176.117 0.389 0.000 1.097 192 I CA 1.748 63.370 61.300 0.537 0.000 1.363 192 I CB -0.523 37.676 38.000 0.330 0.000 1.051 192 I HN 0.410 nan 8.210 nan 0.000 0.413 193 D N 0.495 121.055 120.400 0.267 0.000 2.264 193 D HA -0.183 4.456 4.640 -0.002 0.000 0.208 193 D C 2.153 178.514 176.300 0.101 0.000 0.966 193 D CA 1.093 55.192 54.000 0.164 0.000 0.864 193 D CB 0.051 40.918 40.800 0.112 0.000 0.933 193 D HN 0.328 nan 8.370 nan 0.000 0.499 194 Q N -1.492 118.356 119.800 0.079 0.000 2.369 194 Q HA -0.033 4.306 4.340 -0.002 0.000 0.206 194 Q C 1.224 177.113 176.000 -0.185 0.000 0.963 194 Q CA 0.656 56.406 55.803 -0.088 0.000 0.894 194 Q CB 0.058 28.698 28.738 -0.164 0.000 0.965 194 Q HN 0.359 nan 8.270 nan 0.000 0.475 195 F N -0.963 118.978 119.950 -0.014 0.000 2.505 195 F HA 0.054 4.580 4.527 -0.002 0.000 0.289 195 F C 1.616 177.454 175.800 0.063 0.000 1.101 195 F CA 0.341 58.343 58.000 0.004 0.000 1.446 195 F CB 0.220 39.234 39.000 0.023 0.000 1.123 195 F HN -0.019 nan 8.300 nan 0.000 0.564 196 L N -0.311 121.060 121.223 0.246 0.000 2.023 196 L HA -0.098 4.240 4.340 -0.002 0.000 0.205 196 L C 0.868 177.795 176.870 0.095 0.000 1.073 196 L CA 0.962 55.901 54.840 0.166 0.000 0.745 196 L CB -0.401 41.745 42.059 0.146 0.000 0.900 196 L HN -0.188 nan 8.230 nan 0.000 0.435 197 K N 1.718 122.152 120.400 0.057 0.000 2.383 197 K HA -0.014 4.305 4.320 -0.002 0.000 0.286 197 K C 0.349 176.953 176.600 0.006 0.000 1.051 197 K CA 0.040 56.343 56.287 0.025 0.000 0.974 197 K CB 0.874 33.375 32.500 0.002 0.000 0.968 197 K HN 0.187 nan 8.250 nan 0.000 0.475 198 D N 1.561 121.969 120.400 0.015 0.000 2.371 198 D HA -0.074 4.565 4.640 -0.002 0.000 0.221 198 D C 1.262 177.556 176.300 -0.009 0.000 0.986 198 D CA 0.524 54.528 54.000 0.005 0.000 0.899 198 D CB -0.093 40.717 40.800 0.016 0.000 0.902 198 D HN 0.619 nan 8.370 nan 0.000 0.530 199 G N -0.200 108.593 108.800 -0.012 0.000 2.813 199 G HA2 0.103 4.062 3.960 -0.002 0.000 0.209 199 G HA3 0.103 4.062 3.960 -0.002 0.000 0.209 199 G C 1.417 176.291 174.900 -0.042 0.000 1.150 199 G CA 0.209 45.298 45.100 -0.018 0.000 0.785 199 G HN 0.380 nan 8.290 nan 0.000 0.535 200 I N -1.047 119.486 120.570 -0.062 0.000 3.873 200 I HA 0.131 4.299 4.170 -0.002 0.000 0.284 200 I C 0.404 176.446 176.117 -0.126 0.000 1.186 200 I CA -0.329 60.910 61.300 -0.102 0.000 1.362 200 I CB 0.196 38.116 38.000 -0.133 0.000 1.432 200 I HN -0.099 nan 8.210 nan 0.000 0.454 201 N N 3.365 121.993 118.700 -0.120 0.000 2.406 201 N HA -0.049 4.690 4.740 -0.002 0.000 0.274 201 N C -0.619 174.843 175.510 -0.080 0.000 1.249 201 N CA 0.481 53.448 53.050 -0.138 0.000 0.951 201 N CB 0.286 38.722 38.487 -0.084 0.000 1.241 201 N HN 0.283 nan 8.380 nan 0.000 0.485 202 D N 2.053 122.398 120.400 -0.091 0.000 2.643 202 D HA 0.114 4.752 4.640 -0.002 0.000 0.244 202 D C 0.093 176.369 176.300 -0.040 0.000 1.257 202 D CA -0.325 53.643 54.000 -0.053 0.000 0.831 202 D CB -0.014 40.754 40.800 -0.053 0.000 1.043 202 D HN 0.295 nan 8.370 nan 0.000 0.488 203 R N -0.474 120.006 120.500 -0.034 0.000 2.615 203 R HA 0.447 4.785 4.340 -0.002 0.000 0.270 203 R C 0.964 177.280 176.300 0.026 0.000 1.081 203 R CA 0.168 56.268 56.100 0.000 0.000 1.154 203 R CB 0.620 30.942 30.300 0.037 0.000 1.063 203 R HN 0.161 nan 8.270 nan 0.000 0.519 204 T N -3.713 110.862 114.554 0.035 0.000 3.040 204 T HA 0.035 4.384 4.350 -0.002 0.000 0.266 204 T C 0.215 174.945 174.700 0.049 0.000 1.005 204 T CA -0.468 61.653 62.100 0.035 0.000 0.906 204 T CB -0.112 68.769 68.868 0.022 0.000 1.082 204 T HN 0.643 nan 8.240 nan 0.000 0.531 205 D N 2.095 122.543 120.400 0.080 0.000 2.496 205 D HA 0.085 4.723 4.640 -0.002 0.000 0.283 205 D C 1.143 177.496 176.300 0.088 0.000 1.214 205 D CA -0.645 53.412 54.000 0.095 0.000 1.089 205 D CB 0.291 41.178 40.800 0.144 0.000 1.141 205 D HN 0.396 nan 8.370 nan 0.000 0.580 206 E N -1.639 118.597 120.200 0.060 0.000 2.526 206 E HA -0.106 4.243 4.350 -0.002 0.000 0.198 206 E C 0.242 176.735 176.600 -0.179 0.000 1.091 206 E CA 0.506 56.862 56.400 -0.074 0.000 0.880 206 E CB -0.524 29.078 29.700 -0.163 0.000 0.873 206 E HN 0.430 nan 8.360 nan 0.000 0.527 207 Y N 0.337 120.696 120.300 0.099 0.000 2.531 207 Y HA 0.403 4.951 4.550 -0.003 0.000 0.249 207 Y C 0.829 176.828 175.900 0.165 0.000 1.168 207 Y CA -0.173 58.023 58.100 0.160 0.000 1.226 207 Y CB 1.596 40.200 38.460 0.241 0.000 1.177 207 Y HN 0.148 nan 8.280 nan 0.000 0.527 208 G N -1.775 107.141 108.800 0.193 0.000 2.694 208 G HA2 0.532 4.491 3.960 -0.002 0.000 0.290 208 G HA3 0.532 4.491 3.960 -0.002 0.000 0.290 208 G C 0.187 175.129 174.900 0.070 0.000 1.386 208 G CA -0.190 44.983 45.100 0.123 0.000 0.872 208 G HN 0.353 nan 8.290 nan 0.000 0.475 209 G N 0.011 108.842 108.800 0.051 0.000 3.298 209 G HA2 0.031 3.990 3.960 -0.002 0.000 0.260 209 G HA3 0.031 3.990 3.960 -0.002 0.000 0.260 209 G C 1.109 176.031 174.900 0.036 0.000 1.681 209 G CA 0.766 45.887 45.100 0.035 0.000 1.094 209 G HN 2.328 nan 8.290 nan 0.000 0.575 210 S N 1.072 116.791 115.700 0.032 0.000 2.587 210 S HA 0.524 4.992 4.470 -0.002 0.000 0.260 210 S C 1.746 176.370 174.600 0.040 0.000 1.353 210 S CA 0.411 58.629 58.200 0.030 0.000 0.995 210 S CB 1.011 64.223 63.200 0.021 0.000 0.912 210 S HN 0.983 nan 8.310 nan 0.000 0.568 211 L N 1.208 122.453 121.223 0.038 0.000 2.046 211 L HA -0.085 4.253 4.340 -0.002 0.000 0.208 211 L C 3.079 179.978 176.870 0.047 0.000 1.077 211 L CA 1.663 56.531 54.840 0.046 0.000 0.747 211 L CB -1.142 40.941 42.059 0.041 0.000 0.896 211 L HN 0.950 nan 8.230 nan 0.000 0.432 212 A N 0.262 123.101 122.820 0.032 0.000 1.883 212 A HA -0.237 4.082 4.320 -0.002 0.000 0.217 212 A C 2.057 179.651 177.584 0.018 0.000 1.186 212 A CA 2.148 54.198 52.037 0.022 0.000 0.624 212 A CB -0.610 18.395 19.000 0.007 0.000 0.822 212 A HN 0.437 nan 8.150 nan 0.000 0.444 213 N N -0.273 118.437 118.700 0.017 0.000 2.142 213 N HA -0.104 4.634 4.740 -0.002 0.000 0.186 213 N C 1.782 177.351 175.510 0.097 0.000 1.023 213 N CA 1.332 54.389 53.050 0.012 0.000 0.852 213 N CB -0.443 38.056 38.487 0.019 0.000 0.998 213 N HN 0.512 nan 8.380 nan 0.000 0.424 214 R N -0.294 120.280 120.500 0.122 0.000 2.148 214 R HA 0.060 4.399 4.340 -0.002 0.000 0.227 214 R C 1.646 178.069 176.300 0.205 0.000 1.103 214 R CA 0.756 56.969 56.100 0.188 0.000 0.983 214 R CB -0.279 30.103 30.300 0.136 0.000 0.874 214 R HN 0.256 nan 8.270 nan 0.000 0.451 215 C N 0.235 119.614 119.300 0.132 0.000 2.539 215 C HA 0.068 4.526 4.460 -0.002 0.000 0.268 215 C C 2.342 177.391 174.990 0.099 0.000 1.395 215 C CA -0.190 58.894 59.018 0.110 0.000 1.757 215 C CB -0.515 27.267 27.740 0.069 0.000 1.851 215 C HN 0.452 nan 8.230 nan 0.000 0.545 216 K N 0.810 121.272 120.400 0.102 0.000 2.044 216 K HA -0.226 4.092 4.320 -0.002 0.000 0.210 216 K C 1.841 178.536 176.600 0.157 0.000 1.049 216 K CA 1.742 58.066 56.287 0.061 0.000 0.927 216 K CB -0.367 32.066 32.500 -0.112 0.000 0.713 216 K HN 0.409 nan 8.250 nan 0.000 0.443 217 F N 1.510 121.508 119.950 0.079 0.000 2.102 217 F HA -0.168 4.358 4.527 -0.002 0.000 0.298 217 F C 2.019 177.738 175.800 -0.135 0.000 1.105 217 F CA 1.444 59.376 58.000 -0.114 0.000 1.239 217 F CB -0.374 38.292 39.000 -0.557 0.000 0.991 217 F HN 0.049 nan 8.300 nan 0.000 0.474 218 I N -0.654 119.841 120.570 -0.125 0.000 2.361 218 I HA -0.304 3.865 4.170 -0.002 0.000 0.251 218 I C 2.011 177.988 176.117 -0.233 0.000 1.133 218 I CA 1.755 62.906 61.300 -0.248 0.000 1.413 218 I CB -0.418 37.543 38.000 -0.065 0.000 1.073 218 I HN 0.178 nan 8.210 nan 0.000 0.424 219 T N 0.479 114.960 114.554 -0.122 0.000 2.708 219 T HA -0.219 4.130 4.350 -0.002 0.000 0.266 219 T C 1.784 176.404 174.700 -0.135 0.000 1.037 219 T CA 1.468 63.512 62.100 -0.093 0.000 1.146 219 T CB -0.229 68.618 68.868 -0.035 0.000 0.865 219 T HN 0.476 nan 8.240 nan 0.000 0.435 220 Q N 0.224 119.933 119.800 -0.152 0.000 2.124 220 Q HA -0.068 4.270 4.340 -0.002 0.000 0.202 220 Q C 2.580 178.432 176.000 -0.247 0.000 0.977 220 Q CA 1.088 56.801 55.803 -0.151 0.000 0.850 220 Q CB -0.385 28.302 28.738 -0.085 0.000 0.901 220 Q HN 0.346 nan 8.270 nan 0.000 0.429 221 V N 0.189 119.836 119.914 -0.444 0.000 2.307 221 V HA -0.223 3.896 4.120 -0.002 0.000 0.245 221 V C 2.246 178.126 176.094 -0.357 0.000 1.045 221 V CA 1.419 63.398 62.300 -0.535 0.000 1.024 221 V CB -0.405 30.842 31.823 -0.961 0.000 0.651 221 V HN 0.177 nan 8.190 nan 0.000 0.449 222 V N -0.363 119.374 119.914 -0.295 0.000 2.343 222 V HA -0.298 3.821 4.120 -0.002 0.000 0.247 222 V C 2.469 178.486 176.094 -0.128 0.000 1.051 222 V CA 2.192 64.377 62.300 -0.192 0.000 1.036 222 V CB -0.705 31.032 31.823 -0.143 0.000 0.654 222 V HN 0.540 nan 8.190 nan 0.000 0.451 223 Q N 0.700 120.433 119.800 -0.110 0.000 2.096 223 Q HA -0.170 4.168 4.340 -0.002 0.000 0.204 223 Q C 2.158 178.119 176.000 -0.065 0.000 0.982 223 Q CA 2.354 58.116 55.803 -0.068 0.000 0.850 223 Q CB -0.731 27.974 28.738 -0.056 0.000 0.901 223 Q HN 0.592 nan 8.270 nan 0.000 0.422 224 A N -0.273 122.497 122.820 -0.083 0.000 1.902 224 A HA -0.152 4.167 4.320 -0.002 0.000 0.217 224 A C 2.196 179.751 177.584 -0.047 0.000 1.181 224 A CA 2.243 54.245 52.037 -0.058 0.000 0.623 224 A CB -1.148 17.817 19.000 -0.059 0.000 0.818 224 A HN 0.474 nan 8.150 nan 0.000 0.443 225 V N -2.728 117.146 119.914 -0.066 0.000 2.453 225 V HA -0.115 4.004 4.120 -0.002 0.000 0.247 225 V C 2.173 178.236 176.094 -0.052 0.000 1.048 225 V CA 1.788 64.056 62.300 -0.053 0.000 1.049 225 V CB -1.242 30.541 31.823 -0.066 0.000 0.672 225 V HN 0.184 nan 8.190 nan 0.000 0.457 226 V N 1.176 121.057 119.914 -0.055 0.000 2.255 226 V HA -0.236 3.883 4.120 -0.002 0.000 0.247 226 V C 2.852 178.929 176.094 -0.029 0.000 1.051 226 V CA 2.669 64.945 62.300 -0.041 0.000 1.018 226 V CB -0.950 30.854 31.823 -0.033 0.000 0.641 226 V HN 0.641 nan 8.190 nan 0.000 0.445 227 S N -0.465 115.219 115.700 -0.026 0.000 2.500 227 S HA -0.028 4.441 4.470 -0.002 0.000 0.239 227 S C 1.884 176.475 174.600 -0.015 0.000 0.989 227 S CA 1.080 59.270 58.200 -0.017 0.000 0.951 227 S CB -0.184 63.006 63.200 -0.016 0.000 0.759 227 S HN 0.656 nan 8.310 nan 0.000 0.523 228 A N 1.216 124.025 122.820 -0.019 0.000 1.942 228 A HA 0.339 4.658 4.320 -0.002 0.000 0.209 228 A C 1.743 179.317 177.584 -0.018 0.000 1.214 228 A CA 0.486 52.515 52.037 -0.015 0.000 0.686 228 A CB -0.117 18.875 19.000 -0.012 0.000 0.871 228 A HN 0.591 nan 8.150 nan 0.000 0.460 229 I N -5.200 115.354 120.570 -0.028 0.000 4.338 229 I HA 0.564 4.733 4.170 -0.002 0.000 0.329 229 I C 0.636 176.733 176.117 -0.032 0.000 1.378 229 I CA 0.097 61.378 61.300 -0.032 0.000 1.170 229 I CB 0.522 38.492 38.000 -0.050 0.000 1.206 229 I HN 0.436 nan 8.210 nan 0.000 0.432 230 G N 1.640 110.423 108.800 -0.029 0.000 2.895 230 G HA2 0.001 3.960 3.960 -0.002 0.000 0.686 230 G HA3 0.001 3.960 3.960 -0.002 0.000 0.686 230 G C 0.524 175.409 174.900 -0.024 0.000 1.108 230 G CA -0.313 44.773 45.100 -0.023 0.000 0.761 230 G HN 0.583 nan 8.290 nan 0.000 0.611 231 A N 1.240 124.052 122.820 -0.014 0.000 1.986 231 A HA -0.065 4.254 4.320 -0.002 0.000 0.220 231 A C 2.239 179.830 177.584 0.010 0.000 1.171 231 A CA 2.432 54.465 52.037 -0.007 0.000 0.640 231 A CB -0.392 18.611 19.000 0.005 0.000 0.811 231 A HN 1.394 nan 8.150 nan 0.000 0.451 232 D N -0.514 119.896 120.400 0.017 0.000 2.264 232 D HA -0.170 4.469 4.640 -0.002 0.000 0.208 232 D C 1.380 177.752 176.300 0.120 0.000 0.966 232 D CA 0.883 54.916 54.000 0.055 0.000 0.864 232 D CB -0.383 40.425 40.800 0.013 0.000 0.933 232 D HN 0.525 nan 8.370 nan 0.000 0.499 233 R N 0.169 120.688 120.500 0.032 0.000 2.552 233 R HA 0.306 4.645 4.340 -0.002 0.000 0.314 233 R C -0.519 175.664 176.300 -0.195 0.000 1.041 233 R CA -0.173 55.886 56.100 -0.068 0.000 1.076 233 R CB 1.427 31.656 30.300 -0.118 0.000 1.290 233 R HN 0.003 nan 8.270 nan 0.000 0.563 234 V N 0.449 120.327 119.914 -0.060 0.000 2.444 234 V HA 0.540 4.659 4.120 -0.002 0.000 0.294 234 V C 0.308 176.312 176.094 -0.150 0.000 1.022 234 V CA -0.903 61.335 62.300 -0.102 0.000 0.850 234 V CB 1.702 33.467 31.823 -0.097 0.000 0.992 234 V HN 0.290 nan 8.190 nan 0.000 0.426 235 G N 3.083 111.733 108.800 -0.251 0.000 2.454 235 G HA2 0.719 4.678 3.960 -0.002 0.000 0.329 235 G HA3 0.719 4.678 3.960 -0.002 0.000 0.329 235 G C -1.342 173.338 174.900 -0.367 0.000 1.177 235 G CA -0.628 43.988 45.100 -0.806 0.000 0.951 235 G HN 0.558 nan 8.290 nan 0.000 0.485 236 V N 0.704 120.441 119.914 -0.295 0.000 2.709 236 V HA 0.606 4.725 4.120 -0.002 0.000 0.308 236 V C -0.152 175.926 176.094 -0.026 0.000 1.062 236 V CA -0.907 61.321 62.300 -0.120 0.000 0.901 236 V CB 1.934 33.675 31.823 -0.136 0.000 1.003 236 V HN 0.799 nan 8.190 nan 0.000 0.425 237 R N 2.706 123.177 120.500 -0.049 0.000 2.534 237 R HA 0.871 5.210 4.340 -0.002 0.000 0.301 237 R C -1.208 175.006 176.300 -0.143 0.000 0.961 237 R CA -0.365 55.657 56.100 -0.130 0.000 0.871 237 R CB 2.041 32.158 30.300 -0.305 0.000 1.170 237 R HN 0.729 nan 8.270 nan 0.000 0.446 238 V N -0.148 119.679 119.914 -0.146 0.000 3.181 238 V HA 0.756 4.875 4.120 -0.002 0.000 0.308 238 V C -0.884 175.164 176.094 -0.076 0.000 1.214 238 V CA -0.698 61.554 62.300 -0.079 0.000 1.053 238 V CB 2.244 34.056 31.823 -0.017 0.000 1.069 238 V HN 0.845 nan 8.190 nan 0.000 0.441 239 S N -0.337 115.362 115.700 -0.002 0.000 2.592 239 S HA 0.459 4.927 4.470 -0.002 0.000 0.151 239 S C -1.883 172.765 174.600 0.081 0.000 1.280 239 S CA -0.268 57.967 58.200 0.058 0.000 1.187 239 S CB 1.161 64.450 63.200 0.148 0.000 1.471 239 S HN 0.758 nan 8.310 nan 0.000 0.409 240 P HA -0.014 nan 4.420 nan 0.000 0.218 240 P C 1.199 178.543 177.300 0.073 0.000 1.149 240 P CA 1.356 64.499 63.100 0.072 0.000 0.817 240 P CB 0.001 31.744 31.700 0.071 0.000 0.785 241 A N -0.931 121.937 122.820 0.079 0.000 2.307 241 A HA 0.223 4.541 4.320 -0.002 0.000 0.218 241 A C 1.165 178.798 177.584 0.081 0.000 1.228 241 A CA -0.107 51.977 52.037 0.077 0.000 0.857 241 A CB -0.695 18.352 19.000 0.078 0.000 0.897 241 A HN 0.145 nan 8.150 nan 0.000 0.495 242 I N 0.727 121.352 120.570 0.091 0.000 2.354 242 I HA 0.176 4.345 4.170 -0.002 0.000 0.292 242 I C -0.155 176.016 176.117 0.091 0.000 0.989 242 I CA -0.565 60.793 61.300 0.097 0.000 1.188 242 I CB 1.861 39.931 38.000 0.116 0.000 1.342 242 I HN 0.343 nan 8.210 nan 0.000 0.457 243 D N 3.602 124.058 120.400 0.094 0.000 2.388 243 D HA -0.038 4.601 4.640 -0.002 0.000 0.221 243 D C 0.770 177.073 176.300 0.005 0.000 1.133 243 D CA -0.266 53.774 54.000 0.066 0.000 0.831 243 D CB -0.097 40.764 40.800 0.102 0.000 0.962 243 D HN 0.431 nan 8.370 nan 0.000 0.502 244 H N 2.178 121.154 119.070 -0.157 0.000 3.173 244 H HA -0.112 4.442 4.556 -0.002 0.000 0.311 244 H C 0.692 175.501 175.328 -0.866 0.000 0.972 244 H CA 0.561 56.308 56.048 -0.501 0.000 1.384 244 H CB 0.423 29.982 29.762 -0.338 0.000 1.349 244 H HN 0.199 nan 8.280 nan 0.000 0.582 245 L N 5.092 124.963 121.223 -2.252 0.000 3.548 245 L HA -0.289 4.050 4.340 -0.002 0.000 0.443 245 L C -0.201 176.115 176.870 -0.923 0.000 1.286 245 L CA 0.767 54.444 54.840 -1.939 0.000 0.863 245 L CB -1.452 39.723 42.059 -1.473 0.000 1.734 245 L HN 0.894 nan 8.230 nan 0.000 0.873 246 D N -1.563 118.554 120.400 -0.471 0.000 2.686 246 D HA -0.180 4.459 4.640 -0.002 0.000 0.235 246 D C 0.716 176.924 176.300 -0.152 0.000 1.160 246 D CA 1.462 55.410 54.000 -0.086 0.000 0.645 246 D CB -0.550 40.241 40.800 -0.015 0.000 1.039 246 D HN 0.697 nan 8.370 nan 0.000 0.423 247 A N 0.565 123.283 122.820 -0.170 0.000 3.056 247 A HA 0.547 4.865 4.320 -0.002 0.000 0.328 247 A C 0.297 177.859 177.584 -0.037 0.000 1.233 247 A CA -0.540 51.423 52.037 -0.123 0.000 0.965 247 A CB 0.310 19.211 19.000 -0.165 0.000 1.123 247 A HN 0.293 nan 8.150 nan 0.000 0.502 248 M N 0.625 120.218 119.600 -0.012 0.000 2.537 248 M HA 0.577 5.055 4.480 -0.002 0.000 0.324 248 M C -1.306 175.004 176.300 0.017 0.000 1.187 248 M CA -0.409 54.902 55.300 0.019 0.000 0.993 248 M CB 1.711 34.332 32.600 0.035 0.000 1.666 248 M HN 0.457 nan 8.290 nan 0.000 0.461 249 D N -0.021 120.396 120.400 0.028 0.000 2.619 249 D HA 0.325 4.964 4.640 -0.002 0.000 0.241 249 D C 0.582 176.900 176.300 0.030 0.000 1.087 249 D CA -0.300 53.717 54.000 0.029 0.000 0.851 249 D CB 1.854 42.676 40.800 0.037 0.000 1.474 249 D HN 0.665 nan 8.370 nan 0.000 0.478 250 S N 2.788 118.504 115.700 0.027 0.000 2.419 250 S HA -0.135 4.333 4.470 -0.002 0.000 0.233 250 S C 0.837 175.454 174.600 0.029 0.000 1.016 250 S CA 0.530 58.745 58.200 0.026 0.000 0.974 250 S CB -0.103 63.110 63.200 0.022 0.000 0.786 250 S HN 0.464 nan 8.310 nan 0.000 0.492 251 N N 1.111 119.831 118.700 0.032 0.000 2.707 251 N HA 0.380 5.118 4.740 -0.002 0.000 0.249 251 N C -2.712 172.822 175.510 0.041 0.000 1.299 251 N CA -1.928 51.143 53.050 0.035 0.000 0.769 251 N CB 1.482 39.988 38.487 0.032 0.000 1.236 251 N HN -0.093 nan 8.380 nan 0.000 0.524 252 P HA -0.177 nan 4.420 nan 0.000 0.215 252 P C 1.657 178.990 177.300 0.055 0.000 1.163 252 P CA 0.753 63.885 63.100 0.053 0.000 0.894 252 P CB 0.454 32.188 31.700 0.056 0.000 0.791 253 L N -0.815 120.439 121.223 0.051 0.000 2.046 253 L HA -0.114 4.225 4.340 -0.002 0.000 0.208 253 L C 2.411 179.311 176.870 0.049 0.000 1.077 253 L CA 2.081 56.952 54.840 0.051 0.000 0.747 253 L CB -1.634 40.451 42.059 0.044 0.000 0.896 253 L HN -0.082 nan 8.230 nan 0.000 0.432 254 S N -1.063 114.663 115.700 0.044 0.000 2.368 254 S HA -0.160 4.309 4.470 -0.002 0.000 0.224 254 S C 2.023 176.651 174.600 0.048 0.000 1.029 254 S CA 1.407 59.632 58.200 0.042 0.000 0.988 254 S CB -0.523 62.699 63.200 0.036 0.000 0.838 254 S HN 0.448 nan 8.310 nan 0.000 0.462 255 L N 1.864 123.118 121.223 0.051 0.000 2.046 255 L HA 0.139 4.477 4.340 -0.002 0.000 0.208 255 L C 2.332 179.239 176.870 0.062 0.000 1.077 255 L CA 2.380 57.254 54.840 0.056 0.000 0.747 255 L CB -1.454 40.639 42.059 0.057 0.000 0.896 255 L HN 0.363 nan 8.230 nan 0.000 0.432 256 G N -0.344 108.496 108.800 0.065 0.000 2.421 256 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.216 256 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.216 256 G C 1.625 176.571 174.900 0.077 0.000 1.171 256 G CA 1.090 46.235 45.100 0.075 0.000 0.775 256 G HN 0.440 nan 8.290 nan 0.000 0.543 257 L N 0.627 121.891 121.223 0.069 0.000 2.083 257 L HA -0.054 4.285 4.340 -0.002 0.000 0.209 257 L C 3.409 180.318 176.870 0.065 0.000 1.083 257 L CA 0.899 55.779 54.840 0.068 0.000 0.752 257 L CB -0.379 41.712 42.059 0.053 0.000 0.899 257 L HN 0.323 nan 8.230 nan 0.000 0.433 258 A N -0.384 122.471 122.820 0.059 0.000 1.902 258 A HA -0.147 4.171 4.320 -0.002 0.000 0.217 258 A C 2.331 179.951 177.584 0.060 0.000 1.181 258 A CA 1.715 53.786 52.037 0.055 0.000 0.623 258 A CB -0.728 18.303 19.000 0.052 0.000 0.818 258 A HN 0.196 nan 8.150 nan 0.000 0.443 259 V N -0.507 119.445 119.914 0.064 0.000 2.307 259 V HA -0.208 3.911 4.120 -0.002 0.000 0.245 259 V C 2.579 178.715 176.094 0.071 0.000 1.045 259 V CA 1.875 64.210 62.300 0.059 0.000 1.024 259 V CB -0.650 31.204 31.823 0.052 0.000 0.651 259 V HN 0.368 nan 8.190 nan 0.000 0.449 260 V N 0.135 120.105 119.914 0.093 0.000 2.332 260 V HA -0.274 3.844 4.120 -0.002 0.000 0.248 260 V C 2.596 178.777 176.094 0.144 0.000 1.055 260 V CA 2.307 64.695 62.300 0.147 0.000 1.038 260 V CB -0.614 31.313 31.823 0.174 0.000 0.651 260 V HN 0.617 nan 8.190 nan 0.000 0.450 261 E N 0.427 120.686 120.200 0.097 0.000 2.110 261 E HA -0.199 4.150 4.350 -0.002 0.000 0.193 261 E C 2.311 178.954 176.600 0.071 0.000 0.988 261 E CA 1.252 57.697 56.400 0.075 0.000 0.804 261 E CB -0.182 29.551 29.700 0.055 0.000 0.745 261 E HN 0.367 nan 8.360 nan 0.000 0.458 262 R N 0.089 120.631 120.500 0.069 0.000 2.075 262 R HA -0.043 4.295 4.340 -0.002 0.000 0.232 262 R C 2.533 178.875 176.300 0.070 0.000 1.126 262 R CA 1.083 57.219 56.100 0.061 0.000 0.963 262 R CB -0.945 29.382 30.300 0.045 0.000 0.858 262 R HN 0.332 nan 8.270 nan 0.000 0.435 263 L N 0.950 122.227 121.223 0.090 0.000 2.056 263 L HA -0.158 4.180 4.340 -0.002 0.000 0.207 263 L C 1.993 178.948 176.870 0.142 0.000 1.078 263 L CA 1.132 56.044 54.840 0.119 0.000 0.749 263 L CB -0.608 41.545 42.059 0.156 0.000 0.901 263 L HN 0.133 nan 8.230 nan 0.000 0.433 264 N N 0.476 119.261 118.700 0.141 0.000 2.104 264 N HA -0.212 4.527 4.740 -0.002 0.000 0.190 264 N C 1.774 177.277 175.510 -0.012 0.000 1.024 264 N CA 1.273 54.354 53.050 0.052 0.000 0.853 264 N CB -0.186 38.315 38.487 0.023 0.000 1.008 264 N HN 0.294 nan 8.380 nan 0.000 0.424 265 K N 0.738 121.140 120.400 0.003 0.000 2.057 265 K HA 0.003 4.322 4.320 -0.002 0.000 0.207 265 K C 2.043 178.645 176.600 0.004 0.000 1.049 265 K CA 0.802 57.066 56.287 -0.037 0.000 0.931 265 K CB -0.108 32.438 32.500 0.077 0.000 0.714 265 K HN 0.075 nan 8.250 nan 0.000 0.440 266 I N 1.158 121.771 120.570 0.072 0.000 2.179 266 I HA -0.339 3.830 4.170 -0.002 0.000 0.242 266 I C 2.470 178.613 176.117 0.043 0.000 1.088 266 I CA 1.448 62.799 61.300 0.085 0.000 1.357 266 I CB -0.229 37.803 38.000 0.054 0.000 1.051 266 I HN 0.320 nan 8.210 nan 0.000 0.409 267 Q N 0.395 120.206 119.800 0.018 0.000 2.050 267 Q HA -0.205 4.134 4.340 -0.002 0.000 0.202 267 Q C 2.398 178.372 176.000 -0.044 0.000 0.980 267 Q CA 1.464 57.266 55.803 -0.001 0.000 0.840 267 Q CB -0.231 28.508 28.738 0.001 0.000 0.898 267 Q HN 0.518 nan 8.270 nan 0.000 0.424 268 L N -0.005 121.148 121.223 -0.116 0.000 2.017 268 L HA -0.227 4.112 4.340 -0.002 0.000 0.208 268 L C 2.505 179.276 176.870 -0.164 0.000 1.073 268 L CA 1.123 55.854 54.840 -0.182 0.000 0.745 268 L CB -0.674 41.208 42.059 -0.295 0.000 0.894 268 L HN 0.369 nan 8.230 nan 0.000 0.432 269 H N -0.906 118.160 119.070 -0.006 0.000 2.357 269 H HA -0.051 4.503 4.556 -0.002 0.000 0.301 269 H C 2.562 177.884 175.328 -0.009 0.000 1.082 269 H CA 1.495 57.538 56.048 -0.008 0.000 1.342 269 H CB -0.171 29.587 29.762 -0.008 0.000 1.389 269 H HN 0.247 nan 8.280 nan 0.000 0.511 270 S N -0.777 114.984 115.700 0.101 0.000 2.447 270 S HA 0.031 4.500 4.470 -0.002 0.000 0.233 270 S C 1.621 176.235 174.600 0.023 0.000 1.006 270 S CA 0.809 59.039 58.200 0.050 0.000 0.957 270 S CB -0.120 63.100 63.200 0.032 0.000 0.773 270 S HN 0.788 nan 8.310 nan 0.000 0.507 271 G N 1.016 109.821 108.800 0.009 0.000 2.147 271 G HA2 -0.211 3.747 3.960 -0.002 0.000 0.244 271 G HA3 -0.211 3.747 3.960 -0.002 0.000 0.244 271 G C -0.001 174.891 174.900 -0.013 0.000 1.005 271 G CA 0.401 45.497 45.100 -0.007 0.000 0.713 271 G HN 0.754 nan 8.290 nan 0.000 0.515 272 S N -1.175 114.519 115.700 -0.011 0.000 2.537 272 S HA 0.614 5.082 4.470 -0.002 0.000 0.271 272 S C -0.320 174.280 174.600 -0.001 0.000 1.148 272 S CA -0.616 57.577 58.200 -0.010 0.000 0.868 272 S CB 1.101 64.296 63.200 -0.008 0.000 1.115 272 S HN 0.429 nan 8.310 nan 0.000 0.461 273 K N 2.533 122.935 120.400 0.003 0.000 2.154 273 K HA 0.459 4.777 4.320 -0.002 0.000 0.264 273 K C -0.204 176.432 176.600 0.061 0.000 1.008 273 K CA -0.519 55.785 56.287 0.029 0.000 0.937 273 K CB 0.629 33.141 32.500 0.020 0.000 1.002 273 K HN 0.535 nan 8.250 nan 0.000 0.469 274 L N 1.286 122.573 121.223 0.107 0.000 2.476 274 L HA 0.026 4.364 4.340 -0.002 0.000 0.255 274 L C 1.683 178.618 176.870 0.107 0.000 1.218 274 L CA 0.022 54.912 54.840 0.084 0.000 0.819 274 L CB 0.507 42.614 42.059 0.080 0.000 1.119 274 L HN 0.835 nan 8.230 nan 0.000 0.485 275 A N 1.322 124.174 122.820 0.054 0.000 1.908 275 A HA -0.072 4.246 4.320 -0.002 0.000 0.218 275 A C 0.228 177.933 177.584 0.201 0.000 1.181 275 A CA 1.922 54.043 52.037 0.140 0.000 0.627 275 A CB -0.379 18.760 19.000 0.233 0.000 0.818 275 A HN 0.767 nan 8.150 nan 0.000 0.445 276 Y N -5.522 114.859 120.300 0.136 0.000 2.889 276 Y HA 0.555 5.103 4.550 -0.003 0.000 0.379 276 Y C -1.546 174.314 175.900 -0.067 0.000 1.179 276 Y CA -2.158 55.994 58.100 0.087 0.000 1.178 276 Y CB 0.133 38.582 38.460 -0.019 0.000 1.460 276 Y HN 0.238 nan 8.280 nan 0.000 0.472 277 L N 2.758 124.012 121.223 0.050 0.000 2.313 277 L HA 0.660 4.998 4.340 -0.002 0.000 0.283 277 L C -1.485 175.316 176.870 -0.114 0.000 1.013 277 L CA -0.500 54.192 54.840 -0.247 0.000 0.816 277 L CB 1.144 42.727 42.059 -0.793 0.000 1.236 277 L HN 0.862 nan 8.230 nan 0.000 0.419 278 H N 4.371 123.349 119.070 -0.154 0.000 2.539 278 H HA 0.702 5.257 4.556 -0.001 0.000 0.332 278 H C -1.588 173.544 175.328 -0.326 0.000 1.031 278 H CA -0.725 55.151 56.048 -0.286 0.000 1.206 278 H CB 1.525 31.245 29.762 -0.071 0.000 1.446 278 H HN 0.434 nan 8.280 nan 0.000 0.496 279 V N 5.214 124.986 119.914 -0.237 0.000 2.531 279 V HA 0.282 4.401 4.120 -0.002 0.000 0.301 279 V C 0.123 176.148 176.094 -0.114 0.000 1.034 279 V CA -0.815 61.374 62.300 -0.185 0.000 0.865 279 V CB 1.908 33.689 31.823 -0.070 0.000 0.995 279 V HN 0.837 nan 8.190 nan 0.000 0.424 280 T N 5.498 120.001 114.554 -0.085 0.000 2.806 280 T HA 0.472 4.820 4.350 -0.002 0.000 0.290 280 T C -0.165 174.577 174.700 0.069 0.000 0.966 280 T CA -0.370 61.736 62.100 0.010 0.000 1.060 280 T CB 0.986 69.947 68.868 0.154 0.000 0.927 280 T HN 0.862 nan 8.240 nan 0.000 0.485 281 Q N 2.939 122.789 119.800 0.083 0.000 2.301 281 Q HA 0.688 5.027 4.340 -0.002 0.000 0.267 281 Q C -2.966 173.055 176.000 0.035 0.000 1.035 281 Q CA -2.331 53.520 55.803 0.080 0.000 0.856 281 Q CB 1.201 30.003 28.738 0.108 0.000 1.337 281 Q HN 0.230 nan 8.270 nan 0.000 0.450 282 P HA 0.336 nan 4.420 nan 0.000 0.278 282 P C -1.204 176.081 177.300 -0.026 0.000 1.258 282 P CA -0.728 62.382 63.100 0.017 0.000 0.811 282 P CB 0.730 32.461 31.700 0.051 0.000 1.063 283 R N 1.348 121.816 120.500 -0.053 0.000 2.483 283 R HA 0.277 4.616 4.340 -0.002 0.000 0.303 283 R C -0.490 175.740 176.300 -0.117 0.000 0.987 283 R CA -0.741 55.264 56.100 -0.158 0.000 0.881 283 R CB 0.603 30.787 30.300 -0.193 0.000 1.177 283 R HN 0.597 nan 8.270 nan 0.000 0.451 284 Y N 0.171 120.454 120.300 -0.028 0.000 2.296 284 Y HA 0.478 5.027 4.550 -0.002 0.000 0.343 284 Y C -0.076 175.794 175.900 -0.050 0.000 1.292 284 Y CA -0.869 57.212 58.100 -0.031 0.000 1.490 284 Y CB 0.468 38.912 38.460 -0.028 0.000 1.359 284 Y HN 0.122 nan 8.280 nan 0.000 0.599 285 V N 2.488 122.563 119.914 0.268 0.000 2.448 285 V HA 0.748 4.866 4.120 -0.002 0.000 0.295 285 V C 0.313 176.449 176.094 0.071 0.000 1.025 285 V CA -0.211 62.151 62.300 0.104 0.000 0.859 285 V CB 0.289 32.098 31.823 -0.022 0.000 0.988 285 V HN 1.238 nan 8.190 nan 0.000 0.431 286 A N 4.010 126.860 122.820 0.051 0.000 3.804 286 A HA 0.865 5.183 4.320 -0.002 0.000 0.174 286 A C -1.066 176.320 177.584 -0.330 0.000 1.510 286 A CA -0.267 51.726 52.037 -0.074 0.000 1.542 286 A CB 0.682 19.771 19.000 0.149 0.000 1.611 286 A HN 0.652 nan 8.150 nan 0.000 0.626 287 Y N -1.827 118.515 120.300 0.071 0.000 2.457 287 Y HA 0.491 5.039 4.550 -0.002 0.000 0.343 287 Y C 0.990 176.914 175.900 0.040 0.000 0.994 287 Y CA -0.042 58.086 58.100 0.046 0.000 1.031 287 Y CB 2.119 40.597 38.460 0.031 0.000 1.246 287 Y HN 1.103 nan 8.280 nan 0.000 0.449 288 G N 1.680 110.608 108.800 0.212 0.000 2.451 288 G HA2 0.016 3.975 3.960 -0.002 0.000 0.296 288 G HA3 0.016 3.975 3.960 -0.002 0.000 0.296 288 G C -0.321 174.635 174.900 0.093 0.000 0.922 288 G CA 1.158 46.332 45.100 0.123 0.000 1.074 288 G HN 0.953 nan 8.290 nan 0.000 0.509 299 E N -1.453 118.774 120.200 0.045 0.000 6.238 299 E HA -0.141 4.207 4.350 -0.002 0.000 0.548 299 E C 0.372 177.006 176.600 0.056 0.000 0.852 299 E CA 0.906 57.339 56.400 0.054 0.000 2.951 299 E CB -1.274 28.486 29.700 0.100 0.000 0.799 299 E HN 0.342 nan 8.360 nan 0.000 0.262 300 E N 1.599 121.828 120.200 0.048 0.000 2.068 300 E HA -0.389 3.960 4.350 -0.002 0.000 0.207 300 E C 1.972 178.612 176.600 0.066 0.000 1.032 300 E CA 3.316 59.746 56.400 0.049 0.000 0.839 300 E CB -0.300 29.425 29.700 0.041 0.000 0.758 300 E HN 0.691 nan 8.360 nan 0.000 0.457 301 E N 0.463 120.719 120.200 0.092 0.000 2.085 301 E HA -0.159 4.189 4.350 -0.002 0.000 0.194 301 E C 1.963 178.612 176.600 0.081 0.000 0.994 301 E CA 1.773 58.229 56.400 0.093 0.000 0.801 301 E CB -0.941 28.828 29.700 0.115 0.000 0.743 301 E HN 0.557 nan 8.360 nan 0.000 0.453 302 A N 0.780 123.646 122.820 0.076 0.000 1.898 302 A HA -0.130 4.188 4.320 -0.002 0.000 0.216 302 A C 2.394 180.013 177.584 0.057 0.000 1.181 302 A CA 1.584 53.661 52.037 0.068 0.000 0.620 302 A CB -0.274 18.762 19.000 0.060 0.000 0.819 302 A HN 0.445 nan 8.150 nan 0.000 0.442 303 R N -0.798 119.731 120.500 0.048 0.000 2.120 303 R HA -0.025 4.314 4.340 -0.002 0.000 0.234 303 R C 2.127 178.447 176.300 0.032 0.000 1.123 303 R CA 1.251 57.371 56.100 0.032 0.000 0.975 303 R CB -0.539 29.778 30.300 0.029 0.000 0.866 303 R HN 0.572 nan 8.270 nan 0.000 0.446 304 L N 0.326 121.579 121.223 0.049 0.000 2.093 304 L HA -0.153 4.186 4.340 -0.002 0.000 0.208 304 L C 2.268 179.177 176.870 0.065 0.000 1.085 304 L CA 1.084 55.957 54.840 0.056 0.000 0.755 304 L CB -0.018 42.082 42.059 0.069 0.000 0.904 304 L HN 0.189 nan 8.230 nan 0.000 0.435 305 M N -0.796 118.854 119.600 0.084 0.000 2.099 305 M HA -0.187 4.292 4.480 -0.002 0.000 0.262 305 M C 2.420 178.700 176.300 -0.034 0.000 1.067 305 M CA 1.457 56.829 55.300 0.120 0.000 1.124 305 M CB -1.138 31.578 32.600 0.193 0.000 1.353 305 M HN 0.183 nan 8.290 nan 0.000 0.410 306 R N 0.253 120.728 120.500 -0.041 0.000 2.105 306 R HA -0.090 4.249 4.340 -0.002 0.000 0.239 306 R C 1.969 178.187 176.300 -0.135 0.000 1.135 306 R CA 2.107 58.139 56.100 -0.113 0.000 0.967 306 R CB -0.936 29.337 30.300 -0.045 0.000 0.861 306 R HN 0.304 nan 8.270 nan 0.000 0.442 307 T N 0.824 115.338 114.554 -0.066 0.000 2.777 307 T HA -0.043 4.306 4.350 -0.002 0.000 0.266 307 T C 1.653 176.321 174.700 -0.054 0.000 1.040 307 T CA 1.510 63.584 62.100 -0.044 0.000 1.141 307 T CB -0.135 68.731 68.868 -0.003 0.000 0.868 307 T HN 0.160 nan 8.240 nan 0.000 0.444 308 L N 0.586 121.783 121.223 -0.044 0.000 2.083 308 L HA -0.041 4.298 4.340 -0.002 0.000 0.209 308 L C 2.950 179.746 176.870 -0.123 0.000 1.083 308 L CA 1.038 55.885 54.840 0.012 0.000 0.752 308 L CB -0.544 41.609 42.059 0.157 0.000 0.899 308 L HN 0.093 nan 8.230 nan 0.000 0.433 309 R N 0.863 121.025 120.500 -0.563 0.000 2.066 309 R HA -0.139 4.200 4.340 -0.002 0.000 0.232 309 R C 1.892 178.032 176.300 -0.267 0.000 1.131 309 R CA 1.594 57.177 56.100 -0.861 0.000 0.955 309 R CB -0.447 29.109 30.300 -1.240 0.000 0.851 309 R HN 0.399 nan 8.270 nan 0.000 0.432 310 N N 0.733 119.319 118.700 -0.190 0.000 2.223 310 N HA -0.115 4.624 4.740 -0.002 0.000 0.185 310 N C 1.513 176.999 175.510 -0.041 0.000 1.016 310 N CA 1.421 54.417 53.050 -0.091 0.000 0.863 310 N CB -0.212 38.233 38.487 -0.070 0.000 0.983 310 N HN 0.308 nan 8.380 nan 0.000 0.429 311 A N -0.346 122.468 122.820 -0.009 0.000 2.016 311 A HA -0.060 4.259 4.320 -0.002 0.000 0.217 311 A C 0.796 178.427 177.584 0.078 0.000 1.162 311 A CA 0.138 52.194 52.037 0.032 0.000 0.662 311 A CB -0.453 18.578 19.000 0.052 0.000 0.812 311 A HN 0.377 nan 8.150 nan 0.000 0.450 312 Y N 1.464 121.767 120.300 0.004 0.000 2.365 312 Y HA 0.328 4.876 4.550 -0.003 0.000 0.340 312 Y C 0.089 176.018 175.900 0.049 0.000 1.016 312 Y CA -0.472 57.660 58.100 0.054 0.000 1.196 312 Y CB 0.471 39.017 38.460 0.142 0.000 1.167 312 Y HN 0.284 nan 8.280 nan 0.000 0.509 313 Q N 6.010 125.354 119.800 -0.761 0.000 2.664 313 Q HA 0.433 4.771 4.340 -0.002 0.000 0.223 313 Q C 0.006 175.477 176.000 -0.882 0.000 1.298 313 Q CA 0.099 55.537 55.803 -0.608 0.000 0.965 313 Q CB 0.293 28.833 28.738 -0.330 0.000 1.510 313 Q HN 0.989 nan 8.270 nan 0.000 0.567 314 G N 0.236 108.631 108.800 -0.675 0.000 2.345 314 G HA2 -0.022 3.937 3.960 -0.002 0.000 0.285 314 G HA3 -0.022 3.937 3.960 -0.002 0.000 0.285 314 G C -0.939 174.129 174.900 0.279 0.000 1.297 314 G CA -1.036 43.938 45.100 -0.210 0.000 0.875 314 G HN 0.182 nan 8.290 nan 0.000 0.506 315 T N 0.693 115.516 114.554 0.448 0.000 2.916 315 T HA 0.439 4.787 4.350 -0.002 0.000 0.303 315 T C -0.882 174.107 174.700 0.483 0.000 1.025 315 T CA 0.742 63.103 62.100 0.436 0.000 1.142 315 T CB 0.433 69.545 68.868 0.407 0.000 0.947 315 T HN 0.536 nan 8.240 nan 0.000 0.544 316 F N 3.967 123.991 119.950 0.123 0.000 2.493 316 F HA 0.597 5.123 4.527 -0.003 0.000 0.329 316 F C -0.780 174.944 175.800 -0.127 0.000 1.126 316 F CA -1.303 56.724 58.000 0.044 0.000 0.937 316 F CB 0.844 39.887 39.000 0.072 0.000 1.146 316 F HN 0.400 nan 8.300 nan 0.000 0.442 317 I N 6.547 126.738 120.570 -0.632 0.000 2.362 317 I HA 0.294 4.462 4.170 -0.002 0.000 0.289 317 I C -0.534 175.199 176.117 -0.639 0.000 0.994 317 I CA -0.832 60.081 61.300 -0.645 0.000 1.158 317 I CB 1.028 38.441 38.000 -0.977 0.000 1.315 317 I HN 0.648 nan 8.210 nan 0.000 0.451 318 C N 3.034 122.069 119.300 -0.441 0.000 2.370 318 C HA 0.881 5.340 4.460 -0.002 0.000 0.354 318 C C 0.262 175.031 174.990 -0.369 0.000 1.218 318 C CA -0.463 58.373 59.018 -0.302 0.000 2.154 318 C CB 1.072 28.716 27.740 -0.160 0.000 2.391 318 C HN 0.821 nan 8.230 nan 0.000 0.540 319 S N 0.358 116.004 115.700 -0.089 0.000 2.570 319 S HA 0.857 5.325 4.470 -0.002 0.000 0.270 319 S C -0.543 174.178 174.600 0.202 0.000 1.149 319 S CA 0.602 58.797 58.200 -0.008 0.000 0.837 319 S CB 1.443 64.641 63.200 -0.003 0.000 1.124 319 S HN 2.863 nan 8.310 nan 0.000 0.465 320 G N 0.907 109.812 108.800 0.175 0.000 2.992 320 G HA2 0.440 4.399 3.960 -0.002 0.000 0.677 320 G HA3 0.440 4.399 3.960 -0.002 0.000 0.677 320 G C 0.878 175.756 174.900 -0.037 0.000 1.191 320 G CA 0.323 45.459 45.100 0.060 0.000 1.178 320 G HN 2.106 nan 8.290 nan 0.000 0.506 321 G N 0.138 108.903 108.800 -0.058 0.000 2.225 321 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.267 321 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.267 321 G C 0.529 175.309 174.900 -0.199 0.000 1.024 321 G CA 1.044 46.072 45.100 -0.120 0.000 0.784 321 G HN 1.556 nan 8.290 nan 0.000 0.507 322 Y N 0.901 121.114 120.300 -0.144 0.000 2.336 322 Y HA 0.502 5.051 4.550 -0.001 0.000 0.331 322 Y C 1.481 177.414 175.900 0.055 0.000 1.211 322 Y CA 0.672 58.680 58.100 -0.153 0.000 1.346 322 Y CB 1.173 39.372 38.460 -0.436 0.000 1.271 322 Y HN 0.371 nan 8.280 nan 0.000 0.538 323 T N -1.396 113.319 114.554 0.268 0.000 2.773 323 T HA 0.361 4.710 4.350 -0.002 0.000 0.278 323 T C 0.989 175.894 174.700 0.343 0.000 1.011 323 T CA -1.017 61.259 62.100 0.292 0.000 1.014 323 T CB 1.588 70.526 68.868 0.118 0.000 1.293 323 T HN 0.660 nan 8.240 nan 0.000 0.554 324 R N 0.354 120.956 120.500 0.171 0.000 2.073 324 R HA -0.127 4.211 4.340 -0.002 0.000 0.234 324 R C 1.870 178.253 176.300 0.137 0.000 1.134 324 R CA 1.987 58.156 56.100 0.114 0.000 0.952 324 R CB -0.466 29.850 30.300 0.027 0.000 0.850 324 R HN 0.722 nan 8.270 nan 0.000 0.433 325 E N 0.887 121.149 120.200 0.103 0.000 2.023 325 E HA -0.182 4.166 4.350 -0.002 0.000 0.196 325 E C 2.014 178.679 176.600 0.108 0.000 1.003 325 E CA 1.575 58.026 56.400 0.085 0.000 0.809 325 E CB -0.403 29.329 29.700 0.053 0.000 0.755 325 E HN 0.335 nan 8.360 nan 0.000 0.449 326 L N 0.167 121.459 121.223 0.115 0.000 2.079 326 L HA -0.121 4.217 4.340 -0.002 0.000 0.210 326 L C 2.388 179.428 176.870 0.284 0.000 1.081 326 L CA 1.309 56.228 54.840 0.132 0.000 0.752 326 L CB -0.900 41.148 42.059 -0.019 0.000 0.896 326 L HN 0.277 nan 8.230 nan 0.000 0.433 327 G N 0.500 109.496 108.800 0.328 0.000 2.433 327 G HA2 -0.216 3.742 3.960 -0.002 0.000 0.216 327 G HA3 -0.216 3.742 3.960 -0.002 0.000 0.216 327 G C 1.585 176.570 174.900 0.141 0.000 1.186 327 G CA 0.693 45.943 45.100 0.251 0.000 0.779 327 G HN 0.269 nan 8.290 nan 0.000 0.543 328 I N 0.508 121.159 120.570 0.136 0.000 2.208 328 I HA -0.194 3.975 4.170 -0.002 0.000 0.245 328 I C 2.681 178.847 176.117 0.083 0.000 1.097 328 I CA 1.610 62.969 61.300 0.098 0.000 1.363 328 I CB -0.258 37.799 38.000 0.096 0.000 1.051 328 I HN 0.315 nan 8.210 nan 0.000 0.413 329 E N 1.173 121.430 120.200 0.094 0.000 2.058 329 E HA -0.264 4.085 4.350 -0.002 0.000 0.194 329 E C 2.284 178.934 176.600 0.084 0.000 0.997 329 E CA 1.412 57.861 56.400 0.082 0.000 0.801 329 E CB -0.037 29.712 29.700 0.081 0.000 0.746 329 E HN 0.491 nan 8.360 nan 0.000 0.450 330 A N 0.452 123.341 122.820 0.115 0.000 1.883 330 A HA -0.166 4.152 4.320 -0.002 0.000 0.217 330 A C 2.409 180.017 177.584 0.039 0.000 1.186 330 A CA 1.695 53.792 52.037 0.100 0.000 0.624 330 A CB -0.735 18.334 19.000 0.115 0.000 0.822 330 A HN 0.238 nan 8.150 nan 0.000 0.444 331 V N -0.336 119.589 119.914 0.018 0.000 2.453 331 V HA -0.173 3.946 4.120 -0.002 0.000 0.247 331 V C 3.009 179.113 176.094 0.017 0.000 1.048 331 V CA 1.745 64.041 62.300 -0.006 0.000 1.049 331 V CB -1.116 30.695 31.823 -0.020 0.000 0.672 331 V HN 0.617 nan 8.190 nan 0.000 0.457 332 A N -0.556 122.284 122.820 0.034 0.000 1.930 332 A HA -0.238 4.081 4.320 -0.002 0.000 0.217 332 A C 2.099 179.702 177.584 0.031 0.000 1.175 332 A CA 1.601 53.660 52.037 0.037 0.000 0.627 332 A CB -0.348 18.678 19.000 0.044 0.000 0.815 332 A HN 0.646 nan 8.150 nan 0.000 0.443 333 Q N -1.787 118.032 119.800 0.032 0.000 2.425 333 Q HA 0.275 4.614 4.340 -0.002 0.000 0.204 333 Q C 1.065 177.075 176.000 0.017 0.000 0.933 333 Q CA 0.354 56.172 55.803 0.026 0.000 0.939 333 Q CB 0.235 28.992 28.738 0.032 0.000 1.044 333 Q HN 0.860 nan 8.270 nan 0.000 0.513 334 G N 1.392 110.200 108.800 0.014 0.000 2.143 334 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.249 334 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.249 334 G C 0.277 175.170 174.900 -0.012 0.000 0.981 334 G CA 0.383 45.485 45.100 0.003 0.000 0.665 334 G HN 0.315 nan 8.290 nan 0.000 0.528 335 D N 0.317 120.718 120.400 0.002 0.000 2.317 335 D HA 0.407 5.046 4.640 -0.002 0.000 0.211 335 D C 1.352 177.664 176.300 0.020 0.000 0.966 335 D CA 1.620 55.617 54.000 -0.006 0.000 0.876 335 D CB 0.299 41.127 40.800 0.046 0.000 0.927 335 D HN 1.203 nan 8.370 nan 0.000 0.519 336 A N -0.177 122.668 122.820 0.041 0.000 2.608 336 A HA 0.340 4.659 4.320 -0.002 0.000 0.292 336 A C -0.347 177.208 177.584 -0.048 0.000 1.066 336 A CA -0.654 51.446 52.037 0.105 0.000 0.676 336 A CB 1.080 20.133 19.000 0.088 0.000 1.277 336 A HN -0.243 nan 8.150 nan 0.000 0.413 337 D N -0.198 120.123 120.400 -0.131 0.000 2.262 337 D HA 0.225 4.863 4.640 -0.002 0.000 0.212 337 D C 0.182 176.159 176.300 -0.539 0.000 0.964 337 D CA 1.222 54.947 54.000 -0.459 0.000 0.875 337 D CB 0.344 40.710 40.800 -0.723 0.000 0.996 337 D HN 0.427 nan 8.370 nan 0.000 0.497 338 L N 0.416 121.394 121.223 -0.408 0.000 2.371 338 L HA 0.459 4.797 4.340 -0.002 0.000 0.262 338 L C -0.939 175.717 176.870 -0.355 0.000 1.006 338 L CA -0.924 53.699 54.840 -0.362 0.000 0.818 338 L CB 3.281 45.117 42.059 -0.372 0.000 1.354 338 L HN -0.366 nan 8.230 nan 0.000 0.415 339 V N 0.677 120.407 119.914 -0.308 0.000 2.407 339 V HA 0.381 4.499 4.120 -0.002 0.000 0.291 339 V C -0.077 175.805 176.094 -0.354 0.000 1.018 339 V CA -0.596 61.442 62.300 -0.436 0.000 0.842 339 V CB 1.699 33.287 31.823 -0.392 0.000 0.996 339 V HN 0.836 nan 8.190 nan 0.000 0.426 340 S N 4.776 120.217 115.700 -0.432 0.000 2.508 340 S HA 0.734 5.203 4.470 -0.002 0.000 0.284 340 S C -1.099 173.322 174.600 -0.299 0.000 1.192 340 S CA -0.493 57.567 58.200 -0.233 0.000 1.070 340 S CB 0.716 63.819 63.200 -0.163 0.000 1.004 340 S HN 0.484 nan 8.310 nan 0.000 0.493 341 Y N 1.415 121.743 120.300 0.046 0.000 2.364 341 Y HA 0.618 5.166 4.550 -0.003 0.000 0.340 341 Y C 1.173 177.136 175.900 0.105 0.000 0.975 341 Y CA -0.506 57.642 58.100 0.078 0.000 1.089 341 Y CB 2.230 40.714 38.460 0.041 0.000 1.192 341 Y HN 0.892 nan 8.280 nan 0.000 0.454 342 G N 2.048 110.915 108.800 0.112 0.000 2.651 342 G HA2 0.017 3.975 3.960 -0.002 0.000 0.226 342 G HA3 0.017 3.975 3.960 -0.002 0.000 0.226 342 G C 1.264 176.106 174.900 -0.098 0.000 1.542 342 G CA -0.198 44.895 45.100 -0.012 0.000 0.868 342 G HN 0.589 nan 8.290 nan 0.000 0.588 343 R N 0.076 120.426 120.500 -0.250 0.000 2.103 343 R HA 0.019 4.357 4.340 -0.002 0.000 0.242 343 R C 2.599 178.677 176.300 -0.370 0.000 1.142 343 R CA 1.102 56.877 56.100 -0.543 0.000 0.960 343 R CB -0.526 29.208 30.300 -0.943 0.000 0.858 343 R HN 0.281 nan 8.270 nan 0.000 0.439 344 L N -0.886 120.276 121.223 -0.102 0.000 2.201 344 L HA -0.120 4.219 4.340 -0.002 0.000 0.212 344 L C 1.874 178.687 176.870 -0.095 0.000 1.105 344 L CA 0.630 55.466 54.840 -0.007 0.000 0.775 344 L CB -0.220 41.838 42.059 -0.003 0.000 0.913 344 L HN 0.103 nan 8.230 nan 0.000 0.440 345 F N -0.011 119.844 119.950 -0.159 0.000 2.558 345 F HA -0.022 4.503 4.527 -0.003 0.000 0.298 345 F C 2.116 177.754 175.800 -0.269 0.000 1.119 345 F CA 0.605 58.481 58.000 -0.206 0.000 1.451 345 F CB -0.139 38.768 39.000 -0.155 0.000 1.091 345 F HN -0.057 nan 8.300 nan 0.000 0.563 346 I N -0.823 119.696 120.570 -0.084 0.000 2.193 346 I HA -0.260 3.909 4.170 -0.002 0.000 0.240 346 I C 2.260 178.084 176.117 -0.488 0.000 1.084 346 I CA 1.675 62.869 61.300 -0.176 0.000 1.365 346 I CB -0.449 37.396 38.000 -0.258 0.000 1.064 346 I HN 0.064 nan 8.210 nan 0.000 0.410 347 S N -0.583 114.718 115.700 -0.665 0.000 2.558 347 S HA 0.087 4.555 4.470 -0.002 0.000 0.217 347 S C 0.385 174.638 174.600 -0.578 0.000 0.975 347 S CA -0.148 57.273 58.200 -1.298 0.000 0.912 347 S CB -0.419 62.398 63.200 -0.639 0.000 0.776 347 S HN 0.358 nan 8.310 nan 0.000 0.526 348 N N 2.472 120.966 118.700 -0.343 0.000 2.682 348 N HA 0.339 5.077 4.740 -0.002 0.000 0.252 348 N C -2.306 173.038 175.510 -0.277 0.000 1.081 348 N CA -1.701 51.181 53.050 -0.280 0.000 0.844 348 N CB 2.053 40.377 38.487 -0.272 0.000 1.167 348 N HN 0.055 nan 8.380 nan 0.000 0.523 349 P HA -0.156 nan 4.420 nan 0.000 0.216 349 P C -0.193 176.934 177.300 -0.288 0.000 1.150 349 P CA 1.434 64.286 63.100 -0.414 0.000 0.837 349 P CB 0.158 31.342 31.700 -0.860 0.000 0.786 350 D N -0.461 119.712 120.400 -0.379 0.000 3.071 350 D HA 0.041 4.680 4.640 -0.002 0.000 0.259 350 D C 1.377 177.548 176.300 -0.215 0.000 1.331 350 D CA -0.643 53.270 54.000 -0.145 0.000 0.861 350 D CB -0.626 40.187 40.800 0.022 0.000 1.059 350 D HN -0.003 nan 8.370 nan 0.000 0.486 351 L N 0.212 121.204 121.223 -0.385 0.000 2.079 351 L HA -0.176 4.163 4.340 -0.002 0.000 0.210 351 L C 1.809 178.388 176.870 -0.485 0.000 1.081 351 L CA 1.451 55.937 54.840 -0.590 0.000 0.752 351 L CB -0.224 41.112 42.059 -1.204 0.000 0.896 351 L HN 0.067 nan 8.230 nan 0.000 0.433 352 V N -0.927 118.754 119.914 -0.389 0.000 2.261 352 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 352 V C 2.606 178.657 176.094 -0.072 0.000 1.047 352 V CA 2.006 64.157 62.300 -0.247 0.000 1.015 352 V CB -0.644 31.026 31.823 -0.255 0.000 0.642 352 V HN 0.439 nan 8.190 nan 0.000 0.446 353 M N -0.315 119.236 119.600 -0.082 0.000 2.086 353 M HA -0.146 4.333 4.480 -0.002 0.000 0.261 353 M C 2.422 178.653 176.300 -0.114 0.000 1.067 353 M CA 1.842 57.095 55.300 -0.077 0.000 1.116 353 M CB -1.009 31.576 32.600 -0.024 0.000 1.348 353 M HN 0.302 nan 8.290 nan 0.000 0.407 354 R N -0.384 120.040 120.500 -0.126 0.000 2.091 354 R HA -0.114 4.224 4.340 -0.002 0.000 0.238 354 R C 2.174 178.394 176.300 -0.133 0.000 1.136 354 R CA 1.368 57.391 56.100 -0.129 0.000 0.959 354 R CB -0.489 29.720 30.300 -0.151 0.000 0.856 354 R HN 0.382 nan 8.270 nan 0.000 0.437 355 I N 0.912 121.395 120.570 -0.144 0.000 2.252 355 I HA -0.277 3.892 4.170 -0.002 0.000 0.245 355 I C 2.644 178.732 176.117 -0.049 0.000 1.102 355 I CA 1.221 62.468 61.300 -0.088 0.000 1.385 355 I CB -0.258 37.680 38.000 -0.103 0.000 1.064 355 I HN 0.166 nan 8.210 nan 0.000 0.414 356 K N 1.415 121.723 120.400 -0.154 0.000 2.063 356 K HA -0.146 4.173 4.320 -0.002 0.000 0.208 356 K C 1.876 178.270 176.600 -0.344 0.000 1.048 356 K CA 1.406 57.335 56.287 -0.596 0.000 0.928 356 K CB -0.010 31.850 32.500 -1.066 0.000 0.713 356 K HN 0.301 nan 8.250 nan 0.000 0.442 357 L N 0.613 121.705 121.223 -0.219 0.000 2.592 357 L HA 0.062 4.400 4.340 -0.002 0.000 0.227 357 L C 0.309 177.118 176.870 -0.101 0.000 1.127 357 L CA -0.228 54.523 54.840 -0.147 0.000 0.884 357 L CB -0.384 41.607 42.059 -0.114 0.000 1.065 357 L HN 0.328 nan 8.230 nan 0.000 0.457 358 N N 1.052 119.694 118.700 -0.095 0.000 2.714 358 N HA -0.189 4.550 4.740 -0.002 0.000 0.253 358 N C -0.212 175.264 175.510 -0.057 0.000 1.024 358 N CA 0.697 53.709 53.050 -0.063 0.000 0.726 358 N CB -0.535 37.924 38.487 -0.046 0.000 0.908 358 N HN 0.445 nan 8.380 nan 0.000 0.542 359 A N 0.274 123.055 122.820 -0.066 0.000 2.242 359 A HA 0.799 5.118 4.320 -0.002 0.000 0.304 359 A C -1.915 175.638 177.584 -0.052 0.000 1.100 359 A CA -1.027 50.977 52.037 -0.054 0.000 0.860 359 A CB 0.268 19.235 19.000 -0.054 0.000 1.168 359 A HN 0.319 nan 8.150 nan 0.000 0.503 360 P HA 0.379 nan 4.420 nan 0.000 0.271 360 P C -1.143 176.126 177.300 -0.051 0.000 1.233 360 P CA 0.063 63.141 63.100 -0.038 0.000 0.789 360 P CB 0.307 31.991 31.700 -0.026 0.000 0.951 361 L N 1.825 123.018 121.223 -0.050 0.000 2.362 361 L HA 0.382 4.721 4.340 -0.002 0.000 0.275 361 L C 0.209 177.051 176.870 -0.047 0.000 0.998 361 L CA -1.012 53.790 54.840 -0.063 0.000 0.820 361 L CB 1.461 43.482 42.059 -0.062 0.000 1.270 361 L HN 0.292 nan 8.230 nan 0.000 0.415 362 N N 2.424 121.096 118.700 -0.046 0.000 2.492 362 N HA 0.143 4.882 4.740 -0.002 0.000 0.260 362 N C -0.348 175.142 175.510 -0.033 0.000 1.215 362 N CA -0.040 53.002 53.050 -0.013 0.000 0.923 362 N CB 1.066 39.569 38.487 0.027 0.000 1.092 362 N HN 0.466 nan 8.380 nan 0.000 0.448 363 K N 1.381 121.755 120.400 -0.044 0.000 2.154 363 K HA 0.159 4.478 4.320 -0.002 0.000 0.264 363 K C -0.449 176.112 176.600 -0.064 0.000 1.008 363 K CA -0.376 55.803 56.287 -0.180 0.000 0.937 363 K CB 0.477 32.866 32.500 -0.184 0.000 1.002 363 K HN 0.478 nan 8.250 nan 0.000 0.469 364 Y N -0.463 119.888 120.300 0.085 0.000 2.334 364 Y HA 0.318 4.866 4.550 -0.002 0.000 0.328 364 Y C -0.145 175.880 175.900 0.209 0.000 1.130 364 Y CA -1.618 56.588 58.100 0.177 0.000 1.163 364 Y CB 0.480 39.070 38.460 0.216 0.000 1.207 364 Y HN 0.418 nan 8.280 nan 0.000 0.471 365 N N 2.814 121.780 118.700 0.444 0.000 2.462 365 N HA 0.150 4.889 4.740 -0.002 0.000 0.242 365 N C 0.785 176.229 175.510 -0.110 0.000 1.010 365 N CA -0.577 52.567 53.050 0.158 0.000 0.939 365 N CB 0.804 39.379 38.487 0.148 0.000 1.127 365 N HN 0.852 nan 8.380 nan 0.000 0.509 366 R N 3.185 123.389 120.500 -0.492 0.000 2.193 366 R HA -0.036 4.302 4.340 -0.002 0.000 0.229 366 R C 0.964 176.909 176.300 -0.592 0.000 1.110 366 R CA 1.272 56.608 56.100 -1.274 0.000 0.988 366 R CB 0.186 30.015 30.300 -0.786 0.000 0.871 366 R HN 0.534 nan 8.270 nan 0.000 0.458 367 K N -0.498 119.772 120.400 -0.215 0.000 2.152 367 K HA -0.092 4.227 4.320 -0.002 0.000 0.206 367 K C 1.234 177.848 176.600 0.023 0.000 1.048 367 K CA 1.796 58.054 56.287 -0.047 0.000 0.933 367 K CB 0.076 32.570 32.500 -0.010 0.000 0.721 367 K HN 0.326 nan 8.250 nan 0.000 0.447 368 T N -1.762 112.821 114.554 0.048 0.000 3.214 368 T HA 0.155 4.504 4.350 -0.002 0.000 0.264 368 T C 1.008 175.851 174.700 0.239 0.000 1.012 368 T CA -0.443 61.737 62.100 0.134 0.000 0.901 368 T CB -0.108 68.835 68.868 0.125 0.000 1.070 368 T HN -0.133 nan 8.240 nan 0.000 0.561 369 F N 1.747 121.633 119.950 -0.107 0.000 2.146 369 F HA 0.149 4.675 4.527 -0.002 0.000 0.298 369 F C 1.020 176.530 175.800 -0.484 0.000 1.096 369 F CA 0.056 57.811 58.000 -0.409 0.000 1.275 369 F CB -0.507 37.990 39.000 -0.839 0.000 1.008 369 F HN 0.347 nan 8.300 nan 0.000 0.480 370 Y N -0.792 119.708 120.300 0.333 0.000 2.696 370 Y HA 0.231 4.780 4.550 -0.002 0.000 0.260 370 Y C 0.901 176.897 175.900 0.160 0.000 1.165 370 Y CA -0.997 57.246 58.100 0.238 0.000 1.189 370 Y CB -1.095 37.563 38.460 0.331 0.000 1.180 370 Y HN -0.215 nan 8.280 nan 0.000 0.538 371 T N -2.339 112.336 114.554 0.201 0.000 2.828 371 T HA 0.136 4.484 4.350 -0.002 0.000 0.290 371 T C 0.811 175.532 174.700 0.035 0.000 1.019 371 T CA -0.553 61.619 62.100 0.120 0.000 1.031 371 T CB 1.235 70.151 68.868 0.080 0.000 1.001 371 T HN 0.029 nan 8.240 nan 0.000 0.531 372 Q N -0.218 119.584 119.800 0.004 0.000 2.403 372 Q HA 0.217 4.556 4.340 -0.002 0.000 0.203 372 Q C 0.089 176.008 176.000 -0.134 0.000 0.932 372 Q CA 0.117 55.866 55.803 -0.089 0.000 0.945 372 Q CB -0.285 28.380 28.738 -0.121 0.000 1.045 372 Q HN 0.809 nan 8.270 nan 0.000 0.511 373 D N 0.939 121.286 120.400 -0.089 0.000 2.455 373 D HA -0.024 4.615 4.640 -0.002 0.000 0.241 373 D C -1.337 174.901 176.300 -0.104 0.000 1.138 373 D CA -1.265 52.691 54.000 -0.073 0.000 0.877 373 D CB 1.060 41.845 40.800 -0.025 0.000 1.187 373 D HN -0.009 nan 8.370 nan 0.000 0.451 374 P HA -0.090 nan 4.420 nan 0.000 0.229 374 P C 0.618 177.999 177.300 0.136 0.000 1.160 374 P CA 0.586 63.676 63.100 -0.017 0.000 0.777 374 P CB 0.538 32.237 31.700 -0.002 0.000 0.814 375 V N -1.199 118.775 119.914 0.100 0.000 3.029 375 V HA 0.047 4.166 4.120 -0.002 0.000 0.230 375 V C 1.074 177.232 176.094 0.107 0.000 1.254 375 V CA 0.189 62.566 62.300 0.129 0.000 1.276 375 V CB -0.002 31.864 31.823 0.072 0.000 1.080 375 V HN -0.260 nan 8.190 nan 0.000 0.495 376 V N 2.767 122.710 119.914 0.049 0.000 2.475 376 V HA 0.370 4.489 4.120 -0.002 0.000 0.292 376 V C 1.505 177.617 176.094 0.030 0.000 1.003 376 V CA 1.473 63.780 62.300 0.011 0.000 1.120 376 V CB -0.386 31.436 31.823 -0.002 0.000 0.937 376 V HN 0.834 nan 8.190 nan 0.000 0.476 377 G N 3.760 112.527 108.800 -0.056 0.000 2.155 377 G HA2 -0.352 3.607 3.960 -0.002 0.000 0.257 377 G HA3 -0.352 3.607 3.960 -0.002 0.000 0.257 377 G C 0.279 175.338 174.900 0.265 0.000 0.983 377 G CA 0.912 45.999 45.100 -0.022 0.000 0.676 377 G HN 0.850 nan 8.290 nan 0.000 0.528 378 Y N 0.012 120.352 120.300 0.066 0.000 2.886 378 Y HA 0.260 4.809 4.550 -0.002 0.000 0.244 378 Y C 2.497 178.554 175.900 0.261 0.000 1.017 378 Y CA 2.109 60.296 58.100 0.144 0.000 1.389 378 Y CB 0.238 38.706 38.460 0.014 0.000 1.477 378 Y HN 0.473 nan 8.280 nan 0.000 0.466 379 T N -2.512 112.152 114.554 0.183 0.000 3.084 379 T HA 0.147 4.496 4.350 -0.002 0.000 0.270 379 T C 0.280 175.047 174.700 0.112 0.000 1.008 379 T CA 0.355 62.519 62.100 0.106 0.000 0.900 379 T CB -0.123 68.807 68.868 0.102 0.000 1.084 379 T HN 0.335 nan 8.240 nan 0.000 0.538 380 D N -0.075 120.358 120.400 0.054 0.000 2.342 380 D HA 0.055 4.694 4.640 -0.002 0.000 0.221 380 D C -0.372 175.912 176.300 -0.026 0.000 1.101 380 D CA -0.592 53.413 54.000 0.008 0.000 0.837 380 D CB -0.685 40.092 40.800 -0.038 0.000 0.938 380 D HN 0.390 nan 8.370 nan 0.000 0.508 381 Y N 2.333 122.654 120.300 0.034 0.000 2.402 381 Y HA 0.252 4.801 4.550 -0.003 0.000 0.333 381 Y C -1.625 174.256 175.900 -0.032 0.000 1.076 381 Y CA -2.095 56.005 58.100 0.000 0.000 1.299 381 Y CB 0.519 38.964 38.460 -0.026 0.000 1.197 381 Y HN -0.042 nan 8.280 nan 0.000 0.517 382 P HA 0.059 nan 4.420 nan 0.000 0.272 382 P C -0.784 176.562 177.300 0.078 0.000 1.223 382 P CA 0.013 63.204 63.100 0.151 0.000 0.784 382 P CB 0.814 32.591 31.700 0.128 0.000 0.923 383 F N 0.337 120.311 119.950 0.040 0.000 2.368 383 F HA 0.263 4.789 4.527 -0.003 0.000 0.315 383 F C 1.355 177.159 175.800 0.008 0.000 1.145 383 F CA -0.640 57.371 58.000 0.018 0.000 1.095 383 F CB 0.098 39.105 39.000 0.012 0.000 1.286 383 F HN 0.109 nan 8.300 nan 0.000 0.530 384 L N 1.599 122.933 121.223 0.186 0.000 2.485 384 L HA 0.257 4.595 4.340 -0.002 0.000 0.275 384 L C 0.522 177.448 176.870 0.093 0.000 1.207 384 L CA -0.003 54.892 54.840 0.093 0.000 0.855 384 L CB 0.530 42.620 42.059 0.051 0.000 1.114 384 L HN 0.791 nan 8.230 nan 0.000 0.485 385 Q N 0.000 119.834 119.800 0.057 0.000 2.315 385 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 385 Q CA 0.000 55.827 55.803 0.040 0.000 1.022 385 Q CB 0.000 28.759 28.738 0.034 0.000 1.108 385 Q HN 0.000 nan 8.270 nan 0.000 0.481