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 3bwo_1_A DATA FIRST_RESID 15 DATA SEQUENCE NKNIPMSDFV VNLDHGDPTA YEEYWRKMGD RCTVTIRGCD LMSYFSDMTN DATA SEQUENCE LCWFLEPELE DAIKDLHGVV GNAATEDRYI VVGTGSTQLC QAAVHALSSL DATA SEQUENCE ARSQPVSVVA AAPFYSTYVE ETTYVRSGMY KWEGDAWGFD KKGPYIELVT DATA SEQUENCE SPNNPDGTIR ETVVXXXXXX XAKVIHDFAY YWPHYTPITR RQDHDIMLFT DATA SEQUENCE FSXITGHAGS RIGWALVKDK EVAKKMVEYI IVNSIGVSKE SQVRTAKILN DATA SEQUENCE VLKETCKSES ESENFFKYGR EMMKNRWEKL REVVKESDAF TLPKYPEAFC DATA SEQUENCE NYFGKSLESY PAFAWLGTKE ETDLVSELRR HKVMSRAGER CGSDKKHVRV DATA SEQUENCE SMLSREDVFN VFLERLANMK 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 15 N HA 0.000 nan 4.740 nan 0.000 0.220 15 N C 0.000 175.519 175.510 0.015 0.000 1.280 15 N CA 0.000 53.061 53.050 0.019 0.000 0.885 15 N CB 0.000 38.503 38.487 0.026 0.000 1.341 16 K N -0.390 120.018 120.400 0.013 0.000 2.082 16 K HA 0.636 4.956 4.320 -0.000 0.000 0.242 16 K C -0.049 176.559 176.600 0.013 0.000 1.070 16 K CA -0.283 56.009 56.287 0.009 0.000 0.892 16 K CB 0.418 32.921 32.500 0.004 0.000 1.417 16 K HN 0.693 nan 8.250 nan 0.000 0.541 17 N N -1.334 117.372 118.700 0.010 0.000 2.946 17 N HA -0.213 4.527 4.740 -0.000 0.000 0.223 17 N C -0.592 174.929 175.510 0.018 0.000 0.850 17 N CA 1.636 54.693 53.050 0.012 0.000 1.057 17 N CB -1.649 36.845 38.487 0.012 0.000 1.020 17 N HN 0.448 nan 8.380 nan 0.000 0.616 18 I N 1.668 122.252 120.570 0.025 0.000 2.379 18 I HA 0.345 4.515 4.170 -0.000 0.000 0.290 18 I C -1.659 174.480 176.117 0.036 0.000 1.063 18 I CA -2.218 59.105 61.300 0.038 0.000 1.351 18 I CB -0.100 37.934 38.000 0.058 0.000 1.410 18 I HN -0.071 nan 8.210 nan 0.000 0.505 19 P HA 0.126 nan 4.420 nan 0.000 0.271 19 P C 0.483 177.815 177.300 0.053 0.000 1.216 19 P CA -0.486 62.634 63.100 0.033 0.000 0.776 19 P CB 0.981 32.699 31.700 0.030 0.000 0.881 20 M N 2.018 121.634 119.600 0.028 0.000 2.539 20 M HA -0.092 4.388 4.480 -0.000 0.000 0.261 20 M C 1.591 177.948 176.300 0.096 0.000 1.069 20 M CA 1.338 56.654 55.300 0.027 0.000 1.081 20 M CB -1.435 31.144 32.600 -0.034 0.000 1.412 20 M HN 0.473 nan 8.290 nan 0.000 0.482 21 S N -1.760 113.988 115.700 0.079 0.000 2.527 21 S HA -0.012 4.458 4.470 -0.000 0.000 0.222 21 S C 0.946 175.606 174.600 0.100 0.000 0.985 21 S CA 0.407 58.657 58.200 0.084 0.000 0.921 21 S CB -0.041 63.189 63.200 0.050 0.000 0.772 21 S HN 0.309 nan 8.310 nan 0.000 0.529 22 D N 0.558 121.027 120.400 0.116 0.000 2.368 22 D HA 0.294 4.934 4.640 -0.000 0.000 0.218 22 D C -0.719 175.660 176.300 0.132 0.000 1.112 22 D CA -0.249 53.808 54.000 0.096 0.000 0.834 22 D CB -0.062 40.781 40.800 0.072 0.000 0.953 22 D HN 0.452 nan 8.370 nan 0.000 0.505 23 F N 1.660 121.622 119.950 0.019 0.000 2.411 23 F HA 0.256 4.783 4.527 -0.000 0.000 0.355 23 F C -0.054 175.762 175.800 0.028 0.000 1.117 23 F CA -0.793 57.221 58.000 0.023 0.000 1.139 23 F CB 0.795 39.809 39.000 0.023 0.000 1.120 23 F HN -0.368 nan 8.300 nan 0.000 0.493 24 V N 7.537 127.112 119.914 -0.564 0.000 2.455 24 V HA 0.119 4.239 4.120 -0.000 0.000 0.273 24 V C -0.135 175.659 176.094 -0.500 0.000 1.045 24 V CA -0.553 61.520 62.300 -0.378 0.000 0.976 24 V CB 0.956 32.629 31.823 -0.251 0.000 0.993 24 V HN 0.522 nan 8.190 nan 0.000 0.475 25 V N 5.669 125.476 119.914 -0.179 0.000 2.353 25 V HA 0.231 4.351 4.120 -0.000 0.000 0.264 25 V C 0.447 176.479 176.094 -0.104 0.000 1.049 25 V CA -0.380 61.883 62.300 -0.062 0.000 0.896 25 V CB 0.942 32.827 31.823 0.103 0.000 1.025 25 V HN 0.844 nan 8.190 nan 0.000 0.475 26 N N 5.753 124.370 118.700 -0.138 0.000 2.558 26 N HA 0.346 5.086 4.740 -0.000 0.000 0.233 26 N C -0.161 175.164 175.510 -0.307 0.000 1.038 26 N CA -0.228 52.706 53.050 -0.194 0.000 0.934 26 N CB 1.014 39.410 38.487 -0.152 0.000 1.175 26 N HN 0.621 nan 8.380 nan 0.000 0.512 27 L N 2.233 123.282 121.223 -0.290 0.000 3.141 27 L HA 0.249 4.589 4.340 -0.000 0.000 0.267 27 L C 0.984 177.717 176.870 -0.228 0.000 1.281 27 L CA -0.144 54.521 54.840 -0.292 0.000 1.037 27 L CB 0.459 42.323 42.059 -0.324 0.000 1.407 27 L HN 0.369 nan 8.230 nan 0.000 0.566 28 D N -0.157 120.070 120.400 -0.288 0.000 2.162 28 D HA -0.096 4.544 4.640 -0.000 0.000 0.205 28 D C 0.938 177.223 176.300 -0.025 0.000 0.964 28 D CA 0.727 54.650 54.000 -0.130 0.000 0.847 28 D CB 0.330 41.072 40.800 -0.096 0.000 0.988 28 D HN 0.520 nan 8.370 nan 0.000 0.480 29 H N -2.463 116.665 119.070 0.097 0.000 2.508 29 H HA 0.605 5.161 4.556 -0.000 0.000 0.344 29 H C 0.645 176.104 175.328 0.219 0.000 1.192 29 H CA -0.910 55.222 56.048 0.140 0.000 1.290 29 H CB 1.288 31.101 29.762 0.085 0.000 1.571 29 H HN -0.075 nan 8.280 nan 0.000 0.555 30 G N 0.504 109.616 108.800 0.520 0.000 4.084 30 G HA2 0.059 4.019 3.960 -0.000 0.000 0.293 30 G HA3 0.059 4.019 3.960 -0.000 0.000 0.293 30 G C -0.564 174.494 174.900 0.264 0.000 1.303 30 G CA -0.436 44.904 45.100 0.401 0.000 1.289 30 G HN 0.721 nan 8.290 nan 0.000 0.609 31 D N 2.087 122.673 120.400 0.309 0.000 2.342 31 D HA 0.159 4.799 4.640 -0.000 0.000 0.260 31 D C -1.568 174.802 176.300 0.117 0.000 1.278 31 D CA -1.908 52.159 54.000 0.112 0.000 0.910 31 D CB 1.402 42.155 40.800 -0.078 0.000 1.079 31 D HN 0.131 nan 8.370 nan 0.000 0.496 32 P HA 0.023 nan 4.420 nan 0.000 0.231 32 P C 0.514 177.890 177.300 0.127 0.000 1.756 32 P CA -0.052 63.137 63.100 0.150 0.000 0.990 32 P CB -0.484 31.404 31.700 0.312 0.000 1.973 33 T N -2.938 111.654 114.554 0.063 0.000 3.118 33 T HA 0.085 4.435 4.350 -0.000 0.000 0.260 33 T C 1.741 176.464 174.700 0.038 0.000 1.139 33 T CA 0.609 62.745 62.100 0.061 0.000 1.085 33 T CB -0.240 68.665 68.868 0.061 0.000 0.934 33 T HN 0.117 nan 8.240 nan 0.000 0.518 34 A N 0.625 123.398 122.820 -0.079 0.000 2.067 34 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 34 A C 1.674 179.203 177.584 -0.092 0.000 1.158 34 A CA 0.722 52.658 52.037 -0.168 0.000 0.661 34 A CB -0.863 17.917 19.000 -0.367 0.000 0.801 34 A HN 0.623 nan 8.150 nan 0.000 0.452 35 Y N -0.463 119.973 120.300 0.227 0.000 2.511 35 Y HA 0.088 4.638 4.550 -0.000 0.000 0.279 35 Y C 2.060 178.177 175.900 0.361 0.000 1.157 35 Y CA 0.349 58.648 58.100 0.332 0.000 1.300 35 Y CB -0.300 38.445 38.460 0.475 0.000 1.052 35 Y HN 0.515 nan 8.280 nan 0.000 0.529 36 E N 0.763 121.166 120.200 0.338 0.000 2.085 36 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 36 E C 2.013 178.749 176.600 0.227 0.000 0.994 36 E CA 1.320 57.872 56.400 0.254 0.000 0.801 36 E CB 0.098 29.879 29.700 0.135 0.000 0.743 36 E HN 0.369 nan 8.360 nan 0.000 0.453 37 E N -0.068 120.242 120.200 0.183 0.000 2.049 37 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 37 E C 1.904 178.547 176.600 0.072 0.000 1.007 37 E CA 1.363 57.840 56.400 0.128 0.000 0.809 37 E CB -0.504 29.284 29.700 0.146 0.000 0.749 37 E HN 0.392 nan 8.360 nan 0.000 0.450 38 Y N 0.072 120.304 120.300 -0.114 0.000 2.014 38 Y HA -0.291 4.258 4.550 -0.000 0.000 0.272 38 Y C 2.120 177.822 175.900 -0.330 0.000 1.164 38 Y CA 2.447 60.282 58.100 -0.442 0.000 1.114 38 Y CB -1.012 36.988 38.460 -0.766 0.000 0.961 38 Y HN 0.087 nan 8.280 nan 0.000 0.489 39 W N 0.494 121.775 121.300 -0.033 0.000 2.392 39 W HA -0.123 4.537 4.660 0.000 0.000 0.279 39 W C 2.783 179.216 176.519 -0.143 0.000 1.225 39 W CA 1.425 58.695 57.345 -0.125 0.000 1.233 39 W CB -0.330 29.180 29.460 0.082 0.000 1.122 39 W HN 0.001 nan 8.180 nan 0.000 0.561 40 R N 1.283 121.833 120.500 0.083 0.000 2.075 40 R HA -0.124 4.216 4.340 -0.000 0.000 0.232 40 R C 1.836 178.106 176.300 -0.051 0.000 1.126 40 R CA 1.297 57.419 56.100 0.036 0.000 0.963 40 R CB -0.237 30.088 30.300 0.042 0.000 0.858 40 R HN 0.140 nan 8.270 nan 0.000 0.435 41 K N -0.192 120.123 120.400 -0.140 0.000 2.211 41 K HA -0.056 4.264 4.320 -0.000 0.000 0.203 41 K C 2.000 178.465 176.600 -0.225 0.000 1.050 41 K CA 0.884 57.066 56.287 -0.175 0.000 0.945 41 K CB 0.006 32.378 32.500 -0.212 0.000 0.732 41 K HN 0.153 nan 8.250 nan 0.000 0.451 42 M N 0.384 119.785 119.600 -0.332 0.000 2.267 42 M HA -0.064 4.416 4.480 -0.000 0.000 0.263 42 M C 1.273 177.504 176.300 -0.115 0.000 1.063 42 M CA 1.373 56.502 55.300 -0.284 0.000 1.090 42 M CB -1.413 31.006 32.600 -0.301 0.000 1.392 42 M HN 0.371 nan 8.290 nan 0.000 0.422 43 G N 0.818 109.578 108.800 -0.066 0.000 2.645 43 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.239 43 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.239 43 G C 0.057 174.954 174.900 -0.006 0.000 1.331 43 G CA 0.124 45.206 45.100 -0.030 0.000 0.890 43 G HN 0.347 nan 8.290 nan 0.000 0.572 44 D N 0.508 120.903 120.400 -0.008 0.000 2.311 44 D HA -0.057 4.583 4.640 -0.000 0.000 0.212 44 D C 2.400 178.699 176.300 -0.003 0.000 0.972 44 D CA 1.505 55.503 54.000 -0.003 0.000 0.887 44 D CB -0.161 40.635 40.800 -0.007 0.000 0.915 44 D HN 0.733 nan 8.370 nan 0.000 0.497 45 R N -0.382 120.115 120.500 -0.004 0.000 2.280 45 R HA 0.060 4.400 4.340 -0.000 0.000 0.207 45 R C 1.163 177.467 176.300 0.007 0.000 1.043 45 R CA 0.776 56.875 56.100 -0.003 0.000 1.006 45 R CB -0.663 29.633 30.300 -0.007 0.000 0.885 45 R HN 0.164 nan 8.270 nan 0.000 0.467 46 C N 0.355 119.670 119.300 0.024 0.000 2.634 46 C HA 0.172 4.632 4.460 -0.000 0.000 0.268 46 C C 0.535 175.520 174.990 -0.009 0.000 1.322 46 C CA -0.201 58.833 59.018 0.027 0.000 1.737 46 C CB -0.345 27.453 27.740 0.096 0.000 1.976 46 C HN 0.450 nan 8.230 nan 0.000 0.547 47 T N 2.251 116.803 114.554 -0.003 0.000 2.891 47 T HA 0.192 4.542 4.350 -0.000 0.000 0.296 47 T C -0.085 174.600 174.700 -0.025 0.000 1.025 47 T CA 0.758 62.852 62.100 -0.010 0.000 1.149 47 T CB 0.397 69.261 68.868 -0.006 0.000 1.007 47 T HN 0.146 nan 8.240 nan 0.000 0.528 48 V N 4.204 124.101 119.914 -0.027 0.000 2.459 48 V HA 0.457 4.577 4.120 -0.000 0.000 0.295 48 V C 0.358 176.437 176.094 -0.025 0.000 1.029 48 V CA -0.764 61.515 62.300 -0.035 0.000 0.874 48 V CB 2.066 33.861 31.823 -0.046 0.000 0.985 48 V HN 0.951 nan 8.190 nan 0.000 0.438 49 T N 6.231 120.770 114.554 -0.025 0.000 2.792 49 T HA 0.696 5.046 4.350 -0.000 0.000 0.280 49 T C -0.459 174.229 174.700 -0.020 0.000 0.990 49 T CA -0.147 61.942 62.100 -0.019 0.000 0.960 49 T CB 0.914 69.772 68.868 -0.017 0.000 0.939 49 T HN 0.426 nan 8.240 nan 0.000 0.439 50 I N 3.327 123.887 120.570 -0.017 0.000 2.439 50 I HA 0.401 4.571 4.170 -0.000 0.000 0.285 50 I C 0.424 176.532 176.117 -0.014 0.000 1.021 50 I CA -0.947 60.343 61.300 -0.016 0.000 1.091 50 I CB 1.637 39.627 38.000 -0.017 0.000 1.242 50 I HN 0.325 nan 8.210 nan 0.000 0.439 51 R N 3.253 123.745 120.500 -0.013 0.000 2.615 51 R HA 0.236 4.576 4.340 -0.000 0.000 0.270 51 R C 1.345 177.637 176.300 -0.012 0.000 1.081 51 R CA -0.050 56.043 56.100 -0.011 0.000 1.154 51 R CB 0.692 30.986 30.300 -0.010 0.000 1.063 51 R HN 0.871 nan 8.270 nan 0.000 0.519 52 G N 0.503 109.296 108.800 -0.012 0.000 2.462 52 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.220 52 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.220 52 G C 1.191 176.083 174.900 -0.015 0.000 1.121 52 G CA 1.023 46.115 45.100 -0.013 0.000 0.758 52 G HN 0.776 nan 8.290 nan 0.000 0.559 53 C N -0.331 118.962 119.300 -0.012 0.000 2.855 53 C HA 0.393 4.853 4.460 -0.000 0.000 0.279 53 C C -0.107 174.876 174.990 -0.011 0.000 1.270 53 C CA -1.510 57.501 59.018 -0.011 0.000 1.702 53 C CB -0.624 27.111 27.740 -0.008 0.000 1.949 53 C HN 0.115 nan 8.230 nan 0.000 0.618 54 D N 1.051 121.444 120.400 -0.012 0.000 2.348 54 D HA 0.418 5.058 4.640 -0.000 0.000 0.249 54 D C 1.003 177.296 176.300 -0.013 0.000 1.110 54 D CA -0.153 53.842 54.000 -0.009 0.000 0.967 54 D CB 0.678 41.472 40.800 -0.010 0.000 1.139 54 D HN 0.387 nan 8.370 nan 0.000 0.466 55 L N -0.490 120.730 121.223 -0.005 0.000 3.781 55 L HA -0.294 4.046 4.340 -0.000 0.000 0.426 55 L C 1.335 178.186 176.870 -0.032 0.000 1.197 55 L CA 0.136 54.973 54.840 -0.006 0.000 0.907 55 L CB -1.580 40.473 42.059 -0.009 0.000 1.812 55 L HN 0.445 nan 8.230 nan 0.000 0.956 56 M N -1.052 118.527 119.600 -0.034 0.000 2.160 56 M HA -0.019 4.461 4.480 -0.000 0.000 0.264 56 M C 1.515 177.745 176.300 -0.116 0.000 1.073 56 M CA 1.168 56.425 55.300 -0.071 0.000 1.142 56 M CB 0.084 32.654 32.600 -0.049 0.000 1.358 56 M HN 0.446 nan 8.290 nan 0.000 0.422 57 S N -0.624 115.046 115.700 -0.048 0.000 2.573 57 S HA -0.024 4.446 4.470 -0.000 0.000 0.277 57 S C 0.720 175.252 174.600 -0.113 0.000 1.346 57 S CA -0.223 57.955 58.200 -0.037 0.000 1.034 57 S CB 0.418 63.694 63.200 0.127 0.000 0.879 57 S HN 0.281 nan 8.310 nan 0.000 0.528 58 Y N 1.853 122.004 120.300 -0.247 0.000 2.352 58 Y HA 0.058 4.607 4.550 -0.000 0.000 0.292 58 Y C 0.442 176.149 175.900 -0.322 0.000 1.136 58 Y CA 0.713 58.566 58.100 -0.412 0.000 1.227 58 Y CB 0.039 38.014 38.460 -0.808 0.000 0.991 58 Y HN 0.507 nan 8.280 nan 0.000 0.545 59 F N -1.378 118.760 119.950 0.313 0.000 2.385 59 F HA 0.260 4.786 4.527 -0.000 0.000 0.336 59 F C 1.163 177.121 175.800 0.264 0.000 1.100 59 F CA -0.367 57.820 58.000 0.311 0.000 1.116 59 F CB 1.280 40.311 39.000 0.051 0.000 1.166 59 F HN -0.336 nan 8.300 nan 0.000 0.511 60 S N -0.236 115.755 115.700 0.485 0.000 2.506 60 S HA 0.039 4.509 4.470 -0.000 0.000 0.230 60 S C -0.520 174.223 174.600 0.238 0.000 1.066 60 S CA 0.373 58.749 58.200 0.293 0.000 0.940 60 S CB 0.117 63.465 63.200 0.247 0.000 0.818 60 S HN 0.745 nan 8.310 nan 0.000 0.518 61 D N -0.187 120.385 120.400 0.286 0.000 2.369 61 D HA 0.207 4.847 4.640 -0.000 0.000 0.212 61 D C 0.254 176.684 176.300 0.217 0.000 1.326 61 D CA -0.202 53.911 54.000 0.190 0.000 0.933 61 D CB 0.318 41.194 40.800 0.127 0.000 1.516 61 D HN -0.206 nan 8.370 nan 0.000 0.557 62 M N 1.787 121.459 119.600 0.121 0.000 2.630 62 M HA 0.016 4.496 4.480 -0.000 0.000 0.254 62 M C 1.449 177.795 176.300 0.077 0.000 1.092 62 M CA 0.767 56.106 55.300 0.064 0.000 1.087 62 M CB -1.006 31.522 32.600 -0.121 0.000 1.453 62 M HN 0.416 nan 8.290 nan 0.000 0.509 63 T N 0.545 115.145 114.554 0.076 0.000 3.023 63 T HA 0.016 4.366 4.350 -0.000 0.000 0.266 63 T C 0.957 175.707 174.700 0.083 0.000 1.093 63 T CA 0.546 62.683 62.100 0.062 0.000 1.129 63 T CB 0.003 68.900 68.868 0.047 0.000 0.899 63 T HN 0.307 nan 8.240 nan 0.000 0.491 64 N N 1.087 119.853 118.700 0.110 0.000 2.492 64 N HA 0.259 4.999 4.740 -0.000 0.000 0.289 64 N C 0.784 176.357 175.510 0.105 0.000 1.133 64 N CA -0.464 52.646 53.050 0.100 0.000 0.961 64 N CB 1.718 40.247 38.487 0.070 0.000 1.186 64 N HN -0.031 nan 8.380 nan 0.000 0.493 65 L N 1.702 122.964 121.223 0.065 0.000 2.013 65 L HA -0.056 4.284 4.340 -0.000 0.000 0.212 65 L C 1.016 177.841 176.870 -0.076 0.000 1.073 65 L CA 1.721 56.559 54.840 -0.003 0.000 0.753 65 L CB -0.256 41.733 42.059 -0.117 0.000 0.890 65 L HN 0.603 nan 8.230 nan 0.000 0.432 66 C N 2.291 121.476 119.300 -0.191 0.000 2.183 66 C HA 0.179 4.639 4.460 -0.000 0.000 0.409 66 C C 1.581 176.300 174.990 -0.452 0.000 1.022 66 C CA -0.864 57.813 59.018 -0.569 0.000 1.367 66 C CB -1.635 25.760 27.740 -0.574 0.000 1.650 66 C HN 0.732 nan 8.230 nan 0.000 0.499 67 W N 3.303 124.499 121.300 -0.173 0.000 2.848 67 W HA 0.061 4.721 4.660 0.000 0.000 0.241 67 W C 0.695 177.293 176.519 0.132 0.000 1.289 67 W CA -0.340 57.026 57.345 0.035 0.000 1.396 67 W CB -1.070 28.500 29.460 0.183 0.000 1.138 67 W HN 0.803 nan 8.180 nan 0.000 0.677 68 F N -0.016 119.965 119.950 0.052 0.000 2.639 68 F HA 0.448 4.975 4.527 -0.000 0.000 0.302 68 F C 0.099 175.931 175.800 0.052 0.000 1.097 68 F CA -1.038 57.015 58.000 0.089 0.000 1.294 68 F CB -0.979 37.911 39.000 -0.184 0.000 1.027 68 F HN -0.225 nan 8.300 nan 0.000 0.550 69 L N 2.079 123.286 121.223 -0.026 0.000 2.264 69 L HA 0.460 4.800 4.340 -0.000 0.000 0.289 69 L C -0.176 176.726 176.870 0.052 0.000 1.044 69 L CA -0.662 54.177 54.840 -0.001 0.000 0.807 69 L CB 0.759 42.753 42.059 -0.108 0.000 1.192 69 L HN 0.055 nan 8.230 nan 0.000 0.425 70 E N 6.670 126.904 120.200 0.056 0.000 2.290 70 E HA 0.240 4.590 4.350 -0.000 0.000 0.277 70 E C -1.910 174.688 176.600 -0.004 0.000 1.035 70 E CA -1.736 54.687 56.400 0.038 0.000 0.873 70 E CB 1.286 31.001 29.700 0.026 0.000 1.029 70 E HN 0.484 nan 8.360 nan 0.000 0.419 71 P HA -0.249 nan 4.420 nan 0.000 0.215 71 P C 0.780 178.050 177.300 -0.050 0.000 1.163 71 P CA 1.514 64.603 63.100 -0.019 0.000 0.894 71 P CB 0.138 31.836 31.700 -0.004 0.000 0.791 72 E N -0.340 119.828 120.200 -0.053 0.000 2.267 72 E HA -0.181 4.169 4.350 -0.000 0.000 0.197 72 E C 1.886 178.411 176.600 -0.124 0.000 0.998 72 E CA 1.071 57.423 56.400 -0.080 0.000 0.830 72 E CB -1.240 28.417 29.700 -0.072 0.000 0.751 72 E HN 0.243 nan 8.360 nan 0.000 0.491 73 L N 1.315 122.461 121.223 -0.128 0.000 2.102 73 L HA 0.010 4.350 4.340 -0.000 0.000 0.202 73 L C 2.483 179.215 176.870 -0.230 0.000 1.076 73 L CA 1.844 56.568 54.840 -0.193 0.000 0.761 73 L CB -0.505 41.461 42.059 -0.155 0.000 0.921 73 L HN 0.075 nan 8.230 nan 0.000 0.444 74 E N -0.485 119.619 120.200 -0.161 0.000 2.070 74 E HA -0.285 4.065 4.350 -0.000 0.000 0.197 74 E C 1.642 178.142 176.600 -0.166 0.000 1.004 74 E CA 1.812 58.118 56.400 -0.157 0.000 0.805 74 E CB -0.035 29.614 29.700 -0.085 0.000 0.744 74 E HN 0.539 nan 8.360 nan 0.000 0.451 75 D N -0.021 120.300 120.400 -0.132 0.000 2.117 75 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 75 D C 1.822 178.033 176.300 -0.148 0.000 0.987 75 D CA 1.410 55.342 54.000 -0.114 0.000 0.829 75 D CB -0.414 40.334 40.800 -0.087 0.000 0.961 75 D HN 0.310 nan 8.370 nan 0.000 0.460 76 A N 0.742 123.444 122.820 -0.196 0.000 1.883 76 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 76 A C 2.411 179.807 177.584 -0.313 0.000 1.186 76 A CA 1.046 52.940 52.037 -0.238 0.000 0.624 76 A CB -0.777 18.055 19.000 -0.280 0.000 0.822 76 A HN 0.206 nan 8.150 nan 0.000 0.444 77 I N -0.504 119.804 120.570 -0.438 0.000 2.163 77 I HA -0.308 3.862 4.170 -0.000 0.000 0.243 77 I C 2.524 178.488 176.117 -0.256 0.000 1.085 77 I CA 1.811 62.748 61.300 -0.604 0.000 1.347 77 I CB -0.324 37.120 38.000 -0.927 0.000 1.044 77 I HN 0.298 nan 8.210 nan 0.000 0.408 78 K N 0.496 120.810 120.400 -0.144 0.000 2.063 78 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 78 K C 1.731 178.322 176.600 -0.015 0.000 1.048 78 K CA 1.659 57.930 56.287 -0.026 0.000 0.928 78 K CB -0.227 32.247 32.500 -0.044 0.000 0.713 78 K HN 0.325 nan 8.250 nan 0.000 0.442 79 D N 1.026 121.388 120.400 -0.062 0.000 2.117 79 D HA -0.153 4.487 4.640 -0.000 0.000 0.198 79 D C 1.874 178.164 176.300 -0.017 0.000 0.982 79 D CA 0.653 54.631 54.000 -0.037 0.000 0.828 79 D CB -0.179 40.587 40.800 -0.056 0.000 0.967 79 D HN 0.030 nan 8.370 nan 0.000 0.464 80 L N 1.031 122.213 121.223 -0.069 0.000 2.017 80 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 80 L C 2.199 179.078 176.870 0.014 0.000 1.073 80 L CA 1.796 56.615 54.840 -0.036 0.000 0.745 80 L CB -0.747 41.232 42.059 -0.133 0.000 0.894 80 L HN 0.185 nan 8.230 nan 0.000 0.432 81 H N -0.888 118.216 119.070 0.058 0.000 2.423 81 H HA -0.048 4.508 4.556 -0.000 0.000 0.297 81 H C 2.046 177.370 175.328 -0.007 0.000 1.075 81 H CA 1.142 57.187 56.048 -0.004 0.000 1.342 81 H CB -0.266 29.469 29.762 -0.045 0.000 1.395 81 H HN 0.381 nan 8.280 nan 0.000 0.530 82 G N 0.036 108.904 108.800 0.114 0.000 2.408 82 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.217 82 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.217 82 G C 1.887 176.834 174.900 0.078 0.000 1.150 82 G CA 0.837 45.980 45.100 0.071 0.000 0.776 82 G HN 0.368 nan 8.290 nan 0.000 0.542 83 V N 0.122 120.098 119.914 0.103 0.000 2.535 83 V HA -0.015 4.105 4.120 -0.000 0.000 0.246 83 V C 2.786 179.025 176.094 0.242 0.000 1.045 83 V CA 1.408 63.801 62.300 0.155 0.000 1.058 83 V CB 0.141 32.067 31.823 0.171 0.000 0.689 83 V HN 0.168 nan 8.190 nan 0.000 0.461 84 V N 0.803 120.823 119.914 0.177 0.000 2.535 84 V HA 0.264 4.383 4.120 -0.000 0.000 0.246 84 V C 2.032 178.135 176.094 0.016 0.000 1.045 84 V CA 1.358 63.690 62.300 0.054 0.000 1.058 84 V CB -0.829 30.927 31.823 -0.112 0.000 0.689 84 V HN 0.803 nan 8.190 nan 0.000 0.461 85 G N 1.920 110.728 108.800 0.014 0.000 2.160 85 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.251 85 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.251 85 G C 0.567 175.419 174.900 -0.080 0.000 1.008 85 G CA 0.676 45.771 45.100 -0.009 0.000 0.724 85 G HN 0.681 nan 8.290 nan 0.000 0.514 86 N N 0.029 118.629 118.700 -0.168 0.000 2.424 86 N HA 0.490 5.230 4.740 -0.000 0.000 0.178 86 N C 0.708 176.186 175.510 -0.052 0.000 1.060 86 N CA 1.198 54.104 53.050 -0.239 0.000 0.901 86 N CB 0.181 38.265 38.487 -0.672 0.000 0.979 86 N HN 1.459 nan 8.380 nan 0.000 0.451 87 A N -0.487 122.277 122.820 -0.094 0.000 2.515 87 A HA 0.816 5.136 4.320 -0.000 0.000 0.298 87 A C -1.085 176.419 177.584 -0.132 0.000 1.059 87 A CA -0.558 51.403 52.037 -0.127 0.000 0.698 87 A CB 1.313 20.145 19.000 -0.279 0.000 1.289 87 A HN 0.346 nan 8.150 nan 0.000 0.404 88 A N 0.596 123.360 122.820 -0.094 0.000 2.327 88 A HA 0.630 4.950 4.320 -0.000 0.000 0.283 88 A C 0.934 178.481 177.584 -0.062 0.000 1.127 88 A CA 0.374 52.369 52.037 -0.070 0.000 0.810 88 A CB 0.042 19.000 19.000 -0.069 0.000 1.066 88 A HN 1.854 nan 8.150 nan 0.000 0.492 89 T N -1.332 113.195 114.554 -0.046 0.000 3.087 89 T HA 0.154 4.504 4.350 -0.000 0.000 0.283 89 T C 0.248 174.921 174.700 -0.046 0.000 0.956 89 T CA 0.128 62.208 62.100 -0.032 0.000 0.894 89 T CB -0.190 68.672 68.868 -0.010 0.000 1.160 89 T HN 0.766 nan 8.240 nan 0.000 0.532 90 E N 1.915 122.084 120.200 -0.051 0.000 2.349 90 E HA 0.174 4.524 4.350 -0.000 0.000 0.265 90 E C -0.778 175.768 176.600 -0.089 0.000 1.064 90 E CA -0.265 56.097 56.400 -0.064 0.000 0.886 90 E CB 0.316 29.986 29.700 -0.049 0.000 1.036 90 E HN 0.136 nan 8.360 nan 0.000 0.413 91 D N 0.782 121.111 120.400 -0.119 0.000 2.708 91 D HA -0.222 4.418 4.640 -0.000 0.000 0.236 91 D C -0.368 175.793 176.300 -0.231 0.000 1.146 91 D CA 1.374 55.279 54.000 -0.159 0.000 0.662 91 D CB -1.008 39.735 40.800 -0.095 0.000 1.059 91 D HN 0.706 nan 8.370 nan 0.000 0.428 92 R N -1.359 118.958 120.500 -0.306 0.000 2.643 92 R HA 0.511 4.851 4.340 -0.000 0.000 0.269 92 R C -1.083 174.974 176.300 -0.404 0.000 1.037 92 R CA -0.938 54.965 56.100 -0.329 0.000 0.894 92 R CB 0.780 31.025 30.300 -0.092 0.000 1.238 92 R HN -0.148 nan 8.270 nan 0.000 0.459 93 Y N 1.730 122.047 120.300 0.028 0.000 2.299 93 Y HA 0.411 4.961 4.550 -0.000 0.000 0.326 93 Y C 0.675 176.601 175.900 0.043 0.000 1.164 93 Y CA -0.659 57.455 58.100 0.022 0.000 1.234 93 Y CB 1.000 39.467 38.460 0.012 0.000 1.219 93 Y HN 0.300 nan 8.280 nan 0.000 0.497 94 I N 3.819 124.485 120.570 0.160 0.000 2.336 94 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 94 I C -0.904 175.280 176.117 0.112 0.000 0.991 94 I CA -0.813 60.571 61.300 0.141 0.000 1.227 94 I CB 1.097 39.142 38.000 0.074 0.000 1.366 94 I HN 0.260 nan 8.210 nan 0.000 0.466 95 V N 6.903 126.912 119.914 0.158 0.000 2.531 95 V HA 0.352 4.472 4.120 -0.000 0.000 0.301 95 V C 0.056 176.273 176.094 0.206 0.000 1.034 95 V CA -0.755 61.605 62.300 0.100 0.000 0.865 95 V CB 2.011 33.892 31.823 0.096 0.000 0.995 95 V HN 0.535 nan 8.190 nan 0.000 0.424 96 V N 1.914 121.939 119.914 0.186 0.000 2.837 96 V HA 1.092 5.212 4.120 -0.000 0.000 0.310 96 V C 0.430 176.731 176.094 0.345 0.000 1.059 96 V CA -0.122 62.356 62.300 0.297 0.000 1.004 96 V CB 1.365 33.350 31.823 0.269 0.000 1.045 96 V HN 1.065 nan 8.190 nan 0.000 0.465 97 G N 0.277 109.246 108.800 0.282 0.000 2.677 97 G HA2 0.505 4.465 3.960 -0.000 0.000 0.291 97 G HA3 0.505 4.465 3.960 -0.000 0.000 0.291 97 G C -0.575 174.421 174.900 0.160 0.000 1.435 97 G CA -0.527 44.703 45.100 0.217 0.000 0.826 97 G HN 0.778 nan 8.290 nan 0.000 0.491 98 T N 1.651 116.267 114.554 0.104 0.000 3.416 98 T HA 0.463 4.813 4.350 -0.000 0.000 0.247 98 T C 0.986 175.743 174.700 0.095 0.000 0.973 98 T CA 1.265 63.415 62.100 0.084 0.000 1.166 98 T CB -0.769 68.126 68.868 0.046 0.000 1.040 98 T HN 1.971 nan 8.240 nan 0.000 0.746 99 G N 1.741 110.611 108.800 0.116 0.000 2.787 99 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.685 99 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.685 99 G C 0.899 175.851 174.900 0.087 0.000 1.437 99 G CA -0.219 44.941 45.100 0.100 0.000 0.872 99 G HN 0.480 nan 8.290 nan 0.000 0.566 100 S N -0.825 114.905 115.700 0.050 0.000 2.399 100 S HA -0.164 4.306 4.470 -0.000 0.000 0.231 100 S C 2.778 177.411 174.600 0.054 0.000 1.022 100 S CA 2.713 60.928 58.200 0.025 0.000 0.983 100 S CB -0.538 62.642 63.200 -0.033 0.000 0.803 100 S HN 2.190 nan 8.310 nan 0.000 0.480 101 T N 0.117 114.714 114.554 0.071 0.000 2.778 101 T HA -0.228 4.122 4.350 -0.000 0.000 0.269 101 T C 1.832 176.581 174.700 0.082 0.000 1.050 101 T CA 2.106 64.257 62.100 0.085 0.000 1.137 101 T CB -0.532 68.380 68.868 0.073 0.000 0.860 101 T HN 0.676 nan 8.240 nan 0.000 0.468 102 Q N -0.909 118.950 119.800 0.097 0.000 2.163 102 Q HA 0.024 4.364 4.340 -0.000 0.000 0.198 102 Q C 2.217 178.294 176.000 0.130 0.000 0.954 102 Q CA 0.624 56.514 55.803 0.145 0.000 0.851 102 Q CB -0.095 28.733 28.738 0.150 0.000 0.928 102 Q HN 0.410 nan 8.270 nan 0.000 0.459 103 L N 0.664 121.946 121.223 0.099 0.000 2.017 103 L HA -0.211 4.129 4.340 -0.000 0.000 0.208 103 L C 2.606 179.468 176.870 -0.012 0.000 1.073 103 L CA 1.395 56.276 54.840 0.068 0.000 0.745 103 L CB -1.579 40.528 42.059 0.079 0.000 0.894 103 L HN 0.483 nan 8.230 nan 0.000 0.432 104 C N -0.461 118.833 119.300 -0.010 0.000 2.413 104 C HA -0.206 4.254 4.460 -0.000 0.000 0.277 104 C C 2.806 177.718 174.990 -0.131 0.000 1.265 104 C CA 0.899 59.886 59.018 -0.053 0.000 1.752 104 C CB -0.650 27.111 27.740 0.035 0.000 1.998 104 C HN 0.567 nan 8.230 nan 0.000 0.489 105 Q N -0.214 119.509 119.800 -0.127 0.000 2.311 105 Q HA 0.037 4.377 4.340 -0.000 0.000 0.203 105 Q C 2.372 178.022 176.000 -0.584 0.000 0.954 105 Q CA 1.245 56.901 55.803 -0.246 0.000 0.885 105 Q CB -0.168 28.534 28.738 -0.060 0.000 0.963 105 Q HN 0.788 nan 8.270 nan 0.000 0.471 106 A N 0.902 123.401 122.820 -0.535 0.000 1.929 106 A HA 0.020 4.340 4.320 -0.000 0.000 0.216 106 A C 2.220 179.631 177.584 -0.290 0.000 1.176 106 A CA 1.278 52.928 52.037 -0.646 0.000 0.628 106 A CB -0.447 18.478 19.000 -0.124 0.000 0.816 106 A HN 0.353 nan 8.150 nan 0.000 0.444 107 A N -0.484 122.220 122.820 -0.194 0.000 1.897 107 A HA 0.065 4.385 4.320 -0.000 0.000 0.215 107 A C 2.176 179.658 177.584 -0.171 0.000 1.181 107 A CA 1.614 53.569 52.037 -0.137 0.000 0.620 107 A CB -0.800 18.126 19.000 -0.124 0.000 0.821 107 A HN 0.336 nan 8.150 nan 0.000 0.443 108 V N -0.109 119.660 119.914 -0.242 0.000 2.358 108 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 108 V C 2.532 178.486 176.094 -0.233 0.000 1.047 108 V CA 2.117 64.240 62.300 -0.295 0.000 1.035 108 V CB -0.993 30.558 31.823 -0.454 0.000 0.658 108 V HN 0.786 nan 8.190 nan 0.000 0.452 109 H N 0.818 119.701 119.070 -0.312 0.000 2.293 109 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 109 H C 2.288 177.583 175.328 -0.055 0.000 1.082 109 H CA 2.096 58.064 56.048 -0.135 0.000 1.308 109 H CB -0.048 29.567 29.762 -0.245 0.000 1.375 109 H HN 0.365 nan 8.280 nan 0.000 0.495 110 A N 1.511 124.355 122.820 0.039 0.000 1.865 110 A HA -0.141 4.178 4.320 -0.000 0.000 0.217 110 A C 2.935 180.491 177.584 -0.047 0.000 1.191 110 A CA 1.596 53.654 52.037 0.035 0.000 0.623 110 A CB -1.054 17.971 19.000 0.042 0.000 0.826 110 A HN 0.450 nan 8.150 nan 0.000 0.444 111 L N -0.479 120.699 121.223 -0.074 0.000 2.083 111 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 111 L C 2.784 179.606 176.870 -0.078 0.000 1.083 111 L CA 1.457 56.248 54.840 -0.083 0.000 0.752 111 L CB -0.339 41.652 42.059 -0.114 0.000 0.899 111 L HN 0.341 nan 8.230 nan 0.000 0.433 112 S N -1.204 114.446 115.700 -0.083 0.000 2.406 112 S HA -0.122 4.348 4.470 -0.000 0.000 0.228 112 S C 2.201 176.753 174.600 -0.080 0.000 1.020 112 S CA 1.086 59.258 58.200 -0.048 0.000 0.965 112 S CB 0.062 63.288 63.200 0.043 0.000 0.798 112 S HN 0.292 nan 8.310 nan 0.000 0.488 113 S N 1.328 116.944 115.700 -0.140 0.000 2.383 113 S HA 0.126 4.596 4.470 -0.000 0.000 0.227 113 S C 1.544 176.111 174.600 -0.054 0.000 1.026 113 S CA 0.793 58.920 58.200 -0.121 0.000 0.981 113 S CB -0.198 62.924 63.200 -0.130 0.000 0.818 113 S HN 0.402 nan 8.310 nan 0.000 0.472 114 L N 0.806 122.002 121.223 -0.045 0.000 2.558 114 L HA 0.258 4.598 4.340 -0.000 0.000 0.225 114 L C 1.078 177.933 176.870 -0.026 0.000 1.128 114 L CA -0.358 54.466 54.840 -0.027 0.000 0.868 114 L CB -0.501 41.544 42.059 -0.023 0.000 1.006 114 L HN 0.163 nan 8.230 nan 0.000 0.454 115 A N 1.043 123.844 122.820 -0.032 0.000 2.448 115 A HA 0.084 4.404 4.320 -0.000 0.000 0.239 115 A C 1.482 179.058 177.584 -0.013 0.000 1.080 115 A CA -0.166 51.857 52.037 -0.023 0.000 0.779 115 A CB 0.219 19.206 19.000 -0.020 0.000 1.026 115 A HN 0.493 nan 8.150 nan 0.000 0.499 116 R N 0.121 120.617 120.500 -0.006 0.000 2.236 116 R HA 0.071 4.411 4.340 -0.000 0.000 0.208 116 R C 0.201 176.501 176.300 -0.000 0.000 1.036 116 R CA 1.122 57.221 56.100 -0.002 0.000 1.001 116 R CB -0.355 29.947 30.300 0.002 0.000 0.896 116 R HN 0.725 nan 8.270 nan 0.000 0.464 117 S N -0.578 115.124 115.700 0.003 0.000 2.547 117 S HA 0.377 4.847 4.470 -0.000 0.000 0.270 117 S C -1.352 173.251 174.600 0.006 0.000 1.150 117 S CA -1.161 57.041 58.200 0.003 0.000 0.850 117 S CB 2.302 65.507 63.200 0.008 0.000 1.118 117 S HN 0.218 nan 8.310 nan 0.000 0.461 118 Q N 0.684 120.484 119.800 -0.000 0.000 2.433 118 Q HA 0.649 4.989 4.340 -0.000 0.000 0.279 118 Q C -2.748 173.250 176.000 -0.003 0.000 1.105 118 Q CA -2.117 53.685 55.803 -0.002 0.000 0.815 118 Q CB 1.732 30.457 28.738 -0.022 0.000 1.403 118 Q HN 0.639 nan 8.270 nan 0.000 0.435 119 P HA 0.171 nan 4.420 nan 0.000 0.279 119 P C -0.740 176.591 177.300 0.052 0.000 1.239 119 P CA -0.317 62.788 63.100 0.009 0.000 0.789 119 P CB 0.882 32.578 31.700 -0.006 0.000 0.933 120 V N 2.495 122.455 119.914 0.077 0.000 2.530 120 V HA 0.073 4.193 4.120 -0.000 0.000 0.282 120 V C 0.915 177.070 176.094 0.102 0.000 1.048 120 V CA -0.101 62.251 62.300 0.086 0.000 0.997 120 V CB 0.758 32.616 31.823 0.057 0.000 0.987 120 V HN 0.605 nan 8.190 nan 0.000 0.477 121 S N 3.868 119.634 115.700 0.109 0.000 2.531 121 S HA 0.395 4.865 4.470 -0.000 0.000 0.279 121 S C -0.171 174.366 174.600 -0.106 0.000 1.305 121 S CA -0.420 57.807 58.200 0.046 0.000 1.058 121 S CB 1.009 64.314 63.200 0.176 0.000 0.899 121 S HN 0.502 nan 8.310 nan 0.000 0.493 122 V N 4.607 124.408 119.914 -0.189 0.000 2.487 122 V HA 0.695 4.815 4.120 -0.000 0.000 0.298 122 V C -0.036 175.688 176.094 -0.616 0.000 1.028 122 V CA -0.645 61.498 62.300 -0.261 0.000 0.860 122 V CB 1.288 33.091 31.823 -0.033 0.000 0.991 122 V HN 0.759 nan 8.190 nan 0.000 0.427 123 V N 1.378 120.893 119.914 -0.666 0.000 3.181 123 V HA 1.099 5.219 4.120 -0.000 0.000 0.308 123 V C -0.509 175.261 176.094 -0.539 0.000 1.214 123 V CA -0.902 60.872 62.300 -0.877 0.000 1.053 123 V CB 2.018 33.321 31.823 -0.867 0.000 1.069 123 V HN 1.425 nan 8.190 nan 0.000 0.441 124 A N 1.060 123.639 122.820 -0.401 0.000 2.513 124 A HA 0.941 5.261 4.320 -0.000 0.000 0.296 124 A C -0.098 177.550 177.584 0.107 0.000 1.052 124 A CA -0.235 51.752 52.037 -0.083 0.000 0.714 124 A CB 1.158 20.257 19.000 0.165 0.000 1.279 124 A HN 2.554 nan 8.150 nan 0.000 0.397 125 A N 1.268 124.073 122.820 -0.026 0.000 2.565 125 A HA 0.508 4.828 4.320 -0.000 0.000 0.237 125 A C 0.828 178.589 177.584 0.294 0.000 1.053 125 A CA 0.677 52.698 52.037 -0.027 0.000 0.755 125 A CB -0.161 18.676 19.000 -0.271 0.000 0.980 125 A HN 2.361 nan 8.150 nan 0.000 0.506 126 A N 4.573 127.610 122.820 0.363 0.000 2.327 126 A HA 0.678 4.998 4.320 -0.000 0.000 0.283 126 A C -1.862 175.756 177.584 0.055 0.000 1.127 126 A CA -1.486 50.609 52.037 0.097 0.000 0.810 126 A CB -0.080 18.953 19.000 0.055 0.000 1.066 126 A HN 0.758 nan 8.150 nan 0.000 0.492 127 P HA 0.500 nan 4.420 nan 0.000 0.274 127 P C -1.055 176.067 177.300 -0.298 0.000 1.231 127 P CA 0.117 62.966 63.100 -0.419 0.000 0.790 127 P CB 0.556 31.915 31.700 -0.568 0.000 0.951 128 F N -1.031 118.924 119.950 0.008 0.000 2.640 128 F HA 0.450 4.976 4.527 -0.000 0.000 0.324 128 F C -0.556 175.264 175.800 0.034 0.000 1.077 128 F CA -2.339 55.714 58.000 0.089 0.000 0.965 128 F CB -0.147 39.016 39.000 0.272 0.000 1.351 128 F HN 0.156 nan 8.300 nan 0.000 0.487 129 Y N 2.571 122.971 120.300 0.165 0.000 2.730 129 Y HA 0.199 4.749 4.550 -0.000 0.000 0.354 129 Y C 1.820 177.647 175.900 -0.123 0.000 1.139 129 Y CA -0.232 57.736 58.100 -0.220 0.000 1.516 129 Y CB 0.122 38.113 38.460 -0.783 0.000 1.204 129 Y HN 0.816 nan 8.280 nan 0.000 0.520 130 S N 1.881 117.501 115.700 -0.133 0.000 2.389 130 S HA -0.290 4.180 4.470 -0.000 0.000 0.231 130 S C 1.724 176.028 174.600 -0.494 0.000 1.052 130 S CA 2.134 60.232 58.200 -0.170 0.000 1.053 130 S CB -0.921 62.205 63.200 -0.123 0.000 0.886 130 S HN 0.737 nan 8.310 nan 0.000 0.456 131 T N 0.753 114.725 114.554 -0.970 0.000 2.897 131 T HA -0.045 4.305 4.350 -0.000 0.000 0.271 131 T C 1.248 175.540 174.700 -0.679 0.000 1.084 131 T CA 1.359 62.912 62.100 -0.912 0.000 1.123 131 T CB -0.535 67.606 68.868 -1.212 0.000 0.865 131 T HN 0.504 nan 8.240 nan 0.000 0.496 132 Y N 1.135 121.016 120.300 -0.697 0.000 2.224 132 Y HA -0.085 4.465 4.550 -0.000 0.000 0.289 132 Y C 2.551 177.929 175.900 -0.869 0.000 1.146 132 Y CA -0.461 57.293 58.100 -0.576 0.000 1.182 132 Y CB -1.177 37.006 38.460 -0.462 0.000 0.983 132 Y HN 0.081 nan 8.280 nan 0.000 0.524 133 V N 0.779 120.156 119.914 -0.895 0.000 2.343 133 V HA -0.263 3.857 4.120 -0.000 0.000 0.247 133 V C 2.125 177.888 176.094 -0.552 0.000 1.051 133 V CA 2.245 63.879 62.300 -1.111 0.000 1.036 133 V CB -0.678 30.657 31.823 -0.813 0.000 0.654 133 V HN 0.469 nan 8.190 nan 0.000 0.451 134 E N 0.258 120.232 120.200 -0.377 0.000 2.152 134 E HA -0.217 4.133 4.350 -0.000 0.000 0.192 134 E C 1.931 178.422 176.600 -0.181 0.000 0.983 134 E CA 1.156 57.418 56.400 -0.230 0.000 0.818 134 E CB -0.325 29.231 29.700 -0.241 0.000 0.758 134 E HN 0.679 nan 8.360 nan 0.000 0.467 135 E N 0.921 120.982 120.200 -0.232 0.000 2.153 135 E HA -0.112 4.238 4.350 -0.000 0.000 0.194 135 E C 1.497 178.171 176.600 0.123 0.000 0.988 135 E CA 1.737 58.065 56.400 -0.119 0.000 0.811 135 E CB -0.032 29.610 29.700 -0.097 0.000 0.746 135 E HN 0.383 nan 8.360 nan 0.000 0.466 136 T N -2.639 111.935 114.554 0.034 0.000 3.186 136 T HA 0.187 4.537 4.350 -0.000 0.000 0.257 136 T C 1.094 176.001 174.700 0.344 0.000 1.029 136 T CA 0.000 62.211 62.100 0.185 0.000 0.916 136 T CB 0.680 69.614 68.868 0.109 0.000 1.041 136 T HN -0.098 nan 8.240 nan 0.000 0.562 137 T N 0.185 114.901 114.554 0.271 0.000 3.177 137 T HA 0.132 4.482 4.350 -0.000 0.000 0.262 137 T C 1.373 176.210 174.700 0.228 0.000 0.959 137 T CA 0.080 62.304 62.100 0.207 0.000 0.996 137 T CB -0.445 68.479 68.868 0.094 0.000 1.185 137 T HN 0.574 nan 8.240 nan 0.000 0.486 138 Y N 2.788 123.108 120.300 0.033 0.000 2.283 138 Y HA -0.127 4.423 4.550 -0.000 0.000 0.285 138 Y C 1.931 177.856 175.900 0.042 0.000 1.176 138 Y CA 1.064 59.181 58.100 0.027 0.000 1.229 138 Y CB -0.783 37.686 38.460 0.015 0.000 0.975 138 Y HN 0.167 nan 8.280 nan 0.000 0.537 139 V N -2.033 117.682 119.914 -0.332 0.000 3.660 139 V HA 0.315 4.435 4.120 -0.000 0.000 0.276 139 V C 0.841 176.846 176.094 -0.148 0.000 1.317 139 V CA -0.058 62.026 62.300 -0.361 0.000 1.097 139 V CB -0.581 30.963 31.823 -0.465 0.000 0.863 139 V HN 0.421 nan 8.190 nan 0.000 0.438 140 R N 0.686 121.142 120.500 -0.074 0.000 3.267 140 R HA -0.146 4.194 4.340 -0.000 0.000 0.254 140 R C 0.367 176.586 176.300 -0.135 0.000 0.993 140 R CA 0.829 56.888 56.100 -0.069 0.000 0.670 140 R CB -2.264 28.008 30.300 -0.047 0.000 1.125 140 R HN 0.670 nan 8.270 nan 0.000 0.434 141 S N -0.793 114.762 115.700 -0.243 0.000 2.545 141 S HA 0.418 4.888 4.470 -0.000 0.000 0.275 141 S C 1.523 175.870 174.600 -0.421 0.000 1.299 141 S CA 0.090 58.067 58.200 -0.372 0.000 1.048 141 S CB 1.494 64.332 63.200 -0.605 0.000 0.938 141 S HN 0.465 nan 8.310 nan 0.000 0.496 142 G N 3.619 112.259 108.800 -0.266 0.000 2.985 142 G HA2 0.042 4.002 3.960 -0.000 0.000 0.209 142 G HA3 0.042 4.002 3.960 -0.000 0.000 0.209 142 G C 0.993 175.770 174.900 -0.204 0.000 1.165 142 G CA -0.047 44.938 45.100 -0.192 0.000 0.776 142 G HN 0.730 nan 8.290 nan 0.000 0.541 143 M N -0.426 118.989 119.600 -0.309 0.000 2.492 143 M HA 0.228 4.708 4.480 -0.000 0.000 0.262 143 M C 0.024 176.292 176.300 -0.054 0.000 1.090 143 M CA 0.564 55.762 55.300 -0.171 0.000 1.110 143 M CB 0.100 32.649 32.600 -0.085 0.000 1.407 143 M HN 0.433 nan 8.290 nan 0.000 0.470 144 Y N -3.221 117.076 120.300 -0.004 0.000 2.713 144 Y HA 0.680 5.230 4.550 -0.000 0.000 0.335 144 Y C -1.231 174.690 175.900 0.035 0.000 1.222 144 Y CA -2.148 55.956 58.100 0.005 0.000 1.061 144 Y CB 0.851 39.309 38.460 -0.004 0.000 1.314 144 Y HN -0.212 nan 8.280 nan 0.000 0.453 145 K N 1.550 122.103 120.400 0.256 0.000 2.535 145 K HA 0.186 4.506 4.320 -0.000 0.000 0.251 145 K C -1.925 174.804 176.600 0.215 0.000 0.942 145 K CA -0.684 55.723 56.287 0.200 0.000 0.798 145 K CB 1.887 34.447 32.500 0.099 0.000 1.267 145 K HN 0.908 nan 8.250 nan 0.000 0.434 146 W N 6.228 127.568 121.300 0.066 0.000 2.605 146 W HA 0.080 4.739 4.660 -0.000 0.000 0.327 146 W C -0.215 176.298 176.519 -0.010 0.000 1.332 146 W CA 0.102 57.438 57.345 -0.014 0.000 1.403 146 W CB 0.865 30.310 29.460 -0.026 0.000 1.452 146 W HN 0.749 nan 8.180 nan 0.000 0.503 147 E N 3.766 123.588 120.200 -0.629 0.000 2.472 147 E HA 0.169 4.519 4.350 -0.000 0.000 0.196 147 E C 1.391 177.616 176.600 -0.626 0.000 1.033 147 E CA 0.755 56.893 56.400 -0.436 0.000 0.886 147 E CB 0.431 30.047 29.700 -0.141 0.000 0.944 147 E HN 0.807 nan 8.360 nan 0.000 0.492 148 G N 1.923 109.862 108.800 -1.436 0.000 2.499 148 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 148 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 148 G C -0.407 174.224 174.900 -0.447 0.000 1.251 148 G CA -0.253 44.358 45.100 -0.815 0.000 0.917 148 G HN 0.247 nan 8.290 nan 0.000 0.580 149 D N 1.391 121.838 120.400 0.079 0.000 2.648 149 D HA 0.344 4.984 4.640 -0.000 0.000 0.229 149 D C 1.564 177.865 176.300 0.001 0.000 1.119 149 D CA 1.184 55.299 54.000 0.192 0.000 0.850 149 D CB 0.931 41.900 40.800 0.282 0.000 1.169 149 D HN 1.155 nan 8.370 nan 0.000 0.489 150 A N 4.158 126.925 122.820 -0.089 0.000 1.968 150 A HA -0.115 4.205 4.320 -0.000 0.000 0.217 150 A C 2.045 179.568 177.584 -0.101 0.000 1.169 150 A CA 0.633 52.533 52.037 -0.228 0.000 0.638 150 A CB -0.639 18.135 19.000 -0.376 0.000 0.812 150 A HN 0.801 nan 8.150 nan 0.000 0.446 151 W N 0.092 121.413 121.300 0.035 0.000 2.311 151 W HA -0.086 4.574 4.660 0.000 0.000 0.326 151 W C 2.043 178.588 176.519 0.043 0.000 1.239 151 W CA 1.111 58.478 57.345 0.037 0.000 1.258 151 W CB -0.526 28.953 29.460 0.032 0.000 1.165 151 W HN 0.373 nan 8.180 nan 0.000 0.466 152 G N -0.776 108.207 108.800 0.305 0.000 3.574 152 G HA2 0.157 4.117 3.960 -0.000 0.000 0.262 152 G HA3 0.157 4.117 3.960 -0.000 0.000 0.262 152 G C -1.233 173.747 174.900 0.133 0.000 1.231 152 G CA -0.587 44.617 45.100 0.174 0.000 1.608 152 G HN 0.055 nan 8.290 nan 0.000 0.628 153 F N 2.068 121.986 119.950 -0.053 0.000 2.361 153 F HA 0.329 4.856 4.527 -0.000 0.000 0.364 153 F C 0.527 176.231 175.800 -0.160 0.000 1.117 153 F CA -1.135 56.780 58.000 -0.141 0.000 1.071 153 F CB 1.399 40.262 39.000 -0.228 0.000 1.188 153 F HN 0.308 nan 8.300 nan 0.000 0.464 154 D N 3.829 123.797 120.400 -0.719 0.000 2.525 154 D HA 0.051 4.691 4.640 -0.000 0.000 0.231 154 D C 0.158 176.035 176.300 -0.705 0.000 1.216 154 D CA -0.303 53.353 54.000 -0.574 0.000 0.813 154 D CB 0.134 40.764 40.800 -0.284 0.000 1.108 154 D HN 0.367 nan 8.370 nan 0.000 0.524 155 K N 1.236 120.969 120.400 -1.111 0.000 2.440 155 K HA 0.058 4.378 4.320 -0.000 0.000 0.270 155 K C 0.054 176.319 176.600 -0.558 0.000 0.980 155 K CA 0.170 56.020 56.287 -0.728 0.000 0.953 155 K CB 0.692 32.809 32.500 -0.637 0.000 0.925 155 K HN -0.194 nan 8.250 nan 0.000 0.497 156 K N 0.900 121.149 120.400 -0.251 0.000 2.419 156 K HA 0.642 4.962 4.320 -0.000 0.000 0.246 156 K C 0.130 176.724 176.600 -0.010 0.000 1.037 156 K CA -0.208 56.004 56.287 -0.125 0.000 0.982 156 K CB 0.623 33.074 32.500 -0.082 0.000 1.283 156 K HN 0.815 nan 8.250 nan 0.000 0.500 157 G N -0.484 108.336 108.800 0.034 0.000 2.681 157 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.220 157 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.220 157 G C -2.508 172.489 174.900 0.162 0.000 1.353 157 G CA -0.935 44.210 45.100 0.076 0.000 0.872 157 G HN 0.483 nan 8.290 nan 0.000 0.557 158 P HA 0.538 nan 4.420 nan 0.000 0.268 158 P C -0.622 176.821 177.300 0.238 0.000 1.205 158 P CA 0.410 63.596 63.100 0.143 0.000 0.771 158 P CB 0.336 32.070 31.700 0.057 0.000 0.858 159 Y N 0.341 120.638 120.300 -0.005 0.000 2.638 159 Y HA 0.755 5.305 4.550 -0.000 0.000 0.335 159 Y C -1.720 174.094 175.900 -0.145 0.000 1.155 159 Y CA -1.537 56.521 58.100 -0.071 0.000 1.046 159 Y CB 0.963 39.389 38.460 -0.057 0.000 1.303 159 Y HN 0.152 nan 8.280 nan 0.000 0.460 160 I N 2.256 122.687 120.570 -0.232 0.000 2.466 160 I HA 0.371 4.541 4.170 -0.000 0.000 0.289 160 I C -0.934 174.997 176.117 -0.310 0.000 1.026 160 I CA -0.779 60.312 61.300 -0.348 0.000 1.078 160 I CB 2.153 39.997 38.000 -0.260 0.000 1.249 160 I HN 0.745 nan 8.210 nan 0.000 0.429 161 E N 6.849 126.839 120.200 -0.351 0.000 2.179 161 E HA 0.546 4.896 4.350 -0.000 0.000 0.275 161 E C -1.504 174.865 176.600 -0.385 0.000 0.945 161 E CA -0.712 55.497 56.400 -0.319 0.000 0.792 161 E CB 1.595 31.151 29.700 -0.239 0.000 1.125 161 E HN 0.514 nan 8.360 nan 0.000 0.397 162 L N 4.241 125.230 121.223 -0.389 0.000 2.264 162 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 162 L C -0.756 175.902 176.870 -0.353 0.000 1.044 162 L CA -0.955 53.619 54.840 -0.442 0.000 0.807 162 L CB 1.475 43.158 42.059 -0.627 0.000 1.192 162 L HN 0.319 nan 8.230 nan 0.000 0.425 163 V N 2.215 121.870 119.914 -0.431 0.000 2.350 163 V HA 0.311 4.431 4.120 -0.000 0.000 0.285 163 V C 0.065 175.997 176.094 -0.270 0.000 1.014 163 V CA -0.432 61.647 62.300 -0.368 0.000 0.831 163 V CB 1.575 33.052 31.823 -0.578 0.000 1.000 163 V HN 0.745 nan 8.190 nan 0.000 0.433 164 T N 3.316 117.821 114.554 -0.081 0.000 2.749 164 T HA 0.534 4.884 4.350 -0.000 0.000 0.287 164 T C -0.041 174.670 174.700 0.018 0.000 0.970 164 T CA -0.368 61.718 62.100 -0.024 0.000 0.980 164 T CB 1.232 70.146 68.868 0.077 0.000 0.924 164 T HN 0.614 nan 8.240 nan 0.000 0.456 165 S N 4.119 119.863 115.700 0.073 0.000 2.706 165 S HA 0.455 4.925 4.470 -0.000 0.000 0.270 165 S C -2.977 171.793 174.600 0.284 0.000 1.163 165 S CA -1.288 57.011 58.200 0.167 0.000 1.042 165 S CB 0.875 64.179 63.200 0.173 0.000 1.079 165 S HN 0.253 nan 8.310 nan 0.000 0.474 166 P HA 0.095 nan 4.420 nan 0.000 0.262 166 P C -0.421 176.955 177.300 0.126 0.000 1.182 166 P CA 0.085 63.276 63.100 0.153 0.000 0.761 166 P CB 0.228 31.996 31.700 0.113 0.000 0.795 167 N N 3.122 121.858 118.700 0.062 0.000 2.479 167 N HA 0.013 4.753 4.740 -0.000 0.000 0.257 167 N C -0.223 175.265 175.510 -0.037 0.000 1.232 167 N CA 0.136 53.199 53.050 0.022 0.000 0.920 167 N CB 0.158 38.646 38.487 0.002 0.000 1.105 167 N HN 0.229 nan 8.380 nan 0.000 0.444 168 N N 2.696 121.356 118.700 -0.067 0.000 2.417 168 N HA 0.344 5.084 4.740 -0.000 0.000 0.274 168 N C -2.211 173.182 175.510 -0.197 0.000 0.987 168 N CA -2.015 50.937 53.050 -0.163 0.000 0.912 168 N CB 1.891 40.257 38.487 -0.201 0.000 1.177 168 N HN 0.452 nan 8.380 nan 0.000 0.490 169 P HA 0.060 nan 4.420 nan 0.000 0.232 169 P C 0.384 177.482 177.300 -0.336 0.000 1.170 169 P CA 0.560 63.397 63.100 -0.439 0.000 0.824 169 P CB 0.398 31.799 31.700 -0.497 0.000 0.896 170 D N 0.095 120.138 120.400 -0.595 0.000 2.310 170 D HA -0.022 4.617 4.640 -0.000 0.000 0.212 170 D C 1.523 177.884 176.300 0.101 0.000 0.965 170 D CA 1.206 54.997 54.000 -0.349 0.000 0.879 170 D CB -1.350 39.133 40.800 -0.527 0.000 0.921 170 D HN 0.264 nan 8.370 nan 0.000 0.510 171 G N -0.708 108.116 108.800 0.040 0.000 2.153 171 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.252 171 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.252 171 G C 0.295 175.261 174.900 0.110 0.000 0.994 171 G CA 0.522 45.650 45.100 0.048 0.000 0.698 171 G HN 0.512 nan 8.290 nan 0.000 0.521 172 T N 1.386 116.024 114.554 0.140 0.000 2.913 172 T HA 0.514 4.864 4.350 -0.000 0.000 0.297 172 T C 0.984 175.748 174.700 0.108 0.000 1.029 172 T CA -0.298 61.901 62.100 0.165 0.000 1.104 172 T CB 1.277 70.219 68.868 0.122 0.000 0.964 172 T HN 0.167 nan 8.240 nan 0.000 0.532 173 I N 3.546 124.184 120.570 0.114 0.000 2.416 173 I HA 0.258 4.428 4.170 -0.000 0.000 0.288 173 I C 0.946 177.117 176.117 0.091 0.000 1.051 173 I CA 0.233 61.590 61.300 0.096 0.000 1.375 173 I CB 0.209 38.265 38.000 0.093 0.000 1.407 173 I HN 0.505 nan 8.210 nan 0.000 0.516 174 R N 4.154 124.701 120.500 0.078 0.000 2.923 174 R HA 0.755 5.095 4.340 -0.000 0.000 0.252 174 R C -0.799 175.527 176.300 0.043 0.000 1.130 174 R CA -0.887 55.246 56.100 0.055 0.000 1.043 174 R CB 2.197 32.509 30.300 0.021 0.000 1.205 174 R HN 0.507 nan 8.270 nan 0.000 0.495 175 E N -0.459 119.740 120.200 -0.002 0.000 2.430 175 E HA 0.159 4.509 4.350 -0.000 0.000 0.279 175 E C -1.409 175.124 176.600 -0.112 0.000 1.003 175 E CA -0.566 55.822 56.400 -0.020 0.000 0.801 175 E CB 1.797 31.511 29.700 0.024 0.000 1.313 175 E HN 0.607 nan 8.360 nan 0.000 0.459 176 T N -0.841 113.633 114.554 -0.133 0.000 2.934 176 T HA 0.151 4.501 4.350 -0.000 0.000 0.306 176 T C 1.062 175.642 174.700 -0.201 0.000 1.042 176 T CA 0.193 62.179 62.100 -0.189 0.000 1.145 176 T CB 0.552 69.337 68.868 -0.139 0.000 0.982 176 T HN 0.533 nan 8.240 nan 0.000 0.544 177 V N 0.443 120.158 119.914 -0.332 0.000 3.477 177 V HA 0.529 4.648 4.120 -0.000 0.000 0.297 177 V C 0.391 176.289 176.094 -0.327 0.000 1.433 177 V CA -0.074 61.940 62.300 -0.477 0.000 1.052 177 V CB -0.195 30.887 31.823 -1.235 0.000 0.895 177 V HN 0.775 nan 8.190 nan 0.000 0.438 187 K N 0.363 120.423 120.400 -0.566 0.000 2.350 187 K HA 0.855 5.175 4.320 -0.000 0.000 0.241 187 K C -1.062 175.302 176.600 -0.392 0.000 0.994 187 K CA -0.810 55.261 56.287 -0.359 0.000 0.839 187 K CB 2.392 34.733 32.500 -0.265 0.000 1.244 187 K HN 1.176 nan 8.250 nan 0.000 0.443 188 V N 1.910 121.656 119.914 -0.281 0.000 2.851 188 V HA 0.549 4.669 4.120 -0.000 0.000 0.307 188 V C -1.563 174.356 176.094 -0.292 0.000 1.129 188 V CA -0.789 61.315 62.300 -0.327 0.000 0.932 188 V CB 1.770 33.391 31.823 -0.337 0.000 1.024 188 V HN 0.654 nan 8.190 nan 0.000 0.426 189 I N 5.990 126.325 120.570 -0.391 0.000 2.389 189 I HA 0.494 4.664 4.170 -0.000 0.000 0.288 189 I C -0.998 174.818 176.117 -0.501 0.000 0.999 189 I CA -0.545 60.554 61.300 -0.334 0.000 1.129 189 I CB 1.646 39.466 38.000 -0.300 0.000 1.288 189 I HN 0.690 nan 8.210 nan 0.000 0.444 190 H N 4.051 122.853 119.070 -0.447 0.000 2.552 190 H HA 0.224 4.780 4.556 -0.000 0.000 0.311 190 H C -0.612 174.199 175.328 -0.862 0.000 1.071 190 H CA -0.373 55.221 56.048 -0.758 0.000 1.307 190 H CB 0.923 30.090 29.762 -0.991 0.000 1.416 190 H HN 0.366 nan 8.280 nan 0.000 0.464 191 D N 3.801 123.815 120.400 -0.643 0.000 2.443 191 D HA 0.056 4.696 4.640 -0.000 0.000 0.221 191 D C -0.638 175.379 176.300 -0.472 0.000 1.097 191 D CA -0.410 53.324 54.000 -0.444 0.000 0.865 191 D CB 0.128 40.844 40.800 -0.140 0.000 1.034 191 D HN 0.390 nan 8.370 nan 0.000 0.511 192 F N 2.362 122.093 119.950 -0.365 0.000 2.987 192 F HA 0.307 4.834 4.527 -0.000 0.000 0.302 192 F C 1.741 177.463 175.800 -0.129 0.000 1.221 192 F CA -0.741 57.069 58.000 -0.317 0.000 1.307 192 F CB -0.074 38.550 39.000 -0.626 0.000 1.108 192 F HN 0.425 nan 8.300 nan 0.000 0.521 193 A N -0.371 122.451 122.820 0.003 0.000 1.873 193 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 193 A C 1.173 178.749 177.584 -0.013 0.000 1.193 193 A CA 1.825 53.790 52.037 -0.119 0.000 0.629 193 A CB -0.976 17.737 19.000 -0.478 0.000 0.826 193 A HN 0.491 nan 8.150 nan 0.000 0.447 194 Y N -3.021 117.470 120.300 0.317 0.000 2.683 194 Y HA 0.263 4.813 4.550 -0.000 0.000 0.297 194 Y C 0.291 176.479 175.900 0.480 0.000 1.147 194 Y CA -0.740 57.555 58.100 0.324 0.000 1.274 194 Y CB -0.272 38.117 38.460 -0.119 0.000 1.143 194 Y HN 0.392 nan 8.280 nan 0.000 0.527 195 Y N 0.604 121.125 120.300 0.369 0.000 2.735 195 Y HA 0.265 4.815 4.550 -0.000 0.000 0.354 195 Y C -1.258 174.482 175.900 -0.267 0.000 1.288 195 Y CA -1.555 56.590 58.100 0.074 0.000 1.836 195 Y CB -0.743 37.688 38.460 -0.048 0.000 1.920 195 Y HN 0.118 nan 8.280 nan 0.000 0.438 196 W N 3.661 124.999 121.300 0.064 0.000 2.950 196 W HA 0.379 5.039 4.660 -0.000 0.000 0.340 196 W C -1.692 174.633 176.519 -0.323 0.000 1.139 196 W CA -2.237 55.001 57.345 -0.177 0.000 1.188 196 W CB 1.082 30.638 29.460 0.161 0.000 1.426 196 W HN 0.069 nan 8.180 nan 0.000 0.531 197 P HA -0.291 nan 4.420 nan 0.000 0.217 197 P C 1.336 178.645 177.300 0.016 0.000 1.151 197 P CA 2.187 65.032 63.100 -0.424 0.000 0.849 197 P CB 0.026 31.054 31.700 -1.121 0.000 0.787 198 H N -3.541 115.431 119.070 -0.164 0.000 2.555 198 H HA 0.041 4.597 4.556 -0.000 0.000 0.269 198 H C 0.992 176.268 175.328 -0.087 0.000 0.988 198 H CA 0.858 56.861 56.048 -0.074 0.000 1.178 198 H CB -0.923 28.736 29.762 -0.172 0.000 1.373 198 H HN 0.226 nan 8.280 nan 0.000 0.588 199 Y N 0.731 120.972 120.300 -0.098 0.000 2.506 199 Y HA 0.266 4.816 4.550 -0.000 0.000 0.287 199 Y C 1.146 176.991 175.900 -0.091 0.000 1.147 199 Y CA 0.533 58.585 58.100 -0.081 0.000 1.241 199 Y CB 0.417 38.844 38.460 -0.055 0.000 1.279 199 Y HN 0.195 nan 8.280 nan 0.000 0.527 200 T N 1.191 115.793 114.554 0.081 0.000 2.868 200 T HA 0.400 4.750 4.350 -0.000 0.000 0.306 200 T C -3.093 171.583 174.700 -0.040 0.000 1.224 200 T CA -2.225 59.868 62.100 -0.012 0.000 1.012 200 T CB 1.647 70.545 68.868 0.050 0.000 1.221 200 T HN -0.299 nan 8.240 nan 0.000 0.499 201 P HA 0.279 nan 4.420 nan 0.000 0.276 201 P C -0.313 176.945 177.300 -0.071 0.000 1.230 201 P CA -0.468 62.606 63.100 -0.044 0.000 0.776 201 P CB 0.291 31.979 31.700 -0.020 0.000 0.888 202 I N 4.233 124.700 120.570 -0.172 0.000 2.357 202 I HA -0.013 4.156 4.170 -0.000 0.000 0.300 202 I C 2.013 178.125 176.117 -0.009 0.000 1.159 202 I CA 0.442 61.611 61.300 -0.218 0.000 1.339 202 I CB -0.973 36.827 38.000 -0.334 0.000 1.458 202 I HN 0.443 nan 8.210 nan 0.000 0.577 203 T N 4.098 118.720 114.554 0.112 0.000 2.812 203 T HA -0.030 4.320 4.350 -0.000 0.000 0.264 203 T C 0.881 175.650 174.700 0.114 0.000 1.042 203 T CA 0.386 62.566 62.100 0.133 0.000 1.140 203 T CB 0.149 69.097 68.868 0.132 0.000 0.870 203 T HN 0.648 nan 8.240 nan 0.000 0.445 204 R N -0.107 120.464 120.500 0.119 0.000 2.740 204 R HA 0.565 4.905 4.340 -0.000 0.000 0.273 204 R C -0.966 175.357 176.300 0.038 0.000 0.998 204 R CA -1.177 54.953 56.100 0.052 0.000 0.900 204 R CB 1.443 31.747 30.300 0.007 0.000 1.223 204 R HN 0.059 nan 8.270 nan 0.000 0.466 205 R N 2.551 123.042 120.500 -0.015 0.000 2.429 205 R HA 0.071 4.411 4.340 -0.000 0.000 0.302 205 R C -0.551 175.683 176.300 -0.110 0.000 1.268 205 R CA -0.365 55.710 56.100 -0.042 0.000 1.090 205 R CB 0.552 30.829 30.300 -0.039 0.000 1.102 205 R HN 0.511 nan 8.270 nan 0.000 0.522 206 Q N 2.033 121.739 119.800 -0.157 0.000 2.368 206 Q HA -0.129 4.211 4.340 -0.000 0.000 0.331 206 Q C -0.563 175.270 176.000 -0.279 0.000 1.086 206 Q CA 1.113 56.726 55.803 -0.316 0.000 1.031 206 Q CB 0.661 29.121 28.738 -0.463 0.000 1.125 206 Q HN 0.564 nan 8.270 nan 0.000 0.389 207 D N 2.168 122.282 120.400 -0.476 0.000 2.846 207 D HA 0.140 4.780 4.640 -0.000 0.000 0.279 207 D C -0.868 175.197 176.300 -0.391 0.000 1.222 207 D CA -0.215 53.596 54.000 -0.315 0.000 0.769 207 D CB 0.083 40.756 40.800 -0.212 0.000 1.299 207 D HN 0.359 nan 8.370 nan 0.000 0.537 208 H N -0.127 118.889 119.070 -0.091 0.000 2.649 208 H HA 0.278 4.834 4.556 -0.000 0.000 0.337 208 H C 0.719 176.020 175.328 -0.046 0.000 1.282 208 H CA -0.535 55.432 56.048 -0.136 0.000 1.333 208 H CB 1.196 30.695 29.762 -0.439 0.000 1.787 208 H HN 0.093 nan 8.280 nan 0.000 0.632 209 D N 0.394 120.873 120.400 0.131 0.000 2.117 209 D HA -0.008 4.632 4.640 -0.000 0.000 0.198 209 D C 0.434 176.785 176.300 0.085 0.000 0.982 209 D CA 1.475 55.526 54.000 0.085 0.000 0.828 209 D CB 0.486 41.322 40.800 0.060 0.000 0.967 209 D HN 0.326 nan 8.370 nan 0.000 0.464 210 I N 0.736 121.364 120.570 0.096 0.000 2.468 210 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 210 I C -0.669 175.479 176.117 0.052 0.000 1.038 210 I CA -0.213 61.123 61.300 0.061 0.000 1.083 210 I CB 1.730 39.731 38.000 0.003 0.000 1.223 210 I HN -0.341 nan 8.210 nan 0.000 0.443 211 M N 6.830 126.469 119.600 0.066 0.000 2.181 211 M HA 0.472 4.952 4.480 -0.000 0.000 0.323 211 M C -1.261 174.997 176.300 -0.071 0.000 1.004 211 M CA -0.805 54.504 55.300 0.015 0.000 0.941 211 M CB 2.102 34.847 32.600 0.242 0.000 1.579 211 M HN 0.262 nan 8.290 nan 0.000 0.427 212 L N 3.773 124.815 121.223 -0.302 0.000 2.309 212 L HA 0.664 5.004 4.340 -0.000 0.000 0.282 212 L C -1.085 175.473 176.870 -0.520 0.000 1.036 212 L CA 0.210 54.885 54.840 -0.276 0.000 0.806 212 L CB 0.988 42.916 42.059 -0.219 0.000 1.220 212 L HN 0.449 nan 8.230 nan 0.000 0.429 213 F N 0.106 119.908 119.950 -0.247 0.000 2.601 213 F HA 0.579 5.105 4.527 -0.000 0.000 0.309 213 F C 0.106 175.528 175.800 -0.629 0.000 1.089 213 F CA -0.729 57.044 58.000 -0.378 0.000 0.940 213 F CB 2.420 41.121 39.000 -0.499 0.000 1.273 213 F HN 0.292 nan 8.300 nan 0.000 0.450 214 T N 2.606 117.054 114.554 -0.177 0.000 2.848 214 T HA 0.274 4.624 4.350 -0.000 0.000 0.285 214 T C 0.441 175.118 174.700 -0.038 0.000 0.995 214 T CA -0.404 61.607 62.100 -0.148 0.000 0.970 214 T CB 0.529 69.349 68.868 -0.080 0.000 0.976 214 T HN 0.603 nan 8.240 nan 0.000 0.441 215 F N 3.866 123.749 119.950 -0.112 0.000 2.216 215 F HA 0.067 4.594 4.527 -0.000 0.000 0.300 215 F C 1.516 177.312 175.800 -0.006 0.000 1.085 215 F CA 0.193 58.198 58.000 0.010 0.000 1.326 215 F CB 0.118 39.191 39.000 0.123 0.000 1.027 215 F HN 0.544 nan 8.300 nan 0.000 0.497 219 T N -1.119 113.296 114.554 -0.231 0.000 3.040 219 T HA 0.421 4.771 4.350 -0.000 0.000 0.250 219 T C 1.402 176.045 174.700 -0.095 0.000 1.058 219 T CA 0.847 62.804 62.100 -0.240 0.000 0.988 219 T CB 1.023 69.758 68.868 -0.223 0.000 0.993 219 T HN 0.924 nan 8.240 nan 0.000 0.519 220 G N 1.345 110.083 108.800 -0.103 0.000 2.176 220 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.232 220 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.232 220 G C -0.087 174.638 174.900 -0.293 0.000 0.986 220 G CA -0.044 45.093 45.100 0.061 0.000 0.643 220 G HN 0.685 nan 8.290 nan 0.000 0.522 221 H N 0.829 119.552 119.070 -0.579 0.000 2.970 221 H HA 0.587 5.143 4.556 -0.000 0.000 0.226 221 H C 1.739 176.811 175.328 -0.426 0.000 1.909 221 H CA 0.703 56.380 56.048 -0.617 0.000 1.388 221 H CB 0.449 29.572 29.762 -1.065 0.000 1.773 221 H HN 0.443 nan 8.280 nan 0.000 0.559 222 A N 1.305 124.033 122.820 -0.154 0.000 1.968 222 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 222 A C 2.594 180.170 177.584 -0.014 0.000 1.169 222 A CA 1.160 53.162 52.037 -0.058 0.000 0.638 222 A CB -0.527 18.460 19.000 -0.022 0.000 0.812 222 A HN 0.668 nan 8.150 nan 0.000 0.446 223 G N -0.902 107.886 108.800 -0.020 0.000 2.559 223 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.216 223 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.216 223 G C 1.453 176.379 174.900 0.042 0.000 1.126 223 G CA 1.074 46.178 45.100 0.006 0.000 0.778 223 G HN 0.472 nan 8.290 nan 0.000 0.543 224 S N 0.259 116.006 115.700 0.078 0.000 2.496 224 S HA 0.069 4.539 4.470 -0.000 0.000 0.224 224 S C 0.906 175.589 174.600 0.138 0.000 0.996 224 S CA -0.234 58.050 58.200 0.139 0.000 0.927 224 S CB 0.077 63.444 63.200 0.278 0.000 0.774 224 S HN 0.371 nan 8.310 nan 0.000 0.524 225 R N 1.010 121.582 120.500 0.119 0.000 3.146 225 R HA -0.127 4.213 4.340 -0.000 0.000 0.250 225 R C -1.097 175.294 176.300 0.152 0.000 0.912 225 R CA 0.486 56.652 56.100 0.110 0.000 0.633 225 R CB -2.497 27.847 30.300 0.073 0.000 1.180 225 R HN 0.329 nan 8.270 nan 0.000 0.464 226 I N -0.210 120.492 120.570 0.220 0.000 2.499 226 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 226 I C 0.886 177.173 176.117 0.282 0.000 1.048 226 I CA -0.297 61.164 61.300 0.269 0.000 1.062 226 I CB 2.249 40.432 38.000 0.306 0.000 1.238 226 I HN 0.372 nan 8.210 nan 0.000 0.426 227 G N 5.262 114.216 108.800 0.256 0.000 2.690 227 G HA2 0.732 4.692 3.960 -0.000 0.000 0.291 227 G HA3 0.732 4.692 3.960 -0.000 0.000 0.291 227 G C -2.313 172.778 174.900 0.318 0.000 1.403 227 G CA -0.582 44.598 45.100 0.132 0.000 0.864 227 G HN 0.624 nan 8.290 nan 0.000 0.480 228 W N -0.559 120.889 121.300 0.247 0.000 3.107 228 W HA 0.854 5.514 4.660 -0.000 0.000 0.331 228 W C -0.529 176.146 176.519 0.261 0.000 1.204 228 W CA -1.540 55.943 57.345 0.230 0.000 1.184 228 W CB 1.565 31.159 29.460 0.223 0.000 1.421 228 W HN 0.919 nan 8.180 nan 0.000 0.544 229 A N 2.894 125.961 122.820 0.412 0.000 2.365 229 A HA 0.849 5.169 4.320 -0.000 0.000 0.318 229 A C -1.547 176.237 177.584 0.332 0.000 1.091 229 A CA -1.071 51.138 52.037 0.286 0.000 0.763 229 A CB 1.089 20.184 19.000 0.157 0.000 1.248 229 A HN 0.783 nan 8.150 nan 0.000 0.442 230 L N 2.537 123.939 121.223 0.299 0.000 2.280 230 L HA 0.585 4.925 4.340 -0.000 0.000 0.287 230 L C -0.949 176.020 176.870 0.164 0.000 1.023 230 L CA -0.796 54.185 54.840 0.236 0.000 0.819 230 L CB 1.416 43.616 42.059 0.235 0.000 1.212 230 L HN 0.415 nan 8.230 nan 0.000 0.420 231 V N 3.065 123.075 119.914 0.161 0.000 2.531 231 V HA 0.306 4.426 4.120 -0.000 0.000 0.301 231 V C 0.540 176.738 176.094 0.173 0.000 1.034 231 V CA -0.788 61.605 62.300 0.155 0.000 0.865 231 V CB 1.746 33.666 31.823 0.162 0.000 0.995 231 V HN 0.691 nan 8.190 nan 0.000 0.424 232 K N 0.893 121.366 120.400 0.122 0.000 2.067 232 K HA 0.017 4.337 4.320 -0.000 0.000 0.203 232 K C 0.606 177.307 176.600 0.169 0.000 1.048 232 K CA 0.630 56.979 56.287 0.103 0.000 0.954 232 K CB 0.144 32.678 32.500 0.057 0.000 0.737 232 K HN 0.706 nan 8.250 nan 0.000 0.444 233 D N 1.942 122.422 120.400 0.134 0.000 2.339 233 D HA -0.031 4.609 4.640 -0.000 0.000 0.256 233 D C 0.730 177.109 176.300 0.131 0.000 1.214 233 D CA 0.345 54.414 54.000 0.116 0.000 0.877 233 D CB 1.162 41.996 40.800 0.057 0.000 1.111 233 D HN -0.032 nan 8.370 nan 0.000 0.478 234 K N 3.184 123.667 120.400 0.138 0.000 2.097 234 K HA -0.215 4.105 4.320 -0.000 0.000 0.206 234 K C 1.263 177.778 176.600 -0.142 0.000 1.049 234 K CA 1.092 57.305 56.287 -0.122 0.000 0.933 234 K CB 0.214 32.642 32.500 -0.121 0.000 0.717 234 K HN 0.294 nan 8.250 nan 0.000 0.442 235 E N 0.229 120.402 120.200 -0.046 0.000 2.110 235 E HA -0.124 4.225 4.350 -0.000 0.000 0.193 235 E C 1.789 178.376 176.600 -0.022 0.000 0.988 235 E CA 1.002 57.382 56.400 -0.033 0.000 0.804 235 E CB 0.044 29.738 29.700 -0.009 0.000 0.745 235 E HN 0.103 nan 8.360 nan 0.000 0.458 236 V N 0.409 120.318 119.914 -0.008 0.000 2.307 236 V HA -0.229 3.891 4.120 -0.000 0.000 0.245 236 V C 2.266 178.363 176.094 0.005 0.000 1.045 236 V CA 1.679 63.981 62.300 0.003 0.000 1.024 236 V CB -0.840 30.988 31.823 0.009 0.000 0.651 236 V HN 0.409 nan 8.190 nan 0.000 0.449 237 A N -0.190 122.623 122.820 -0.011 0.000 1.883 237 A HA -0.303 4.017 4.320 -0.000 0.000 0.217 237 A C 2.331 179.881 177.584 -0.057 0.000 1.186 237 A CA 2.385 54.408 52.037 -0.024 0.000 0.624 237 A CB -0.533 18.425 19.000 -0.070 0.000 0.822 237 A HN 0.514 nan 8.150 nan 0.000 0.444 238 K N -0.625 119.716 120.400 -0.099 0.000 2.057 238 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 238 K C 1.939 178.549 176.600 0.017 0.000 1.049 238 K CA 1.485 57.734 56.287 -0.064 0.000 0.931 238 K CB -0.062 32.392 32.500 -0.076 0.000 0.714 238 K HN 0.212 nan 8.250 nan 0.000 0.440 239 K N 0.200 120.624 120.400 0.040 0.000 2.155 239 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 239 K C 2.071 178.759 176.600 0.147 0.000 1.052 239 K CA 1.173 57.522 56.287 0.102 0.000 0.948 239 K CB -0.080 32.476 32.500 0.094 0.000 0.728 239 K HN 0.294 nan 8.250 nan 0.000 0.448 240 M N 0.174 119.835 119.600 0.102 0.000 2.099 240 M HA -0.152 4.328 4.480 -0.000 0.000 0.262 240 M C 2.245 178.651 176.300 0.177 0.000 1.067 240 M CA 1.206 56.582 55.300 0.125 0.000 1.124 240 M CB -0.323 32.322 32.600 0.076 0.000 1.353 240 M HN -0.175 nan 8.290 nan 0.000 0.410 241 V N 0.698 120.676 119.914 0.107 0.000 2.282 241 V HA -0.304 3.816 4.120 -0.000 0.000 0.249 241 V C 2.066 178.252 176.094 0.153 0.000 1.057 241 V CA 2.074 64.439 62.300 0.107 0.000 1.032 241 V CB -0.771 31.003 31.823 -0.082 0.000 0.645 241 V HN 0.492 nan 8.190 nan 0.000 0.447 242 E N -1.058 119.218 120.200 0.127 0.000 2.058 242 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 242 E C 2.102 178.757 176.600 0.090 0.000 0.997 242 E CA 1.972 58.446 56.400 0.124 0.000 0.801 242 E CB -0.353 29.426 29.700 0.132 0.000 0.746 242 E HN 0.766 nan 8.360 nan 0.000 0.450 243 Y N 1.407 121.702 120.300 -0.007 0.000 2.114 243 Y HA -0.263 4.288 4.550 0.000 0.000 0.282 243 Y C 1.989 177.835 175.900 -0.090 0.000 1.165 243 Y CA 1.735 59.762 58.100 -0.122 0.000 1.148 243 Y CB -0.206 38.156 38.460 -0.164 0.000 0.972 243 Y HN -0.030 nan 8.280 nan 0.000 0.504 244 I N -0.090 120.493 120.570 0.022 0.000 2.286 244 I HA -0.313 3.857 4.170 -0.000 0.000 0.248 244 I C 2.291 178.241 176.117 -0.279 0.000 1.115 244 I CA 1.364 62.587 61.300 -0.129 0.000 1.392 244 I CB -0.434 37.607 38.000 0.068 0.000 1.065 244 I HN 0.305 nan 8.210 nan 0.000 0.418 245 I N 0.244 120.713 120.570 -0.168 0.000 2.163 245 I HA -0.275 3.895 4.170 -0.000 0.000 0.243 245 I C 2.462 178.493 176.117 -0.144 0.000 1.085 245 I CA 1.397 62.610 61.300 -0.144 0.000 1.347 245 I CB -0.455 37.575 38.000 0.049 0.000 1.044 245 I HN 0.040 nan 8.210 nan 0.000 0.408 246 V N 0.596 120.411 119.914 -0.164 0.000 2.591 246 V HA -0.219 3.901 4.120 -0.000 0.000 0.249 246 V C 2.128 178.074 176.094 -0.246 0.000 1.053 246 V CA 1.779 63.975 62.300 -0.173 0.000 1.068 246 V CB -0.905 30.823 31.823 -0.158 0.000 0.689 246 V HN 0.498 nan 8.190 nan 0.000 0.462 247 N N 0.380 118.846 118.700 -0.391 0.000 2.216 247 N HA -0.113 4.627 4.740 -0.000 0.000 0.183 247 N C 1.149 176.519 175.510 -0.234 0.000 1.017 247 N CA 1.575 54.384 53.050 -0.402 0.000 0.861 247 N CB 0.239 38.307 38.487 -0.698 0.000 0.986 247 N HN 0.590 nan 8.380 nan 0.000 0.428 248 S N -0.867 114.697 115.700 -0.227 0.000 2.967 248 S HA 0.198 4.668 4.470 -0.000 0.000 0.236 248 S C 0.296 174.790 174.600 -0.178 0.000 0.804 248 S CA -0.526 57.576 58.200 -0.163 0.000 1.223 248 S CB -0.918 62.198 63.200 -0.141 0.000 1.268 248 S HN 0.308 nan 8.310 nan 0.000 0.573 249 I N 1.989 122.436 120.570 -0.206 0.000 6.313 249 I HA -0.173 3.997 4.170 -0.000 0.000 0.126 249 I C 0.994 176.905 176.117 -0.344 0.000 1.598 249 I CA 0.863 62.048 61.300 -0.193 0.000 2.457 249 I CB -2.096 35.860 38.000 -0.072 0.000 3.027 249 I HN 1.096 nan 8.210 nan 0.000 0.280 250 G N 0.495 108.814 108.800 -0.802 0.000 2.610 250 G HA2 0.011 3.971 3.960 -0.000 0.000 0.304 250 G HA3 0.011 3.971 3.960 -0.000 0.000 0.304 250 G C -0.709 173.824 174.900 -0.611 0.000 1.309 250 G CA -0.537 43.797 45.100 -1.277 0.000 0.906 250 G HN 0.537 nan 8.290 nan 0.000 0.521 251 V N -0.019 119.679 119.914 -0.359 0.000 2.680 251 V HA 0.691 4.811 4.120 -0.000 0.000 0.309 251 V C 1.152 177.242 176.094 -0.008 0.000 1.052 251 V CA 0.116 62.366 62.300 -0.083 0.000 0.908 251 V CB 1.678 33.541 31.823 0.066 0.000 1.001 251 V HN 1.766 nan 8.190 nan 0.000 0.431 252 S N 2.506 118.206 115.700 -0.000 0.000 2.885 252 S HA -0.057 4.413 4.470 -0.000 0.000 0.334 252 S C 1.244 175.858 174.600 0.023 0.000 1.224 252 S CA -0.044 58.160 58.200 0.006 0.000 1.080 252 S CB 0.018 63.225 63.200 0.012 0.000 0.801 252 S HN 0.728 nan 8.310 nan 0.000 0.510 253 K N 3.738 124.148 120.400 0.017 0.000 1.991 253 K HA -0.138 4.182 4.320 -0.000 0.000 0.212 253 K C 2.244 178.847 176.600 0.006 0.000 1.049 253 K CA 2.157 58.458 56.287 0.023 0.000 0.932 253 K CB -0.301 32.208 32.500 0.015 0.000 0.717 253 K HN 0.844 nan 8.250 nan 0.000 0.441 254 E N 0.106 120.304 120.200 -0.004 0.000 2.219 254 E HA -0.193 4.157 4.350 -0.000 0.000 0.198 254 E C 1.912 178.506 176.600 -0.011 0.000 0.998 254 E CA 1.309 57.703 56.400 -0.011 0.000 0.818 254 E CB -0.473 29.220 29.700 -0.011 0.000 0.741 254 E HN 0.096 nan 8.360 nan 0.000 0.477 255 S N 1.078 116.781 115.700 0.005 0.000 2.357 255 S HA -0.114 4.356 4.470 -0.000 0.000 0.221 255 S C 2.020 176.608 174.600 -0.020 0.000 1.031 255 S CA 1.036 59.246 58.200 0.017 0.000 0.982 255 S CB -0.083 63.148 63.200 0.051 0.000 0.853 255 S HN 0.336 nan 8.310 nan 0.000 0.458 256 Q N 0.272 120.065 119.800 -0.012 0.000 2.061 256 Q HA -0.101 4.239 4.340 -0.000 0.000 0.204 256 Q C 2.255 178.198 176.000 -0.095 0.000 0.984 256 Q CA 1.406 57.183 55.803 -0.044 0.000 0.846 256 Q CB -0.424 28.317 28.738 0.005 0.000 0.902 256 Q HN 0.334 nan 8.270 nan 0.000 0.421 257 V N 0.875 120.749 119.914 -0.067 0.000 2.343 257 V HA -0.289 3.831 4.120 -0.000 0.000 0.247 257 V C 2.404 178.428 176.094 -0.116 0.000 1.051 257 V CA 2.127 64.378 62.300 -0.080 0.000 1.036 257 V CB -0.462 31.331 31.823 -0.049 0.000 0.654 257 V HN 0.302 nan 8.190 nan 0.000 0.451 258 R N -0.453 119.981 120.500 -0.109 0.000 2.062 258 R HA -0.136 4.204 4.340 -0.000 0.000 0.229 258 R C 2.382 178.534 176.300 -0.247 0.000 1.128 258 R CA 2.053 58.071 56.100 -0.135 0.000 0.960 258 R CB -0.692 29.562 30.300 -0.076 0.000 0.855 258 R HN 0.463 nan 8.270 nan 0.000 0.432 259 T N 0.723 115.086 114.554 -0.318 0.000 2.685 259 T HA -0.238 4.112 4.350 -0.000 0.000 0.268 259 T C 1.769 176.079 174.700 -0.650 0.000 1.034 259 T CA 1.655 63.300 62.100 -0.760 0.000 1.149 259 T CB -0.443 67.971 68.868 -0.758 0.000 0.860 259 T HN 0.514 nan 8.240 nan 0.000 0.449 260 A N 1.326 123.906 122.820 -0.401 0.000 1.902 260 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 260 A C 2.181 179.604 177.584 -0.268 0.000 1.181 260 A CA 2.109 53.955 52.037 -0.318 0.000 0.623 260 A CB -0.514 18.354 19.000 -0.220 0.000 0.818 260 A HN 0.377 nan 8.150 nan 0.000 0.443 261 K N 0.184 120.445 120.400 -0.231 0.000 2.026 261 K HA -0.075 4.245 4.320 -0.000 0.000 0.208 261 K C 1.634 178.115 176.600 -0.198 0.000 1.048 261 K CA 1.589 57.769 56.287 -0.178 0.000 0.929 261 K CB -0.411 32.003 32.500 -0.144 0.000 0.713 261 K HN 0.391 nan 8.250 nan 0.000 0.439 262 I N 0.818 121.210 120.570 -0.296 0.000 2.202 262 I HA -0.220 3.950 4.170 -0.000 0.000 0.242 262 I C 2.191 178.153 176.117 -0.258 0.000 1.091 262 I CA 1.197 62.287 61.300 -0.350 0.000 1.368 262 I CB -0.922 36.738 38.000 -0.568 0.000 1.058 262 I HN 0.163 nan 8.210 nan 0.000 0.410 263 L N 0.486 121.510 121.223 -0.331 0.000 2.191 263 L HA -0.197 4.143 4.340 -0.000 0.000 0.212 263 L C 2.304 179.062 176.870 -0.188 0.000 1.103 263 L CA 0.917 55.592 54.840 -0.276 0.000 0.769 263 L CB -0.648 41.187 42.059 -0.374 0.000 0.908 263 L HN 0.310 nan 8.230 nan 0.000 0.438 264 N N -0.133 118.467 118.700 -0.167 0.000 2.106 264 N HA -0.125 4.614 4.740 -0.000 0.000 0.188 264 N C 1.949 177.420 175.510 -0.063 0.000 1.029 264 N CA 1.154 54.139 53.050 -0.109 0.000 0.848 264 N CB -0.375 38.051 38.487 -0.101 0.000 1.007 264 N HN 0.062 nan 8.380 nan 0.000 0.423 265 V N 2.017 121.908 119.914 -0.038 0.000 2.287 265 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 265 V C 2.477 178.586 176.094 0.025 0.000 1.053 265 V CA 1.276 63.588 62.300 0.021 0.000 1.027 265 V CB -0.631 31.249 31.823 0.095 0.000 0.646 265 V HN 0.226 nan 8.190 nan 0.000 0.447 266 L N 0.532 121.768 121.223 0.021 0.000 2.043 266 L HA -0.225 4.114 4.340 -0.000 0.000 0.212 266 L C 2.414 179.216 176.870 -0.114 0.000 1.075 266 L CA 2.460 57.250 54.840 -0.082 0.000 0.752 266 L CB -0.828 41.113 42.059 -0.197 0.000 0.891 266 L HN 0.301 nan 8.230 nan 0.000 0.432 267 K N -0.412 119.942 120.400 -0.077 0.000 2.026 267 K HA -0.229 4.091 4.320 -0.000 0.000 0.208 267 K C 1.955 178.559 176.600 0.007 0.000 1.048 267 K CA 1.983 58.255 56.287 -0.025 0.000 0.929 267 K CB -0.220 32.263 32.500 -0.028 0.000 0.713 267 K HN 0.546 nan 8.250 nan 0.000 0.439 268 E N -0.194 120.005 120.200 -0.003 0.000 2.049 268 E HA -0.199 4.151 4.350 -0.000 0.000 0.198 268 E C 2.012 178.626 176.600 0.023 0.000 1.007 268 E CA 1.875 58.281 56.400 0.010 0.000 0.809 268 E CB -0.272 29.429 29.700 0.002 0.000 0.749 268 E HN 0.293 nan 8.360 nan 0.000 0.450 269 T N 0.220 114.784 114.554 0.016 0.000 2.802 269 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 269 T C 1.825 176.564 174.700 0.064 0.000 1.062 269 T CA 1.025 63.144 62.100 0.031 0.000 1.133 269 T CB -0.394 68.486 68.868 0.020 0.000 0.852 269 T HN 0.324 nan 8.240 nan 0.000 0.485 270 C N 1.817 121.165 119.300 0.080 0.000 2.419 270 C HA -0.006 4.454 4.460 -0.000 0.000 0.283 270 C C 2.401 177.487 174.990 0.161 0.000 1.373 270 C CA 0.707 59.836 59.018 0.184 0.000 1.781 270 C CB -0.726 27.176 27.740 0.269 0.000 1.886 270 C HN 0.661 nan 8.230 nan 0.000 0.520 271 K N 0.190 120.649 120.400 0.098 0.000 2.374 271 K HA 0.081 4.401 4.320 -0.000 0.000 0.196 271 K C 0.642 177.280 176.600 0.063 0.000 1.023 271 K CA 0.318 56.647 56.287 0.070 0.000 1.103 271 K CB 0.081 32.609 32.500 0.047 0.000 0.848 271 K HN 0.299 nan 8.250 nan 0.000 0.528 272 S N 1.351 117.094 115.700 0.072 0.000 2.592 272 S HA 0.084 4.554 4.470 -0.000 0.000 0.271 272 S C 0.543 175.185 174.600 0.069 0.000 1.326 272 S CA -0.418 57.818 58.200 0.060 0.000 1.024 272 S CB 1.167 64.402 63.200 0.058 0.000 0.921 272 S HN 0.367 nan 8.310 nan 0.000 0.527 273 E N 1.430 121.662 120.200 0.053 0.000 2.307 273 E HA 0.088 4.437 4.350 -0.000 0.000 0.195 273 E C 0.412 177.043 176.600 0.051 0.000 0.975 273 E CA -0.073 56.358 56.400 0.050 0.000 0.878 273 E CB 0.132 29.853 29.700 0.034 0.000 0.845 273 E HN 0.489 nan 8.360 nan 0.000 0.488 274 S N 1.055 116.785 115.700 0.050 0.000 2.552 274 S HA -0.063 4.407 4.470 -0.000 0.000 0.289 274 S C 0.729 175.373 174.600 0.073 0.000 1.304 274 S CA -0.002 58.230 58.200 0.052 0.000 1.063 274 S CB 0.568 63.796 63.200 0.046 0.000 0.848 274 S HN 0.154 nan 8.310 nan 0.000 0.499 275 E N 2.056 122.299 120.200 0.071 0.000 2.489 275 E HA 0.002 4.352 4.350 -0.000 0.000 0.193 275 E C 1.379 178.075 176.600 0.160 0.000 1.057 275 E CA 0.484 56.934 56.400 0.083 0.000 0.866 275 E CB 0.202 29.923 29.700 0.034 0.000 0.916 275 E HN 0.764 nan 8.360 nan 0.000 0.500 276 S N -0.482 115.321 115.700 0.171 0.000 2.505 276 S HA 0.144 4.614 4.470 -0.000 0.000 0.216 276 S C 1.593 176.315 174.600 0.204 0.000 1.018 276 S CA -0.291 58.065 58.200 0.259 0.000 0.911 276 S CB 0.406 63.709 63.200 0.172 0.000 0.818 276 S HN 0.039 nan 8.310 nan 0.000 0.497 277 E N 2.270 122.554 120.200 0.140 0.000 2.065 277 E HA 0.094 4.444 4.350 -0.000 0.000 0.191 277 E C 0.418 177.112 176.600 0.156 0.000 0.960 277 E CA 0.124 56.591 56.400 0.112 0.000 0.824 277 E CB -0.347 29.386 29.700 0.054 0.000 0.793 277 E HN 0.440 nan 8.360 nan 0.000 0.459 278 N N 1.594 120.367 118.700 0.122 0.000 2.423 278 N HA -0.110 4.630 4.740 -0.000 0.000 0.275 278 N C 0.727 176.267 175.510 0.049 0.000 1.283 278 N CA 0.039 53.157 53.050 0.113 0.000 0.932 278 N CB 0.065 38.647 38.487 0.158 0.000 1.185 278 N HN 0.034 nan 8.380 nan 0.000 0.483 279 F N 5.206 125.002 119.950 -0.256 0.000 2.065 279 F HA -0.227 4.300 4.527 0.000 0.000 0.298 279 F C 1.406 176.990 175.800 -0.359 0.000 1.112 279 F CA 1.680 59.309 58.000 -0.619 0.000 1.212 279 F CB -0.293 38.190 39.000 -0.862 0.000 0.975 279 F HN 0.539 nan 8.300 nan 0.000 0.476 280 F N -0.042 119.816 119.950 -0.153 0.000 2.269 280 F HA -0.210 4.317 4.527 -0.000 0.000 0.301 280 F C 2.386 178.223 175.800 0.061 0.000 1.082 280 F CA 0.660 58.566 58.000 -0.156 0.000 1.360 280 F CB -0.345 38.660 39.000 0.007 0.000 1.041 280 F HN -0.065 nan 8.300 nan 0.000 0.512 281 K N 0.148 120.702 120.400 0.256 0.000 2.044 281 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 281 K C 1.968 178.566 176.600 -0.003 0.000 1.049 281 K CA 1.222 57.596 56.287 0.144 0.000 0.945 281 K CB -0.850 31.730 32.500 0.133 0.000 0.724 281 K HN 0.276 nan 8.250 nan 0.000 0.440 282 Y N 0.888 121.075 120.300 -0.188 0.000 2.165 282 Y HA -0.157 4.393 4.550 -0.000 0.000 0.286 282 Y C 1.984 177.708 175.900 -0.294 0.000 1.155 282 Y CA 2.163 60.115 58.100 -0.246 0.000 1.164 282 Y CB -0.690 37.568 38.460 -0.336 0.000 0.978 282 Y HN 0.103 nan 8.280 nan 0.000 0.513 283 G N 0.078 108.716 108.800 -0.269 0.000 2.433 283 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.216 283 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.216 283 G C 1.817 176.687 174.900 -0.050 0.000 1.186 283 G CA 0.824 45.808 45.100 -0.194 0.000 0.779 283 G HN 0.391 nan 8.290 nan 0.000 0.543 284 R N 0.220 120.738 120.500 0.031 0.000 2.081 284 R HA -0.085 4.255 4.340 -0.000 0.000 0.235 284 R C 2.449 178.723 176.300 -0.043 0.000 1.131 284 R CA 1.705 57.859 56.100 0.091 0.000 0.960 284 R CB -0.229 30.167 30.300 0.161 0.000 0.856 284 R HN 0.365 nan 8.270 nan 0.000 0.436 285 E N 0.464 120.580 120.200 -0.139 0.000 2.153 285 E HA -0.210 4.140 4.350 -0.000 0.000 0.194 285 E C 1.894 178.337 176.600 -0.261 0.000 0.988 285 E CA 1.462 57.740 56.400 -0.203 0.000 0.811 285 E CB -0.114 29.454 29.700 -0.219 0.000 0.746 285 E HN 0.328 nan 8.360 nan 0.000 0.466 286 M N -0.796 118.613 119.600 -0.317 0.000 2.123 286 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 286 M C 1.435 177.602 176.300 -0.222 0.000 1.069 286 M CA 1.240 56.347 55.300 -0.323 0.000 1.133 286 M CB 0.002 32.363 32.600 -0.397 0.000 1.356 286 M HN 0.165 nan 8.290 nan 0.000 0.415 287 M N 0.304 119.832 119.600 -0.121 0.000 2.296 287 M HA -0.153 4.327 4.480 -0.000 0.000 0.265 287 M C 1.963 178.170 176.300 -0.155 0.000 1.064 287 M CA 1.468 56.775 55.300 0.011 0.000 1.109 287 M CB -1.332 31.410 32.600 0.236 0.000 1.396 287 M HN 0.323 nan 8.290 nan 0.000 0.430 288 K N 0.439 120.541 120.400 -0.497 0.000 1.984 288 K HA -0.169 4.151 4.320 -0.000 0.000 0.209 288 K C 2.020 178.367 176.600 -0.421 0.000 1.046 288 K CA 1.290 56.967 56.287 -1.017 0.000 0.934 288 K CB -0.131 31.944 32.500 -0.709 0.000 0.717 288 K HN 0.167 nan 8.250 nan 0.000 0.438 289 N N 1.418 119.966 118.700 -0.253 0.000 2.018 289 N HA -0.226 4.514 4.740 -0.000 0.000 0.196 289 N C 1.725 177.202 175.510 -0.055 0.000 1.043 289 N CA 1.775 54.748 53.050 -0.127 0.000 0.856 289 N CB -0.150 38.263 38.487 -0.124 0.000 1.042 289 N HN 0.207 nan 8.380 nan 0.000 0.423 290 R N -0.997 119.429 120.500 -0.123 0.000 2.103 290 R HA -0.175 4.165 4.340 -0.000 0.000 0.242 290 R C 2.292 178.615 176.300 0.038 0.000 1.142 290 R CA 1.828 57.833 56.100 -0.160 0.000 0.960 290 R CB -0.508 29.398 30.300 -0.658 0.000 0.858 290 R HN 0.421 nan 8.270 nan 0.000 0.439 291 W N 1.123 122.398 121.300 -0.042 0.000 2.467 291 W HA -0.080 4.580 4.660 -0.000 0.000 0.275 291 W C 2.046 178.629 176.519 0.108 0.000 1.239 291 W CA 0.889 58.289 57.345 0.093 0.000 1.266 291 W CB 0.117 29.668 29.460 0.152 0.000 1.112 291 W HN 0.184 nan 8.180 nan 0.000 0.576 292 E N 0.062 120.404 120.200 0.236 0.000 2.072 292 E HA -0.178 4.172 4.350 -0.000 0.000 0.190 292 E C 1.967 178.651 176.600 0.139 0.000 0.982 292 E CA 1.089 57.594 56.400 0.174 0.000 0.803 292 E CB -0.213 29.536 29.700 0.082 0.000 0.755 292 E HN 0.254 nan 8.360 nan 0.000 0.453 293 K N 0.578 121.052 120.400 0.123 0.000 2.097 293 K HA -0.153 4.167 4.320 -0.000 0.000 0.206 293 K C 2.230 178.863 176.600 0.056 0.000 1.049 293 K CA 0.777 57.116 56.287 0.087 0.000 0.933 293 K CB -0.152 32.418 32.500 0.117 0.000 0.717 293 K HN 0.051 nan 8.250 nan 0.000 0.442 294 L N 1.329 122.612 121.223 0.100 0.000 2.093 294 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 294 L C 2.242 179.151 176.870 0.066 0.000 1.085 294 L CA 1.520 56.374 54.840 0.023 0.000 0.755 294 L CB -0.289 41.752 42.059 -0.030 0.000 0.904 294 L HN -0.089 nan 8.230 nan 0.000 0.435 295 R N 0.124 120.724 120.500 0.167 0.000 2.083 295 R HA -0.138 4.202 4.340 -0.000 0.000 0.237 295 R C 2.255 178.623 176.300 0.114 0.000 1.137 295 R CA 1.716 57.934 56.100 0.195 0.000 0.951 295 R CB -0.407 30.046 30.300 0.254 0.000 0.851 295 R HN 0.498 nan 8.270 nan 0.000 0.434 296 E N -0.506 119.742 120.200 0.080 0.000 2.023 296 E HA -0.195 4.155 4.350 -0.000 0.000 0.196 296 E C 1.992 178.604 176.600 0.020 0.000 1.003 296 E CA 1.838 58.264 56.400 0.044 0.000 0.809 296 E CB -0.275 29.440 29.700 0.025 0.000 0.755 296 E HN 0.103 nan 8.360 nan 0.000 0.449 297 V N 1.396 121.304 119.914 -0.011 0.000 2.278 297 V HA -0.278 3.842 4.120 -0.000 0.000 0.251 297 V C 2.545 178.643 176.094 0.007 0.000 1.062 297 V CA 1.741 64.015 62.300 -0.042 0.000 1.038 297 V CB -0.608 31.138 31.823 -0.128 0.000 0.646 297 V HN 0.109 nan 8.190 nan 0.000 0.447 298 V N -0.355 119.582 119.914 0.038 0.000 2.343 298 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 298 V C 2.408 178.550 176.094 0.081 0.000 1.051 298 V CA 2.343 64.702 62.300 0.098 0.000 1.036 298 V CB -0.714 31.180 31.823 0.118 0.000 0.654 298 V HN 0.571 nan 8.190 nan 0.000 0.451 299 K N 0.840 121.279 120.400 0.064 0.000 2.009 299 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 299 K C 2.044 178.659 176.600 0.024 0.000 1.049 299 K CA 2.091 58.408 56.287 0.049 0.000 0.929 299 K CB -0.193 32.336 32.500 0.049 0.000 0.714 299 K HN 0.756 nan 8.250 nan 0.000 0.440 300 E N 0.301 120.509 120.200 0.013 0.000 2.511 300 E HA 0.018 4.368 4.350 -0.000 0.000 0.196 300 E C -0.179 176.410 176.600 -0.019 0.000 1.066 300 E CA -0.014 56.382 56.400 -0.005 0.000 0.871 300 E CB 0.288 29.982 29.700 -0.011 0.000 0.863 300 E HN 0.008 nan 8.360 nan 0.000 0.520 301 S N 1.979 117.674 115.700 -0.009 0.000 2.617 301 S HA 0.042 4.512 4.470 -0.000 0.000 0.269 301 S C 0.565 175.112 174.600 -0.088 0.000 1.292 301 S CA -0.395 57.776 58.200 -0.048 0.000 1.010 301 S CB 0.946 64.155 63.200 0.014 0.000 0.944 301 S HN 0.319 nan 8.310 nan 0.000 0.536 302 D N 0.454 120.758 120.400 -0.159 0.000 2.379 302 D HA 0.195 4.835 4.640 -0.000 0.000 0.208 302 D C 1.059 177.240 176.300 -0.199 0.000 1.065 302 D CA 0.256 54.168 54.000 -0.148 0.000 0.848 302 D CB 0.260 40.982 40.800 -0.129 0.000 0.949 302 D HN 0.443 nan 8.370 nan 0.000 0.509 303 A N 0.194 122.803 122.820 -0.350 0.000 2.009 303 A HA 0.246 4.566 4.320 -0.000 0.000 0.197 303 A C 0.398 177.814 177.584 -0.281 0.000 1.471 303 A CA -0.270 51.540 52.037 -0.377 0.000 0.973 303 A CB 0.024 18.703 19.000 -0.534 0.000 1.020 303 A HN -0.027 nan 8.150 nan 0.000 0.476 304 F N 1.973 121.879 119.950 -0.074 0.000 2.459 304 F HA 0.444 4.971 4.527 -0.000 0.000 0.346 304 F C 1.183 176.950 175.800 -0.055 0.000 1.128 304 F CA 0.252 58.205 58.000 -0.079 0.000 1.268 304 F CB 0.618 39.576 39.000 -0.071 0.000 1.161 304 F HN 0.135 nan 8.300 nan 0.000 0.583 305 T N 1.452 116.097 114.554 0.151 0.000 2.876 305 T HA 0.741 5.091 4.350 -0.000 0.000 0.289 305 T C -1.261 173.504 174.700 0.108 0.000 1.014 305 T CA -0.801 61.353 62.100 0.090 0.000 0.986 305 T CB 1.647 70.537 68.868 0.037 0.000 1.021 305 T HN 0.406 nan 8.240 nan 0.000 0.458 306 L N 3.166 124.478 121.223 0.148 0.000 2.401 306 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 306 L C -2.383 174.598 176.870 0.185 0.000 0.991 306 L CA -2.051 52.925 54.840 0.226 0.000 0.818 306 L CB 1.588 43.826 42.059 0.299 0.000 1.321 306 L HN 0.611 nan 8.230 nan 0.000 0.413 307 P HA 0.204 nan 4.420 nan 0.000 0.270 307 P C -1.376 175.732 177.300 -0.321 0.000 1.227 307 P CA -0.156 62.911 63.100 -0.055 0.000 0.788 307 P CB 0.373 32.029 31.700 -0.073 0.000 0.926 308 K N 1.454 121.609 120.400 -0.408 0.000 2.274 308 K HA 0.403 4.723 4.320 -0.000 0.000 0.262 308 K C -1.071 175.220 176.600 -0.514 0.000 0.961 308 K CA -0.478 55.595 56.287 -0.356 0.000 0.833 308 K CB 1.052 33.478 32.500 -0.123 0.000 1.102 308 K HN 0.362 nan 8.250 nan 0.000 0.436 309 Y N 2.829 123.101 120.300 -0.047 0.000 2.335 309 Y HA 0.270 4.820 4.550 -0.000 0.000 0.338 309 Y C -1.774 174.087 175.900 -0.065 0.000 0.977 309 Y CA -2.650 55.401 58.100 -0.081 0.000 1.114 309 Y CB 0.589 38.938 38.460 -0.185 0.000 1.182 309 Y HN 0.486 nan 8.280 nan 0.000 0.463 310 P HA 0.072 nan 4.420 nan 0.000 0.272 310 P C -0.589 176.737 177.300 0.044 0.000 1.230 310 P CA -0.476 62.660 63.100 0.061 0.000 0.788 310 P CB 1.349 33.086 31.700 0.062 0.000 0.949 311 E N 0.325 120.546 120.200 0.035 0.000 2.343 311 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 311 E C -1.047 175.582 176.600 0.048 0.000 1.047 311 E CA -0.702 55.712 56.400 0.024 0.000 0.874 311 E CB 0.776 30.495 29.700 0.033 0.000 1.033 311 E HN 0.593 nan 8.360 nan 0.000 0.409 312 A N 3.376 126.226 122.820 0.051 0.000 2.606 312 A HA 0.418 4.738 4.320 -0.000 0.000 0.293 312 A C -1.681 175.977 177.584 0.123 0.000 1.082 312 A CA -0.751 51.343 52.037 0.095 0.000 0.685 312 A CB 0.779 19.828 19.000 0.082 0.000 1.284 312 A HN 0.639 nan 8.150 nan 0.000 0.408 313 F N 1.492 121.462 119.950 0.034 0.000 2.445 313 F HA 0.472 4.999 4.527 -0.000 0.000 0.359 313 F C 0.305 176.133 175.800 0.048 0.000 1.101 313 F CA -0.291 57.734 58.000 0.041 0.000 1.177 313 F CB 0.718 39.739 39.000 0.034 0.000 1.110 313 F HN 0.652 nan 8.300 nan 0.000 0.522 314 C N 8.555 127.549 119.300 -0.510 0.000 2.265 314 C HA 0.285 4.745 4.460 -0.000 0.000 0.332 314 C C 1.368 176.082 174.990 -0.461 0.000 1.248 314 C CA -0.770 58.060 59.018 -0.313 0.000 1.727 314 C CB -0.704 26.963 27.740 -0.122 0.000 2.348 314 C HN 0.933 nan 8.230 nan 0.000 0.519 315 N N 2.585 121.212 118.700 -0.121 0.000 2.381 315 N HA -0.128 4.612 4.740 -0.000 0.000 0.182 315 N C 1.122 176.598 175.510 -0.057 0.000 1.025 315 N CA 1.219 54.278 53.050 0.015 0.000 0.888 315 N CB -0.144 38.407 38.487 0.106 0.000 0.965 315 N HN 0.934 nan 8.380 nan 0.000 0.438 316 Y N 0.401 120.552 120.300 -0.248 0.000 2.176 316 Y HA -0.055 4.495 4.550 -0.000 0.000 0.291 316 Y C 1.558 177.287 175.900 -0.286 0.000 1.122 316 Y CA 1.368 59.269 58.100 -0.331 0.000 1.128 316 Y CB -0.345 37.769 38.460 -0.577 0.000 1.005 316 Y HN -0.174 nan 8.280 nan 0.000 0.509 317 F N 0.262 120.142 119.950 -0.115 0.000 2.710 317 F HA 0.237 4.764 4.527 -0.000 0.000 0.298 317 F C 2.092 177.753 175.800 -0.231 0.000 1.137 317 F CA 0.716 58.612 58.000 -0.173 0.000 1.444 317 F CB -0.547 38.419 39.000 -0.056 0.000 1.111 317 F HN 0.228 nan 8.300 nan 0.000 0.580 318 G N 0.708 109.403 108.800 -0.176 0.000 2.166 318 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.260 318 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.260 318 G C 0.506 175.204 174.900 -0.336 0.000 0.986 318 G CA 0.478 45.454 45.100 -0.207 0.000 0.683 318 G HN 0.387 nan 8.290 nan 0.000 0.527 319 K N -0.587 119.538 120.400 -0.458 0.000 2.313 319 K HA 0.673 4.993 4.320 -0.000 0.000 0.235 319 K C -0.407 175.983 176.600 -0.351 0.000 1.035 319 K CA -0.495 55.644 56.287 -0.246 0.000 0.868 319 K CB 1.796 34.247 32.500 -0.081 0.000 1.232 319 K HN 0.087 nan 8.250 nan 0.000 0.459 320 S N 2.230 117.925 115.700 -0.008 0.000 2.461 320 S HA 0.465 4.935 4.470 -0.000 0.000 0.322 320 S C -0.600 174.013 174.600 0.022 0.000 1.063 320 S CA -0.834 57.413 58.200 0.077 0.000 1.120 320 S CB -0.534 62.797 63.200 0.218 0.000 0.968 320 S HN 0.526 nan 8.310 nan 0.000 0.467 321 L N 1.460 122.677 121.223 -0.011 0.000 2.397 321 L HA 0.781 5.121 4.340 -0.000 0.000 0.251 321 L C -0.379 176.448 176.870 -0.072 0.000 1.064 321 L CA -1.219 53.607 54.840 -0.023 0.000 0.859 321 L CB 1.031 43.076 42.059 -0.022 0.000 1.468 321 L HN 0.291 nan 8.230 nan 0.000 0.411 322 E N 1.019 121.130 120.200 -0.149 0.000 2.351 322 E HA 0.359 4.709 4.350 -0.000 0.000 0.255 322 E C -0.625 175.623 176.600 -0.587 0.000 1.188 322 E CA -0.268 55.924 56.400 -0.347 0.000 0.940 322 E CB 1.568 31.013 29.700 -0.426 0.000 1.094 322 E HN 0.688 nan 8.360 nan 0.000 0.474 323 S N 0.315 115.598 115.700 -0.694 0.000 2.519 323 S HA 0.468 4.938 4.470 -0.000 0.000 0.309 323 S C -1.014 172.973 174.600 -1.022 0.000 1.100 323 S CA -0.839 56.950 58.200 -0.685 0.000 1.059 323 S CB 0.262 63.205 63.200 -0.428 0.000 1.008 323 S HN 0.407 nan 8.310 nan 0.000 0.478 324 Y N 1.802 121.887 120.300 -0.359 0.000 2.854 324 Y HA 0.407 4.957 4.550 -0.000 0.000 0.330 324 Y C -2.602 173.154 175.900 -0.240 0.000 1.037 324 Y CA -2.322 55.426 58.100 -0.587 0.000 1.263 324 Y CB 0.563 38.914 38.460 -0.181 0.000 1.120 324 Y HN 0.471 nan 8.280 nan 0.000 0.532 325 P HA -0.066 nan 4.420 nan 0.000 0.269 325 P C 0.456 177.866 177.300 0.184 0.000 1.211 325 P CA 0.375 63.438 63.100 -0.061 0.000 0.781 325 P CB 1.030 32.654 31.700 -0.127 0.000 0.877 326 A N 1.203 123.861 122.820 -0.271 0.000 2.167 326 A HA 0.080 4.400 4.320 -0.000 0.000 0.214 326 A C 0.242 177.537 177.584 -0.482 0.000 1.151 326 A CA 1.163 52.964 52.037 -0.392 0.000 0.735 326 A CB -0.738 17.782 19.000 -0.800 0.000 0.802 326 A HN 0.440 nan 8.150 nan 0.000 0.467 327 F N -1.476 118.460 119.950 -0.023 0.000 2.561 327 F HA 0.642 5.169 4.527 -0.000 0.000 0.321 327 F C 0.266 176.227 175.800 0.268 0.000 1.065 327 F CA -1.046 56.989 58.000 0.058 0.000 0.934 327 F CB 1.929 40.929 39.000 -0.000 0.000 1.215 327 F HN -0.020 nan 8.300 nan 0.000 0.471 328 A N 2.483 125.546 122.820 0.405 0.000 2.267 328 A HA 0.255 4.575 4.320 -0.000 0.000 0.315 328 A C -1.184 176.671 177.584 0.453 0.000 1.297 328 A CA -0.510 51.743 52.037 0.360 0.000 0.865 328 A CB 0.199 19.191 19.000 -0.015 0.000 1.165 328 A HN 0.927 nan 8.150 nan 0.000 0.513 329 W N 5.768 127.253 121.300 0.308 0.000 2.290 329 W HA 0.389 5.049 4.660 -0.000 0.000 0.408 329 W C -1.365 175.284 176.519 0.217 0.000 0.966 329 W CA -0.533 56.950 57.345 0.229 0.000 1.579 329 W CB 0.448 30.050 29.460 0.236 0.000 1.662 329 W HN 0.568 nan 8.180 nan 0.000 0.341 330 L N 5.985 127.199 121.223 -0.016 0.000 2.305 330 L HA 0.644 4.984 4.340 -0.000 0.000 0.281 330 L C 0.313 176.957 176.870 -0.376 0.000 1.085 330 L CA 0.432 55.184 54.840 -0.147 0.000 0.813 330 L CB 1.074 43.030 42.059 -0.172 0.000 1.157 330 L HN 0.343 nan 8.230 nan 0.000 0.436 331 G N 1.714 110.314 108.800 -0.334 0.000 2.569 331 G HA2 0.589 4.549 3.960 -0.000 0.000 0.300 331 G HA3 0.589 4.549 3.960 -0.000 0.000 0.300 331 G C -1.394 173.375 174.900 -0.218 0.000 1.269 331 G CA -0.444 44.283 45.100 -0.622 0.000 0.959 331 G HN 0.557 nan 8.290 nan 0.000 0.478 332 T N -0.793 113.609 114.554 -0.254 0.000 2.861 332 T HA 0.384 4.734 4.350 -0.000 0.000 0.287 332 T C 0.900 175.528 174.700 -0.119 0.000 1.003 332 T CA -0.607 61.450 62.100 -0.071 0.000 0.977 332 T CB 1.426 70.291 68.868 -0.004 0.000 0.996 332 T HN 0.422 nan 8.240 nan 0.000 0.448 333 K N 1.928 122.270 120.400 -0.097 0.000 2.217 333 K HA 0.075 4.395 4.320 -0.000 0.000 0.202 333 K C 1.070 177.628 176.600 -0.069 0.000 1.051 333 K CA 0.560 56.801 56.287 -0.076 0.000 0.952 333 K CB 0.200 32.659 32.500 -0.069 0.000 0.736 333 K HN 0.628 nan 8.250 nan 0.000 0.453 334 E N 1.503 121.653 120.200 -0.084 0.000 2.718 334 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 334 E C 0.025 176.596 176.600 -0.047 0.000 1.434 334 E CA 0.380 56.739 56.400 -0.068 0.000 1.106 334 E CB 0.248 29.900 29.700 -0.080 0.000 1.029 334 E HN 0.017 nan 8.360 nan 0.000 0.631 335 E N 1.193 121.372 120.200 -0.035 0.000 3.170 335 E HA 0.194 4.544 4.350 -0.000 0.000 0.212 335 E C -0.538 176.053 176.600 -0.015 0.000 1.143 335 E CA -0.198 56.190 56.400 -0.021 0.000 1.139 335 E CB 0.569 30.260 29.700 -0.014 0.000 1.346 335 E HN 0.475 nan 8.360 nan 0.000 0.432 336 T N -2.518 112.026 114.554 -0.016 0.000 2.910 336 T HA 0.384 4.734 4.350 -0.000 0.000 0.287 336 T C -0.117 174.583 174.700 0.001 0.000 1.050 336 T CA -0.931 61.167 62.100 -0.004 0.000 1.011 336 T CB 2.085 70.954 68.868 0.001 0.000 1.195 336 T HN -0.145 nan 8.240 nan 0.000 0.540 337 D N 0.988 121.395 120.400 0.010 0.000 2.500 337 D HA 0.200 4.840 4.640 -0.000 0.000 0.219 337 D C 1.032 177.342 176.300 0.017 0.000 1.137 337 D CA -0.803 53.205 54.000 0.012 0.000 0.946 337 D CB 0.393 41.202 40.800 0.016 0.000 1.022 337 D HN 0.429 nan 8.370 nan 0.000 0.518 338 L N 4.153 125.379 121.223 0.005 0.000 2.043 338 L HA -0.157 4.183 4.340 -0.000 0.000 0.212 338 L C 2.074 178.952 176.870 0.013 0.000 1.075 338 L CA 1.623 56.472 54.840 0.015 0.000 0.752 338 L CB -0.598 41.442 42.059 -0.032 0.000 0.891 338 L HN 0.354 nan 8.230 nan 0.000 0.432 339 V N -1.567 118.346 119.914 -0.002 0.000 2.490 339 V HA -0.245 3.875 4.120 -0.000 0.000 0.250 339 V C 2.420 178.525 176.094 0.018 0.000 1.061 339 V CA 2.003 64.303 62.300 0.001 0.000 1.064 339 V CB -0.061 31.762 31.823 -0.001 0.000 0.670 339 V HN 0.636 nan 8.190 nan 0.000 0.461 340 S N -0.414 115.301 115.700 0.025 0.000 2.345 340 S HA -0.122 4.348 4.470 -0.000 0.000 0.219 340 S C 1.876 176.507 174.600 0.052 0.000 1.031 340 S CA 1.180 59.398 58.200 0.030 0.000 0.984 340 S CB -0.330 62.885 63.200 0.024 0.000 0.874 340 S HN 0.611 nan 8.310 nan 0.000 0.451 341 E N 1.055 121.299 120.200 0.072 0.000 2.118 341 E HA -0.100 4.250 4.350 -0.000 0.000 0.195 341 E C 2.041 178.760 176.600 0.199 0.000 0.992 341 E CA 0.641 57.119 56.400 0.130 0.000 0.804 341 E CB -0.451 29.330 29.700 0.135 0.000 0.741 341 E HN 0.237 nan 8.360 nan 0.000 0.458 342 L N 0.965 122.266 121.223 0.130 0.000 2.046 342 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 342 L C 2.329 179.272 176.870 0.123 0.000 1.077 342 L CA 1.621 56.532 54.840 0.118 0.000 0.747 342 L CB -0.405 41.679 42.059 0.042 0.000 0.896 342 L HN 0.005 nan 8.230 nan 0.000 0.432 343 R N -1.333 119.212 120.500 0.074 0.000 2.148 343 R HA -0.070 4.270 4.340 -0.000 0.000 0.227 343 R C 2.244 178.570 176.300 0.043 0.000 1.103 343 R CA 0.665 56.792 56.100 0.045 0.000 0.983 343 R CB -0.189 30.122 30.300 0.019 0.000 0.874 343 R HN 0.320 nan 8.270 nan 0.000 0.451 344 R N -0.368 120.163 120.500 0.051 0.000 2.193 344 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 344 R C 0.632 176.851 176.300 -0.136 0.000 1.110 344 R CA 1.157 57.235 56.100 -0.036 0.000 0.988 344 R CB -0.056 30.214 30.300 -0.050 0.000 0.871 344 R HN 0.380 nan 8.270 nan 0.000 0.458 345 H N -0.378 118.707 119.070 0.025 0.000 2.505 345 H HA 0.224 4.780 4.556 -0.000 0.000 0.289 345 H C -0.237 175.110 175.328 0.032 0.000 1.052 345 H CA -0.107 55.959 56.048 0.030 0.000 1.156 345 H CB 0.400 30.185 29.762 0.038 0.000 1.507 345 H HN -0.040 nan 8.280 nan 0.000 0.548 346 K N -0.202 120.251 120.400 0.088 0.000 3.167 346 K HA -0.121 4.199 4.320 -0.000 0.000 0.272 346 K C -1.035 175.595 176.600 0.050 0.000 1.137 346 K CA 0.306 56.622 56.287 0.047 0.000 0.800 346 K CB -1.673 30.852 32.500 0.041 0.000 1.253 346 K HN 0.084 nan 8.250 nan 0.000 0.497 347 V N 2.331 122.286 119.914 0.070 0.000 2.334 347 V HA 0.319 4.439 4.120 -0.000 0.000 0.281 347 V C 0.412 176.502 176.094 -0.007 0.000 1.016 347 V CA -0.548 61.782 62.300 0.050 0.000 0.832 347 V CB 1.408 33.304 31.823 0.121 0.000 0.999 347 V HN 0.160 nan 8.190 nan 0.000 0.439 348 M N 4.732 124.298 119.600 -0.057 0.000 2.180 348 M HA 0.599 5.079 4.480 -0.000 0.000 0.358 348 M C 0.095 176.330 176.300 -0.108 0.000 1.233 348 M CA 0.141 55.396 55.300 -0.074 0.000 1.114 348 M CB 1.391 33.937 32.600 -0.090 0.000 1.594 348 M HN 0.734 nan 8.290 nan 0.000 0.467 349 S N 2.003 117.656 115.700 -0.077 0.000 2.625 349 S HA 0.715 5.185 4.470 -0.000 0.000 0.271 349 S C -1.090 173.491 174.600 -0.031 0.000 1.161 349 S CA -1.171 56.985 58.200 -0.073 0.000 0.820 349 S CB 2.306 65.456 63.200 -0.084 0.000 1.137 349 S HN 0.705 nan 8.310 nan 0.000 0.470 350 R N 1.407 121.904 120.500 -0.006 0.000 2.210 350 R HA 0.659 4.999 4.340 -0.000 0.000 0.338 350 R C 0.246 176.571 176.300 0.041 0.000 1.062 350 R CA -0.042 56.067 56.100 0.014 0.000 0.902 350 R CB 0.011 30.316 30.300 0.008 0.000 1.050 350 R HN 0.973 nan 8.270 nan 0.000 0.461 351 A N 3.788 126.626 122.820 0.030 0.000 2.553 351 A HA 0.181 4.501 4.320 -0.000 0.000 0.258 351 A C 1.499 179.134 177.584 0.085 0.000 1.069 351 A CA 0.590 52.649 52.037 0.037 0.000 0.767 351 A CB -0.194 18.824 19.000 0.030 0.000 0.997 351 A HN 0.983 nan 8.150 nan 0.000 0.512 352 G N 1.765 110.619 108.800 0.090 0.000 2.507 352 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.221 352 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.221 352 G C 1.155 176.154 174.900 0.165 0.000 1.119 352 G CA 1.197 46.423 45.100 0.211 0.000 0.751 352 G HN 0.880 nan 8.290 nan 0.000 0.574 353 E N -0.270 119.988 120.200 0.097 0.000 2.209 353 E HA -0.090 4.260 4.350 -0.000 0.000 0.196 353 E C 2.632 179.283 176.600 0.086 0.000 0.993 353 E CA 0.390 56.839 56.400 0.081 0.000 0.819 353 E CB -0.041 29.700 29.700 0.067 0.000 0.745 353 E HN 0.360 nan 8.360 nan 0.000 0.477 354 R N -0.823 119.726 120.500 0.082 0.000 2.276 354 R HA 0.019 4.359 4.340 -0.000 0.000 0.203 354 R C 1.274 177.640 176.300 0.109 0.000 1.017 354 R CA 0.463 56.612 56.100 0.082 0.000 1.010 354 R CB 0.215 30.540 30.300 0.042 0.000 0.900 354 R HN 0.167 nan 8.270 nan 0.000 0.469 355 C N -0.239 119.084 119.300 0.039 0.000 2.780 355 C HA 0.366 4.826 4.460 -0.000 0.000 0.287 355 C C 1.203 175.755 174.990 -0.730 0.000 1.288 355 C CA -0.079 58.845 59.018 -0.156 0.000 1.713 355 C CB -0.334 27.336 27.740 -0.116 0.000 1.955 355 C HN 0.716 nan 8.230 nan 0.000 0.613 356 G N 1.481 110.078 108.800 -0.337 0.000 2.160 356 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.244 356 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.244 356 G C 0.226 175.026 174.900 -0.167 0.000 1.022 356 G CA 0.633 45.548 45.100 -0.308 0.000 0.741 356 G HN 0.548 nan 8.290 nan 0.000 0.508 357 S N -0.624 115.052 115.700 -0.041 0.000 2.702 357 S HA 0.713 5.183 4.470 -0.000 0.000 0.272 357 S C -0.056 174.587 174.600 0.071 0.000 1.068 357 S CA 0.509 58.738 58.200 0.048 0.000 0.964 357 S CB 0.934 64.264 63.200 0.217 0.000 1.307 357 S HN 0.729 nan 8.310 nan 0.000 0.567 358 D N -0.462 119.995 120.400 0.095 0.000 2.450 358 D HA 0.390 5.030 4.640 -0.000 0.000 0.238 358 D C -0.068 176.288 176.300 0.092 0.000 1.020 358 D CA -0.675 53.382 54.000 0.095 0.000 1.010 358 D CB 0.468 41.328 40.800 0.101 0.000 1.342 358 D HN 0.403 nan 8.370 nan 0.000 0.530 359 K N -0.479 119.957 120.400 0.060 0.000 2.519 359 K HA -0.069 4.251 4.320 -0.000 0.000 0.196 359 K C 0.974 177.576 176.600 0.004 0.000 1.041 359 K CA 0.730 57.036 56.287 0.032 0.000 0.954 359 K CB -0.041 32.474 32.500 0.025 0.000 0.774 359 K HN 0.358 nan 8.250 nan 0.000 0.480 360 K N 0.048 120.457 120.400 0.014 0.000 2.459 360 K HA 0.023 4.343 4.320 -0.000 0.000 0.193 360 K C -0.056 176.353 176.600 -0.317 0.000 1.030 360 K CA 0.428 56.655 56.287 -0.100 0.000 1.026 360 K CB 0.135 32.579 32.500 -0.092 0.000 0.809 360 K HN 0.198 nan 8.250 nan 0.000 0.504 361 H N -0.829 118.086 119.070 -0.259 0.000 2.731 361 H HA 0.429 4.985 4.556 -0.000 0.000 0.368 361 H C -0.723 174.323 175.328 -0.470 0.000 1.168 361 H CA -0.991 54.721 56.048 -0.560 0.000 1.181 361 H CB 1.959 31.092 29.762 -1.048 0.000 1.743 361 H HN -0.150 nan 8.280 nan 0.000 0.547 362 V N -0.849 118.811 119.914 -0.424 0.000 3.147 362 V HA 0.587 4.706 4.120 -0.000 0.000 0.306 362 V C -0.784 175.282 176.094 -0.045 0.000 1.209 362 V CA -1.228 60.969 62.300 -0.172 0.000 1.023 362 V CB 2.285 34.039 31.823 -0.115 0.000 1.059 362 V HN 0.767 nan 8.190 nan 0.000 0.435 363 R N 1.445 122.022 120.500 0.129 0.000 2.360 363 R HA 0.772 5.112 4.340 -0.000 0.000 0.318 363 R C -1.573 174.803 176.300 0.126 0.000 0.950 363 R CA -0.418 55.827 56.100 0.241 0.000 0.837 363 R CB 1.784 32.184 30.300 0.168 0.000 1.165 363 R HN 1.042 nan 8.270 nan 0.000 0.458 364 V N 4.021 124.014 119.914 0.131 0.000 2.448 364 V HA 0.353 4.472 4.120 -0.000 0.000 0.295 364 V C -0.261 175.896 176.094 0.105 0.000 1.025 364 V CA -0.405 61.881 62.300 -0.025 0.000 0.859 364 V CB 1.790 33.421 31.823 -0.321 0.000 0.988 364 V HN 0.883 nan 8.190 nan 0.000 0.431 365 S N 7.029 122.787 115.700 0.096 0.000 2.562 365 S HA 0.258 4.728 4.470 -0.000 0.000 0.281 365 S C 0.711 175.228 174.600 -0.139 0.000 1.333 365 S CA -0.271 57.912 58.200 -0.029 0.000 1.052 365 S CB 0.656 63.834 63.200 -0.036 0.000 0.884 365 S HN 0.813 nan 8.310 nan 0.000 0.506 366 M N 4.392 123.861 119.600 -0.219 0.000 2.333 366 M HA 0.240 4.720 4.480 -0.000 0.000 0.257 366 M C 0.199 176.350 176.300 -0.248 0.000 1.078 366 M CA 0.398 55.569 55.300 -0.215 0.000 1.005 366 M CB -0.279 32.195 32.600 -0.210 0.000 1.444 366 M HN 0.597 nan 8.290 nan 0.000 0.496 367 L N 0.466 121.567 121.223 -0.204 0.000 2.872 367 L HA 0.163 4.503 4.340 -0.000 0.000 0.245 367 L C 1.200 178.006 176.870 -0.106 0.000 1.211 367 L CA -0.288 54.449 54.840 -0.171 0.000 1.013 367 L CB -0.140 41.861 42.059 -0.097 0.000 1.326 367 L HN 0.181 nan 8.230 nan 0.000 0.525 368 S N -0.655 115.008 115.700 -0.060 0.000 2.625 368 S HA 0.313 4.783 4.470 -0.000 0.000 0.262 368 S C 0.416 175.028 174.600 0.019 0.000 1.223 368 S CA -0.545 57.670 58.200 0.025 0.000 0.993 368 S CB 1.035 64.277 63.200 0.071 0.000 1.051 368 S HN 0.239 nan 8.310 nan 0.000 0.562 369 R N 0.150 120.697 120.500 0.077 0.000 2.582 369 R HA 0.187 4.527 4.340 -0.000 0.000 0.271 369 R C 1.528 177.895 176.300 0.111 0.000 1.078 369 R CA -0.363 55.785 56.100 0.079 0.000 1.127 369 R CB 0.327 30.687 30.300 0.101 0.000 1.038 369 R HN 0.715 nan 8.270 nan 0.000 0.500 370 E N 1.939 122.191 120.200 0.088 0.000 2.055 370 E HA -0.289 4.061 4.350 -0.000 0.000 0.209 370 E C 1.328 178.026 176.600 0.163 0.000 1.036 370 E CA 2.509 58.981 56.400 0.120 0.000 0.849 370 E CB -0.168 29.578 29.700 0.077 0.000 0.767 370 E HN 0.717 nan 8.360 nan 0.000 0.461 371 D N 0.269 120.731 120.400 0.104 0.000 2.123 371 D HA -0.139 4.501 4.640 -0.000 0.000 0.196 371 D C 2.086 178.447 176.300 0.101 0.000 0.992 371 D CA 1.244 55.283 54.000 0.065 0.000 0.833 371 D CB -0.812 39.991 40.800 0.006 0.000 0.954 371 D HN 0.104 nan 8.370 nan 0.000 0.455 372 V N 0.045 120.059 119.914 0.167 0.000 2.332 372 V HA -0.241 3.879 4.120 -0.000 0.000 0.248 372 V C 2.237 178.471 176.094 0.233 0.000 1.055 372 V CA 1.659 64.103 62.300 0.240 0.000 1.038 372 V CB -0.849 31.118 31.823 0.240 0.000 0.651 372 V HN 0.106 nan 8.190 nan 0.000 0.450 373 F N 2.061 122.067 119.950 0.094 0.000 2.046 373 F HA -0.186 4.341 4.527 -0.000 0.000 0.297 373 F C 2.417 178.296 175.800 0.131 0.000 1.123 373 F CA 2.006 60.073 58.000 0.112 0.000 1.199 373 F CB -0.619 38.405 39.000 0.040 0.000 0.972 373 F HN 0.163 nan 8.300 nan 0.000 0.474 374 N N 0.615 119.292 118.700 -0.037 0.000 2.061 374 N HA -0.189 4.551 4.740 -0.000 0.000 0.193 374 N C 2.091 177.510 175.510 -0.152 0.000 1.030 374 N CA 1.904 54.864 53.050 -0.151 0.000 0.856 374 N CB -0.905 37.569 38.487 -0.022 0.000 1.023 374 N HN 0.269 nan 8.380 nan 0.000 0.424 375 V N 1.472 121.362 119.914 -0.039 0.000 2.332 375 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 375 V C 2.038 178.125 176.094 -0.011 0.000 1.055 375 V CA 1.519 63.816 62.300 -0.004 0.000 1.038 375 V CB -0.760 31.118 31.823 0.091 0.000 0.651 375 V HN 0.255 nan 8.190 nan 0.000 0.450 376 F N 0.050 119.914 119.950 -0.143 0.000 2.171 376 F HA -0.163 4.364 4.527 -0.000 0.000 0.300 376 F C 2.045 177.688 175.800 -0.262 0.000 1.090 376 F CA 1.581 59.471 58.000 -0.183 0.000 1.293 376 F CB -0.086 38.795 39.000 -0.199 0.000 1.013 376 F HN 0.041 nan 8.300 nan 0.000 0.486 377 L N 0.237 121.020 121.223 -0.732 0.000 2.056 377 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 377 L C 2.521 179.102 176.870 -0.482 0.000 1.078 377 L CA 1.694 56.068 54.840 -0.777 0.000 0.749 377 L CB -0.821 40.871 42.059 -0.611 0.000 0.901 377 L HN 0.247 nan 8.230 nan 0.000 0.433 378 E N 0.426 120.436 120.200 -0.317 0.000 2.038 378 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 378 E C 2.360 178.849 176.600 -0.185 0.000 1.000 378 E CA 1.332 57.614 56.400 -0.198 0.000 0.803 378 E CB 0.093 29.717 29.700 -0.126 0.000 0.750 378 E HN 0.348 nan 8.360 nan 0.000 0.448 379 R N 0.288 120.682 120.500 -0.178 0.000 2.120 379 R HA -0.104 4.236 4.340 -0.000 0.000 0.234 379 R C 2.499 178.661 176.300 -0.230 0.000 1.123 379 R CA 0.705 56.725 56.100 -0.133 0.000 0.975 379 R CB -0.319 29.960 30.300 -0.035 0.000 0.866 379 R HN 0.295 nan 8.270 nan 0.000 0.446 380 L N 0.590 121.582 121.223 -0.385 0.000 2.056 380 L HA -0.071 4.269 4.340 -0.000 0.000 0.207 380 L C 2.121 178.900 176.870 -0.151 0.000 1.078 380 L CA 1.845 56.445 54.840 -0.399 0.000 0.749 380 L CB -0.740 40.820 42.059 -0.832 0.000 0.901 380 L HN 0.175 nan 8.230 nan 0.000 0.433 381 A N -0.536 122.178 122.820 -0.177 0.000 2.067 381 A HA -0.111 4.209 4.320 -0.000 0.000 0.217 381 A C 1.232 178.772 177.584 -0.073 0.000 1.156 381 A CA 0.683 52.667 52.037 -0.089 0.000 0.683 381 A CB -0.571 18.363 19.000 -0.110 0.000 0.808 381 A HN 0.643 nan 8.150 nan 0.000 0.455 382 N N 0.570 119.214 118.700 -0.093 0.000 3.209 382 N HA 0.437 5.177 4.740 -0.000 0.000 0.309 382 N C -0.530 174.935 175.510 -0.074 0.000 1.384 382 N CA -0.069 52.942 53.050 -0.065 0.000 1.173 382 N CB 0.024 38.483 38.487 -0.046 0.000 1.460 382 N HN 0.684 nan 8.380 nan 0.000 0.534 383 M N -2.023 117.522 119.600 -0.092 0.000 2.643 383 M HA 0.443 4.923 4.480 -0.000 0.000 0.276 383 M C -1.932 174.313 176.300 -0.091 0.000 1.200 383 M CA -1.004 54.221 55.300 -0.125 0.000 0.863 383 M CB 2.284 34.587 32.600 -0.495 0.000 1.711 383 M HN -0.165 nan 8.290 nan 0.000 0.492 384 K N 0.000 120.380 120.400 -0.034 0.000 2.780 384 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 384 K CA 0.000 56.250 56.287 -0.062 0.000 0.838 384 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543