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 2v7z_1_A DATA FIRST_RESID 2 DATA SEQUENCE SKGPAVGIDL GTTYSCVGVF QHGKVEIIAN DQGNRTTPSY VAFTDTERLI DATA SEQUENCE GDAAKNQVAM NPTNTVFDAK RLIGRRFDDA VVQSDMKHWP FMVVNDAGRP DATA SEQUENCE KVQVEYKGET KSFYPEEVSS MVLTKMKEIA EAYLGKTVTN AVVTVPAYFN DATA SEQUENCE DSQRQAAKDA GTIAGLNVLR IINEPTAAAI AYGLDKKVRA ERNVLIFDLG DATA SEQUENCE GGTFDVSILT TEDGIFEVKS TAGDTHLGGE DFDNRMVNHF IAEFKRKHKK DATA SEQUENCE DISENKRAVR RLRTACERAK RTLSSSTQAS IEIDSLYEGI DFYTSITRAR DATA SEQUENCE FEELNADLFR GTLDPVEKAL RDAKLDKSQI HDIVLVGGST RIPKIQKLLQ DATA SEQUENCE DFFNGKELNK SINPDEAVAY GAAVQAAILS GD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.587 174.600 -0.021 0.000 1.055 2 S CA 0.000 58.190 58.200 -0.017 0.000 1.107 2 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 3 K N 0.509 120.895 120.400 -0.024 0.000 2.988 3 K HA 0.520 4.840 4.320 0.000 0.000 0.198 3 K C 0.590 177.170 176.600 -0.032 0.000 1.634 3 K CA 1.142 57.411 56.287 -0.029 0.000 1.307 3 K CB 0.036 32.517 32.500 -0.033 0.000 1.949 3 K HN 2.250 nan 8.250 nan 0.000 0.596 4 G N 3.878 112.659 108.800 -0.031 0.000 2.880 4 G HA2 -0.150 3.810 3.960 0.000 0.000 0.220 4 G HA3 -0.150 3.810 3.960 0.000 0.000 0.220 4 G C -2.232 172.645 174.900 -0.039 0.000 0.486 4 G CA -0.007 45.075 45.100 -0.031 0.000 0.914 4 G HN 0.222 nan 8.290 nan 0.000 0.427 5 P HA 0.396 nan 4.420 nan 0.000 0.262 5 P C 0.008 177.286 177.300 -0.037 0.000 1.199 5 P CA 0.842 63.914 63.100 -0.047 0.000 0.763 5 P CB 0.971 32.647 31.700 -0.040 0.000 0.790 6 A N 4.340 127.133 122.820 -0.045 0.000 2.285 6 A HA 0.540 4.860 4.320 0.000 0.000 0.310 6 A C 0.193 177.764 177.584 -0.022 0.000 1.266 6 A CA -0.636 51.383 52.037 -0.030 0.000 0.832 6 A CB 0.852 19.834 19.000 -0.031 0.000 1.163 6 A HN 0.411 nan 8.150 nan 0.000 0.499 7 V N 0.561 120.470 119.914 -0.007 0.000 2.837 7 V HA 0.937 5.057 4.120 0.000 0.000 0.310 7 V C 0.511 176.609 176.094 0.007 0.000 1.059 7 V CA -0.234 62.068 62.300 0.004 0.000 1.004 7 V CB 1.455 33.286 31.823 0.013 0.000 1.045 7 V HN 1.084 nan 8.190 nan 0.000 0.465 8 G N 2.389 111.197 108.800 0.012 0.000 2.422 8 G HA2 0.699 4.660 3.960 0.000 0.000 0.317 8 G HA3 0.699 4.660 3.960 0.000 0.000 0.317 8 G C -0.953 173.954 174.900 0.012 0.000 1.210 8 G CA -0.681 44.425 45.100 0.011 0.000 0.930 8 G HN 0.734 nan 8.290 nan 0.000 0.468 9 I N 1.373 121.946 120.570 0.006 0.000 2.412 9 I HA 0.233 4.404 4.170 0.000 0.000 0.296 9 I C -0.798 175.322 176.117 0.004 0.000 0.987 9 I CA -0.733 60.572 61.300 0.009 0.000 1.180 9 I CB 2.430 40.434 38.000 0.006 0.000 1.340 9 I HN 0.438 nan 8.210 nan 0.000 0.455 10 D N 6.443 126.852 120.400 0.016 0.000 2.485 10 D HA 0.261 4.901 4.640 0.000 0.000 0.221 10 D C -0.873 175.438 176.300 0.018 0.000 1.112 10 D CA -0.520 53.488 54.000 0.012 0.000 0.911 10 D CB 0.736 41.554 40.800 0.030 0.000 1.019 10 D HN 0.192 nan 8.370 nan 0.000 0.516 11 L N 3.970 125.191 121.223 -0.003 0.000 2.360 11 L HA 0.623 4.963 4.340 0.000 0.000 0.276 11 L C 0.535 177.407 176.870 0.004 0.000 1.121 11 L CA 0.167 55.009 54.840 0.003 0.000 0.845 11 L CB 0.760 42.813 42.059 -0.010 0.000 1.143 11 L HN 0.400 nan 8.230 nan 0.000 0.452 12 G N 2.970 111.795 108.800 0.041 0.000 2.557 12 G HA2 0.398 4.358 3.960 0.000 0.000 0.302 12 G HA3 0.398 4.358 3.960 0.000 0.000 0.302 12 G C 0.322 175.260 174.900 0.063 0.000 1.311 12 G CA 0.190 45.331 45.100 0.067 0.000 1.030 12 G HN 0.657 nan 8.290 nan 0.000 0.509 13 T N -0.730 113.883 114.554 0.098 0.000 2.939 13 T HA 0.011 4.361 4.350 0.000 0.000 0.254 13 T C 2.578 177.338 174.700 0.100 0.000 1.041 13 T CA 1.936 64.101 62.100 0.107 0.000 1.142 13 T CB -0.199 68.757 68.868 0.147 0.000 0.874 13 T HN 0.635 nan 8.240 nan 0.000 0.452 14 T N -1.178 113.470 114.554 0.156 0.000 3.156 14 T HA 0.269 4.619 4.350 0.000 0.000 0.236 14 T C 0.202 174.947 174.700 0.074 0.000 0.978 14 T CA -0.040 62.164 62.100 0.173 0.000 1.240 14 T CB -0.223 68.849 68.868 0.340 0.000 0.951 14 T HN 0.174 nan 8.240 nan 0.000 0.420 15 Y N 1.899 122.276 120.300 0.129 0.000 2.549 15 Y HA 0.650 5.200 4.550 0.000 0.000 0.339 15 Y C 0.140 176.083 175.900 0.072 0.000 1.053 15 Y CA -1.054 57.111 58.100 0.109 0.000 1.105 15 Y CB 2.131 40.651 38.460 0.101 0.000 1.258 15 Y HN 0.394 nan 8.280 nan 0.000 0.478 16 S N 0.537 116.351 115.700 0.190 0.000 2.536 16 S HA 0.690 5.160 4.470 0.000 0.000 0.287 16 S C -1.209 173.457 174.600 0.110 0.000 1.101 16 S CA -0.801 57.469 58.200 0.117 0.000 0.950 16 S CB 1.343 64.579 63.200 0.060 0.000 1.056 16 S HN 0.853 nan 8.310 nan 0.000 0.481 17 C N 2.734 122.084 119.300 0.083 0.000 2.634 17 C HA 0.885 5.345 4.460 0.000 0.000 0.313 17 C C -0.187 174.830 174.990 0.045 0.000 1.198 17 C CA -0.243 58.815 59.018 0.067 0.000 1.605 17 C CB 0.816 28.596 27.740 0.066 0.000 2.196 17 C HN 1.032 nan 8.230 nan 0.000 0.486 18 V N 4.873 124.807 119.914 0.034 0.000 2.815 18 V HA 1.010 5.130 4.120 0.000 0.000 0.314 18 V C 0.168 176.275 176.094 0.021 0.000 1.064 18 V CA 0.810 63.127 62.300 0.027 0.000 0.952 18 V CB 1.864 33.702 31.823 0.026 0.000 1.020 18 V HN 1.394 nan 8.190 nan 0.000 0.439 19 G N 3.055 111.867 108.800 0.021 0.000 2.698 19 G HA2 0.619 4.579 3.960 0.000 0.000 0.293 19 G HA3 0.619 4.579 3.960 0.000 0.000 0.293 19 G C -2.077 172.834 174.900 0.018 0.000 1.437 19 G CA -0.228 44.880 45.100 0.014 0.000 0.852 19 G HN 0.969 nan 8.290 nan 0.000 0.499 20 V N 0.302 120.234 119.914 0.030 0.000 3.102 20 V HA 0.873 4.993 4.120 0.000 0.000 0.312 20 V C -1.537 174.602 176.094 0.075 0.000 1.135 20 V CA -1.074 61.248 62.300 0.037 0.000 1.022 20 V CB 2.190 34.036 31.823 0.038 0.000 1.056 20 V HN 1.018 nan 8.190 nan 0.000 0.436 21 F N 3.244 123.129 119.950 -0.108 0.000 2.500 21 F HA 0.629 5.156 4.527 -0.000 0.000 0.349 21 F C -0.449 175.272 175.800 -0.131 0.000 1.127 21 F CA -0.395 57.519 58.000 -0.145 0.000 0.998 21 F CB 1.336 40.215 39.000 -0.201 0.000 1.237 21 F HN 0.453 nan 8.300 nan 0.000 0.439 22 Q N 5.412 125.072 119.800 -0.234 0.000 2.331 22 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 22 Q C -0.638 175.033 176.000 -0.548 0.000 0.957 22 Q CA -0.681 54.829 55.803 -0.488 0.000 0.923 22 Q CB 0.531 28.910 28.738 -0.599 0.000 1.212 22 Q HN 0.928 nan 8.270 nan 0.000 0.443 23 H N 1.144 120.112 119.070 -0.172 0.000 2.262 23 H HA -0.269 4.287 4.556 0.000 0.000 0.303 23 H C 0.902 176.335 175.328 0.174 0.000 0.860 23 H CA 0.421 56.465 56.048 -0.007 0.000 1.000 23 H CB -1.607 28.144 29.762 -0.018 0.000 1.584 23 H HN 0.994 nan 8.280 nan 0.000 0.304 24 G N 1.905 110.983 108.800 0.462 0.000 2.527 24 G HA2 -0.331 3.630 3.960 0.000 0.000 0.218 24 G HA3 -0.331 3.630 3.960 0.000 0.000 0.218 24 G C 0.171 175.199 174.900 0.214 0.000 1.177 24 G CA 0.236 45.541 45.100 0.341 0.000 0.695 24 G HN 1.010 nan 8.290 nan 0.000 0.517 25 K N 0.163 120.702 120.400 0.232 0.000 2.316 25 K HA 0.782 5.103 4.320 0.000 0.000 0.251 25 K C -0.646 176.021 176.600 0.113 0.000 0.934 25 K CA -1.034 55.279 56.287 0.045 0.000 0.802 25 K CB 3.212 35.726 32.500 0.023 0.000 1.171 25 K HN 0.183 nan 8.250 nan 0.000 0.426 26 V N 2.822 122.600 119.914 -0.226 0.000 2.387 26 V HA 0.068 4.188 4.120 0.000 0.000 0.260 26 V C -0.023 175.996 176.094 -0.125 0.000 1.054 26 V CA -0.150 62.038 62.300 -0.187 0.000 0.967 26 V CB 0.128 31.501 31.823 -0.751 0.000 1.036 26 V HN 0.868 nan 8.190 nan 0.000 0.481 27 E N 5.658 125.848 120.200 -0.016 0.000 2.277 27 E HA 0.454 4.804 4.350 0.000 0.000 0.274 27 E C -0.723 175.852 176.600 -0.043 0.000 1.022 27 E CA -0.386 56.001 56.400 -0.021 0.000 0.853 27 E CB 1.243 30.953 29.700 0.016 0.000 1.086 27 E HN 0.573 nan 8.360 nan 0.000 0.397 28 I N 4.777 125.307 120.570 -0.066 0.000 2.307 28 I HA 0.214 4.385 4.170 0.000 0.000 0.289 28 I C -0.285 175.751 176.117 -0.135 0.000 1.021 28 I CA -1.030 60.236 61.300 -0.057 0.000 1.224 28 I CB 0.752 38.752 38.000 -0.000 0.000 1.376 28 I HN 0.553 nan 8.210 nan 0.000 0.470 29 I N 6.069 126.569 120.570 -0.118 0.000 2.919 29 I HA -0.095 4.076 4.170 0.000 0.000 0.299 29 I C 1.134 177.161 176.117 -0.149 0.000 1.221 29 I CA 0.870 62.059 61.300 -0.185 0.000 1.424 29 I CB 0.099 38.096 38.000 -0.006 0.000 1.358 29 I HN 0.623 nan 8.210 nan 0.000 0.551 30 A N 5.531 128.213 122.820 -0.229 0.000 2.310 30 A HA 0.376 4.696 4.320 0.000 0.000 0.260 30 A C 0.308 177.858 177.584 -0.056 0.000 1.112 30 A CA -0.277 51.683 52.037 -0.128 0.000 0.804 30 A CB 0.185 19.097 19.000 -0.147 0.000 1.081 30 A HN 0.729 nan 8.150 nan 0.000 0.499 31 N N -1.504 117.181 118.700 -0.026 0.000 2.459 31 N HA 0.274 5.014 4.740 0.000 0.000 0.288 31 N C 0.201 175.713 175.510 0.003 0.000 1.186 31 N CA -0.306 52.744 53.050 -0.001 0.000 0.917 31 N CB 1.326 39.821 38.487 0.012 0.000 1.219 31 N HN 0.544 nan 8.380 nan 0.000 0.525 32 D N 0.132 120.538 120.400 0.010 0.000 2.120 32 D HA -0.209 4.431 4.640 0.000 0.000 0.191 32 D C 1.254 177.558 176.300 0.007 0.000 0.994 32 D CA 1.707 55.713 54.000 0.011 0.000 0.838 32 D CB -0.019 40.786 40.800 0.009 0.000 0.976 32 D HN 0.680 nan 8.370 nan 0.000 0.447 33 Q N -0.317 119.486 119.800 0.004 0.000 2.268 33 Q HA -0.124 4.216 4.340 0.000 0.000 0.210 33 Q C 0.153 176.155 176.000 0.002 0.000 0.988 33 Q CA 1.356 57.161 55.803 0.003 0.000 0.883 33 Q CB -0.040 28.699 28.738 0.001 0.000 0.911 33 Q HN 0.391 nan 8.270 nan 0.000 0.430 34 G N 1.092 109.893 108.800 0.001 0.000 3.043 34 G HA2 -0.120 3.840 3.960 0.000 0.000 0.239 34 G HA3 -0.120 3.840 3.960 0.000 0.000 0.239 34 G C -1.154 173.743 174.900 -0.005 0.000 1.042 34 G CA -0.135 44.961 45.100 -0.006 0.000 1.189 34 G HN 0.285 nan 8.290 nan 0.000 0.578 35 N N -0.362 118.337 118.700 -0.002 0.000 2.494 35 N HA 0.447 5.187 4.740 0.000 0.000 0.270 35 N C 0.426 175.936 175.510 -0.001 0.000 1.285 35 N CA -0.927 52.126 53.050 0.005 0.000 0.812 35 N CB 1.312 39.819 38.487 0.033 0.000 1.557 35 N HN 0.279 nan 8.380 nan 0.000 0.487 36 R N -0.138 120.361 120.500 -0.001 0.000 2.555 36 R HA 0.189 4.530 4.340 0.000 0.000 0.272 36 R C 0.052 176.370 176.300 0.030 0.000 1.089 36 R CA 0.148 56.247 56.100 -0.003 0.000 1.126 36 R CB -0.079 30.214 30.300 -0.012 0.000 1.250 36 R HN 0.724 nan 8.270 nan 0.000 0.551 37 T N -4.509 110.082 114.554 0.063 0.000 2.681 37 T HA 0.510 4.860 4.350 0.000 0.000 0.296 37 T C -0.364 174.424 174.700 0.148 0.000 1.157 37 T CA -0.701 61.480 62.100 0.135 0.000 1.025 37 T CB 2.624 71.604 68.868 0.187 0.000 1.441 37 T HN -0.178 nan 8.240 nan 0.000 0.504 38 T N 2.320 116.999 114.554 0.208 0.000 2.982 38 T HA 0.637 4.988 4.350 0.000 0.000 0.321 38 T C -3.119 171.620 174.700 0.066 0.000 1.229 38 T CA -0.927 61.258 62.100 0.142 0.000 1.044 38 T CB 2.070 70.972 68.868 0.057 0.000 1.184 38 T HN 0.542 nan 8.240 nan 0.000 0.477 39 P HA 0.364 nan 4.420 nan 0.000 0.286 39 P C -0.542 176.744 177.300 -0.023 0.000 1.269 39 P CA -0.520 62.258 63.100 -0.537 0.000 0.787 39 P CB 0.485 31.782 31.700 -0.670 0.000 0.920 40 S N 2.912 118.586 115.700 -0.042 0.000 3.829 40 S HA 0.145 4.615 4.470 0.000 0.000 0.250 40 S C -0.590 173.912 174.600 -0.162 0.000 1.263 40 S CA 0.349 58.516 58.200 -0.055 0.000 0.955 40 S CB -1.419 61.738 63.200 -0.071 0.000 1.611 40 S HN 0.304 nan 8.310 nan 0.000 0.483 41 Y N 0.426 120.649 120.300 -0.128 0.000 2.406 41 Y HA 0.497 5.047 4.550 0.000 0.000 0.340 41 Y C -0.202 175.593 175.900 -0.175 0.000 0.975 41 Y CA -0.903 57.124 58.100 -0.122 0.000 1.056 41 Y CB 1.599 39.961 38.460 -0.163 0.000 1.210 41 Y HN 0.120 nan 8.280 nan 0.000 0.448 42 V N 3.314 123.149 119.914 -0.131 0.000 2.483 42 V HA 0.859 4.979 4.120 0.000 0.000 0.297 42 V C -0.534 175.297 176.094 -0.438 0.000 1.027 42 V CA -0.804 61.302 62.300 -0.323 0.000 0.855 42 V CB 1.389 32.988 31.823 -0.374 0.000 0.995 42 V HN 0.835 nan 8.190 nan 0.000 0.424 43 A N 4.846 127.341 122.820 -0.542 0.000 2.365 43 A HA 0.969 5.289 4.320 0.000 0.000 0.318 43 A C -1.280 175.911 177.584 -0.655 0.000 1.091 43 A CA -0.406 51.368 52.037 -0.439 0.000 0.763 43 A CB 1.099 20.006 19.000 -0.156 0.000 1.248 43 A HN 0.640 nan 8.150 nan 0.000 0.442 44 F N 1.086 121.043 119.950 0.012 0.000 2.477 44 F HA 0.629 5.156 4.527 0.000 0.000 0.335 44 F C 0.843 176.732 175.800 0.148 0.000 1.130 44 F CA -0.317 57.730 58.000 0.079 0.000 0.948 44 F CB 2.481 41.526 39.000 0.074 0.000 1.154 44 F HN 0.662 nan 8.300 nan 0.000 0.439 45 T N -0.440 114.311 114.554 0.329 0.000 2.664 45 T HA 0.224 4.574 4.350 0.000 0.000 0.232 45 T C 0.718 175.537 174.700 0.199 0.000 0.958 45 T CA -0.155 62.074 62.100 0.215 0.000 1.095 45 T CB 0.687 69.632 68.868 0.128 0.000 1.938 45 T HN 0.500 nan 8.240 nan 0.000 0.536 46 D N 0.243 120.714 120.400 0.118 0.000 2.262 46 D HA 0.092 4.732 4.640 0.000 0.000 0.212 46 D C 2.096 178.419 176.300 0.039 0.000 0.964 46 D CA 1.662 55.702 54.000 0.066 0.000 0.875 46 D CB -0.202 40.624 40.800 0.043 0.000 0.996 46 D HN 0.670 nan 8.370 nan 0.000 0.497 47 T N -0.730 113.862 114.554 0.062 0.000 2.914 47 T HA 0.041 4.391 4.350 0.000 0.000 0.240 47 T C 1.075 175.829 174.700 0.091 0.000 1.025 47 T CA 0.048 62.175 62.100 0.045 0.000 1.198 47 T CB -0.016 68.879 68.868 0.044 0.000 0.892 47 T HN 0.185 nan 8.240 nan 0.000 0.417 48 E N 1.290 121.590 120.200 0.166 0.000 2.316 48 E HA 0.489 4.839 4.350 0.000 0.000 0.258 48 E C -0.633 176.190 176.600 0.371 0.000 0.952 48 E CA -1.259 55.293 56.400 0.253 0.000 0.818 48 E CB 1.521 31.296 29.700 0.124 0.000 1.260 48 E HN 0.260 nan 8.360 nan 0.000 0.416 49 R N 1.877 122.531 120.500 0.256 0.000 2.320 49 R HA 0.327 4.667 4.340 0.000 0.000 0.319 49 R C -1.703 174.496 176.300 -0.167 0.000 0.969 49 R CA -0.605 55.439 56.100 -0.094 0.000 0.857 49 R CB -0.036 29.988 30.300 -0.461 0.000 1.160 49 R HN 0.550 nan 8.270 nan 0.000 0.491 50 L N 6.306 127.414 121.223 -0.192 0.000 2.264 50 L HA 0.458 4.798 4.340 0.000 0.000 0.289 50 L C 0.740 177.488 176.870 -0.202 0.000 1.044 50 L CA -0.609 54.143 54.840 -0.147 0.000 0.807 50 L CB 1.318 43.324 42.059 -0.090 0.000 1.192 50 L HN 0.551 nan 8.230 nan 0.000 0.425 51 I N -0.104 120.370 120.570 -0.159 0.000 3.062 51 I HA 0.924 5.094 4.170 0.000 0.000 0.318 51 I C 0.979 177.047 176.117 -0.082 0.000 1.026 51 I CA -0.415 60.798 61.300 -0.144 0.000 1.096 51 I CB 1.144 39.058 38.000 -0.144 0.000 1.348 51 I HN 0.696 nan 8.210 nan 0.000 0.543 52 G N 2.087 110.855 108.800 -0.053 0.000 2.528 52 G HA2 -0.274 3.686 3.960 0.000 0.000 0.262 52 G HA3 -0.274 3.686 3.960 0.000 0.000 0.262 52 G C 0.350 175.222 174.900 -0.046 0.000 1.200 52 G CA 0.622 45.703 45.100 -0.031 0.000 0.951 52 G HN 0.816 nan 8.290 nan 0.000 0.566 53 D N 0.385 120.753 120.400 -0.053 0.000 2.092 53 D HA -0.015 4.625 4.640 0.000 0.000 0.193 53 D C 2.928 179.164 176.300 -0.106 0.000 0.994 53 D CA 2.412 56.362 54.000 -0.082 0.000 0.828 53 D CB -0.773 40.001 40.800 -0.042 0.000 0.963 53 D HN 0.868 nan 8.370 nan 0.000 0.450 54 A N 0.898 123.673 122.820 -0.074 0.000 2.032 54 A HA -0.126 4.194 4.320 0.000 0.000 0.221 54 A C 2.262 179.794 177.584 -0.087 0.000 1.165 54 A CA 2.294 54.289 52.037 -0.070 0.000 0.645 54 A CB -0.533 18.438 19.000 -0.048 0.000 0.807 54 A HN 0.285 nan 8.150 nan 0.000 0.453 55 A N 0.566 123.328 122.820 -0.096 0.000 1.855 55 A HA -0.126 4.194 4.320 0.000 0.000 0.215 55 A C 2.051 179.544 177.584 -0.152 0.000 1.191 55 A CA 2.255 54.235 52.037 -0.094 0.000 0.613 55 A CB -0.490 18.472 19.000 -0.064 0.000 0.829 55 A HN 0.543 nan 8.150 nan 0.000 0.442 56 K N 0.700 120.923 120.400 -0.295 0.000 2.152 56 K HA -0.150 4.170 4.320 0.000 0.000 0.206 56 K C 1.379 177.750 176.600 -0.382 0.000 1.048 56 K CA 2.048 57.951 56.287 -0.639 0.000 0.933 56 K CB -0.432 31.399 32.500 -1.115 0.000 0.721 56 K HN 0.490 nan 8.250 nan 0.000 0.447 57 N N 0.379 118.941 118.700 -0.231 0.000 2.331 57 N HA -0.127 4.613 4.740 0.000 0.000 0.180 57 N C 1.432 176.875 175.510 -0.111 0.000 1.019 57 N CA 1.079 54.039 53.050 -0.151 0.000 0.881 57 N CB 0.035 38.460 38.487 -0.103 0.000 0.972 57 N HN 0.472 nan 8.380 nan 0.000 0.435 58 Q N 0.438 120.179 119.800 -0.100 0.000 2.408 58 Q HA 0.131 4.471 4.340 0.000 0.000 0.205 58 Q C 1.650 177.626 176.000 -0.040 0.000 0.919 58 Q CA -0.122 55.648 55.803 -0.055 0.000 0.932 58 Q CB 0.314 29.032 28.738 -0.032 0.000 1.058 58 Q HN -0.034 nan 8.270 nan 0.000 0.517 59 V N 0.290 120.161 119.914 -0.071 0.000 2.876 59 V HA -0.336 3.785 4.120 0.000 0.000 0.265 59 V C 1.643 177.732 176.094 -0.009 0.000 1.135 59 V CA 1.948 64.223 62.300 -0.042 0.000 1.152 59 V CB -0.424 31.316 31.823 -0.138 0.000 0.727 59 V HN 0.536 nan 8.190 nan 0.000 0.511 60 A N -1.218 121.591 122.820 -0.019 0.000 1.887 60 A HA 0.064 4.384 4.320 0.000 0.000 0.212 60 A C 2.021 179.616 177.584 0.019 0.000 1.198 60 A CA 1.224 53.262 52.037 0.001 0.000 0.628 60 A CB -0.291 18.700 19.000 -0.016 0.000 0.847 60 A HN 0.492 nan 8.150 nan 0.000 0.449 61 M N -0.125 119.483 119.600 0.013 0.000 2.659 61 M HA 0.071 4.551 4.480 0.000 0.000 0.243 61 M C 0.438 176.761 176.300 0.038 0.000 1.111 61 M CA 0.470 55.783 55.300 0.022 0.000 1.070 61 M CB 0.204 32.812 32.600 0.012 0.000 1.525 61 M HN 0.372 nan 8.290 nan 0.000 0.517 62 N N -0.229 118.500 118.700 0.048 0.000 2.651 62 N HA 0.168 4.908 4.740 0.000 0.000 0.277 62 N C -2.512 173.066 175.510 0.114 0.000 1.787 62 N CA -1.008 52.089 53.050 0.079 0.000 0.818 62 N CB 0.702 39.232 38.487 0.073 0.000 1.316 62 N HN -0.100 nan 8.380 nan 0.000 0.503 63 P HA -0.059 nan 4.420 nan 0.000 0.213 63 P C 1.418 178.859 177.300 0.234 0.000 1.170 63 P CA 1.342 64.542 63.100 0.168 0.000 0.893 63 P CB 0.220 32.000 31.700 0.134 0.000 0.784 64 T N -1.038 113.632 114.554 0.193 0.000 2.929 64 T HA -0.039 4.311 4.350 0.000 0.000 0.271 64 T C 0.889 175.747 174.700 0.264 0.000 1.085 64 T CA 1.012 63.241 62.100 0.215 0.000 1.125 64 T CB -0.701 68.254 68.868 0.145 0.000 0.874 64 T HN 0.080 nan 8.240 nan 0.000 0.494 65 N N 0.830 119.677 118.700 0.245 0.000 2.365 65 N HA 0.115 4.855 4.740 0.000 0.000 0.257 65 N C -0.822 174.859 175.510 0.285 0.000 1.287 65 N CA -0.002 53.211 53.050 0.271 0.000 0.882 65 N CB 1.407 40.040 38.487 0.243 0.000 1.250 65 N HN 0.108 nan 8.380 nan 0.000 0.507 66 T N 1.212 115.922 114.554 0.261 0.000 2.893 66 T HA 0.300 4.650 4.350 0.000 0.000 0.324 66 T C 0.238 175.070 174.700 0.219 0.000 1.082 66 T CA -0.242 61.973 62.100 0.191 0.000 0.983 66 T CB 1.744 70.699 68.868 0.146 0.000 1.005 66 T HN -0.216 nan 8.240 nan 0.000 0.475 67 V N 6.280 126.180 119.914 -0.023 0.000 2.546 67 V HA 0.741 4.861 4.120 0.000 0.000 0.284 67 V C -0.176 175.784 176.094 -0.223 0.000 1.050 67 V CA -0.287 61.757 62.300 -0.426 0.000 0.981 67 V CB 0.269 31.779 31.823 -0.522 0.000 0.990 67 V HN 0.853 nan 8.190 nan 0.000 0.474 68 F N 1.095 120.663 119.950 -0.637 0.000 2.807 68 F HA 0.545 5.072 4.527 0.000 0.000 0.316 68 F C -0.508 175.058 175.800 -0.390 0.000 1.162 68 F CA -1.234 56.425 58.000 -0.569 0.000 0.910 68 F CB 1.242 39.751 39.000 -0.818 0.000 1.314 68 F HN 0.423 nan 8.300 nan 0.000 0.454 69 D N 0.757 120.976 120.400 -0.302 0.000 2.697 69 D HA -0.182 4.458 4.640 0.000 0.000 0.238 69 D C 1.116 177.272 176.300 -0.240 0.000 1.152 69 D CA 1.038 54.946 54.000 -0.153 0.000 0.666 69 D CB -1.011 39.840 40.800 0.085 0.000 1.037 69 D HN 0.962 nan 8.370 nan 0.000 0.423 70 A N 0.556 123.233 122.820 -0.238 0.000 1.898 70 A HA -0.199 4.121 4.320 0.000 0.000 0.216 70 A C 2.076 179.618 177.584 -0.069 0.000 1.181 70 A CA 1.987 53.905 52.037 -0.199 0.000 0.620 70 A CB -0.220 18.669 19.000 -0.185 0.000 0.819 70 A HN 0.411 nan 8.150 nan 0.000 0.442 71 K N -0.403 119.992 120.400 -0.009 0.000 2.211 71 K HA -0.139 4.181 4.320 0.000 0.000 0.204 71 K C 2.028 178.715 176.600 0.145 0.000 1.047 71 K CA 1.386 57.724 56.287 0.086 0.000 0.935 71 K CB -0.205 32.361 32.500 0.110 0.000 0.728 71 K HN 0.372 nan 8.250 nan 0.000 0.452 72 R N 0.276 120.862 120.500 0.143 0.000 2.148 72 R HA 0.023 4.363 4.340 0.000 0.000 0.223 72 R C 2.117 178.513 176.300 0.160 0.000 1.088 72 R CA 0.996 57.223 56.100 0.211 0.000 0.985 72 R CB -0.044 30.460 30.300 0.339 0.000 0.880 72 R HN 0.315 nan 8.270 nan 0.000 0.451 73 L N 0.033 121.305 121.223 0.082 0.000 2.168 73 L HA 0.039 4.379 4.340 0.000 0.000 0.203 73 L C 0.925 177.810 176.870 0.025 0.000 1.078 73 L CA -0.220 54.655 54.840 0.058 0.000 0.780 73 L CB -0.239 41.829 42.059 0.014 0.000 0.939 73 L HN 0.054 nan 8.230 nan 0.000 0.451 74 I N 1.226 121.806 120.570 0.017 0.000 2.906 74 I HA -0.018 4.153 4.170 0.000 0.000 0.302 74 I C 1.265 177.333 176.117 -0.082 0.000 1.220 74 I CA 1.301 62.599 61.300 -0.003 0.000 1.441 74 I CB 0.177 38.194 38.000 0.029 0.000 1.336 74 I HN 0.436 nan 8.210 nan 0.000 0.565 75 G N 5.965 114.716 108.800 -0.082 0.000 2.399 75 G HA2 -0.233 3.727 3.960 0.000 0.000 0.216 75 G HA3 -0.233 3.727 3.960 0.000 0.000 0.216 75 G C 0.470 175.319 174.900 -0.085 0.000 1.096 75 G CA -0.158 44.858 45.100 -0.140 0.000 0.650 75 G HN 0.581 nan 8.290 nan 0.000 0.512 76 R N 1.086 121.553 120.500 -0.055 0.000 2.500 76 R HA 0.787 5.127 4.340 0.000 0.000 0.275 76 R C 0.777 177.090 176.300 0.022 0.000 1.051 76 R CA -0.421 55.667 56.100 -0.019 0.000 1.088 76 R CB 0.468 30.763 30.300 -0.008 0.000 1.063 76 R HN 0.424 nan 8.270 nan 0.000 0.511 77 R N 1.052 121.574 120.500 0.038 0.000 2.528 77 R HA 0.147 4.487 4.340 0.000 0.000 0.271 77 R C 0.892 177.265 176.300 0.122 0.000 1.056 77 R CA -0.318 55.835 56.100 0.088 0.000 1.117 77 R CB 0.376 30.723 30.300 0.079 0.000 1.085 77 R HN 0.563 nan 8.270 nan 0.000 0.530 78 F N 2.032 122.003 119.950 0.035 0.000 2.120 78 F HA -0.280 4.247 4.527 0.000 0.000 0.300 78 F C 2.028 177.851 175.800 0.037 0.000 1.095 78 F CA 2.251 60.277 58.000 0.043 0.000 1.249 78 F CB 0.077 39.101 39.000 0.040 0.000 0.995 78 F HN 0.656 nan 8.300 nan 0.000 0.480 79 D N -0.669 119.890 120.400 0.266 0.000 2.378 79 D HA -0.145 4.495 4.640 0.000 0.000 0.227 79 D C 0.252 176.577 176.300 0.042 0.000 1.012 79 D CA 0.232 54.329 54.000 0.163 0.000 0.905 79 D CB -0.927 39.967 40.800 0.157 0.000 0.895 79 D HN 0.290 nan 8.370 nan 0.000 0.532 80 D N 0.224 120.627 120.400 0.005 0.000 2.382 80 D HA 0.134 4.775 4.640 0.000 0.000 0.240 80 D C 1.072 177.348 176.300 -0.041 0.000 1.146 80 D CA 0.183 54.175 54.000 -0.013 0.000 0.897 80 D CB 1.830 42.623 40.800 -0.012 0.000 1.197 80 D HN 0.089 nan 8.370 nan 0.000 0.432 81 A N 2.891 125.695 122.820 -0.026 0.000 1.855 81 A HA -0.154 4.166 4.320 0.000 0.000 0.215 81 A C 2.295 179.856 177.584 -0.039 0.000 1.191 81 A CA 2.187 54.204 52.037 -0.032 0.000 0.613 81 A CB -1.094 17.894 19.000 -0.020 0.000 0.829 81 A HN 0.592 nan 8.150 nan 0.000 0.442 82 V N -1.579 118.322 119.914 -0.020 0.000 2.568 82 V HA -0.190 3.930 4.120 0.000 0.000 0.253 82 V C 2.225 178.315 176.094 -0.008 0.000 1.072 82 V CA 2.139 64.439 62.300 -0.000 0.000 1.084 82 V CB -1.347 30.489 31.823 0.021 0.000 0.676 82 V HN 0.411 nan 8.190 nan 0.000 0.469 83 V N -0.538 119.353 119.914 -0.037 0.000 2.535 83 V HA -0.104 4.016 4.120 0.000 0.000 0.246 83 V C 2.629 178.645 176.094 -0.130 0.000 1.045 83 V CA 1.920 64.186 62.300 -0.056 0.000 1.058 83 V CB -0.035 31.721 31.823 -0.112 0.000 0.689 83 V HN 0.504 nan 8.190 nan 0.000 0.461 84 Q N 1.140 120.853 119.800 -0.145 0.000 2.124 84 Q HA -0.112 4.229 4.340 0.000 0.000 0.202 84 Q C 2.544 178.474 176.000 -0.116 0.000 0.977 84 Q CA 2.115 57.835 55.803 -0.138 0.000 0.850 84 Q CB -0.638 28.040 28.738 -0.101 0.000 0.901 84 Q HN 0.917 nan 8.270 nan 0.000 0.429 85 S N 0.603 116.233 115.700 -0.115 0.000 2.345 85 S HA -0.110 4.360 4.470 0.000 0.000 0.220 85 S C 1.404 175.882 174.600 -0.204 0.000 1.031 85 S CA 1.222 59.340 58.200 -0.136 0.000 0.996 85 S CB -0.290 62.827 63.200 -0.140 0.000 0.882 85 S HN 0.229 nan 8.310 nan 0.000 0.445 86 D N 1.315 121.519 120.400 -0.327 0.000 2.219 86 D HA 0.055 4.695 4.640 0.000 0.000 0.205 86 D C 1.794 177.656 176.300 -0.730 0.000 0.970 86 D CA 0.567 54.156 54.000 -0.684 0.000 0.851 86 D CB -0.377 39.903 40.800 -0.867 0.000 0.943 86 D HN 0.286 nan 8.370 nan 0.000 0.488 87 M N 0.180 119.590 119.600 -0.316 0.000 2.419 87 M HA -0.172 4.308 4.480 0.000 0.000 0.260 87 M C 0.714 176.919 176.300 -0.158 0.000 1.073 87 M CA 1.229 56.457 55.300 -0.119 0.000 1.056 87 M CB -0.204 32.353 32.600 -0.071 0.000 1.394 87 M HN -0.090 nan 8.290 nan 0.000 0.444 88 K N -1.139 119.143 120.400 -0.197 0.000 2.570 88 K HA 0.110 4.430 4.320 0.000 0.000 0.210 88 K C 0.094 176.368 176.600 -0.543 0.000 1.048 88 K CA 0.091 56.220 56.287 -0.264 0.000 1.167 88 K CB 0.342 32.710 32.500 -0.220 0.000 0.892 88 K HN 0.330 nan 8.250 nan 0.000 0.480 89 H N -0.861 117.915 119.070 -0.489 0.000 3.038 89 H HA 0.105 4.661 4.556 0.000 0.000 0.238 89 H C -1.164 173.830 175.328 -0.555 0.000 1.246 89 H CA -0.279 55.450 56.048 -0.532 0.000 0.966 89 H CB 0.552 29.901 29.762 -0.689 0.000 2.394 89 H HN 0.111 nan 8.280 nan 0.000 0.633 90 W N 2.147 123.291 121.300 -0.260 0.000 3.097 90 W HA 0.244 4.904 4.660 0.000 0.000 0.335 90 W C -2.022 174.236 176.519 -0.435 0.000 1.114 90 W CA -2.145 54.896 57.345 -0.508 0.000 1.231 90 W CB 1.284 30.000 29.460 -1.240 0.000 1.388 90 W HN -0.081 nan 8.180 nan 0.000 0.485 91 P HA -0.101 nan 4.420 nan 0.000 0.236 91 P C 0.101 177.514 177.300 0.189 0.000 1.172 91 P CA 1.091 64.298 63.100 0.179 0.000 0.759 91 P CB 0.058 31.962 31.700 0.340 0.000 0.843 92 F N -2.481 117.587 119.950 0.197 0.000 2.629 92 F HA 0.775 5.302 4.527 0.000 0.000 0.386 92 F C 0.170 176.038 175.800 0.112 0.000 1.135 92 F CA -1.955 56.122 58.000 0.129 0.000 1.116 92 F CB 0.288 39.341 39.000 0.088 0.000 1.426 92 F HN -0.401 nan 8.300 nan 0.000 0.501 93 M N 2.212 122.024 119.600 0.352 0.000 2.181 93 M HA 0.450 4.930 4.480 0.000 0.000 0.323 93 M C -1.612 174.859 176.300 0.286 0.000 1.004 93 M CA -0.748 54.679 55.300 0.211 0.000 0.941 93 M CB 1.690 34.372 32.600 0.136 0.000 1.579 93 M HN 0.519 nan 8.290 nan 0.000 0.427 94 V N 6.026 126.097 119.914 0.260 0.000 2.383 94 V HA 0.512 4.632 4.120 0.000 0.000 0.275 94 V C 0.176 176.472 176.094 0.337 0.000 1.036 94 V CA -0.521 61.949 62.300 0.283 0.000 0.889 94 V CB 1.293 33.280 31.823 0.274 0.000 0.985 94 V HN 0.709 nan 8.190 nan 0.000 0.459 95 V N 2.606 122.703 119.914 0.305 0.000 3.204 95 V HA 0.721 4.841 4.120 0.000 0.000 0.316 95 V C -0.261 175.931 176.094 0.164 0.000 1.160 95 V CA -1.004 61.451 62.300 0.259 0.000 1.044 95 V CB 2.129 33.986 31.823 0.056 0.000 1.136 95 V HN 0.694 nan 8.190 nan 0.000 0.455 96 N N 0.576 119.024 118.700 -0.420 0.000 2.417 96 N HA 0.432 5.172 4.740 0.000 0.000 0.300 96 N C -1.712 173.644 175.510 -0.258 0.000 1.102 96 N CA -0.131 52.544 53.050 -0.625 0.000 0.886 96 N CB 1.907 39.607 38.487 -1.310 0.000 1.203 96 N HN 1.087 nan 8.380 nan 0.000 0.496 97 D N 1.275 121.593 120.400 -0.137 0.000 2.402 97 D HA 0.454 5.094 4.640 0.000 0.000 0.252 97 D C -0.666 175.603 176.300 -0.052 0.000 1.294 97 D CA -0.396 53.560 54.000 -0.073 0.000 0.948 97 D CB 0.470 41.257 40.800 -0.020 0.000 1.202 97 D HN 0.676 nan 8.370 nan 0.000 0.561 98 A N 3.220 125.997 122.820 -0.072 0.000 2.415 98 A HA 0.134 4.454 4.320 0.000 0.000 0.292 98 A C 1.677 179.249 177.584 -0.020 0.000 1.452 98 A CA 1.668 53.679 52.037 -0.044 0.000 0.750 98 A CB -1.984 17.002 19.000 -0.023 0.000 1.099 98 A HN 1.909 nan 8.150 nan 0.000 0.391 99 G N -1.550 107.228 108.800 -0.037 0.000 2.320 99 G HA2 -0.304 3.657 3.960 0.000 0.000 0.242 99 G HA3 -0.304 3.657 3.960 0.000 0.000 0.242 99 G C 0.411 175.372 174.900 0.102 0.000 1.033 99 G CA 0.919 46.039 45.100 0.034 0.000 0.620 99 G HN 1.156 nan 8.290 nan 0.000 0.517 100 R N 1.488 122.034 120.500 0.077 0.000 2.536 100 R HA 0.574 4.914 4.340 0.000 0.000 0.279 100 R C -2.401 174.004 176.300 0.175 0.000 1.001 100 R CA -1.477 54.697 56.100 0.124 0.000 1.027 100 R CB 1.797 32.150 30.300 0.089 0.000 1.096 100 R HN 0.223 nan 8.270 nan 0.000 0.502 101 P HA 0.446 nan 4.420 nan 0.000 0.287 101 P C -1.538 175.880 177.300 0.197 0.000 1.290 101 P CA -0.735 62.549 63.100 0.308 0.000 0.889 101 P CB 2.015 33.930 31.700 0.359 0.000 1.190 102 K N -0.642 119.860 120.400 0.170 0.000 2.499 102 K HA 0.550 4.870 4.320 0.000 0.000 0.277 102 K C -1.074 175.575 176.600 0.081 0.000 1.025 102 K CA -1.114 55.229 56.287 0.093 0.000 0.900 102 K CB 2.111 34.621 32.500 0.017 0.000 1.494 102 K HN 0.267 nan 8.250 nan 0.000 0.442 103 V N -0.665 119.260 119.914 0.019 0.000 2.370 103 V HA 0.409 4.529 4.120 0.000 0.000 0.283 103 V C -0.470 175.594 176.094 -0.051 0.000 1.023 103 V CA -0.722 61.593 62.300 0.026 0.000 0.857 103 V CB 1.253 33.024 31.823 -0.087 0.000 0.985 103 V HN 0.743 nan 8.190 nan 0.000 0.443 104 Q N 4.010 123.813 119.800 0.005 0.000 2.257 104 Q HA 0.757 5.097 4.340 0.000 0.000 0.255 104 Q C -0.802 175.179 176.000 -0.032 0.000 0.920 104 Q CA -0.454 55.305 55.803 -0.073 0.000 0.927 104 Q CB 1.974 30.687 28.738 -0.042 0.000 1.229 104 Q HN 1.167 nan 8.270 nan 0.000 0.433 105 V N 0.027 119.861 119.914 -0.132 0.000 3.203 105 V HA 0.554 4.674 4.120 0.000 0.000 0.305 105 V C -1.417 174.621 176.094 -0.094 0.000 1.361 105 V CA -1.073 61.186 62.300 -0.068 0.000 1.066 105 V CB 2.227 34.018 31.823 -0.054 0.000 1.085 105 V HN 0.754 nan 8.190 nan 0.000 0.456 106 E N 1.308 121.516 120.200 0.013 0.000 2.141 106 E HA 0.362 4.712 4.350 0.000 0.000 0.259 106 E C -1.923 174.768 176.600 0.151 0.000 0.883 106 E CA -0.013 56.412 56.400 0.042 0.000 0.744 106 E CB 1.998 31.732 29.700 0.057 0.000 1.150 106 E HN 0.814 nan 8.360 nan 0.000 0.420 107 Y N 3.715 123.986 120.300 -0.049 0.000 2.328 107 Y HA 0.079 4.630 4.550 0.000 0.000 0.337 107 Y C 0.721 176.649 175.900 0.046 0.000 0.966 107 Y CA -0.876 57.253 58.100 0.049 0.000 1.136 107 Y CB 0.737 39.200 38.460 0.006 0.000 1.170 107 Y HN 0.474 nan 8.280 nan 0.000 0.470 108 K N 4.018 124.317 120.400 -0.168 0.000 3.078 108 K HA -0.280 4.040 4.320 0.000 0.000 0.261 108 K C 0.520 177.037 176.600 -0.138 0.000 0.947 108 K CA 1.199 57.340 56.287 -0.244 0.000 0.702 108 K CB -2.432 29.762 32.500 -0.510 0.000 1.318 108 K HN 1.497 nan 8.250 nan 0.000 0.473 109 G N -0.928 107.841 108.800 -0.052 0.000 2.234 109 G HA2 -0.310 3.650 3.960 0.000 0.000 0.235 109 G HA3 -0.310 3.650 3.960 0.000 0.000 0.235 109 G C 0.087 174.966 174.900 -0.036 0.000 0.997 109 G CA 0.534 45.614 45.100 -0.033 0.000 0.623 109 G HN 0.588 nan 8.290 nan 0.000 0.514 110 E N -0.128 120.039 120.200 -0.056 0.000 2.302 110 E HA 0.569 4.919 4.350 0.000 0.000 0.255 110 E C -0.251 176.319 176.600 -0.049 0.000 1.099 110 E CA 0.076 56.443 56.400 -0.055 0.000 0.929 110 E CB 1.221 30.878 29.700 -0.072 0.000 1.203 110 E HN 0.119 nan 8.360 nan 0.000 0.459 111 T N 0.653 115.166 114.554 -0.069 0.000 2.912 111 T HA 0.317 4.667 4.350 0.000 0.000 0.326 111 T C -0.771 173.835 174.700 -0.156 0.000 1.080 111 T CA -0.559 61.486 62.100 -0.092 0.000 1.000 111 T CB 0.154 68.982 68.868 -0.067 0.000 1.008 111 T HN 0.234 nan 8.240 nan 0.000 0.473 112 K N 2.329 122.582 120.400 -0.245 0.000 2.280 112 K HA 0.819 5.139 4.320 0.000 0.000 0.234 112 K C -0.715 175.547 176.600 -0.562 0.000 1.028 112 K CA -0.968 55.064 56.287 -0.424 0.000 0.882 112 K CB 1.791 33.967 32.500 -0.539 0.000 1.194 112 K HN 0.589 nan 8.250 nan 0.000 0.458 113 S N 0.530 115.775 115.700 -0.759 0.000 2.541 113 S HA 0.636 5.106 4.470 0.000 0.000 0.280 113 S C -1.421 172.636 174.600 -0.906 0.000 1.112 113 S CA -0.822 57.008 58.200 -0.617 0.000 0.925 113 S CB 0.814 63.818 63.200 -0.326 0.000 1.067 113 S HN 0.335 nan 8.310 nan 0.000 0.479 114 F N 1.428 121.165 119.950 -0.355 0.000 2.561 114 F HA 0.393 4.920 4.527 0.000 0.000 0.313 114 F C -0.416 175.200 175.800 -0.307 0.000 1.126 114 F CA -1.543 56.140 58.000 -0.527 0.000 0.918 114 F CB 1.001 39.709 39.000 -0.487 0.000 1.199 114 F HN 0.679 nan 8.300 nan 0.000 0.444 115 Y N 1.958 122.384 120.300 0.210 0.000 2.632 115 Y HA 0.245 4.795 4.550 0.000 0.000 0.329 115 Y C -2.021 173.917 175.900 0.063 0.000 1.174 115 Y CA -1.996 56.170 58.100 0.109 0.000 1.469 115 Y CB -0.210 38.305 38.460 0.092 0.000 1.242 115 Y HN 0.418 nan 8.280 nan 0.000 0.540 116 P HA -0.323 nan 4.420 nan 0.000 0.214 116 P C 1.533 178.893 177.300 0.099 0.000 1.172 116 P CA 2.533 65.685 63.100 0.087 0.000 0.925 116 P CB 0.159 31.894 31.700 0.059 0.000 0.793 117 E N 0.075 120.341 120.200 0.110 0.000 2.187 117 E HA -0.264 4.086 4.350 0.000 0.000 0.199 117 E C 1.747 178.405 176.600 0.098 0.000 1.004 117 E CA 1.589 58.030 56.400 0.068 0.000 0.813 117 E CB -1.223 28.486 29.700 0.015 0.000 0.736 117 E HN 0.447 nan 8.360 nan 0.000 0.468 118 E N 0.286 120.654 120.200 0.281 0.000 2.385 118 E HA 0.011 4.361 4.350 0.000 0.000 0.194 118 E C 2.115 178.684 176.600 -0.052 0.000 1.013 118 E CA 0.216 56.710 56.400 0.158 0.000 0.866 118 E CB 0.363 30.225 29.700 0.270 0.000 0.832 118 E HN 0.079 nan 8.360 nan 0.000 0.500 119 V N 0.411 120.289 119.914 -0.060 0.000 2.295 119 V HA -0.247 3.873 4.120 0.000 0.000 0.246 119 V C 2.297 178.326 176.094 -0.107 0.000 1.049 119 V CA 1.819 64.041 62.300 -0.129 0.000 1.024 119 V CB -0.330 31.420 31.823 -0.121 0.000 0.648 119 V HN 0.208 nan 8.190 nan 0.000 0.447 120 S N -0.807 114.857 115.700 -0.060 0.000 2.402 120 S HA -0.183 4.287 4.470 0.000 0.000 0.229 120 S C 2.312 176.887 174.600 -0.042 0.000 1.021 120 S CA 1.608 59.779 58.200 -0.048 0.000 0.974 120 S CB -0.337 62.855 63.200 -0.014 0.000 0.800 120 S HN 0.667 nan 8.310 nan 0.000 0.484 121 S N 1.324 117.004 115.700 -0.034 0.000 2.359 121 S HA -0.143 4.328 4.470 0.000 0.000 0.224 121 S C 1.986 176.550 174.600 -0.060 0.000 1.035 121 S CA 1.530 59.709 58.200 -0.036 0.000 1.018 121 S CB -0.431 62.755 63.200 -0.023 0.000 0.876 121 S HN 0.550 nan 8.310 nan 0.000 0.448 122 M N 0.698 120.240 119.600 -0.098 0.000 2.108 122 M HA -0.125 4.355 4.480 0.000 0.000 0.257 122 M C 2.203 178.445 176.300 -0.098 0.000 1.071 122 M CA 1.637 56.863 55.300 -0.123 0.000 1.093 122 M CB -1.055 31.430 32.600 -0.192 0.000 1.345 122 M HN 0.271 nan 8.290 nan 0.000 0.403 123 V N 1.019 120.880 119.914 -0.089 0.000 2.233 123 V HA -0.271 3.849 4.120 0.000 0.000 0.247 123 V C 2.433 178.503 176.094 -0.040 0.000 1.050 123 V CA 1.837 64.099 62.300 -0.063 0.000 1.010 123 V CB -0.751 31.038 31.823 -0.057 0.000 0.637 123 V HN 0.459 nan 8.190 nan 0.000 0.444 124 L N -0.314 120.889 121.223 -0.033 0.000 2.089 124 L HA -0.266 4.074 4.340 0.000 0.000 0.213 124 L C 2.613 179.471 176.870 -0.021 0.000 1.079 124 L CA 2.074 56.902 54.840 -0.021 0.000 0.758 124 L CB -0.930 41.118 42.059 -0.018 0.000 0.891 124 L HN 0.392 nan 8.230 nan 0.000 0.433 125 T N -0.830 113.705 114.554 -0.031 0.000 2.708 125 T HA -0.229 4.121 4.350 0.000 0.000 0.266 125 T C 1.915 176.602 174.700 -0.022 0.000 1.037 125 T CA 1.746 63.830 62.100 -0.027 0.000 1.146 125 T CB -0.018 68.828 68.868 -0.038 0.000 0.865 125 T HN 0.191 nan 8.240 nan 0.000 0.435 126 K N 0.789 121.171 120.400 -0.030 0.000 2.025 126 K HA 0.021 4.341 4.320 0.000 0.000 0.207 126 K C 2.225 178.821 176.600 -0.006 0.000 1.049 126 K CA 1.175 57.450 56.287 -0.021 0.000 0.933 126 K CB -0.277 32.204 32.500 -0.031 0.000 0.714 126 K HN 0.081 nan 8.250 nan 0.000 0.438 127 M N 1.195 120.792 119.600 -0.005 0.000 2.192 127 M HA -0.203 4.277 4.480 0.000 0.000 0.259 127 M C 2.085 178.390 176.300 0.009 0.000 1.071 127 M CA 1.710 57.013 55.300 0.006 0.000 1.082 127 M CB -0.894 31.709 32.600 0.005 0.000 1.373 127 M HN 0.252 nan 8.290 nan 0.000 0.408 128 K N 0.686 121.087 120.400 0.002 0.000 1.984 128 K HA -0.159 4.161 4.320 0.000 0.000 0.209 128 K C 1.806 178.412 176.600 0.011 0.000 1.046 128 K CA 1.565 57.855 56.287 0.005 0.000 0.934 128 K CB 0.001 32.499 32.500 -0.002 0.000 0.717 128 K HN 0.388 nan 8.250 nan 0.000 0.438 129 E N 0.355 120.559 120.200 0.007 0.000 2.097 129 E HA -0.235 4.115 4.350 0.000 0.000 0.196 129 E C 2.058 178.673 176.600 0.024 0.000 1.000 129 E CA 1.438 57.845 56.400 0.012 0.000 0.804 129 E CB -0.278 29.426 29.700 0.007 0.000 0.740 129 E HN 0.270 nan 8.360 nan 0.000 0.454 130 I N 1.648 122.234 120.570 0.027 0.000 2.163 130 I HA -0.285 3.886 4.170 0.000 0.000 0.243 130 I C 2.510 178.668 176.117 0.069 0.000 1.085 130 I CA 1.512 62.837 61.300 0.042 0.000 1.347 130 I CB -0.681 37.337 38.000 0.031 0.000 1.044 130 I HN 0.050 nan 8.210 nan 0.000 0.408 131 A N -0.024 122.832 122.820 0.060 0.000 1.917 131 A HA -0.252 4.068 4.320 0.000 0.000 0.219 131 A C 2.248 179.875 177.584 0.073 0.000 1.182 131 A CA 1.943 54.028 52.037 0.079 0.000 0.633 131 A CB -0.689 18.340 19.000 0.048 0.000 0.819 131 A HN 0.537 nan 8.150 nan 0.000 0.448 132 E N -0.246 119.979 120.200 0.042 0.000 2.106 132 E HA -0.106 4.244 4.350 0.000 0.000 0.192 132 E C 2.367 178.984 176.600 0.028 0.000 0.984 132 E CA 0.872 57.285 56.400 0.022 0.000 0.806 132 E CB -0.353 29.355 29.700 0.013 0.000 0.750 132 E HN 0.627 nan 8.360 nan 0.000 0.458 133 A N 1.383 124.235 122.820 0.053 0.000 1.865 133 A HA -0.233 4.087 4.320 0.000 0.000 0.217 133 A C 2.107 179.747 177.584 0.093 0.000 1.191 133 A CA 1.800 53.876 52.037 0.064 0.000 0.623 133 A CB -0.806 18.236 19.000 0.071 0.000 0.826 133 A HN 0.453 nan 8.150 nan 0.000 0.444 134 Y N -0.210 120.089 120.300 -0.001 0.000 2.397 134 Y HA 0.178 4.728 4.550 -0.000 0.000 0.292 134 Y C 1.721 177.620 175.900 -0.002 0.000 1.115 134 Y CA 1.052 59.152 58.100 -0.001 0.000 1.208 134 Y CB -0.116 38.343 38.460 -0.001 0.000 1.046 134 Y HN 0.152 nan 8.280 nan 0.000 0.552 135 L N -0.055 121.010 121.223 -0.263 0.000 2.179 135 L HA 0.148 4.488 4.340 0.000 0.000 0.208 135 L C 1.747 178.491 176.870 -0.211 0.000 1.096 135 L CA 1.030 55.668 54.840 -0.338 0.000 0.779 135 L CB -0.667 41.311 42.059 -0.136 0.000 0.922 135 L HN 0.477 nan 8.230 nan 0.000 0.443 136 G N 1.202 109.931 108.800 -0.118 0.000 2.142 136 G HA2 -0.239 3.721 3.960 0.000 0.000 0.225 136 G HA3 -0.239 3.721 3.960 0.000 0.000 0.225 136 G C -0.033 174.836 174.900 -0.052 0.000 1.015 136 G CA 0.440 45.496 45.100 -0.074 0.000 0.716 136 G HN 0.514 nan 8.290 nan 0.000 0.508 137 K N -1.671 118.703 120.400 -0.043 0.000 2.625 137 K HA 0.614 4.934 4.320 0.000 0.000 0.284 137 K C -0.275 176.312 176.600 -0.021 0.000 0.984 137 K CA -0.608 55.660 56.287 -0.031 0.000 0.865 137 K CB 0.292 32.770 32.500 -0.037 0.000 1.468 137 K HN 0.341 nan 8.250 nan 0.000 0.407 138 T N 0.135 114.679 114.554 -0.016 0.000 2.817 138 T HA 0.246 4.597 4.350 0.000 0.000 0.295 138 T C 0.319 175.012 174.700 -0.012 0.000 0.958 138 T CA -0.710 61.384 62.100 -0.011 0.000 1.157 138 T CB 0.281 69.144 68.868 -0.009 0.000 0.898 138 T HN 0.341 nan 8.240 nan 0.000 0.536 139 V N 4.051 123.961 119.914 -0.007 0.000 2.350 139 V HA 0.301 4.421 4.120 0.000 0.000 0.276 139 V C 0.894 176.985 176.094 -0.006 0.000 1.028 139 V CA -0.553 61.743 62.300 -0.007 0.000 0.860 139 V CB 0.982 32.805 31.823 -0.000 0.000 0.990 139 V HN 1.099 nan 8.190 nan 0.000 0.453 140 T N 2.285 116.834 114.554 -0.009 0.000 2.969 140 T HA 0.143 4.493 4.350 0.000 0.000 0.250 140 T C 0.757 175.452 174.700 -0.008 0.000 1.021 140 T CA 0.106 62.201 62.100 -0.008 0.000 1.003 140 T CB 0.101 68.964 68.868 -0.009 0.000 1.040 140 T HN 0.540 nan 8.240 nan 0.000 0.492 141 N N 2.172 120.867 118.700 -0.010 0.000 2.426 141 N HA 0.637 5.377 4.740 0.000 0.000 0.275 141 N C -0.782 174.724 175.510 -0.007 0.000 1.019 141 N CA 0.008 53.053 53.050 -0.009 0.000 0.941 141 N CB 1.788 40.267 38.487 -0.012 0.000 1.123 141 N HN 0.314 nan 8.380 nan 0.000 0.486 142 A N 1.648 124.465 122.820 -0.005 0.000 2.532 142 A HA 0.771 5.091 4.320 0.000 0.000 0.290 142 A C -1.088 176.494 177.584 -0.004 0.000 1.143 142 A CA -0.571 51.464 52.037 -0.003 0.000 0.728 142 A CB 1.360 20.359 19.000 -0.002 0.000 1.317 142 A HN 0.282 nan 8.150 nan 0.000 0.414 143 V N 0.272 120.184 119.914 -0.004 0.000 2.525 143 V HA 0.584 4.704 4.120 0.000 0.000 0.299 143 V C -0.583 175.503 176.094 -0.012 0.000 1.034 143 V CA -0.598 61.697 62.300 -0.007 0.000 0.863 143 V CB 1.071 32.892 31.823 -0.004 0.000 0.999 143 V HN 0.697 nan 8.190 nan 0.000 0.423 144 V N 3.150 123.052 119.914 -0.020 0.000 2.667 144 V HA 0.698 4.818 4.120 0.000 0.000 0.308 144 V C 0.386 176.449 176.094 -0.052 0.000 1.048 144 V CA -0.421 61.862 62.300 -0.028 0.000 0.928 144 V CB 2.476 34.287 31.823 -0.020 0.000 1.004 144 V HN 1.034 nan 8.190 nan 0.000 0.444 145 T N 0.999 115.512 114.554 -0.069 0.000 2.771 145 T HA 0.736 5.086 4.350 0.000 0.000 0.281 145 T C -0.586 173.992 174.700 -0.205 0.000 0.982 145 T CA -0.633 61.395 62.100 -0.119 0.000 0.978 145 T CB 1.208 70.016 68.868 -0.101 0.000 0.930 145 T HN 0.752 nan 8.240 nan 0.000 0.447 146 V N 0.743 120.476 119.914 -0.303 0.000 2.715 146 V HA 0.811 4.931 4.120 0.000 0.000 0.310 146 V C -2.629 173.021 176.094 -0.740 0.000 1.054 146 V CA -3.060 58.847 62.300 -0.656 0.000 0.928 146 V CB 1.481 32.991 31.823 -0.523 0.000 1.007 146 V HN 0.712 nan 8.190 nan 0.000 0.437 147 P HA 0.214 nan 4.420 nan 0.000 0.274 147 P C 0.704 177.680 177.300 -0.540 0.000 1.260 147 P CA 0.274 62.916 63.100 -0.763 0.000 0.793 147 P CB 0.970 32.100 31.700 -0.950 0.000 1.048 148 A N 0.787 123.471 122.820 -0.227 0.000 1.969 148 A HA -0.189 4.131 4.320 0.000 0.000 0.218 148 A C 1.849 179.474 177.584 0.070 0.000 1.169 148 A CA 1.465 53.474 52.037 -0.047 0.000 0.635 148 A CB -1.887 17.129 19.000 0.026 0.000 0.810 148 A HN 0.715 nan 8.150 nan 0.000 0.445 149 Y N -3.602 116.763 120.300 0.108 0.000 2.519 149 Y HA 0.445 4.995 4.550 0.000 0.000 0.311 149 Y C -0.055 176.020 175.900 0.290 0.000 1.207 149 Y CA -1.241 56.956 58.100 0.162 0.000 1.289 149 Y CB -0.767 37.768 38.460 0.126 0.000 1.059 149 Y HN 0.079 nan 8.280 nan 0.000 0.507 150 F N 3.731 123.568 119.950 -0.189 0.000 2.438 150 F HA 0.201 4.728 4.527 0.000 0.000 0.356 150 F C 0.459 176.230 175.800 -0.050 0.000 1.099 150 F CA -1.705 56.206 58.000 -0.148 0.000 1.185 150 F CB 0.195 39.067 39.000 -0.213 0.000 1.115 150 F HN 0.271 nan 8.300 nan 0.000 0.526 151 N N 0.818 119.514 118.700 -0.007 0.000 2.447 151 N HA 0.194 4.934 4.740 0.000 0.000 0.271 151 N C 0.370 175.871 175.510 -0.015 0.000 1.226 151 N CA -0.539 52.510 53.050 -0.002 0.000 0.980 151 N CB 0.546 39.019 38.487 -0.024 0.000 1.206 151 N HN 0.339 nan 8.380 nan 0.000 0.558 152 D N -0.576 119.822 120.400 -0.003 0.000 2.133 152 D HA -0.216 4.424 4.640 0.000 0.000 0.195 152 D C 1.594 177.882 176.300 -0.020 0.000 0.997 152 D CA 1.389 55.388 54.000 -0.002 0.000 0.840 152 D CB -0.614 40.187 40.800 0.000 0.000 0.947 152 D HN 0.545 nan 8.370 nan 0.000 0.452 153 S N -0.000 115.676 115.700 -0.040 0.000 2.359 153 S HA -0.274 4.196 4.470 0.000 0.000 0.223 153 S C 1.866 176.416 174.600 -0.083 0.000 1.039 153 S CA 1.723 59.890 58.200 -0.054 0.000 1.042 153 S CB -0.159 63.004 63.200 -0.060 0.000 0.915 153 S HN 0.304 nan 8.310 nan 0.000 0.439 154 Q N 0.106 119.807 119.800 -0.165 0.000 2.172 154 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 154 Q C 2.525 178.506 176.000 -0.032 0.000 0.964 154 Q CA 0.953 56.602 55.803 -0.257 0.000 0.855 154 Q CB -0.140 28.079 28.738 -0.864 0.000 0.918 154 Q HN 0.472 nan 8.270 nan 0.000 0.444 155 R N 0.631 121.155 120.500 0.040 0.000 2.070 155 R HA -0.160 4.180 4.340 0.000 0.000 0.232 155 R C 2.238 178.563 176.300 0.043 0.000 1.138 155 R CA 1.441 57.598 56.100 0.096 0.000 0.936 155 R CB -0.345 30.000 30.300 0.075 0.000 0.839 155 R HN 0.186 nan 8.270 nan 0.000 0.429 156 Q N 0.417 120.225 119.800 0.013 0.000 2.297 156 Q HA -0.124 4.216 4.340 0.000 0.000 0.208 156 Q C 1.747 177.745 176.000 -0.003 0.000 0.981 156 Q CA 1.708 57.512 55.803 0.001 0.000 0.876 156 Q CB -0.017 28.717 28.738 -0.007 0.000 0.921 156 Q HN 0.414 nan 8.270 nan 0.000 0.446 157 A N -0.500 122.319 122.820 -0.002 0.000 1.861 157 A HA 0.161 4.481 4.320 0.000 0.000 0.212 157 A C 2.153 179.748 177.584 0.018 0.000 1.199 157 A CA 1.053 53.089 52.037 -0.002 0.000 0.613 157 A CB -0.900 18.094 19.000 -0.009 0.000 0.846 157 A HN 0.414 nan 8.150 nan 0.000 0.446 158 A N -0.410 122.441 122.820 0.052 0.000 2.067 158 A HA -0.090 4.230 4.320 0.000 0.000 0.219 158 A C 2.095 179.699 177.584 0.034 0.000 1.158 158 A CA 1.739 53.816 52.037 0.066 0.000 0.661 158 A CB -0.351 18.731 19.000 0.136 0.000 0.801 158 A HN 0.387 nan 8.150 nan 0.000 0.452 159 K N 0.037 120.453 120.400 0.026 0.000 2.057 159 K HA -0.154 4.166 4.320 0.000 0.000 0.206 159 K C 0.922 177.522 176.600 -0.001 0.000 1.050 159 K CA 1.568 57.861 56.287 0.009 0.000 0.935 159 K CB -0.290 32.214 32.500 0.007 0.000 0.715 159 K HN 0.339 nan 8.250 nan 0.000 0.439 160 D N 0.417 120.814 120.400 -0.005 0.000 2.224 160 D HA -0.042 4.598 4.640 0.000 0.000 0.205 160 D C 1.607 177.895 176.300 -0.021 0.000 0.965 160 D CA 0.845 54.833 54.000 -0.020 0.000 0.852 160 D CB 0.120 40.900 40.800 -0.033 0.000 0.947 160 D HN 0.283 nan 8.370 nan 0.000 0.494 161 A N 0.562 123.377 122.820 -0.009 0.000 1.972 161 A HA -0.031 4.290 4.320 0.000 0.000 0.219 161 A C 2.286 179.863 177.584 -0.011 0.000 1.169 161 A CA 1.957 53.989 52.037 -0.008 0.000 0.635 161 A CB -0.812 18.189 19.000 0.001 0.000 0.810 161 A HN 0.300 nan 8.150 nan 0.000 0.446 162 G N -0.919 107.876 108.800 -0.009 0.000 2.424 162 G HA2 -0.102 3.858 3.960 0.000 0.000 0.214 162 G HA3 -0.102 3.858 3.960 0.000 0.000 0.214 162 G C 1.588 176.481 174.900 -0.012 0.000 1.202 162 G CA 1.574 46.669 45.100 -0.009 0.000 0.793 162 G HN 0.405 nan 8.290 nan 0.000 0.534 163 T N 2.052 116.598 114.554 -0.013 0.000 2.597 163 T HA -0.180 4.171 4.350 0.000 0.000 0.267 163 T C 2.302 176.992 174.700 -0.017 0.000 1.053 163 T CA 1.351 63.441 62.100 -0.016 0.000 1.165 163 T CB -0.181 68.675 68.868 -0.020 0.000 0.863 163 T HN 0.063 nan 8.240 nan 0.000 0.427 164 I N 1.655 122.212 120.570 -0.023 0.000 2.286 164 I HA -0.077 4.093 4.170 0.000 0.000 0.248 164 I C 2.887 178.996 176.117 -0.014 0.000 1.115 164 I CA 0.921 62.208 61.300 -0.022 0.000 1.392 164 I CB -1.625 36.356 38.000 -0.031 0.000 1.065 164 I HN 0.220 nan 8.210 nan 0.000 0.418 165 A N -0.006 122.805 122.820 -0.015 0.000 2.125 165 A HA 0.086 4.406 4.320 0.000 0.000 0.219 165 A C 2.088 179.666 177.584 -0.010 0.000 1.156 165 A CA 1.586 53.614 52.037 -0.015 0.000 0.671 165 A CB -0.654 18.336 19.000 -0.016 0.000 0.794 165 A HN 0.589 nan 8.150 nan 0.000 0.459 166 G N -2.183 106.611 108.800 -0.009 0.000 2.238 166 G HA2 -0.178 3.782 3.960 0.000 0.000 0.217 166 G HA3 -0.178 3.782 3.960 0.000 0.000 0.217 166 G C 0.190 175.085 174.900 -0.007 0.000 0.996 166 G CA 0.027 45.123 45.100 -0.007 0.000 0.632 166 G HN 0.397 nan 8.290 nan 0.000 0.503 167 L N 1.006 122.224 121.223 -0.008 0.000 2.461 167 L HA 0.375 4.716 4.340 0.000 0.000 0.272 167 L C 0.550 177.416 176.870 -0.007 0.000 1.197 167 L CA -0.264 54.572 54.840 -0.007 0.000 0.836 167 L CB 0.757 42.812 42.059 -0.007 0.000 1.105 167 L HN 0.291 nan 8.230 nan 0.000 0.477 168 N N 1.917 120.613 118.700 -0.007 0.000 2.511 168 N HA 0.309 5.049 4.740 0.000 0.000 0.249 168 N C -1.166 174.340 175.510 -0.006 0.000 0.971 168 N CA -0.417 52.629 53.050 -0.007 0.000 0.938 168 N CB 1.268 39.751 38.487 -0.007 0.000 1.131 168 N HN 0.205 nan 8.380 nan 0.000 0.505 169 V N 5.016 124.926 119.914 -0.006 0.000 2.465 169 V HA 0.208 4.328 4.120 0.000 0.000 0.279 169 V C 1.117 177.208 176.094 -0.004 0.000 1.045 169 V CA -0.478 61.819 62.300 -0.005 0.000 0.938 169 V CB 1.208 33.028 31.823 -0.005 0.000 0.986 169 V HN 0.645 nan 8.190 nan 0.000 0.467 170 L N 4.095 125.315 121.223 -0.004 0.000 1.960 170 L HA 0.179 4.519 4.340 0.000 0.000 0.209 170 L C 1.349 178.218 176.870 -0.001 0.000 1.090 170 L CA 1.594 56.433 54.840 -0.002 0.000 0.759 170 L CB -0.365 41.693 42.059 -0.001 0.000 0.892 170 L HN 0.597 nan 8.230 nan 0.000 0.436 171 R N -0.987 119.511 120.500 -0.002 0.000 2.930 171 R HA 0.629 4.969 4.340 0.000 0.000 0.257 171 R C -1.681 174.613 176.300 -0.010 0.000 1.107 171 R CA -0.865 55.233 56.100 -0.004 0.000 0.999 171 R CB 1.812 32.111 30.300 -0.002 0.000 1.209 171 R HN 0.064 nan 8.270 nan 0.000 0.486 172 I N 3.700 124.262 120.570 -0.014 0.000 2.476 172 I HA 0.328 4.498 4.170 0.000 0.000 0.281 172 I C -0.808 175.286 176.117 -0.039 0.000 1.040 172 I CA -0.576 60.711 61.300 -0.022 0.000 1.094 172 I CB 1.136 39.130 38.000 -0.010 0.000 1.219 172 I HN 0.590 nan 8.210 nan 0.000 0.450 173 I N 4.168 124.702 120.570 -0.061 0.000 2.947 173 I HA 0.596 4.766 4.170 0.000 0.000 0.314 173 I C -0.576 175.464 176.117 -0.128 0.000 1.028 173 I CA -0.855 60.390 61.300 -0.091 0.000 1.077 173 I CB 1.596 39.534 38.000 -0.103 0.000 1.274 173 I HN 0.402 nan 8.210 nan 0.000 0.485 174 N N 2.323 120.931 118.700 -0.154 0.000 2.514 174 N HA 0.081 4.821 4.740 0.000 0.000 0.277 174 N C 0.208 175.615 175.510 -0.172 0.000 1.126 174 N CA -0.161 52.785 53.050 -0.173 0.000 0.978 174 N CB 1.730 40.123 38.487 -0.155 0.000 1.106 174 N HN 0.696 nan 8.380 nan 0.000 0.461 175 E N 2.226 122.326 120.200 -0.166 0.000 2.031 175 E HA -0.134 4.216 4.350 0.000 0.000 0.193 175 E C -0.744 175.805 176.600 -0.085 0.000 0.994 175 E CA 1.139 57.469 56.400 -0.117 0.000 0.800 175 E CB -0.569 29.061 29.700 -0.117 0.000 0.752 175 E HN 0.535 nan 8.360 nan 0.000 0.447 176 P HA -0.181 nan 4.420 nan 0.000 0.216 176 P C 1.289 178.542 177.300 -0.079 0.000 1.153 176 P CA 1.559 64.630 63.100 -0.049 0.000 0.858 176 P CB -0.168 31.512 31.700 -0.034 0.000 0.789 177 T N 0.440 114.869 114.554 -0.210 0.000 2.622 177 T HA -0.172 4.178 4.350 0.000 0.000 0.266 177 T C 2.043 176.556 174.700 -0.312 0.000 1.047 177 T CA 2.086 63.885 62.100 -0.502 0.000 1.159 177 T CB -1.115 67.281 68.868 -0.786 0.000 0.863 177 T HN 0.097 nan 8.240 nan 0.000 0.422 178 A N 1.710 124.419 122.820 -0.185 0.000 1.915 178 A HA -0.128 4.192 4.320 0.000 0.000 0.220 178 A C 2.649 180.263 177.584 0.050 0.000 1.198 178 A CA 2.525 54.531 52.037 -0.052 0.000 0.647 178 A CB -1.352 17.631 19.000 -0.027 0.000 0.825 178 A HN 0.575 nan 8.150 nan 0.000 0.456 179 A N -0.445 122.412 122.820 0.062 0.000 1.865 179 A HA 0.106 4.426 4.320 0.000 0.000 0.217 179 A C 2.582 180.303 177.584 0.229 0.000 1.191 179 A CA 2.576 54.701 52.037 0.146 0.000 0.623 179 A CB -1.239 17.831 19.000 0.116 0.000 0.826 179 A HN 1.307 nan 8.150 nan 0.000 0.444 180 A N -0.057 122.886 122.820 0.205 0.000 1.908 180 A HA -0.142 4.178 4.320 0.000 0.000 0.218 180 A C 2.097 179.882 177.584 0.335 0.000 1.181 180 A CA 1.722 53.938 52.037 0.298 0.000 0.627 180 A CB -0.722 18.568 19.000 0.484 0.000 0.818 180 A HN 0.555 nan 8.150 nan 0.000 0.445 181 I N -0.349 120.411 120.570 0.316 0.000 2.394 181 I HA -0.211 3.959 4.170 0.000 0.000 0.251 181 I C 2.906 179.147 176.117 0.206 0.000 1.136 181 I CA 0.785 62.250 61.300 0.275 0.000 1.425 181 I CB -0.464 37.659 38.000 0.205 0.000 1.079 181 I HN 0.332 nan 8.210 nan 0.000 0.425 182 A N 0.864 123.801 122.820 0.196 0.000 1.873 182 A HA -0.255 4.066 4.320 0.000 0.000 0.218 182 A C 2.080 179.607 177.584 -0.095 0.000 1.193 182 A CA 1.800 53.903 52.037 0.109 0.000 0.629 182 A CB -1.217 17.738 19.000 -0.076 0.000 0.826 182 A HN 0.483 nan 8.150 nan 0.000 0.447 183 Y N -0.625 119.667 120.300 -0.014 0.000 2.583 183 Y HA 0.277 4.827 4.550 0.000 0.000 0.293 183 Y C 1.867 177.774 175.900 0.011 0.000 1.157 183 Y CA 0.535 58.615 58.100 -0.033 0.000 1.315 183 Y CB -0.205 38.233 38.460 -0.038 0.000 1.021 183 Y HN 0.508 nan 8.280 nan 0.000 0.536 184 G N 0.529 109.423 108.800 0.156 0.000 2.198 184 G HA2 -0.307 3.653 3.960 0.000 0.000 0.260 184 G HA3 -0.307 3.653 3.960 0.000 0.000 0.260 184 G C 0.775 175.733 174.900 0.098 0.000 1.025 184 G CA 0.439 45.606 45.100 0.112 0.000 0.769 184 G HN 0.477 nan 8.290 nan 0.000 0.507 185 L N 0.229 121.528 121.223 0.127 0.000 2.549 185 L HA 0.018 4.358 4.340 0.000 0.000 0.230 185 L C 2.474 179.331 176.870 -0.023 0.000 1.162 185 L CA 1.516 56.395 54.840 0.063 0.000 0.834 185 L CB -0.264 41.843 42.059 0.081 0.000 0.947 185 L HN 0.592 nan 8.230 nan 0.000 0.452 186 D N -0.474 119.908 120.400 -0.031 0.000 2.324 186 D HA -0.103 4.537 4.640 0.000 0.000 0.212 186 D C 1.002 177.268 176.300 -0.057 0.000 0.984 186 D CA 0.011 53.926 54.000 -0.141 0.000 0.885 186 D CB 0.051 40.734 40.800 -0.194 0.000 0.996 186 D HN 0.025 nan 8.370 nan 0.000 0.505 187 K N 1.833 122.233 120.400 -0.000 0.000 2.245 187 K HA 0.003 4.323 4.320 0.000 0.000 0.281 187 K C 0.355 176.950 176.600 -0.009 0.000 1.079 187 K CA 0.014 56.304 56.287 0.005 0.000 1.000 187 K CB 0.307 32.821 32.500 0.023 0.000 1.038 187 K HN 0.066 nan 8.250 nan 0.000 0.430 188 K N 1.928 122.314 120.400 -0.024 0.000 2.312 188 K HA 0.288 4.608 4.320 0.000 0.000 0.236 188 K C -0.150 176.433 176.600 -0.028 0.000 1.079 188 K CA -0.565 55.703 56.287 -0.032 0.000 0.900 188 K CB 1.378 33.846 32.500 -0.053 0.000 1.297 188 K HN 0.178 nan 8.250 nan 0.000 0.498 189 V N -0.148 119.744 119.914 -0.036 0.000 2.993 189 V HA 0.412 4.532 4.120 0.000 0.000 0.377 189 V C 0.040 176.113 176.094 -0.036 0.000 1.318 189 V CA -0.413 61.866 62.300 -0.034 0.000 1.312 189 V CB -0.997 30.806 31.823 -0.033 0.000 1.342 189 V HN 0.916 nan 8.190 nan 0.000 0.544 190 R N -0.573 119.907 120.500 -0.034 0.000 3.531 190 R HA -0.147 4.193 4.340 0.000 0.000 0.280 190 R C 0.366 176.647 176.300 -0.033 0.000 1.130 190 R CA 0.808 56.890 56.100 -0.030 0.000 0.757 190 R CB -1.885 28.401 30.300 -0.023 0.000 1.218 190 R HN 1.046 nan 8.270 nan 0.000 0.454 191 A N 0.463 123.259 122.820 -0.040 0.000 2.548 191 A HA 0.649 4.969 4.320 0.000 0.000 0.262 191 A C -0.435 177.137 177.584 -0.021 0.000 1.271 191 A CA -0.505 51.509 52.037 -0.039 0.000 0.839 191 A CB 1.088 20.045 19.000 -0.072 0.000 1.381 191 A HN 0.273 nan 8.150 nan 0.000 0.468 192 E N -0.011 120.192 120.200 0.004 0.000 2.250 192 E HA 0.558 4.908 4.350 0.000 0.000 0.269 192 E C -0.768 175.892 176.600 0.100 0.000 1.018 192 E CA -0.554 55.866 56.400 0.032 0.000 0.873 192 E CB 0.831 30.558 29.700 0.044 0.000 1.134 192 E HN 0.361 nan 8.360 nan 0.000 0.403 193 R N 2.799 123.341 120.500 0.071 0.000 2.480 193 R HA 0.424 4.764 4.340 0.000 0.000 0.306 193 R C -1.305 175.002 176.300 0.012 0.000 0.958 193 R CA -0.960 55.210 56.100 0.117 0.000 0.861 193 R CB 1.183 31.489 30.300 0.010 0.000 1.171 193 R HN 0.585 nan 8.270 nan 0.000 0.445 194 N N 2.082 120.724 118.700 -0.097 0.000 2.479 194 N HA 0.353 5.093 4.740 0.000 0.000 0.261 194 N C -0.757 174.633 175.510 -0.200 0.000 0.979 194 N CA -0.362 52.555 53.050 -0.221 0.000 0.930 194 N CB 2.352 40.612 38.487 -0.378 0.000 1.172 194 N HN 0.132 nan 8.380 nan 0.000 0.499 195 V N 2.038 121.896 119.914 -0.093 0.000 2.864 195 V HA 0.527 4.647 4.120 0.000 0.000 0.314 195 V C -0.172 175.890 176.094 -0.053 0.000 1.073 195 V CA -0.904 61.356 62.300 -0.067 0.000 0.956 195 V CB 2.719 34.544 31.823 0.004 0.000 1.023 195 V HN 0.466 nan 8.190 nan 0.000 0.435 196 L N 3.590 124.772 121.223 -0.069 0.000 2.362 196 L HA 0.676 5.016 4.340 0.000 0.000 0.275 196 L C -1.504 175.380 176.870 0.025 0.000 0.998 196 L CA -0.576 54.253 54.840 -0.018 0.000 0.820 196 L CB 1.747 43.786 42.059 -0.033 0.000 1.270 196 L HN 0.528 nan 8.230 nan 0.000 0.415 197 I N 4.604 125.205 120.570 0.053 0.000 2.378 197 I HA 0.311 4.481 4.170 0.000 0.000 0.291 197 I C -0.967 175.220 176.117 0.116 0.000 0.992 197 I CA 0.030 61.374 61.300 0.072 0.000 1.154 197 I CB 1.581 39.604 38.000 0.038 0.000 1.315 197 I HN 0.337 nan 8.210 nan 0.000 0.448 198 F N 5.788 125.729 119.950 -0.015 0.000 2.434 198 F HA 0.468 4.995 4.527 0.000 0.000 0.367 198 F C -0.315 175.511 175.800 0.043 0.000 1.093 198 F CA -0.665 57.331 58.000 -0.006 0.000 1.085 198 F CB 0.563 39.607 39.000 0.073 0.000 1.322 198 F HN 0.417 nan 8.300 nan 0.000 0.452 199 D N 4.221 124.651 120.400 0.049 0.000 2.210 199 D HA 0.437 5.077 4.640 0.000 0.000 0.249 199 D C -1.297 175.094 176.300 0.152 0.000 1.062 199 D CA -0.056 54.016 54.000 0.119 0.000 0.891 199 D CB 1.466 42.295 40.800 0.047 0.000 1.186 199 D HN 0.438 nan 8.370 nan 0.000 0.432 200 L N 3.466 124.884 121.223 0.326 0.000 2.454 200 L HA 0.571 4.911 4.340 0.000 0.000 0.258 200 L C 0.317 177.371 176.870 0.308 0.000 1.025 200 L CA -0.325 54.763 54.840 0.413 0.000 0.901 200 L CB 0.762 43.111 42.059 0.484 0.000 1.210 200 L HN 0.442 nan 8.230 nan 0.000 0.457 201 G N 2.183 111.133 108.800 0.250 0.000 2.522 201 G HA2 0.308 4.268 3.960 0.000 0.000 0.223 201 G HA3 0.308 4.268 3.960 0.000 0.000 0.223 201 G C 0.631 175.667 174.900 0.227 0.000 1.565 201 G CA 0.147 45.373 45.100 0.210 0.000 1.053 201 G HN 0.820 nan 8.290 nan 0.000 0.547 202 G N -2.035 106.896 108.800 0.218 0.000 3.044 202 G HA2 0.420 4.380 3.960 0.000 0.000 0.223 202 G HA3 0.420 4.380 3.960 0.000 0.000 0.223 202 G C 0.836 175.847 174.900 0.185 0.000 1.123 202 G CA 1.169 46.410 45.100 0.234 0.000 0.765 202 G HN 1.224 nan 8.290 nan 0.000 0.546 203 G N -0.341 108.554 108.800 0.158 0.000 2.818 203 G HA2 0.286 4.246 3.960 0.000 0.000 0.170 203 G HA3 0.286 4.246 3.960 0.000 0.000 0.170 203 G C 0.245 175.204 174.900 0.099 0.000 1.345 203 G CA 0.775 45.949 45.100 0.124 0.000 0.861 203 G HN 0.643 nan 8.290 nan 0.000 0.936 204 T N -1.467 113.163 114.554 0.126 0.000 2.848 204 T HA 0.642 4.992 4.350 0.000 0.000 0.285 204 T C -1.569 173.239 174.700 0.181 0.000 0.995 204 T CA -0.792 61.380 62.100 0.118 0.000 0.970 204 T CB 2.407 71.352 68.868 0.128 0.000 0.976 204 T HN 0.046 nan 8.240 nan 0.000 0.441 205 F N 2.969 122.883 119.950 -0.060 0.000 2.334 205 F HA 0.473 5.000 4.527 0.000 0.000 0.367 205 F C -0.651 175.077 175.800 -0.121 0.000 1.115 205 F CA -1.485 56.450 58.000 -0.107 0.000 1.116 205 F CB 0.381 39.297 39.000 -0.140 0.000 1.230 205 F HN 0.590 nan 8.300 nan 0.000 0.484 206 D N 4.825 125.020 120.400 -0.341 0.000 2.308 206 D HA 0.346 4.986 4.640 0.000 0.000 0.242 206 D C -1.094 174.884 176.300 -0.537 0.000 1.059 206 D CA -0.017 53.778 54.000 -0.341 0.000 0.830 206 D CB 2.759 43.521 40.800 -0.063 0.000 1.161 206 D HN 0.349 nan 8.370 nan 0.000 0.494 207 V N 1.780 121.394 119.914 -0.499 0.000 2.604 207 V HA 0.638 4.758 4.120 0.000 0.000 0.305 207 V C -1.035 174.957 176.094 -0.170 0.000 1.043 207 V CA -0.163 61.902 62.300 -0.392 0.000 0.888 207 V CB 1.874 33.372 31.823 -0.542 0.000 0.995 207 V HN 0.580 nan 8.190 nan 0.000 0.429 208 S N 6.433 122.083 115.700 -0.083 0.000 2.540 208 S HA 0.687 5.157 4.470 0.000 0.000 0.275 208 S C -1.043 173.559 174.600 0.004 0.000 1.123 208 S CA -0.422 57.762 58.200 -0.028 0.000 0.907 208 S CB 1.828 65.020 63.200 -0.013 0.000 1.081 208 S HN 0.828 nan 8.310 nan 0.000 0.476 209 I N 2.598 123.176 120.570 0.013 0.000 2.439 209 I HA 0.492 4.662 4.170 0.000 0.000 0.285 209 I C -1.621 174.513 176.117 0.028 0.000 1.021 209 I CA -0.685 60.625 61.300 0.018 0.000 1.091 209 I CB 0.602 38.612 38.000 0.017 0.000 1.242 209 I HN 0.625 nan 8.210 nan 0.000 0.439 210 L N 7.082 128.330 121.223 0.042 0.000 2.282 210 L HA 0.513 4.853 4.340 0.000 0.000 0.288 210 L C -0.255 176.643 176.870 0.047 0.000 1.033 210 L CA -0.454 54.437 54.840 0.085 0.000 0.807 210 L CB 1.568 43.730 42.059 0.172 0.000 1.209 210 L HN 0.509 nan 8.230 nan 0.000 0.423 211 T N 1.167 115.751 114.554 0.049 0.000 2.756 211 T HA 0.242 4.592 4.350 0.000 0.000 0.290 211 T C 0.091 174.776 174.700 -0.025 0.000 0.985 211 T CA -0.341 61.761 62.100 0.004 0.000 0.955 211 T CB 1.047 69.918 68.868 0.006 0.000 0.930 211 T HN 0.416 nan 8.240 nan 0.000 0.451 212 T N 3.736 118.232 114.554 -0.098 0.000 2.738 212 T HA 0.271 4.621 4.350 0.000 0.000 0.298 212 T C 0.389 175.027 174.700 -0.103 0.000 0.962 212 T CA -0.626 61.355 62.100 -0.199 0.000 0.972 212 T CB 0.293 68.952 68.868 -0.348 0.000 0.928 212 T HN 0.677 nan 8.240 nan 0.000 0.474 213 E N 3.734 123.887 120.200 -0.078 0.000 2.167 213 E HA 0.334 4.684 4.350 0.000 0.000 0.247 213 E C -0.543 176.029 176.600 -0.047 0.000 0.961 213 E CA -0.696 55.679 56.400 -0.042 0.000 0.797 213 E CB 0.009 29.701 29.700 -0.014 0.000 1.182 213 E HN 0.529 nan 8.360 nan 0.000 0.437 214 D N 3.752 124.118 120.400 -0.057 0.000 3.763 214 D HA -0.190 4.450 4.640 0.000 0.000 0.232 214 D C 0.946 177.210 176.300 -0.060 0.000 1.108 214 D CA 2.059 56.028 54.000 -0.052 0.000 1.117 214 D CB -0.964 39.819 40.800 -0.028 0.000 0.846 214 D HN 1.036 nan 8.370 nan 0.000 0.405 215 G N 2.269 111.012 108.800 -0.096 0.000 2.377 215 G HA2 -0.343 3.617 3.960 0.000 0.000 0.250 215 G HA3 -0.343 3.617 3.960 0.000 0.000 0.250 215 G C 0.627 175.461 174.900 -0.111 0.000 1.039 215 G CA 0.313 45.360 45.100 -0.089 0.000 0.625 215 G HN 1.097 nan 8.290 nan 0.000 0.526 216 I N 0.612 121.124 120.570 -0.096 0.000 2.460 216 I HA 0.711 4.881 4.170 0.000 0.000 0.298 216 I C -0.133 175.926 176.117 -0.096 0.000 0.989 216 I CA -1.477 59.806 61.300 -0.028 0.000 1.173 216 I CB 0.735 38.759 38.000 0.040 0.000 1.338 216 I HN -0.029 nan 8.210 nan 0.000 0.456 217 F N 5.277 125.238 119.950 0.018 0.000 2.371 217 F HA 0.472 4.999 4.527 0.000 0.000 0.329 217 F C 0.349 176.158 175.800 0.014 0.000 1.107 217 F CA -0.192 57.817 58.000 0.016 0.000 1.137 217 F CB 0.929 39.938 39.000 0.016 0.000 1.214 217 F HN 0.407 nan 8.300 nan 0.000 0.536 218 E N 0.834 121.157 120.200 0.205 0.000 2.292 218 E HA 0.384 4.734 4.350 0.000 0.000 0.272 218 E C -1.733 174.941 176.600 0.124 0.000 0.881 218 E CA -0.822 55.657 56.400 0.133 0.000 0.754 218 E CB 2.605 32.351 29.700 0.076 0.000 1.201 218 E HN 0.450 nan 8.360 nan 0.000 0.425 219 V N 5.576 125.543 119.914 0.089 0.000 2.356 219 V HA 0.115 4.235 4.120 0.000 0.000 0.258 219 V C 0.807 176.931 176.094 0.050 0.000 1.065 219 V CA 0.205 62.544 62.300 0.065 0.000 0.935 219 V CB 0.783 32.630 31.823 0.040 0.000 1.061 219 V HN 0.708 nan 8.190 nan 0.000 0.484 220 K N 4.800 125.228 120.400 0.047 0.000 1.975 220 K HA 0.096 4.416 4.320 0.000 0.000 0.217 220 K C 0.601 177.218 176.600 0.028 0.000 1.037 220 K CA 1.590 57.898 56.287 0.034 0.000 0.971 220 K CB -0.039 32.478 32.500 0.029 0.000 0.749 220 K HN 0.829 nan 8.250 nan 0.000 0.444 221 S N -0.813 114.901 115.700 0.022 0.000 2.548 221 S HA 0.513 4.983 4.470 0.000 0.000 0.276 221 S C -0.498 174.105 174.600 0.005 0.000 1.129 221 S CA -0.714 57.495 58.200 0.015 0.000 0.931 221 S CB 1.531 64.739 63.200 0.014 0.000 1.068 221 S HN 0.387 nan 8.310 nan 0.000 0.480 222 T N -0.326 114.230 114.554 0.003 0.000 2.923 222 T HA 0.973 5.323 4.350 0.000 0.000 0.281 222 T C 0.082 174.750 174.700 -0.054 0.000 0.995 222 T CA -0.440 61.652 62.100 -0.015 0.000 0.985 222 T CB 1.252 70.139 68.868 0.032 0.000 1.114 222 T HN 2.013 nan 8.240 nan 0.000 0.548 223 A N -0.960 121.795 122.820 -0.109 0.000 2.522 223 A HA 0.877 5.197 4.320 0.000 0.000 0.291 223 A C -0.127 177.318 177.584 -0.232 0.000 1.039 223 A CA -0.256 51.696 52.037 -0.143 0.000 0.643 223 A CB 0.640 19.575 19.000 -0.109 0.000 1.310 223 A HN 2.410 nan 8.150 nan 0.000 0.436 224 G N -0.473 108.220 108.800 -0.177 0.000 2.369 224 G HA2 0.475 4.435 3.960 0.000 0.000 0.307 224 G HA3 0.475 4.435 3.960 0.000 0.000 0.307 224 G C -2.125 172.749 174.900 -0.044 0.000 1.327 224 G CA -0.034 44.980 45.100 -0.145 0.000 0.963 224 G HN 1.085 nan 8.290 nan 0.000 0.590 225 D N 0.183 120.631 120.400 0.080 0.000 2.329 225 D HA 0.490 5.130 4.640 0.000 0.000 0.232 225 D C 1.761 178.014 176.300 -0.078 0.000 1.088 225 D CA 0.370 54.368 54.000 -0.003 0.000 0.835 225 D CB 1.488 42.309 40.800 0.036 0.000 1.078 225 D HN 0.626 nan 8.370 nan 0.000 0.495 226 T N 1.058 115.460 114.554 -0.254 0.000 3.160 226 T HA -0.051 4.299 4.350 0.000 0.000 0.257 226 T C 0.612 175.006 174.700 -0.509 0.000 1.147 226 T CA 0.767 62.627 62.100 -0.402 0.000 1.064 226 T CB -0.100 68.410 68.868 -0.596 0.000 0.949 226 T HN 0.408 nan 8.240 nan 0.000 0.526 227 H N -0.105 118.931 119.070 -0.056 0.000 2.885 227 H HA 0.423 4.979 4.556 0.000 0.000 0.254 227 H C -0.158 175.108 175.328 -0.104 0.000 1.185 227 H CA -0.574 55.422 56.048 -0.086 0.000 1.029 227 H CB 0.326 30.010 29.762 -0.130 0.000 1.743 227 H HN 0.431 nan 8.280 nan 0.000 0.632 228 L N 0.175 121.386 121.223 -0.020 0.000 2.329 228 L HA 0.754 5.094 4.340 0.000 0.000 0.279 228 L C -0.101 176.683 176.870 -0.142 0.000 1.014 228 L CA -0.185 54.582 54.840 -0.122 0.000 0.814 228 L CB 1.588 43.571 42.059 -0.127 0.000 1.257 228 L HN 0.267 nan 8.230 nan 0.000 0.424 229 G N 2.036 110.622 108.800 -0.357 0.000 2.336 229 G HA2 0.246 4.206 3.960 0.000 0.000 0.286 229 G HA3 0.246 4.206 3.960 0.000 0.000 0.286 229 G C 0.216 174.777 174.900 -0.565 0.000 1.269 229 G CA -0.138 44.795 45.100 -0.279 0.000 0.873 229 G HN 0.864 nan 8.290 nan 0.000 0.494 230 G N -0.305 108.475 108.800 -0.032 0.000 2.459 230 G HA2 -0.068 3.892 3.960 0.000 0.000 0.217 230 G HA3 -0.068 3.892 3.960 0.000 0.000 0.217 230 G C 1.294 176.263 174.900 0.115 0.000 1.183 230 G CA 1.849 47.086 45.100 0.229 0.000 0.776 230 G HN 0.680 nan 8.290 nan 0.000 0.552 231 E N 0.424 120.662 120.200 0.062 0.000 2.077 231 E HA -0.117 4.233 4.350 0.000 0.000 0.193 231 E C 2.169 178.770 176.600 0.003 0.000 0.989 231 E CA 0.949 57.401 56.400 0.086 0.000 0.800 231 E CB -0.100 29.677 29.700 0.129 0.000 0.746 231 E HN 0.345 nan 8.360 nan 0.000 0.452 232 D N 0.125 120.429 120.400 -0.160 0.000 2.149 232 D HA -0.182 4.458 4.640 0.000 0.000 0.194 232 D C 1.765 177.975 176.300 -0.150 0.000 1.001 232 D CA 1.137 55.003 54.000 -0.223 0.000 0.849 232 D CB -0.149 40.405 40.800 -0.410 0.000 0.939 232 D HN 0.131 nan 8.370 nan 0.000 0.449 233 F N 1.644 121.609 119.950 0.025 0.000 2.134 233 F HA -0.117 4.410 4.527 0.000 0.000 0.299 233 F C 2.198 178.070 175.800 0.121 0.000 1.097 233 F CA 0.772 58.786 58.000 0.023 0.000 1.264 233 F CB -0.838 38.236 39.000 0.123 0.000 1.001 233 F HN -0.125 nan 8.300 nan 0.000 0.479 234 D N -0.126 120.460 120.400 0.310 0.000 2.117 234 D HA -0.147 4.493 4.640 0.000 0.000 0.198 234 D C 1.882 178.289 176.300 0.179 0.000 0.982 234 D CA 1.113 55.255 54.000 0.236 0.000 0.828 234 D CB -0.642 40.263 40.800 0.176 0.000 0.967 234 D HN 0.128 nan 8.370 nan 0.000 0.464 235 N N 0.635 119.410 118.700 0.126 0.000 2.104 235 N HA -0.123 4.617 4.740 0.000 0.000 0.190 235 N C 1.697 177.274 175.510 0.112 0.000 1.024 235 N CA 0.729 53.835 53.050 0.094 0.000 0.853 235 N CB -0.107 38.409 38.487 0.048 0.000 1.008 235 N HN 0.120 nan 8.380 nan 0.000 0.424 236 R N 0.526 121.092 120.500 0.110 0.000 2.081 236 R HA 0.028 4.368 4.340 0.000 0.000 0.235 236 R C 2.213 178.637 176.300 0.207 0.000 1.131 236 R CA 0.872 57.036 56.100 0.106 0.000 0.960 236 R CB -0.609 29.705 30.300 0.024 0.000 0.856 236 R HN 0.408 nan 8.270 nan 0.000 0.436 237 M N 0.078 119.847 119.600 0.283 0.000 2.059 237 M HA -0.146 4.334 4.480 0.000 0.000 0.259 237 M C 2.382 178.965 176.300 0.471 0.000 1.072 237 M CA 1.548 57.114 55.300 0.444 0.000 1.117 237 M CB -0.541 32.314 32.600 0.425 0.000 1.320 237 M HN -0.137 nan 8.290 nan 0.000 0.408 238 V N 1.106 121.184 119.914 0.273 0.000 2.370 238 V HA -0.298 3.822 4.120 0.000 0.000 0.252 238 V C 1.716 177.933 176.094 0.206 0.000 1.068 238 V CA 2.123 64.541 62.300 0.197 0.000 1.061 238 V CB -1.167 30.716 31.823 0.101 0.000 0.656 238 V HN 0.489 nan 8.190 nan 0.000 0.455 239 N N -1.005 117.809 118.700 0.191 0.000 2.331 239 N HA -0.110 4.630 4.740 0.000 0.000 0.180 239 N C 1.736 177.345 175.510 0.166 0.000 1.019 239 N CA 1.118 54.251 53.050 0.138 0.000 0.881 239 N CB -0.300 38.248 38.487 0.101 0.000 0.972 239 N HN 0.739 nan 8.380 nan 0.000 0.435 240 H N -0.754 118.424 119.070 0.180 0.000 2.317 240 H HA 0.092 4.648 4.556 0.000 0.000 0.304 240 H C 1.357 176.757 175.328 0.120 0.000 1.067 240 H CA 1.548 57.661 56.048 0.110 0.000 1.352 240 H CB -0.254 29.536 29.762 0.047 0.000 1.398 240 H HN 0.132 nan 8.280 nan 0.000 0.510 241 F N -0.109 119.962 119.950 0.201 0.000 2.234 241 F HA -0.140 4.387 4.527 0.000 0.000 0.299 241 F C 2.332 178.191 175.800 0.098 0.000 1.087 241 F CA 0.237 58.389 58.000 0.253 0.000 1.340 241 F CB -0.129 39.117 39.000 0.411 0.000 1.031 241 F HN 0.253 nan 8.300 nan 0.000 0.500 242 I N 0.267 120.959 120.570 0.203 0.000 2.248 242 I HA -0.334 3.836 4.170 0.000 0.000 0.248 242 I C 2.544 178.689 176.117 0.047 0.000 1.107 242 I CA 1.636 62.964 61.300 0.047 0.000 1.373 242 I CB -1.392 36.616 38.000 0.013 0.000 1.055 242 I HN 0.120 nan 8.210 nan 0.000 0.418 243 A N -0.075 122.741 122.820 -0.008 0.000 1.855 243 A HA -0.206 4.114 4.320 0.000 0.000 0.213 243 A C 2.347 179.902 177.584 -0.047 0.000 1.195 243 A CA 1.375 53.375 52.037 -0.061 0.000 0.610 243 A CB -0.684 18.223 19.000 -0.155 0.000 0.837 243 A HN 0.445 nan 8.150 nan 0.000 0.444 244 E N -1.078 119.058 120.200 -0.106 0.000 2.070 244 E HA -0.251 4.099 4.350 0.000 0.000 0.197 244 E C 1.826 178.529 176.600 0.172 0.000 1.004 244 E CA 1.736 58.137 56.400 0.002 0.000 0.805 244 E CB -0.296 29.411 29.700 0.012 0.000 0.744 244 E HN 0.578 nan 8.360 nan 0.000 0.451 245 F N 1.640 121.631 119.950 0.069 0.000 2.113 245 F HA -0.133 4.394 4.527 0.000 0.000 0.297 245 F C 2.368 178.184 175.800 0.026 0.000 1.103 245 F CA 1.929 59.918 58.000 -0.018 0.000 1.248 245 F CB -0.228 38.426 39.000 -0.577 0.000 0.999 245 F HN -0.127 nan 8.300 nan 0.000 0.475 246 K N 0.251 120.763 120.400 0.186 0.000 2.113 246 K HA -0.279 4.041 4.320 0.000 0.000 0.208 246 K C 2.389 178.978 176.600 -0.020 0.000 1.047 246 K CA 1.815 58.154 56.287 0.086 0.000 0.928 246 K CB -0.269 32.283 32.500 0.086 0.000 0.716 246 K HN 0.248 nan 8.250 nan 0.000 0.446 247 R N 0.519 121.006 120.500 -0.022 0.000 2.193 247 R HA -0.002 4.338 4.340 0.000 0.000 0.213 247 R C 1.736 177.987 176.300 -0.081 0.000 1.055 247 R CA 1.068 57.143 56.100 -0.042 0.000 0.995 247 R CB 0.215 30.496 30.300 -0.032 0.000 0.893 247 R HN 0.111 nan 8.270 nan 0.000 0.459 248 K N -1.196 119.132 120.400 -0.120 0.000 2.116 248 K HA -0.049 4.271 4.320 0.000 0.000 0.203 248 K C 1.404 177.747 176.600 -0.428 0.000 1.052 248 K CA 0.976 57.125 56.287 -0.230 0.000 0.952 248 K CB 0.099 32.483 32.500 -0.194 0.000 0.729 248 K HN 0.394 nan 8.250 nan 0.000 0.446 249 H N -0.045 118.836 119.070 -0.315 0.000 2.639 249 H HA 0.177 4.733 4.556 0.000 0.000 0.267 249 H C -0.038 175.197 175.328 -0.156 0.000 0.958 249 H CA 0.263 56.146 56.048 -0.274 0.000 1.221 249 H CB 0.684 30.167 29.762 -0.464 0.000 1.446 249 H HN -0.003 nan 8.280 nan 0.000 0.512 250 K N 1.306 121.684 120.400 -0.038 0.000 3.150 250 K HA -0.164 4.156 4.320 0.000 0.000 0.267 250 K C -0.738 175.877 176.600 0.026 0.000 1.028 250 K CA 0.492 56.773 56.287 -0.009 0.000 0.753 250 K CB -0.958 31.534 32.500 -0.012 0.000 1.288 250 K HN 0.343 nan 8.250 nan 0.000 0.473 251 K N 1.222 121.647 120.400 0.041 0.000 2.579 251 K HA 0.151 4.471 4.320 0.000 0.000 0.250 251 K C -1.001 175.714 176.600 0.191 0.000 0.952 251 K CA -0.856 55.508 56.287 0.127 0.000 0.857 251 K CB 1.629 34.225 32.500 0.162 0.000 1.123 251 K HN 0.096 nan 8.250 nan 0.000 0.433 252 D N 2.481 122.961 120.400 0.132 0.000 2.351 252 D HA 0.039 4.679 4.640 0.000 0.000 0.251 252 D C 0.578 176.849 176.300 -0.048 0.000 1.137 252 D CA -0.230 53.810 54.000 0.066 0.000 0.879 252 D CB 0.849 41.664 40.800 0.024 0.000 1.181 252 D HN 0.396 nan 8.370 nan 0.000 0.448 253 I N 2.770 123.204 120.570 -0.226 0.000 3.081 253 I HA 0.010 4.180 4.170 0.000 0.000 0.274 253 I C 1.884 177.755 176.117 -0.410 0.000 1.178 253 I CA 0.730 61.624 61.300 -0.675 0.000 1.460 253 I CB -0.687 36.774 38.000 -0.898 0.000 1.137 253 I HN 0.564 nan 8.210 nan 0.000 0.443 254 S N 0.896 116.463 115.700 -0.222 0.000 2.426 254 S HA -0.317 4.153 4.470 0.000 0.000 0.332 254 S C 1.294 175.817 174.600 -0.129 0.000 1.213 254 S CA 2.236 60.352 58.200 -0.140 0.000 1.436 254 S CB -0.618 62.535 63.200 -0.078 0.000 1.351 254 S HN 0.572 nan 8.310 nan 0.000 0.474 255 E N 1.993 122.134 120.200 -0.098 0.000 2.888 255 E HA 0.076 4.426 4.350 0.000 0.000 0.271 255 E C -0.067 176.495 176.600 -0.063 0.000 1.527 255 E CA 0.033 56.396 56.400 -0.063 0.000 1.700 255 E CB -0.995 28.686 29.700 -0.032 0.000 1.410 255 E HN 0.309 nan 8.360 nan 0.000 0.445 256 N N 1.510 120.144 118.700 -0.110 0.000 2.682 256 N HA 0.061 4.801 4.740 0.000 0.000 0.252 256 N C 0.743 176.212 175.510 -0.068 0.000 1.081 256 N CA -0.193 52.808 53.050 -0.081 0.000 0.844 256 N CB 0.575 38.974 38.487 -0.146 0.000 1.167 256 N HN -0.059 nan 8.380 nan 0.000 0.523 257 K N 1.650 122.033 120.400 -0.028 0.000 2.077 257 K HA -0.236 4.084 4.320 0.000 0.000 0.213 257 K C 1.354 177.941 176.600 -0.022 0.000 1.051 257 K CA 1.777 58.055 56.287 -0.015 0.000 0.929 257 K CB 0.184 32.690 32.500 0.009 0.000 0.715 257 K HN 0.512 nan 8.250 nan 0.000 0.451 258 R N 0.596 121.086 120.500 -0.016 0.000 2.055 258 R HA 0.074 4.414 4.340 0.000 0.000 0.226 258 R C 2.486 178.760 176.300 -0.044 0.000 1.135 258 R CA 0.966 57.055 56.100 -0.019 0.000 0.959 258 R CB -0.718 29.581 30.300 -0.001 0.000 0.854 258 R HN 0.122 nan 8.270 nan 0.000 0.431 259 A N 1.533 124.321 122.820 -0.054 0.000 1.927 259 A HA -0.185 4.135 4.320 0.000 0.000 0.220 259 A C 2.441 179.931 177.584 -0.157 0.000 1.185 259 A CA 1.931 53.902 52.037 -0.111 0.000 0.639 259 A CB -0.962 17.934 19.000 -0.173 0.000 0.820 259 A HN 0.142 nan 8.150 nan 0.000 0.451 260 V N 0.210 120.038 119.914 -0.143 0.000 2.231 260 V HA -0.332 3.788 4.120 0.000 0.000 0.248 260 V C 2.813 178.860 176.094 -0.079 0.000 1.054 260 V CA 2.466 64.697 62.300 -0.114 0.000 1.015 260 V CB -0.772 31.004 31.823 -0.078 0.000 0.638 260 V HN 0.537 nan 8.190 nan 0.000 0.444 261 R N 0.019 120.484 120.500 -0.058 0.000 2.083 261 R HA -0.108 4.232 4.340 0.000 0.000 0.237 261 R C 2.261 178.527 176.300 -0.057 0.000 1.137 261 R CA 1.387 57.458 56.100 -0.048 0.000 0.951 261 R CB -1.018 29.256 30.300 -0.043 0.000 0.851 261 R HN 0.509 nan 8.270 nan 0.000 0.434 262 R N 0.387 120.849 120.500 -0.064 0.000 2.091 262 R HA -0.122 4.218 4.340 0.000 0.000 0.238 262 R C 2.286 178.545 176.300 -0.068 0.000 1.136 262 R CA 1.305 57.368 56.100 -0.061 0.000 0.959 262 R CB -0.575 29.690 30.300 -0.059 0.000 0.856 262 R HN 0.106 nan 8.270 nan 0.000 0.437 263 L N 1.082 122.253 121.223 -0.086 0.000 2.017 263 L HA -0.165 4.175 4.340 0.000 0.000 0.208 263 L C 2.389 179.208 176.870 -0.084 0.000 1.073 263 L CA 1.683 56.469 54.840 -0.090 0.000 0.745 263 L CB -0.367 41.629 42.059 -0.105 0.000 0.894 263 L HN 0.004 nan 8.230 nan 0.000 0.432 264 R N -0.593 119.872 120.500 -0.057 0.000 2.122 264 R HA -0.236 4.104 4.340 0.000 0.000 0.236 264 R C 2.364 178.647 176.300 -0.028 0.000 1.129 264 R CA 2.269 58.353 56.100 -0.027 0.000 0.925 264 R CB -1.330 28.960 30.300 -0.016 0.000 0.850 264 R HN 0.547 nan 8.270 nan 0.000 0.431 265 T N -0.012 114.520 114.554 -0.037 0.000 2.849 265 T HA -0.082 4.268 4.350 0.000 0.000 0.270 265 T C 1.705 176.380 174.700 -0.042 0.000 1.066 265 T CA 1.452 63.532 62.100 -0.034 0.000 1.130 265 T CB -0.081 68.760 68.868 -0.044 0.000 0.864 265 T HN 0.404 nan 8.240 nan 0.000 0.481 266 A N -0.109 122.672 122.820 -0.064 0.000 1.970 266 A HA 0.055 4.375 4.320 0.000 0.000 0.216 266 A C 2.739 180.250 177.584 -0.122 0.000 1.170 266 A CA 1.276 53.260 52.037 -0.088 0.000 0.645 266 A CB -0.994 17.944 19.000 -0.104 0.000 0.816 266 A HN 0.751 nan 8.150 nan 0.000 0.447 267 C N -0.832 118.390 119.300 -0.129 0.000 2.457 267 C HA -0.017 4.443 4.460 0.000 0.000 0.278 267 C C 2.533 177.501 174.990 -0.037 0.000 1.309 267 C CA 0.723 59.670 59.018 -0.119 0.000 1.735 267 C CB -0.944 26.757 27.740 -0.064 0.000 1.992 267 C HN 0.608 nan 8.230 nan 0.000 0.493 268 E N 1.397 121.593 120.200 -0.007 0.000 2.023 268 E HA -0.214 4.136 4.350 0.000 0.000 0.196 268 E C 2.460 179.048 176.600 -0.020 0.000 1.003 268 E CA 1.107 57.519 56.400 0.018 0.000 0.809 268 E CB -0.468 29.253 29.700 0.034 0.000 0.755 268 E HN 0.554 nan 8.360 nan 0.000 0.449 269 R N 0.365 120.846 120.500 -0.032 0.000 2.112 269 R HA -0.215 4.125 4.340 0.000 0.000 0.242 269 R C 2.253 178.516 176.300 -0.062 0.000 1.137 269 R CA 1.781 57.856 56.100 -0.041 0.000 0.944 269 R CB -0.438 29.841 30.300 -0.036 0.000 0.857 269 R HN 0.151 nan 8.270 nan 0.000 0.435 270 A N 2.085 124.859 122.820 -0.076 0.000 1.892 270 A HA -0.286 4.034 4.320 0.000 0.000 0.218 270 A C 2.108 179.602 177.584 -0.151 0.000 1.188 270 A CA 2.334 54.314 52.037 -0.095 0.000 0.631 270 A CB -0.656 18.285 19.000 -0.097 0.000 0.822 270 A HN 0.652 nan 8.150 nan 0.000 0.447 271 K N -0.475 119.823 120.400 -0.169 0.000 2.097 271 K HA -0.156 4.164 4.320 0.000 0.000 0.206 271 K C 2.046 178.503 176.600 -0.239 0.000 1.049 271 K CA 1.461 57.559 56.287 -0.316 0.000 0.933 271 K CB -0.331 32.045 32.500 -0.206 0.000 0.717 271 K HN 0.432 nan 8.250 nan 0.000 0.442 272 R N 0.758 121.183 120.500 -0.125 0.000 2.070 272 R HA -0.087 4.254 4.340 0.000 0.000 0.233 272 R C 2.583 178.823 176.300 -0.100 0.000 1.137 272 R CA 2.253 58.299 56.100 -0.091 0.000 0.945 272 R CB -0.909 29.354 30.300 -0.062 0.000 0.845 272 R HN 0.544 nan 8.270 nan 0.000 0.430 273 T N 0.279 114.776 114.554 -0.095 0.000 2.962 273 T HA -0.023 4.327 4.350 0.000 0.000 0.270 273 T C 1.963 176.604 174.700 -0.097 0.000 1.088 273 T CA 0.706 62.758 62.100 -0.080 0.000 1.127 273 T CB -0.286 68.546 68.868 -0.060 0.000 0.883 273 T HN 0.108 nan 8.240 nan 0.000 0.493 274 L N 1.316 122.448 121.223 -0.152 0.000 2.129 274 L HA -0.133 4.207 4.340 0.000 0.000 0.212 274 L C 2.879 179.671 176.870 -0.131 0.000 1.087 274 L CA 1.202 55.936 54.840 -0.177 0.000 0.757 274 L CB -0.795 41.052 42.059 -0.354 0.000 0.896 274 L HN 0.328 nan 8.230 nan 0.000 0.434 275 S N -0.583 115.043 115.700 -0.123 0.000 2.419 275 S HA -0.142 4.328 4.470 0.000 0.000 0.233 275 S C 2.052 176.616 174.600 -0.061 0.000 1.016 275 S CA 1.486 59.637 58.200 -0.082 0.000 0.974 275 S CB -0.080 63.078 63.200 -0.070 0.000 0.786 275 S HN 0.660 nan 8.310 nan 0.000 0.492 276 S N -0.128 115.538 115.700 -0.056 0.000 2.591 276 S HA 0.232 4.702 4.470 0.000 0.000 0.235 276 S C 0.955 175.533 174.600 -0.037 0.000 1.074 276 S CA -0.259 57.916 58.200 -0.042 0.000 0.925 276 S CB -0.202 62.977 63.200 -0.035 0.000 0.818 276 S HN 0.236 nan 8.310 nan 0.000 0.535 277 S N 1.661 117.337 115.700 -0.040 0.000 2.652 277 S HA 0.434 4.904 4.470 0.000 0.000 0.270 277 S C 1.053 175.635 174.600 -0.029 0.000 1.243 277 S CA 0.073 58.254 58.200 -0.031 0.000 0.999 277 S CB 1.042 64.224 63.200 -0.030 0.000 0.973 277 S HN 0.589 nan 8.310 nan 0.000 0.544 278 T N 0.132 114.676 114.554 -0.016 0.000 3.086 278 T HA 0.222 4.572 4.350 0.000 0.000 0.250 278 T C 0.335 175.037 174.700 0.002 0.000 1.074 278 T CA -0.148 61.948 62.100 -0.006 0.000 0.988 278 T CB -0.077 68.791 68.868 0.000 0.000 0.988 278 T HN 0.583 nan 8.240 nan 0.000 0.530 279 Q N 0.728 120.526 119.800 -0.004 0.000 2.305 279 Q HA 0.680 5.020 4.340 0.000 0.000 0.271 279 Q C -1.874 174.124 176.000 -0.002 0.000 1.046 279 Q CA -0.862 54.945 55.803 0.007 0.000 0.798 279 Q CB 2.296 31.041 28.738 0.011 0.000 1.286 279 Q HN 0.250 nan 8.270 nan 0.000 0.435 280 A N 2.240 125.066 122.820 0.010 0.000 2.281 280 A HA 0.790 5.110 4.320 0.000 0.000 0.329 280 A C -0.677 176.922 177.584 0.026 0.000 1.122 280 A CA -0.245 51.794 52.037 0.002 0.000 0.850 280 A CB 1.294 20.291 19.000 -0.004 0.000 1.207 280 A HN 0.845 nan 8.150 nan 0.000 0.495 281 S N 0.814 116.522 115.700 0.012 0.000 2.789 281 S HA 0.540 5.010 4.470 0.000 0.000 0.286 281 S C -0.785 173.821 174.600 0.011 0.000 1.153 281 S CA -0.327 57.888 58.200 0.026 0.000 1.084 281 S CB 0.330 63.545 63.200 0.024 0.000 1.036 281 S HN 0.532 nan 8.310 nan 0.000 0.484 282 I N 3.217 123.782 120.570 -0.010 0.000 2.322 282 I HA 0.257 4.427 4.170 0.000 0.000 0.292 282 I C 0.002 176.117 176.117 -0.004 0.000 1.060 282 I CA 0.103 61.357 61.300 -0.078 0.000 1.309 282 I CB 0.715 38.576 38.000 -0.232 0.000 1.415 282 I HN 0.724 nan 8.210 nan 0.000 0.492 283 E N 8.729 128.961 120.200 0.053 0.000 2.402 283 E HA 0.436 4.786 4.350 0.000 0.000 0.244 283 E C -1.065 175.576 176.600 0.068 0.000 0.945 283 E CA -0.358 56.163 56.400 0.203 0.000 0.774 283 E CB 1.651 31.537 29.700 0.311 0.000 1.296 283 E HN 0.471 nan 8.360 nan 0.000 0.414 284 I N 0.778 121.264 120.570 -0.139 0.000 2.418 284 I HA 0.331 4.502 4.170 0.000 0.000 0.287 284 I C -0.402 175.610 176.117 -0.175 0.000 1.008 284 I CA -1.137 60.105 61.300 -0.095 0.000 1.104 284 I CB 1.556 39.525 38.000 -0.052 0.000 1.264 284 I HN 0.121 nan 8.210 nan 0.000 0.438 285 D N 3.722 124.098 120.400 -0.040 0.000 2.304 285 D HA 0.068 4.708 4.640 0.000 0.000 0.250 285 D C 0.741 177.036 176.300 -0.008 0.000 1.107 285 D CA 0.318 54.319 54.000 0.001 0.000 0.885 285 D CB 1.420 42.269 40.800 0.082 0.000 1.192 285 D HN 0.664 nan 8.370 nan 0.000 0.436 286 S N 1.280 116.983 115.700 0.005 0.000 3.477 286 S HA -0.228 4.242 4.470 0.000 0.000 0.371 286 S C 1.049 175.642 174.600 -0.012 0.000 0.965 286 S CA 0.041 58.245 58.200 0.006 0.000 1.239 286 S CB -0.932 62.277 63.200 0.016 0.000 0.918 286 S HN 0.482 nan 8.310 nan 0.000 0.498 287 L N 1.554 122.759 121.223 -0.030 0.000 1.943 287 L HA 0.196 4.536 4.340 0.000 0.000 0.215 287 L C 0.557 177.436 176.870 0.014 0.000 1.074 287 L CA 2.404 57.209 54.840 -0.059 0.000 0.759 287 L CB -0.154 41.805 42.059 -0.165 0.000 0.888 287 L HN 0.798 nan 8.230 nan 0.000 0.433 288 Y N -0.521 119.694 120.300 -0.143 0.000 2.513 288 Y HA 0.294 4.844 4.550 0.000 0.000 0.340 288 Y C -0.325 175.558 175.900 -0.028 0.000 1.055 288 Y CA -1.382 56.653 58.100 -0.107 0.000 1.020 288 Y CB 0.947 39.287 38.460 -0.200 0.000 1.301 288 Y HN 0.345 nan 8.280 nan 0.000 0.453 289 E N 3.723 123.531 120.200 -0.652 0.000 2.365 289 E HA -0.287 4.063 4.350 0.000 0.000 0.237 289 E C 1.151 177.638 176.600 -0.188 0.000 1.238 289 E CA 1.436 57.569 56.400 -0.444 0.000 0.718 289 E CB -1.606 27.795 29.700 -0.499 0.000 1.218 289 E HN 1.426 nan 8.360 nan 0.000 0.387 290 G N -0.324 108.402 108.800 -0.123 0.000 2.196 290 G HA2 -0.366 3.594 3.960 0.000 0.000 0.268 290 G HA3 -0.366 3.594 3.960 0.000 0.000 0.268 290 G C 0.512 175.404 174.900 -0.013 0.000 0.975 290 G CA 0.613 45.683 45.100 -0.050 0.000 0.648 290 G HN 0.462 nan 8.290 nan 0.000 0.538 291 I N 1.349 121.909 120.570 -0.017 0.000 2.634 291 I HA 0.253 4.423 4.170 0.000 0.000 0.284 291 I C 0.241 176.401 176.117 0.072 0.000 1.124 291 I CA -0.562 60.752 61.300 0.022 0.000 1.417 291 I CB 0.498 38.455 38.000 -0.071 0.000 1.396 291 I HN -0.050 nan 8.210 nan 0.000 0.571 292 D N 4.266 124.732 120.400 0.111 0.000 2.283 292 D HA 0.290 4.930 4.640 0.000 0.000 0.248 292 D C -0.883 175.505 176.300 0.146 0.000 1.072 292 D CA 0.080 54.105 54.000 0.042 0.000 0.929 292 D CB 1.541 42.408 40.800 0.112 0.000 1.182 292 D HN 0.136 nan 8.370 nan 0.000 0.433 293 F N 2.012 121.766 119.950 -0.328 0.000 2.467 293 F HA 0.340 4.867 4.527 0.000 0.000 0.336 293 F C -1.324 174.167 175.800 -0.515 0.000 1.123 293 F CA -1.020 56.885 58.000 -0.158 0.000 0.964 293 F CB 0.643 39.607 39.000 -0.061 0.000 1.136 293 F HN 0.119 nan 8.300 nan 0.000 0.447 294 Y N 3.321 123.621 120.300 -0.000 0.000 2.315 294 Y HA 0.509 5.059 4.550 0.000 0.000 0.324 294 Y C 0.158 175.936 175.900 -0.204 0.000 1.062 294 Y CA -0.749 57.290 58.100 -0.101 0.000 1.159 294 Y CB 1.869 40.343 38.460 0.023 0.000 1.145 294 Y HN 0.639 nan 8.280 nan 0.000 0.442 295 T N 1.055 115.550 114.554 -0.098 0.000 2.665 295 T HA 0.806 5.156 4.350 0.000 0.000 0.303 295 T C -1.173 173.551 174.700 0.040 0.000 1.334 295 T CA -0.323 61.734 62.100 -0.071 0.000 1.011 295 T CB 1.088 69.833 68.868 -0.205 0.000 1.573 295 T HN 0.543 nan 8.240 nan 0.000 0.492 296 S N 0.353 116.109 115.700 0.093 0.000 2.697 296 S HA 0.904 5.374 4.470 0.000 0.000 0.289 296 S C -1.520 173.192 174.600 0.186 0.000 1.149 296 S CA -0.762 57.511 58.200 0.122 0.000 0.850 296 S CB 1.747 64.987 63.200 0.067 0.000 1.151 296 S HN 0.749 nan 8.310 nan 0.000 0.491 297 I N 0.802 121.480 120.570 0.179 0.000 2.722 297 I HA 0.505 4.675 4.170 0.000 0.000 0.295 297 I C -0.524 175.659 176.117 0.110 0.000 1.161 297 I CA 0.085 61.491 61.300 0.176 0.000 1.032 297 I CB 2.504 40.722 38.000 0.364 0.000 1.244 297 I HN 0.936 nan 8.210 nan 0.000 0.421 298 T N 5.036 119.643 114.554 0.088 0.000 2.913 298 T HA 0.315 4.665 4.350 0.000 0.000 0.287 298 T C 1.169 175.938 174.700 0.115 0.000 1.008 298 T CA -0.552 61.592 62.100 0.073 0.000 1.067 298 T CB 1.427 70.326 68.868 0.051 0.000 0.996 298 T HN 0.614 nan 8.240 nan 0.000 0.513 299 R N 0.984 121.537 120.500 0.087 0.000 2.081 299 R HA -0.090 4.250 4.340 0.000 0.000 0.235 299 R C 2.389 178.789 176.300 0.167 0.000 1.131 299 R CA 1.474 57.648 56.100 0.122 0.000 0.960 299 R CB -0.726 29.607 30.300 0.054 0.000 0.856 299 R HN 0.774 nan 8.270 nan 0.000 0.436 300 A N 1.481 124.358 122.820 0.096 0.000 1.859 300 A HA -0.271 4.049 4.320 0.000 0.000 0.217 300 A C 2.190 179.823 177.584 0.082 0.000 1.198 300 A CA 1.938 54.019 52.037 0.073 0.000 0.629 300 A CB -0.706 18.318 19.000 0.040 0.000 0.830 300 A HN 0.374 nan 8.150 nan 0.000 0.446 301 R N -1.135 119.409 120.500 0.072 0.000 2.105 301 R HA -0.156 4.184 4.340 0.000 0.000 0.239 301 R C 1.764 178.100 176.300 0.061 0.000 1.135 301 R CA 1.997 58.115 56.100 0.030 0.000 0.967 301 R CB -0.932 29.365 30.300 -0.006 0.000 0.861 301 R HN 0.524 nan 8.270 nan 0.000 0.442 302 F N 1.649 121.607 119.950 0.014 0.000 2.051 302 F HA -0.130 4.397 4.527 0.000 0.000 0.296 302 F C 1.732 177.604 175.800 0.120 0.000 1.122 302 F CA 2.113 60.148 58.000 0.058 0.000 1.201 302 F CB -0.422 38.634 39.000 0.092 0.000 0.978 302 F HN 0.136 nan 8.300 nan 0.000 0.472 303 E N 0.127 120.400 120.200 0.121 0.000 2.219 303 E HA -0.277 4.073 4.350 0.000 0.000 0.198 303 E C 1.859 178.488 176.600 0.048 0.000 0.998 303 E CA 1.469 57.966 56.400 0.161 0.000 0.818 303 E CB -0.592 29.189 29.700 0.135 0.000 0.741 303 E HN 0.753 nan 8.360 nan 0.000 0.477 304 E N 0.880 121.063 120.200 -0.029 0.000 2.385 304 E HA -0.048 4.302 4.350 0.000 0.000 0.194 304 E C 2.080 178.611 176.600 -0.115 0.000 1.013 304 E CA 0.140 56.512 56.400 -0.047 0.000 0.866 304 E CB -0.135 29.550 29.700 -0.025 0.000 0.832 304 E HN 0.248 nan 8.360 nan 0.000 0.500 305 L N 1.092 122.190 121.223 -0.209 0.000 2.023 305 L HA -0.108 4.232 4.340 0.000 0.000 0.205 305 L C 1.381 178.088 176.870 -0.272 0.000 1.073 305 L CA 1.626 56.332 54.840 -0.224 0.000 0.745 305 L CB -0.305 41.611 42.059 -0.238 0.000 0.900 305 L HN 0.148 nan 8.230 nan 0.000 0.435 306 N N -0.099 118.306 118.700 -0.492 0.000 2.412 306 N HA 0.066 4.806 4.740 0.000 0.000 0.184 306 N C 1.668 176.944 175.510 -0.390 0.000 1.101 306 N CA 0.634 53.329 53.050 -0.593 0.000 0.881 306 N CB -0.038 37.741 38.487 -1.180 0.000 0.969 306 N HN 0.190 nan 8.380 nan 0.000 0.459 307 A N 2.088 124.811 122.820 -0.160 0.000 1.954 307 A HA -0.332 3.988 4.320 0.000 0.000 0.222 307 A C 1.932 179.532 177.584 0.025 0.000 1.199 307 A CA 2.215 54.277 52.037 0.042 0.000 0.657 307 A CB -0.741 18.277 19.000 0.030 0.000 0.823 307 A HN 0.581 nan 8.150 nan 0.000 0.463 308 D N 0.051 120.431 120.400 -0.032 0.000 2.144 308 D HA -0.161 4.479 4.640 0.000 0.000 0.199 308 D C 1.850 178.146 176.300 -0.006 0.000 0.984 308 D CA 1.623 55.614 54.000 -0.015 0.000 0.834 308 D CB -0.519 40.264 40.800 -0.028 0.000 0.955 308 D HN 0.548 nan 8.370 nan 0.000 0.465 309 L N -1.243 119.956 121.223 -0.041 0.000 2.145 309 L HA 0.010 4.350 4.340 0.000 0.000 0.201 309 L C 2.694 179.613 176.870 0.080 0.000 1.075 309 L CA 0.247 55.078 54.840 -0.016 0.000 0.773 309 L CB -0.696 41.335 42.059 -0.047 0.000 0.936 309 L HN -0.153 nan 8.230 nan 0.000 0.451 310 F N 1.402 121.373 119.950 0.036 0.000 2.045 310 F HA -0.309 4.219 4.527 0.000 0.000 0.297 310 F C 2.941 178.729 175.800 -0.020 0.000 1.114 310 F CA 1.958 59.946 58.000 -0.020 0.000 1.207 310 F CB -0.920 38.027 39.000 -0.088 0.000 0.964 310 F HN 0.033 nan 8.300 nan 0.000 0.486 311 R N 0.231 120.860 120.500 0.215 0.000 2.094 311 R HA -0.155 4.185 4.340 0.000 0.000 0.239 311 R C 2.480 178.831 176.300 0.084 0.000 1.137 311 R CA 1.909 58.079 56.100 0.116 0.000 0.943 311 R CB -1.205 29.148 30.300 0.087 0.000 0.850 311 R HN 0.355 nan 8.270 nan 0.000 0.433 312 G N -0.448 108.387 108.800 0.059 0.000 2.499 312 G HA2 -0.323 3.637 3.960 0.000 0.000 0.221 312 G HA3 -0.323 3.637 3.960 0.000 0.000 0.221 312 G C 1.410 176.323 174.900 0.022 0.000 1.109 312 G CA 1.343 46.464 45.100 0.035 0.000 0.749 312 G HN 0.624 nan 8.290 nan 0.000 0.568 313 T N -0.005 114.536 114.554 -0.022 0.000 2.803 313 T HA -0.048 4.302 4.350 0.000 0.000 0.269 313 T C 2.303 177.071 174.700 0.114 0.000 1.052 313 T CA 0.876 62.930 62.100 -0.077 0.000 1.136 313 T CB -0.335 68.336 68.868 -0.329 0.000 0.864 313 T HN 0.215 nan 8.240 nan 0.000 0.467 314 L N 1.548 122.817 121.223 0.077 0.000 2.270 314 L HA -0.189 4.151 4.340 0.000 0.000 0.217 314 L C 2.572 179.410 176.870 -0.053 0.000 1.107 314 L CA 2.002 56.813 54.840 -0.049 0.000 0.772 314 L CB -0.823 41.289 42.059 0.090 0.000 0.902 314 L HN 0.487 nan 8.230 nan 0.000 0.439 315 D N 0.223 120.659 120.400 0.060 0.000 2.087 315 D HA -0.169 4.471 4.640 0.000 0.000 0.192 315 D C -0.605 175.728 176.300 0.056 0.000 0.993 315 D CA 1.193 55.240 54.000 0.079 0.000 0.828 315 D CB -0.608 40.235 40.800 0.071 0.000 0.968 315 D HN 0.113 nan 8.370 nan 0.000 0.448 316 P HA -0.117 nan 4.420 nan 0.000 0.218 316 P C 1.567 178.849 177.300 -0.030 0.000 1.148 316 P CA 0.845 63.955 63.100 0.017 0.000 0.822 316 P CB 0.054 31.762 31.700 0.014 0.000 0.784 317 V N 0.650 120.507 119.914 -0.094 0.000 2.231 317 V HA -0.323 3.798 4.120 0.000 0.000 0.248 317 V C 2.273 178.369 176.094 0.003 0.000 1.054 317 V CA 2.062 64.258 62.300 -0.173 0.000 1.015 317 V CB -1.366 29.996 31.823 -0.768 0.000 0.638 317 V HN 0.221 nan 8.190 nan 0.000 0.444 318 E N 0.467 120.730 120.200 0.104 0.000 2.033 318 E HA -0.336 4.014 4.350 0.000 0.000 0.199 318 E C 2.287 178.961 176.600 0.123 0.000 1.011 318 E CA 1.862 58.406 56.400 0.239 0.000 0.815 318 E CB -0.370 29.487 29.700 0.261 0.000 0.755 318 E HN 0.686 nan 8.360 nan 0.000 0.451 319 K N 1.256 121.700 120.400 0.074 0.000 2.044 319 K HA -0.211 4.109 4.320 0.000 0.000 0.210 319 K C 2.214 178.835 176.600 0.035 0.000 1.049 319 K CA 1.565 57.879 56.287 0.046 0.000 0.927 319 K CB -0.215 32.303 32.500 0.029 0.000 0.713 319 K HN 0.100 nan 8.250 nan 0.000 0.443 320 A N 1.870 124.703 122.820 0.022 0.000 1.845 320 A HA -0.127 4.193 4.320 0.000 0.000 0.215 320 A C 2.249 179.862 177.584 0.048 0.000 1.195 320 A CA 1.626 53.675 52.037 0.019 0.000 0.616 320 A CB -0.907 18.095 19.000 0.002 0.000 0.832 320 A HN 0.385 nan 8.150 nan 0.000 0.443 321 L N -1.134 120.140 121.223 0.085 0.000 2.151 321 L HA -0.313 4.027 4.340 0.000 0.000 0.215 321 L C 2.880 179.798 176.870 0.080 0.000 1.084 321 L CA 1.741 56.647 54.840 0.109 0.000 0.764 321 L CB -0.429 41.743 42.059 0.188 0.000 0.891 321 L HN 0.426 nan 8.230 nan 0.000 0.435 322 R N -0.231 120.312 120.500 0.071 0.000 2.070 322 R HA -0.134 4.206 4.340 0.000 0.000 0.227 322 R C 1.988 178.311 176.300 0.038 0.000 1.147 322 R CA 1.678 57.810 56.100 0.053 0.000 0.924 322 R CB -0.347 29.981 30.300 0.047 0.000 0.827 322 R HN 0.277 nan 8.270 nan 0.000 0.431 323 D N 0.597 121.016 120.400 0.031 0.000 2.190 323 D HA -0.186 4.454 4.640 0.000 0.000 0.200 323 D C 1.580 177.895 176.300 0.024 0.000 0.992 323 D CA 1.567 55.581 54.000 0.023 0.000 0.854 323 D CB -0.269 40.541 40.800 0.017 0.000 0.936 323 D HN 0.338 nan 8.370 nan 0.000 0.462 324 A N 0.271 123.108 122.820 0.028 0.000 2.121 324 A HA -0.105 4.215 4.320 0.000 0.000 0.218 324 A C 0.900 178.498 177.584 0.023 0.000 1.154 324 A CA 0.611 52.664 52.037 0.026 0.000 0.679 324 A CB -0.382 18.636 19.000 0.029 0.000 0.795 324 A HN 0.225 nan 8.150 nan 0.000 0.458 325 K N -1.499 118.918 120.400 0.028 0.000 3.257 325 K HA -0.150 4.170 4.320 0.000 0.000 0.270 325 K C -1.198 175.416 176.600 0.024 0.000 0.984 325 K CA 0.763 57.066 56.287 0.026 0.000 0.739 325 K CB -1.740 30.772 32.500 0.020 0.000 1.351 325 K HN 0.559 nan 8.250 nan 0.000 0.463 326 L N -0.680 120.563 121.223 0.033 0.000 2.466 326 L HA 0.410 4.751 4.340 0.000 0.000 0.258 326 L C -0.173 176.731 176.870 0.056 0.000 0.973 326 L CA -1.292 53.566 54.840 0.030 0.000 0.826 326 L CB 1.912 43.976 42.059 0.009 0.000 1.372 326 L HN -0.031 nan 8.230 nan 0.000 0.409 327 D N 0.511 120.942 120.400 0.050 0.000 2.348 327 D HA 0.203 4.843 4.640 0.000 0.000 0.249 327 D C 0.903 177.268 176.300 0.109 0.000 1.110 327 D CA -0.240 53.803 54.000 0.072 0.000 0.967 327 D CB 1.385 42.214 40.800 0.048 0.000 1.139 327 D HN 0.391 nan 8.370 nan 0.000 0.466 328 K N 0.077 120.576 120.400 0.165 0.000 2.089 328 K HA -0.191 4.129 4.320 0.000 0.000 0.210 328 K C 1.969 178.679 176.600 0.182 0.000 1.048 328 K CA 1.720 58.189 56.287 0.303 0.000 0.926 328 K CB -0.223 32.442 32.500 0.274 0.000 0.714 328 K HN 0.511 nan 8.250 nan 0.000 0.448 329 S N 1.150 116.908 115.700 0.097 0.000 2.368 329 S HA -0.219 4.251 4.470 0.000 0.000 0.225 329 S C 1.930 176.535 174.600 0.008 0.000 1.030 329 S CA 1.016 59.247 58.200 0.051 0.000 0.999 329 S CB -0.419 62.808 63.200 0.046 0.000 0.844 329 S HN 0.317 nan 8.310 nan 0.000 0.459 330 Q N 0.698 120.491 119.800 -0.012 0.000 2.376 330 Q HA 0.062 4.402 4.340 0.000 0.000 0.211 330 Q C 0.068 175.879 176.000 -0.314 0.000 0.986 330 Q CA 0.649 56.400 55.803 -0.087 0.000 0.886 330 Q CB -0.612 28.089 28.738 -0.063 0.000 0.927 330 Q HN 0.646 nan 8.270 nan 0.000 0.457 331 I N 0.537 120.953 120.570 -0.256 0.000 2.471 331 I HA -0.055 4.115 4.170 0.000 0.000 0.286 331 I C 0.720 176.666 176.117 -0.286 0.000 1.079 331 I CA 0.131 61.214 61.300 -0.361 0.000 1.398 331 I CB 0.787 38.558 38.000 -0.383 0.000 1.403 331 I HN 0.150 nan 8.210 nan 0.000 0.530 332 H N 2.754 121.752 119.070 -0.120 0.000 2.595 332 H HA 0.238 4.794 4.556 0.000 0.000 0.265 332 H C -0.522 174.731 175.328 -0.124 0.000 0.953 332 H CA -0.156 55.829 56.048 -0.105 0.000 1.197 332 H CB 0.461 30.179 29.762 -0.074 0.000 1.438 332 H HN 0.498 nan 8.280 nan 0.000 0.531 333 D N 0.922 121.275 120.400 -0.078 0.000 2.964 333 D HA 0.193 4.833 4.640 0.000 0.000 0.234 333 D C -0.822 175.364 176.300 -0.190 0.000 1.223 333 D CA -0.420 53.508 54.000 -0.120 0.000 0.889 333 D CB 2.897 43.649 40.800 -0.080 0.000 1.609 333 D HN -0.005 nan 8.370 nan 0.000 0.523 334 I N 2.415 122.859 120.570 -0.209 0.000 2.359 334 I HA 0.208 4.378 4.170 0.000 0.000 0.284 334 I C 0.022 176.036 176.117 -0.171 0.000 1.018 334 I CA -0.740 60.448 61.300 -0.186 0.000 1.173 334 I CB 1.057 38.957 38.000 -0.166 0.000 1.326 334 I HN 0.039 nan 8.210 nan 0.000 0.462 335 V N 6.999 126.835 119.914 -0.130 0.000 2.328 335 V HA 0.329 4.449 4.120 0.000 0.000 0.278 335 V C 0.508 176.576 176.094 -0.044 0.000 1.021 335 V CA -0.733 61.455 62.300 -0.187 0.000 0.838 335 V CB 1.233 32.950 31.823 -0.176 0.000 0.999 335 V HN 0.406 nan 8.190 nan 0.000 0.447 336 L N 5.608 126.788 121.223 -0.072 0.000 2.462 336 L HA 0.346 4.686 4.340 0.000 0.000 0.283 336 L C -0.165 176.764 176.870 0.098 0.000 1.166 336 L CA 0.048 54.910 54.840 0.036 0.000 0.964 336 L CB -0.314 41.740 42.059 -0.008 0.000 1.294 336 L HN 0.362 nan 8.230 nan 0.000 0.449 337 V N 2.039 122.041 119.914 0.147 0.000 2.713 337 V HA 0.875 4.995 4.120 0.000 0.000 0.307 337 V C 0.631 176.834 176.094 0.182 0.000 1.052 337 V CA -0.301 62.086 62.300 0.144 0.000 0.967 337 V CB 1.622 33.514 31.823 0.113 0.000 1.019 337 V HN 0.931 nan 8.190 nan 0.000 0.459 338 G N 2.693 111.584 108.800 0.151 0.000 3.225 338 G HA2 0.161 4.121 3.960 0.000 0.000 0.686 338 G HA3 0.161 4.121 3.960 0.000 0.000 0.686 338 G C 0.637 175.629 174.900 0.153 0.000 1.105 338 G CA -0.129 45.071 45.100 0.167 0.000 0.831 338 G HN 1.296 nan 8.290 nan 0.000 0.578 339 G N 1.062 109.933 108.800 0.118 0.000 2.556 339 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 339 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 339 G C 2.143 177.106 174.900 0.106 0.000 1.156 339 G CA 2.123 47.269 45.100 0.077 0.000 0.766 339 G HN 1.479 nan 8.290 nan 0.000 0.583 340 S N 0.403 116.209 115.700 0.176 0.000 2.442 340 S HA -0.099 4.371 4.470 0.000 0.000 0.236 340 S C 2.373 177.073 174.600 0.167 0.000 1.007 340 S CA 1.617 59.945 58.200 0.213 0.000 0.965 340 S CB -0.424 62.999 63.200 0.372 0.000 0.773 340 S HN 0.691 nan 8.310 nan 0.000 0.504 341 T N 0.717 115.377 114.554 0.178 0.000 3.219 341 T HA 0.042 4.392 4.350 0.000 0.000 0.264 341 T C 1.298 176.022 174.700 0.040 0.000 1.178 341 T CA 0.398 62.578 62.100 0.133 0.000 1.057 341 T CB -0.278 68.687 68.868 0.161 0.000 0.919 341 T HN 0.409 nan 8.240 nan 0.000 0.545 342 R N 0.404 120.923 120.500 0.031 0.000 2.200 342 R HA 0.273 4.613 4.340 0.000 0.000 0.208 342 R C 0.604 176.881 176.300 -0.039 0.000 1.033 342 R CA 0.147 56.243 56.100 -0.007 0.000 1.000 342 R CB -0.216 30.080 30.300 -0.007 0.000 0.906 342 R HN 0.429 nan 8.270 nan 0.000 0.462 343 I N 3.642 124.184 120.570 -0.046 0.000 2.664 343 I HA -0.035 4.135 4.170 0.000 0.000 0.284 343 I C -1.543 174.478 176.117 -0.160 0.000 1.154 343 I CA -1.262 59.973 61.300 -0.108 0.000 1.402 343 I CB 0.800 38.703 38.000 -0.163 0.000 1.395 343 I HN -0.147 nan 8.210 nan 0.000 0.545 344 P HA -0.154 nan 4.420 nan 0.000 0.222 344 P C 1.364 178.548 177.300 -0.193 0.000 1.147 344 P CA 0.795 63.814 63.100 -0.136 0.000 0.790 344 P CB 0.198 31.841 31.700 -0.094 0.000 0.780 345 K N 0.596 120.811 120.400 -0.308 0.000 2.025 345 K HA -0.058 4.262 4.320 0.000 0.000 0.207 345 K C 1.908 178.258 176.600 -0.416 0.000 1.049 345 K CA 1.360 57.400 56.287 -0.411 0.000 0.933 345 K CB -1.238 30.859 32.500 -0.671 0.000 0.714 345 K HN -0.006 nan 8.250 nan 0.000 0.438 346 I N 1.062 121.336 120.570 -0.493 0.000 2.361 346 I HA -0.265 3.905 4.170 0.000 0.000 0.251 346 I C 2.239 178.239 176.117 -0.194 0.000 1.133 346 I CA 1.379 62.524 61.300 -0.257 0.000 1.413 346 I CB -0.869 37.066 38.000 -0.109 0.000 1.073 346 I HN 0.374 nan 8.210 nan 0.000 0.424 347 Q N 0.697 120.383 119.800 -0.190 0.000 1.990 347 Q HA -0.205 4.135 4.340 0.000 0.000 0.200 347 Q C 2.390 178.306 176.000 -0.139 0.000 0.980 347 Q CA 1.407 57.110 55.803 -0.167 0.000 0.832 347 Q CB -0.112 28.552 28.738 -0.124 0.000 0.897 347 Q HN 0.372 nan 8.270 nan 0.000 0.427 348 K N 0.866 121.197 120.400 -0.114 0.000 2.057 348 K HA -0.152 4.168 4.320 0.000 0.000 0.207 348 K C 2.176 178.740 176.600 -0.061 0.000 1.049 348 K CA 0.849 57.090 56.287 -0.076 0.000 0.931 348 K CB -0.198 32.262 32.500 -0.067 0.000 0.714 348 K HN 0.148 nan 8.250 nan 0.000 0.440 349 L N 0.812 121.990 121.223 -0.076 0.000 2.010 349 L HA -0.284 4.056 4.340 0.000 0.000 0.219 349 L C 2.577 179.434 176.870 -0.021 0.000 1.077 349 L CA 1.215 56.035 54.840 -0.034 0.000 0.773 349 L CB -0.557 41.482 42.059 -0.034 0.000 0.892 349 L HN 0.252 nan 8.230 nan 0.000 0.436 350 L N -0.642 120.517 121.223 -0.107 0.000 2.093 350 L HA -0.214 4.127 4.340 0.000 0.000 0.208 350 L C 2.517 179.371 176.870 -0.027 0.000 1.085 350 L CA 1.666 56.407 54.840 -0.165 0.000 0.755 350 L CB -0.578 41.219 42.059 -0.436 0.000 0.904 350 L HN 0.281 nan 8.230 nan 0.000 0.435 351 Q N -0.935 118.857 119.800 -0.014 0.000 2.167 351 Q HA -0.216 4.124 4.340 0.000 0.000 0.202 351 Q C 1.576 177.619 176.000 0.071 0.000 0.970 351 Q CA 1.871 57.705 55.803 0.052 0.000 0.855 351 Q CB 0.041 28.782 28.738 0.005 0.000 0.911 351 Q HN 0.545 nan 8.270 nan 0.000 0.438 352 D N -0.357 120.065 120.400 0.036 0.000 2.144 352 D HA -0.128 4.512 4.640 0.000 0.000 0.200 352 D C 1.302 177.622 176.300 0.033 0.000 0.978 352 D CA 0.795 54.812 54.000 0.028 0.000 0.833 352 D CB -0.209 40.596 40.800 0.009 0.000 0.961 352 D HN 0.288 nan 8.370 nan 0.000 0.470 353 F N -0.125 119.743 119.950 -0.137 0.000 2.161 353 F HA -0.158 4.369 4.527 0.000 0.000 0.300 353 F C 1.103 176.748 175.800 -0.259 0.000 1.089 353 F CA 1.108 58.959 58.000 -0.248 0.000 1.282 353 F CB 0.020 38.775 39.000 -0.408 0.000 1.010 353 F HN -0.123 nan 8.300 nan 0.000 0.485 354 F N 1.141 121.244 119.950 0.255 0.000 2.645 354 F HA 0.214 4.741 4.527 0.000 0.000 0.300 354 F C 0.407 176.226 175.800 0.031 0.000 1.115 354 F CA -0.461 57.627 58.000 0.146 0.000 1.355 354 F CB -1.237 37.858 39.000 0.159 0.000 1.026 354 F HN -0.106 nan 8.300 nan 0.000 0.536 355 N N 1.307 120.078 118.700 0.118 0.000 2.537 355 N HA -0.195 4.545 4.740 0.000 0.000 0.286 355 N C 1.297 176.848 175.510 0.069 0.000 1.245 355 N CA 0.998 54.080 53.050 0.053 0.000 0.704 355 N CB -0.809 37.688 38.487 0.016 0.000 0.910 355 N HN 0.671 nan 8.380 nan 0.000 0.542 356 G N 0.441 109.276 108.800 0.059 0.000 2.302 356 G HA2 -0.418 3.542 3.960 0.000 0.000 0.263 356 G HA3 -0.418 3.542 3.960 0.000 0.000 0.263 356 G C 0.306 175.234 174.900 0.047 0.000 0.995 356 G CA 1.266 46.391 45.100 0.041 0.000 0.622 356 G HN 0.774 nan 8.290 nan 0.000 0.538 357 K N 1.193 121.639 120.400 0.076 0.000 2.518 357 K HA 0.158 4.478 4.320 0.000 0.000 0.276 357 K C 0.217 176.836 176.600 0.032 0.000 0.974 357 K CA 0.097 56.415 56.287 0.052 0.000 0.986 357 K CB 0.268 32.801 32.500 0.056 0.000 0.901 357 K HN 0.193 nan 8.250 nan 0.000 0.497 358 E N 3.290 123.492 120.200 0.002 0.000 2.373 358 E HA 0.092 4.443 4.350 0.000 0.000 0.267 358 E C -0.305 176.275 176.600 -0.033 0.000 1.032 358 E CA -0.102 56.290 56.400 -0.013 0.000 0.889 358 E CB 0.635 30.324 29.700 -0.018 0.000 0.984 358 E HN 0.414 nan 8.360 nan 0.000 0.425 359 L N 2.659 123.857 121.223 -0.042 0.000 2.289 359 L HA 0.283 4.623 4.340 0.000 0.000 0.285 359 L C 0.198 177.003 176.870 -0.109 0.000 1.049 359 L CA -0.802 53.992 54.840 -0.075 0.000 0.804 359 L CB 0.558 42.573 42.059 -0.073 0.000 1.195 359 L HN 0.234 nan 8.230 nan 0.000 0.428 360 N N 3.537 122.120 118.700 -0.195 0.000 2.400 360 N HA 0.016 4.756 4.740 0.000 0.000 0.278 360 N C 0.430 175.772 175.510 -0.280 0.000 1.247 360 N CA 0.118 52.957 53.050 -0.351 0.000 0.970 360 N CB 0.184 38.257 38.487 -0.690 0.000 1.312 360 N HN 0.508 nan 8.380 nan 0.000 0.488 361 K N 0.045 120.411 120.400 -0.057 0.000 2.609 361 K HA 0.075 4.395 4.320 0.000 0.000 0.195 361 K C 0.275 176.936 176.600 0.100 0.000 1.144 361 K CA -0.132 56.173 56.287 0.030 0.000 1.084 361 K CB 0.039 32.527 32.500 -0.021 0.000 0.877 361 K HN 0.330 nan 8.250 nan 0.000 0.540 362 S N 0.709 116.519 115.700 0.184 0.000 2.406 362 S HA 0.044 4.514 4.470 0.000 0.000 0.228 362 S C 1.075 175.682 174.600 0.012 0.000 1.020 362 S CA 0.150 58.403 58.200 0.089 0.000 0.965 362 S CB -0.703 62.545 63.200 0.079 0.000 0.798 362 S HN 0.373 nan 8.310 nan 0.000 0.488 363 I N 2.696 123.266 120.570 -0.001 0.000 2.365 363 I HA 0.228 4.398 4.170 0.000 0.000 0.291 363 I C -0.379 175.727 176.117 -0.017 0.000 1.004 363 I CA -0.811 60.411 61.300 -0.131 0.000 1.311 363 I CB 0.401 38.137 38.000 -0.439 0.000 1.401 363 I HN 0.014 nan 8.210 nan 0.000 0.491 364 N N 7.742 126.428 118.700 -0.024 0.000 2.292 364 N HA -0.070 4.671 4.740 0.000 0.000 0.284 364 N C -1.753 173.770 175.510 0.023 0.000 1.387 364 N CA -0.404 52.647 53.050 0.002 0.000 0.961 364 N CB 0.019 38.503 38.487 -0.005 0.000 1.356 364 N HN 0.445 nan 8.380 nan 0.000 0.491 365 P HA -0.169 nan 4.420 nan 0.000 0.228 365 P C 0.386 177.728 177.300 0.069 0.000 1.143 365 P CA 1.201 64.345 63.100 0.073 0.000 0.771 365 P CB 0.192 31.940 31.700 0.080 0.000 0.764 366 D N -2.185 118.241 120.400 0.043 0.000 2.389 366 D HA -0.003 4.637 4.640 0.000 0.000 0.206 366 D C 1.400 177.729 176.300 0.048 0.000 1.055 366 D CA 0.373 54.397 54.000 0.039 0.000 0.856 366 D CB -0.253 40.544 40.800 -0.006 0.000 0.957 366 D HN 0.245 nan 8.370 nan 0.000 0.509 367 E N 1.355 121.582 120.200 0.046 0.000 2.094 367 E HA 0.154 4.504 4.350 0.000 0.000 0.193 367 E C 2.121 178.768 176.600 0.079 0.000 0.950 367 E CA 0.529 56.965 56.400 0.061 0.000 0.842 367 E CB -0.169 29.566 29.700 0.058 0.000 0.816 367 E HN 0.112 nan 8.360 nan 0.000 0.465 368 A N 1.804 124.656 122.820 0.054 0.000 1.836 368 A HA -0.337 3.984 4.320 0.000 0.000 0.269 368 A C 2.461 180.104 177.584 0.098 0.000 2.597 368 A CA 2.693 54.758 52.037 0.046 0.000 0.810 368 A CB -1.615 17.435 19.000 0.083 0.000 0.833 368 A HN 0.257 nan 8.150 nan 0.000 0.542 369 V N -1.043 118.921 119.914 0.083 0.000 2.720 369 V HA 0.026 4.146 4.120 0.000 0.000 0.256 369 V C 2.493 178.626 176.094 0.066 0.000 1.082 369 V CA 2.419 64.757 62.300 0.064 0.000 1.101 369 V CB -0.692 31.153 31.823 0.036 0.000 0.693 369 V HN 0.800 nan 8.190 nan 0.000 0.479 370 A N -1.213 121.658 122.820 0.085 0.000 1.903 370 A HA -0.087 4.233 4.320 0.000 0.000 0.213 370 A C 2.059 179.706 177.584 0.106 0.000 1.185 370 A CA 1.338 53.422 52.037 0.078 0.000 0.628 370 A CB -0.936 18.107 19.000 0.071 0.000 0.830 370 A HN 0.671 nan 8.150 nan 0.000 0.446 371 Y N 0.961 121.253 120.300 -0.013 0.000 2.030 371 Y HA -0.297 4.253 4.550 -0.000 0.000 0.272 371 Y C 2.499 178.387 175.900 -0.021 0.000 1.185 371 Y CA 2.123 60.204 58.100 -0.032 0.000 1.120 371 Y CB -0.664 37.751 38.460 -0.075 0.000 0.955 371 Y HN 0.258 nan 8.280 nan 0.000 0.495 372 G N -0.937 107.996 108.800 0.223 0.000 2.402 372 G HA2 -0.209 3.751 3.960 0.000 0.000 0.216 372 G HA3 -0.209 3.751 3.960 0.000 0.000 0.216 372 G C 1.823 176.757 174.900 0.057 0.000 1.162 372 G CA 0.953 46.132 45.100 0.131 0.000 0.777 372 G HN 0.666 nan 8.290 nan 0.000 0.539 373 A N 1.366 124.213 122.820 0.045 0.000 1.915 373 A HA 0.014 4.334 4.320 0.000 0.000 0.220 373 A C 2.808 180.405 177.584 0.022 0.000 1.198 373 A CA 2.841 54.890 52.037 0.019 0.000 0.647 373 A CB -0.923 18.087 19.000 0.016 0.000 0.825 373 A HN 0.908 nan 8.150 nan 0.000 0.456 374 A N -1.141 121.691 122.820 0.020 0.000 1.929 374 A HA 0.116 4.436 4.320 0.000 0.000 0.216 374 A C 2.255 179.884 177.584 0.075 0.000 1.176 374 A CA 1.592 53.645 52.037 0.027 0.000 0.628 374 A CB -0.815 18.187 19.000 0.003 0.000 0.816 374 A HN 0.390 nan 8.150 nan 0.000 0.444 375 V N -0.053 119.889 119.914 0.047 0.000 2.237 375 V HA -0.300 3.820 4.120 0.000 0.000 0.245 375 V C 2.702 178.864 176.094 0.114 0.000 1.046 375 V CA 2.344 64.707 62.300 0.106 0.000 1.007 375 V CB -0.817 31.001 31.823 -0.008 0.000 0.638 375 V HN 0.744 nan 8.190 nan 0.000 0.445 376 Q N 0.102 119.945 119.800 0.072 0.000 2.376 376 Q HA -0.185 4.155 4.340 0.000 0.000 0.211 376 Q C 1.883 177.913 176.000 0.050 0.000 0.986 376 Q CA 1.790 57.629 55.803 0.060 0.000 0.886 376 Q CB -0.345 28.413 28.738 0.033 0.000 0.927 376 Q HN 0.665 nan 8.270 nan 0.000 0.457 377 A N 0.110 122.959 122.820 0.049 0.000 1.854 377 A HA 0.048 4.368 4.320 0.000 0.000 0.214 377 A C 2.322 179.920 177.584 0.023 0.000 1.192 377 A CA 1.376 53.430 52.037 0.028 0.000 0.611 377 A CB -1.322 17.689 19.000 0.018 0.000 0.832 377 A HN 0.534 nan 8.150 nan 0.000 0.442 378 A N 0.447 123.288 122.820 0.035 0.000 1.884 378 A HA -0.227 4.093 4.320 0.000 0.000 0.219 378 A C 2.104 179.701 177.584 0.021 0.000 1.197 378 A CA 1.915 53.949 52.037 -0.005 0.000 0.637 378 A CB -0.943 18.061 19.000 0.006 0.000 0.827 378 A HN 0.557 nan 8.150 nan 0.000 0.450 379 I N -0.670 119.936 120.570 0.060 0.000 2.118 379 I HA -0.314 3.856 4.170 0.000 0.000 0.241 379 I C 2.349 178.484 176.117 0.030 0.000 1.070 379 I CA 1.645 62.977 61.300 0.052 0.000 1.327 379 I CB -0.502 37.537 38.000 0.065 0.000 1.034 379 I HN 0.273 nan 8.210 nan 0.000 0.405 380 L N -0.166 121.073 121.223 0.026 0.000 2.291 380 L HA -0.033 4.307 4.340 0.000 0.000 0.214 380 L C 1.433 178.305 176.870 0.004 0.000 1.120 380 L CA 0.141 54.990 54.840 0.015 0.000 0.799 380 L CB -0.277 41.790 42.059 0.014 0.000 0.925 380 L HN 0.114 nan 8.230 nan 0.000 0.446 381 S N -0.332 115.366 115.700 -0.004 0.000 2.533 381 S HA 0.348 4.818 4.470 0.000 0.000 0.282 381 S C 0.687 175.277 174.600 -0.017 0.000 1.304 381 S CA -0.093 58.097 58.200 -0.018 0.000 1.063 381 S CB 1.100 64.277 63.200 -0.039 0.000 0.881 381 S HN 0.305 nan 8.310 nan 0.000 0.493 382 G N 2.529 111.319 108.800 -0.017 0.000 3.387 382 G HA2 0.680 4.640 3.960 0.000 0.000 0.195 382 G HA3 0.680 4.640 3.960 0.000 0.000 0.195 382 G C -0.048 174.840 174.900 -0.019 0.000 1.853 382 G CA 0.523 45.614 45.100 -0.015 0.000 0.879 382 G HN 0.971 nan 8.290 nan 0.000 0.651 383 D N 0.000 120.392 120.400 -0.013 0.000 6.856 383 D HA 0.000 4.640 4.640 0.000 0.000 0.175 383 D CA 0.000 nan 54.000 nan 0.000 0.868 383 D CB 0.000 nan 40.800 nan 0.000 0.688 383 D HN 0.000 nan 8.370 nan 0.000 0.683