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 3e5b_1_D DATA FIRST_RESID 3 DATA SEQUENCE DFYSLIPSAP KGRFDGIERA HTAEDVKRLR GSVEIKYSLA EMGANRLWKL DATA SEQUENCE IHEEDFVNAL GALSGNQAMQ MVRAGLKAIY LSGWQVAADA NTASAMYPDQ DATA SEQUENCE SLYPANAGPE LAKRINRTLQ RADQIETAEG KGLSVDTWFA PIVADAEAGF DATA SEQUENCE GGPLDAFEIM KAYIEAGAAG VHFEDQLASX XXXXXXGGKV LIPTAAHIRN DATA SEQUENCE LNAARLAADV MGTPTLIVAR TDAEAAKLLT SDIDERDQPF VDYEAGRTAE DATA SEQUENCE GFYQVKNGIE PCIARAIAYA PYCDLIWMET SKPDLAQARR FAEAVHKAHP DATA SEQUENCE GKLLAYNCSP SFNWKKNLDD ATIAKFQREL GAMGYKFQFI TLAGFHQLNY DATA SEQUENCE GMFELARGYK DRQMAAYSEL QQAEFAAEAD GYTATKHQRE VGTGYFDAVS DATA SEQUENCE LAITG 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 3 D HA 0.000 nan 4.640 nan 0.000 0.175 3 D C 0.000 176.267 176.300 -0.056 0.000 2.045 3 D CA 0.000 53.995 54.000 -0.009 0.000 0.868 3 D CB 0.000 40.725 40.800 -0.125 0.000 0.688 4 F N 0.932 120.934 119.950 0.087 0.000 2.163 4 F HA 0.144 4.669 4.527 -0.003 0.000 0.297 4 F C 2.093 177.902 175.800 0.013 0.000 1.094 4 F CA 1.035 59.023 58.000 -0.021 0.000 1.290 4 F CB -0.612 38.279 39.000 -0.181 0.000 1.017 4 F HN -0.076 nan 8.300 nan 0.000 0.483 5 Y N -0.974 119.475 120.300 0.249 0.000 2.256 5 Y HA -0.281 4.266 4.550 -0.004 0.000 0.288 5 Y C 2.784 178.765 175.900 0.135 0.000 1.155 5 Y CA 1.553 59.784 58.100 0.219 0.000 1.203 5 Y CB -0.814 37.754 38.460 0.180 0.000 0.980 5 Y HN 0.033 nan 8.280 nan 0.000 0.530 6 S N -0.163 115.676 115.700 0.231 0.000 2.423 6 S HA -0.118 4.349 4.470 -0.004 0.000 0.231 6 S C 1.755 176.409 174.600 0.090 0.000 1.014 6 S CA 0.962 59.237 58.200 0.126 0.000 0.965 6 S CB -0.356 62.887 63.200 0.071 0.000 0.785 6 S HN 0.461 nan 8.310 nan 0.000 0.495 7 L N 0.222 121.497 121.223 0.087 0.000 2.270 7 L HA 0.297 4.635 4.340 -0.004 0.000 0.210 7 L C 0.025 176.951 176.870 0.093 0.000 1.104 7 L CA 0.511 55.394 54.840 0.073 0.000 0.804 7 L CB -0.124 41.976 42.059 0.068 0.000 0.937 7 L HN 0.224 nan 8.230 nan 0.000 0.450 8 I N 0.074 120.712 120.570 0.115 0.000 2.442 8 I HA 0.183 4.351 4.170 -0.004 0.000 0.279 8 I C -1.704 174.486 176.117 0.122 0.000 1.081 8 I CA -1.458 59.913 61.300 0.117 0.000 1.197 8 I CB 1.007 39.095 38.000 0.147 0.000 1.394 8 I HN -0.193 nan 8.210 nan 0.000 0.488 9 P HA -0.158 nan 4.420 nan 0.000 0.216 9 P C 1.338 178.690 177.300 0.087 0.000 1.150 9 P CA 1.201 64.356 63.100 0.091 0.000 0.837 9 P CB 0.173 31.911 31.700 0.063 0.000 0.786 10 S N -1.870 113.872 115.700 0.070 0.000 2.575 10 S HA 0.309 4.777 4.470 -0.004 0.000 0.215 10 S C 1.059 175.677 174.600 0.029 0.000 0.966 10 S CA -0.231 57.999 58.200 0.050 0.000 0.911 10 S CB -0.796 62.427 63.200 0.038 0.000 0.780 10 S HN 0.101 nan 8.310 nan 0.000 0.514 11 A N 4.312 127.150 122.820 0.030 0.000 2.522 11 A HA 0.484 4.802 4.320 -0.004 0.000 0.256 11 A C -1.698 175.893 177.584 0.011 0.000 1.086 11 A CA -1.159 50.831 52.037 -0.079 0.000 0.763 11 A CB -0.277 18.647 19.000 -0.127 0.000 1.024 11 A HN 0.427 nan 8.150 nan 0.000 0.502 12 P HA 0.165 nan 4.420 nan 0.000 0.274 12 P C -0.757 176.630 177.300 0.144 0.000 1.246 12 P CA -0.466 62.668 63.100 0.056 0.000 0.795 12 P CB 0.556 32.303 31.700 0.078 0.000 1.006 13 K N 0.483 120.968 120.400 0.141 0.000 2.451 13 K HA 0.224 4.542 4.320 -0.004 0.000 0.280 13 K C 1.261 177.950 176.600 0.149 0.000 1.020 13 K CA 0.614 56.966 56.287 0.108 0.000 1.008 13 K CB -0.805 31.704 32.500 0.015 0.000 0.917 13 K HN 0.917 nan 8.250 nan 0.000 0.478 14 G N 2.230 111.143 108.800 0.188 0.000 2.147 14 G HA2 -0.330 3.627 3.960 -0.004 0.000 0.244 14 G HA3 -0.330 3.627 3.960 -0.004 0.000 0.244 14 G C 0.950 175.964 174.900 0.191 0.000 1.005 14 G CA 0.695 45.916 45.100 0.201 0.000 0.713 14 G HN 0.608 nan 8.290 nan 0.000 0.515 15 R N 0.047 120.535 120.500 -0.020 0.000 2.066 15 R HA 0.127 4.465 4.340 -0.004 0.000 0.232 15 R C 1.557 177.431 176.300 -0.709 0.000 1.131 15 R CA 1.879 57.547 56.100 -0.720 0.000 0.955 15 R CB -0.508 28.972 30.300 -1.367 0.000 0.851 15 R HN 0.460 nan 8.270 nan 0.000 0.432 16 F N 1.119 121.023 119.950 -0.077 0.000 2.730 16 F HA 0.310 4.834 4.527 -0.004 0.000 0.295 16 F C -0.338 175.494 175.800 0.053 0.000 1.143 16 F CA -1.100 56.850 58.000 -0.083 0.000 1.367 16 F CB -0.238 38.627 39.000 -0.225 0.000 0.970 16 F HN -0.174 nan 8.300 nan 0.000 0.514 17 D N 0.582 121.115 120.400 0.221 0.000 2.425 17 D HA 0.307 4.945 4.640 -0.004 0.000 0.247 17 D C 1.439 177.836 176.300 0.161 0.000 1.147 17 D CA 1.093 55.206 54.000 0.188 0.000 0.879 17 D CB 0.977 41.879 40.800 0.171 0.000 1.179 17 D HN 0.470 nan 8.370 nan 0.000 0.456 18 G N 2.129 111.002 108.800 0.122 0.000 2.168 18 G HA2 -0.242 3.715 3.960 -0.004 0.000 0.263 18 G HA3 -0.242 3.715 3.960 -0.004 0.000 0.263 18 G C 0.225 175.157 174.900 0.053 0.000 0.977 18 G CA -0.272 44.885 45.100 0.094 0.000 0.659 18 G HN 0.455 nan 8.290 nan 0.000 0.533 19 I N 1.136 121.742 120.570 0.059 0.000 2.315 19 I HA 0.448 4.616 4.170 -0.004 0.000 0.291 19 I C 0.462 176.535 176.117 -0.073 0.000 1.006 19 I CA -0.957 60.346 61.300 0.004 0.000 1.265 19 I CB 1.140 39.190 38.000 0.083 0.000 1.387 19 I HN 0.173 nan 8.210 nan 0.000 0.475 20 E N 5.900 126.014 120.200 -0.145 0.000 2.222 20 E HA 0.625 4.973 4.350 -0.004 0.000 0.272 20 E C -0.613 175.957 176.600 -0.051 0.000 0.982 20 E CA -0.743 55.583 56.400 -0.123 0.000 0.842 20 E CB 1.907 31.509 29.700 -0.163 0.000 1.144 20 E HN 0.388 nan 8.360 nan 0.000 0.397 21 R N 0.635 121.082 120.500 -0.088 0.000 2.621 21 R HA 0.419 4.757 4.340 -0.004 0.000 0.284 21 R C -0.140 176.104 176.300 -0.094 0.000 0.998 21 R CA -0.435 55.554 56.100 -0.185 0.000 0.895 21 R CB 1.667 31.584 30.300 -0.638 0.000 1.195 21 R HN 0.616 nan 8.270 nan 0.000 0.450 22 A N 2.033 124.844 122.820 -0.015 0.000 2.016 22 A HA -0.028 4.290 4.320 -0.004 0.000 0.217 22 A C 0.650 178.262 177.584 0.046 0.000 1.162 22 A CA 0.835 52.893 52.037 0.034 0.000 0.662 22 A CB -0.359 18.667 19.000 0.043 0.000 0.812 22 A HN 0.742 nan 8.150 nan 0.000 0.450 23 H N -0.490 118.612 119.070 0.053 0.000 2.559 23 H HA 0.572 5.125 4.556 -0.004 0.000 0.343 23 H C -0.304 175.142 175.328 0.198 0.000 1.209 23 H CA 0.183 56.283 56.048 0.087 0.000 1.287 23 H CB 0.405 30.209 29.762 0.070 0.000 1.650 23 H HN 0.129 nan 8.280 nan 0.000 0.567 24 T N -3.198 111.499 114.554 0.237 0.000 2.936 24 T HA 0.515 4.863 4.350 -0.004 0.000 0.282 24 T C 1.398 176.166 174.700 0.113 0.000 1.003 24 T CA -0.395 61.808 62.100 0.172 0.000 1.005 24 T CB 1.373 70.273 68.868 0.054 0.000 1.097 24 T HN 0.745 nan 8.240 nan 0.000 0.532 25 A N 0.225 122.804 122.820 -0.402 0.000 2.019 25 A HA -0.052 4.265 4.320 -0.004 0.000 0.219 25 A C 2.218 179.666 177.584 -0.227 0.000 1.164 25 A CA 1.061 52.686 52.037 -0.686 0.000 0.644 25 A CB -0.763 17.658 19.000 -0.965 0.000 0.805 25 A HN 0.844 nan 8.150 nan 0.000 0.449 26 E N 0.395 120.522 120.200 -0.122 0.000 2.076 26 E HA -0.124 4.224 4.350 -0.004 0.000 0.190 26 E C 1.385 177.983 176.600 -0.005 0.000 0.979 26 E CA 0.966 57.334 56.400 -0.053 0.000 0.807 26 E CB -0.404 29.273 29.700 -0.039 0.000 0.761 26 E HN 0.563 nan 8.360 nan 0.000 0.454 27 D N 0.704 121.127 120.400 0.039 0.000 2.116 27 D HA -0.144 4.493 4.640 -0.004 0.000 0.193 27 D C 2.140 178.469 176.300 0.048 0.000 0.998 27 D CA 0.983 55.018 54.000 0.059 0.000 0.836 27 D CB -0.232 40.642 40.800 0.123 0.000 0.951 27 D HN 0.003 nan 8.370 nan 0.000 0.449 28 V N 1.051 121.019 119.914 0.089 0.000 2.287 28 V HA -0.276 3.842 4.120 -0.004 0.000 0.248 28 V C 2.435 178.552 176.094 0.038 0.000 1.053 28 V CA 1.779 64.124 62.300 0.075 0.000 1.027 28 V CB -0.386 31.520 31.823 0.139 0.000 0.646 28 V HN 0.169 nan 8.190 nan 0.000 0.447 29 K N -0.589 119.817 120.400 0.010 0.000 2.103 29 K HA -0.158 4.160 4.320 -0.004 0.000 0.207 29 K C 2.402 179.008 176.600 0.009 0.000 1.048 29 K CA 1.398 57.687 56.287 0.003 0.000 0.930 29 K CB -0.215 32.274 32.500 -0.018 0.000 0.716 29 K HN 0.345 nan 8.250 nan 0.000 0.444 30 R N 0.230 120.734 120.500 0.007 0.000 2.115 30 R HA -0.017 4.321 4.340 -0.004 0.000 0.230 30 R C 1.763 178.070 176.300 0.011 0.000 1.111 30 R CA 0.901 57.004 56.100 0.005 0.000 0.976 30 R CB 0.013 30.312 30.300 -0.000 0.000 0.870 30 R HN 0.176 nan 8.270 nan 0.000 0.445 31 L N 0.442 121.676 121.223 0.018 0.000 2.607 31 L HA 0.110 4.448 4.340 -0.004 0.000 0.228 31 L C 1.722 178.629 176.870 0.062 0.000 1.123 31 L CA 0.134 54.990 54.840 0.027 0.000 0.890 31 L CB 0.183 42.246 42.059 0.007 0.000 1.103 31 L HN 0.127 nan 8.230 nan 0.000 0.468 32 R N -0.211 120.322 120.500 0.056 0.000 2.393 32 R HA 0.394 4.731 4.340 -0.004 0.000 0.244 32 R C 0.667 177.002 176.300 0.058 0.000 0.920 32 R CA 0.391 56.533 56.100 0.070 0.000 1.076 32 R CB 0.214 30.554 30.300 0.067 0.000 1.119 32 R HN 0.031 nan 8.270 nan 0.000 0.524 33 G N 0.947 109.773 108.800 0.045 0.000 2.829 33 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.628 33 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.628 33 G C 0.236 175.151 174.900 0.025 0.000 1.412 33 G CA -0.111 45.009 45.100 0.034 0.000 0.864 33 G HN 0.380 nan 8.290 nan 0.000 0.544 34 S N -1.841 113.870 115.700 0.018 0.000 2.575 34 S HA 0.511 4.979 4.470 -0.004 0.000 0.215 34 S C 0.659 175.263 174.600 0.008 0.000 0.966 34 S CA 0.905 59.112 58.200 0.011 0.000 0.911 34 S CB 0.534 63.739 63.200 0.008 0.000 0.780 34 S HN 1.437 nan 8.310 nan 0.000 0.514 35 V N 1.521 121.440 119.914 0.009 0.000 2.735 35 V HA 0.426 4.544 4.120 -0.004 0.000 0.310 35 V C -0.505 175.587 176.094 -0.004 0.000 1.061 35 V CA -0.944 61.356 62.300 -0.001 0.000 0.913 35 V CB 1.976 33.796 31.823 -0.004 0.000 1.005 35 V HN 0.425 nan 8.190 nan 0.000 0.428 36 E N 4.106 124.296 120.200 -0.016 0.000 2.105 36 E HA 0.426 4.774 4.350 -0.004 0.000 0.285 36 E C -1.169 175.386 176.600 -0.076 0.000 1.055 36 E CA -0.304 56.078 56.400 -0.029 0.000 0.843 36 E CB 0.641 30.327 29.700 -0.024 0.000 1.067 36 E HN 0.538 nan 8.360 nan 0.000 0.398 37 I N 5.284 125.782 120.570 -0.119 0.000 2.339 37 I HA 0.247 4.415 4.170 -0.004 0.000 0.290 37 I C 0.241 176.048 176.117 -0.516 0.000 0.994 37 I CA -0.906 60.224 61.300 -0.283 0.000 1.191 37 I CB 1.240 39.066 38.000 -0.290 0.000 1.343 37 I HN 0.229 nan 8.210 nan 0.000 0.458 38 K N 5.034 125.164 120.400 -0.451 0.000 2.126 38 K HA 0.386 4.703 4.320 -0.004 0.000 0.257 38 K C -1.183 175.032 176.600 -0.642 0.000 1.007 38 K CA -0.359 55.690 56.287 -0.397 0.000 0.928 38 K CB 0.942 33.336 32.500 -0.177 0.000 1.013 38 K HN 0.369 nan 8.250 nan 0.000 0.473 39 Y N 0.136 120.430 120.300 -0.010 0.000 2.563 39 Y HA 0.135 4.683 4.550 -0.003 0.000 0.351 39 Y C 1.059 176.946 175.900 -0.022 0.000 1.087 39 Y CA -0.416 57.676 58.100 -0.013 0.000 1.272 39 Y CB 1.058 39.514 38.460 -0.006 0.000 1.095 39 Y HN 0.488 nan 8.280 nan 0.000 0.620 40 S N 0.784 116.516 115.700 0.054 0.000 2.355 40 S HA -0.138 4.330 4.470 -0.004 0.000 0.222 40 S C 1.944 176.528 174.600 -0.027 0.000 1.031 40 S CA 1.241 59.437 58.200 -0.008 0.000 0.993 40 S CB -0.056 63.109 63.200 -0.058 0.000 0.859 40 S HN 0.652 nan 8.310 nan 0.000 0.453 41 L N 1.102 122.307 121.223 -0.031 0.000 2.141 41 L HA -0.074 4.264 4.340 -0.004 0.000 0.209 41 L C 2.768 179.651 176.870 0.020 0.000 1.094 41 L CA 1.045 55.856 54.840 -0.048 0.000 0.763 41 L CB -0.663 41.388 42.059 -0.013 0.000 0.908 41 L HN 0.334 nan 8.230 nan 0.000 0.437 42 A N -0.152 122.701 122.820 0.055 0.000 1.930 42 A HA -0.179 4.139 4.320 -0.004 0.000 0.217 42 A C 2.165 179.777 177.584 0.046 0.000 1.175 42 A CA 1.313 53.380 52.037 0.052 0.000 0.627 42 A CB -0.294 18.735 19.000 0.047 0.000 0.815 42 A HN 0.412 nan 8.150 nan 0.000 0.443 43 E N -0.535 119.697 120.200 0.054 0.000 2.017 43 E HA -0.197 4.150 4.350 -0.004 0.000 0.193 43 E C 2.124 178.740 176.600 0.028 0.000 0.997 43 E CA 1.603 58.027 56.400 0.040 0.000 0.804 43 E CB -0.297 29.426 29.700 0.039 0.000 0.757 43 E HN 0.645 nan 8.360 nan 0.000 0.448 44 M N 0.285 119.892 119.600 0.012 0.000 2.080 44 M HA -0.130 4.347 4.480 -0.004 0.000 0.260 44 M C 2.459 178.788 176.300 0.048 0.000 1.068 44 M CA 1.820 57.128 55.300 0.014 0.000 1.109 44 M CB -0.541 32.036 32.600 -0.039 0.000 1.342 44 M HN 0.215 nan 8.290 nan 0.000 0.405 45 G N -0.207 108.624 108.800 0.052 0.000 2.421 45 G HA2 -0.132 3.825 3.960 -0.004 0.000 0.216 45 G HA3 -0.132 3.825 3.960 -0.004 0.000 0.216 45 G C 1.635 176.575 174.900 0.068 0.000 1.171 45 G CA 1.036 46.180 45.100 0.073 0.000 0.775 45 G HN 0.543 nan 8.290 nan 0.000 0.543 46 A N 1.470 124.321 122.820 0.051 0.000 1.851 46 A HA -0.137 4.180 4.320 -0.004 0.000 0.216 46 A C 2.315 179.958 177.584 0.099 0.000 1.195 46 A CA 2.070 54.138 52.037 0.052 0.000 0.622 46 A CB -0.629 18.380 19.000 0.014 0.000 0.831 46 A HN 0.348 nan 8.150 nan 0.000 0.444 47 N N -0.448 118.300 118.700 0.080 0.000 2.104 47 N HA -0.193 4.545 4.740 -0.004 0.000 0.190 47 N C 1.832 177.453 175.510 0.184 0.000 1.024 47 N CA 1.705 54.829 53.050 0.123 0.000 0.853 47 N CB -0.509 38.024 38.487 0.077 0.000 1.008 47 N HN 0.665 nan 8.380 nan 0.000 0.424 48 R N 0.453 121.033 120.500 0.133 0.000 2.073 48 R HA -0.054 4.284 4.340 -0.004 0.000 0.234 48 R C 2.099 178.479 176.300 0.133 0.000 1.134 48 R CA 0.869 57.043 56.100 0.123 0.000 0.952 48 R CB -0.507 29.855 30.300 0.103 0.000 0.850 48 R HN 0.106 nan 8.270 nan 0.000 0.433 49 L N 0.523 121.825 121.223 0.133 0.000 2.012 49 L HA -0.218 4.119 4.340 -0.004 0.000 0.210 49 L C 2.043 179.007 176.870 0.156 0.000 1.073 49 L CA 1.973 56.884 54.840 0.117 0.000 0.748 49 L CB -0.945 41.158 42.059 0.073 0.000 0.891 49 L HN 0.411 nan 8.230 nan 0.000 0.431 50 W N 0.613 121.921 121.300 0.014 0.000 2.318 50 W HA -0.293 4.364 4.660 -0.005 0.000 0.313 50 W C 2.393 178.991 176.519 0.131 0.000 1.221 50 W CA 2.064 59.442 57.345 0.055 0.000 1.266 50 W CB -0.061 29.441 29.460 0.070 0.000 1.150 50 W HN 0.213 nan 8.180 nan 0.000 0.496 51 K N 0.181 120.704 120.400 0.206 0.000 2.009 51 K HA -0.219 4.099 4.320 -0.004 0.000 0.210 51 K C 2.109 178.720 176.600 0.018 0.000 1.049 51 K CA 1.916 58.263 56.287 0.100 0.000 0.929 51 K CB -0.811 31.758 32.500 0.114 0.000 0.714 51 K HN 0.251 nan 8.250 nan 0.000 0.440 52 L N 1.105 122.341 121.223 0.022 0.000 2.046 52 L HA -0.191 4.146 4.340 -0.004 0.000 0.208 52 L C 2.407 179.249 176.870 -0.047 0.000 1.077 52 L CA 1.160 56.000 54.840 0.001 0.000 0.747 52 L CB -0.620 41.461 42.059 0.037 0.000 0.896 52 L HN 0.292 nan 8.230 nan 0.000 0.432 53 I N -3.871 116.626 120.570 -0.122 0.000 2.676 53 I HA -0.189 3.979 4.170 -0.004 0.000 0.259 53 I C 2.214 178.119 176.117 -0.353 0.000 1.194 53 I CA 1.242 62.417 61.300 -0.208 0.000 1.473 53 I CB -0.660 37.197 38.000 -0.238 0.000 1.096 53 I HN 0.268 nan 8.210 nan 0.000 0.443 54 H N 1.079 120.025 119.070 -0.205 0.000 2.525 54 H HA 0.165 4.719 4.556 -0.003 0.000 0.275 54 H C 1.446 176.704 175.328 -0.117 0.000 0.984 54 H CA 0.966 56.886 56.048 -0.213 0.000 1.264 54 H CB 0.406 29.962 29.762 -0.344 0.000 1.432 54 H HN 0.571 nan 8.280 nan 0.000 0.549 55 E N 0.521 120.723 120.200 0.002 0.000 2.132 55 E HA -0.002 4.345 4.350 -0.004 0.000 0.193 55 E C 0.259 176.848 176.600 -0.017 0.000 0.951 55 E CA -0.032 56.366 56.400 -0.002 0.000 0.843 55 E CB 0.674 30.373 29.700 -0.001 0.000 0.807 55 E HN 0.131 nan 8.360 nan 0.000 0.467 56 E N 1.197 121.378 120.200 -0.032 0.000 2.390 56 E HA -0.036 4.311 4.350 -0.004 0.000 0.261 56 E C 0.398 176.983 176.600 -0.025 0.000 1.076 56 E CA 0.162 56.528 56.400 -0.058 0.000 0.905 56 E CB 0.529 30.170 29.700 -0.099 0.000 0.984 56 E HN 0.046 nan 8.360 nan 0.000 0.427 57 D N 1.096 121.478 120.400 -0.030 0.000 2.104 57 D HA -0.095 4.543 4.640 -0.004 0.000 0.194 57 D C 0.453 176.908 176.300 0.259 0.000 0.994 57 D CA 1.430 55.489 54.000 0.098 0.000 0.830 57 D CB -0.022 40.866 40.800 0.146 0.000 0.959 57 D HN 0.379 nan 8.370 nan 0.000 0.452 58 F N -2.705 117.243 119.950 -0.004 0.000 2.693 58 F HA 0.486 5.012 4.527 -0.002 0.000 0.309 58 F C -1.445 174.356 175.800 0.002 0.000 1.129 58 F CA -1.350 56.653 58.000 0.005 0.000 0.948 58 F CB 1.347 40.346 39.000 -0.000 0.000 1.315 58 F HN -0.411 nan 8.300 nan 0.000 0.447 59 V N 3.474 123.447 119.914 0.098 0.000 2.326 59 V HA 0.337 4.455 4.120 -0.004 0.000 0.281 59 V C -0.830 175.250 176.094 -0.024 0.000 1.015 59 V CA -0.699 61.611 62.300 0.018 0.000 0.823 59 V CB 0.880 32.809 31.823 0.177 0.000 1.009 59 V HN 0.805 nan 8.190 nan 0.000 0.436 60 N N 3.917 122.591 118.700 -0.044 0.000 2.489 60 N HA 0.849 5.586 4.740 -0.004 0.000 0.284 60 N C -0.528 174.914 175.510 -0.113 0.000 1.158 60 N CA -0.508 52.497 53.050 -0.074 0.000 0.965 60 N CB 2.481 41.027 38.487 0.099 0.000 1.195 60 N HN 0.673 nan 8.380 nan 0.000 0.506 61 A N 0.254 122.993 122.820 -0.135 0.000 2.609 61 A HA 0.702 5.019 4.320 -0.004 0.000 0.291 61 A C -1.405 176.216 177.584 0.061 0.000 1.096 61 A CA -0.806 51.227 52.037 -0.007 0.000 0.684 61 A CB 1.008 20.039 19.000 0.051 0.000 1.282 61 A HN 0.564 nan 8.150 nan 0.000 0.412 62 L N 0.473 121.776 121.223 0.133 0.000 2.341 62 L HA 0.698 5.036 4.340 -0.004 0.000 0.267 62 L C 0.841 177.871 176.870 0.268 0.000 1.009 62 L CA -1.015 53.922 54.840 0.163 0.000 0.819 62 L CB 2.105 44.229 42.059 0.108 0.000 1.323 62 L HN 0.906 nan 8.230 nan 0.000 0.425 63 G N 1.088 110.080 108.800 0.321 0.000 2.389 63 G HA2 0.451 4.409 3.960 -0.004 0.000 0.287 63 G HA3 0.451 4.409 3.960 -0.004 0.000 0.287 63 G C -0.050 174.986 174.900 0.228 0.000 1.126 63 G CA -0.143 45.173 45.100 0.361 0.000 1.073 63 G HN 0.694 nan 8.290 nan 0.000 0.429 64 A N 3.033 125.953 122.820 0.167 0.000 2.328 64 A HA 0.530 4.848 4.320 -0.004 0.000 0.284 64 A C 1.010 178.661 177.584 0.112 0.000 1.160 64 A CA -0.594 51.520 52.037 0.127 0.000 0.818 64 A CB 0.816 19.877 19.000 0.102 0.000 1.087 64 A HN 0.722 nan 8.150 nan 0.000 0.504 65 L N 1.759 123.054 121.223 0.120 0.000 2.554 65 L HA 0.144 4.482 4.340 -0.004 0.000 0.225 65 L C 0.732 177.645 176.870 0.072 0.000 1.104 65 L CA 0.929 55.835 54.840 0.111 0.000 0.866 65 L CB 0.170 42.315 42.059 0.143 0.000 1.047 65 L HN 0.914 nan 8.230 nan 0.000 0.468 66 S N -3.430 112.309 115.700 0.065 0.000 2.567 66 S HA 0.358 4.825 4.470 -0.004 0.000 0.270 66 S C 0.664 175.291 174.600 0.046 0.000 1.152 66 S CA -0.233 57.995 58.200 0.046 0.000 0.835 66 S CB 1.019 64.244 63.200 0.041 0.000 1.115 66 S HN 0.054 nan 8.310 nan 0.000 0.459 67 G N 1.802 110.621 108.800 0.032 0.000 2.505 67 G HA2 -0.278 3.680 3.960 -0.004 0.000 0.220 67 G HA3 -0.278 3.680 3.960 -0.004 0.000 0.220 67 G C 1.055 175.973 174.900 0.029 0.000 1.145 67 G CA 1.393 46.509 45.100 0.026 0.000 0.761 67 G HN 0.712 nan 8.290 nan 0.000 0.571 68 N N 0.334 119.051 118.700 0.028 0.000 2.166 68 N HA -0.065 4.673 4.740 -0.004 0.000 0.186 68 N C 2.385 177.934 175.510 0.065 0.000 1.019 68 N CA 1.040 54.111 53.050 0.036 0.000 0.856 68 N CB -0.341 38.166 38.487 0.034 0.000 0.993 68 N HN 0.490 nan 8.380 nan 0.000 0.426 69 Q N -0.083 119.759 119.800 0.071 0.000 2.084 69 Q HA -0.001 4.337 4.340 -0.004 0.000 0.202 69 Q C 2.025 178.083 176.000 0.097 0.000 0.978 69 Q CA 1.400 57.256 55.803 0.087 0.000 0.844 69 Q CB -0.147 28.645 28.738 0.090 0.000 0.898 69 Q HN 0.413 nan 8.270 nan 0.000 0.426 70 A N 1.124 123.998 122.820 0.090 0.000 1.877 70 A HA -0.233 4.084 4.320 -0.004 0.000 0.216 70 A C 2.061 179.720 177.584 0.125 0.000 1.186 70 A CA 1.593 53.690 52.037 0.100 0.000 0.620 70 A CB -0.627 18.425 19.000 0.086 0.000 0.822 70 A HN 0.444 nan 8.150 nan 0.000 0.443 71 M N -0.884 118.787 119.600 0.118 0.000 2.082 71 M HA -0.250 4.228 4.480 -0.004 0.000 0.258 71 M C 2.066 178.506 176.300 0.234 0.000 1.069 71 M CA 2.002 57.407 55.300 0.174 0.000 1.102 71 M CB -0.233 32.401 32.600 0.057 0.000 1.336 71 M HN 0.358 nan 8.290 nan 0.000 0.404 72 Q N -0.097 119.802 119.800 0.165 0.000 2.167 72 Q HA -0.118 4.220 4.340 -0.004 0.000 0.202 72 Q C 1.975 178.057 176.000 0.136 0.000 0.970 72 Q CA 1.719 57.623 55.803 0.169 0.000 0.855 72 Q CB -0.536 28.299 28.738 0.162 0.000 0.911 72 Q HN 0.660 nan 8.270 nan 0.000 0.438 73 M N -0.363 119.307 119.600 0.117 0.000 2.067 73 M HA -0.153 4.325 4.480 -0.004 0.000 0.260 73 M C 2.261 178.596 176.300 0.058 0.000 1.069 73 M CA 1.220 56.571 55.300 0.084 0.000 1.117 73 M CB -0.328 32.325 32.600 0.089 0.000 1.334 73 M HN -0.043 nan 8.290 nan 0.000 0.407 74 V N 0.145 120.104 119.914 0.074 0.000 2.295 74 V HA -0.275 3.842 4.120 -0.004 0.000 0.246 74 V C 2.348 178.360 176.094 -0.137 0.000 1.049 74 V CA 2.184 64.472 62.300 -0.020 0.000 1.024 74 V CB -0.876 30.965 31.823 0.031 0.000 0.648 74 V HN 0.456 nan 8.190 nan 0.000 0.447 75 R N 1.276 121.772 120.500 -0.006 0.000 2.096 75 R HA -0.175 4.162 4.340 -0.004 0.000 0.240 75 R C 2.045 178.336 176.300 -0.015 0.000 1.139 75 R CA 2.069 58.166 56.100 -0.004 0.000 0.952 75 R CB -0.710 29.735 30.300 0.241 0.000 0.854 75 R HN 0.445 nan 8.270 nan 0.000 0.436 76 A N -1.232 121.605 122.820 0.028 0.000 2.168 76 A HA 0.199 4.516 4.320 -0.004 0.000 0.215 76 A C 1.525 179.096 177.584 -0.020 0.000 1.152 76 A CA 0.997 53.047 52.037 0.021 0.000 0.716 76 A CB -0.359 18.665 19.000 0.040 0.000 0.794 76 A HN 0.718 nan 8.150 nan 0.000 0.465 77 G N -2.022 106.745 108.800 -0.055 0.000 2.205 77 G HA2 -0.128 3.829 3.960 -0.004 0.000 0.180 77 G HA3 -0.128 3.829 3.960 -0.004 0.000 0.180 77 G C 0.030 174.891 174.900 -0.066 0.000 1.004 77 G CA -0.081 44.974 45.100 -0.076 0.000 0.670 77 G HN 0.330 nan 8.290 nan 0.000 0.496 78 L N 0.480 121.678 121.223 -0.041 0.000 2.417 78 L HA 0.412 4.749 4.340 -0.004 0.000 0.268 78 L C 1.522 178.383 176.870 -0.016 0.000 1.158 78 L CA -0.384 54.443 54.840 -0.022 0.000 0.819 78 L CB 0.767 42.832 42.059 0.010 0.000 1.112 78 L HN -0.065 nan 8.230 nan 0.000 0.458 79 K N 1.435 121.835 120.400 0.001 0.000 2.353 79 K HA 0.368 4.686 4.320 -0.004 0.000 0.195 79 K C -0.032 176.617 176.600 0.082 0.000 1.031 79 K CA 0.142 56.440 56.287 0.018 0.000 1.079 79 K CB 1.220 33.719 32.500 -0.003 0.000 0.857 79 K HN 0.694 nan 8.250 nan 0.000 0.535 80 A N 0.868 123.763 122.820 0.126 0.000 2.583 80 A HA 0.749 5.066 4.320 -0.004 0.000 0.289 80 A C -1.469 176.239 177.584 0.206 0.000 1.151 80 A CA -0.696 51.464 52.037 0.205 0.000 0.695 80 A CB 1.214 20.441 19.000 0.378 0.000 1.290 80 A HN 0.067 nan 8.150 nan 0.000 0.419 81 I N 0.441 121.147 120.570 0.227 0.000 2.498 81 I HA 0.364 4.532 4.170 -0.004 0.000 0.290 81 I C -1.241 175.034 176.117 0.263 0.000 1.032 81 I CA -0.459 60.964 61.300 0.205 0.000 1.073 81 I CB 1.998 40.079 38.000 0.134 0.000 1.251 81 I HN 0.709 nan 8.210 nan 0.000 0.426 82 Y N 7.230 127.617 120.300 0.145 0.000 2.334 82 Y HA 0.648 5.196 4.550 -0.004 0.000 0.328 82 Y C -1.088 174.851 175.900 0.064 0.000 1.130 82 Y CA -0.913 57.238 58.100 0.086 0.000 1.163 82 Y CB 1.482 39.958 38.460 0.026 0.000 1.207 82 Y HN 0.438 nan 8.280 nan 0.000 0.471 83 L N 6.563 127.277 121.223 -0.848 0.000 2.345 83 L HA 0.477 4.815 4.340 -0.004 0.000 0.274 83 L C -0.834 175.564 176.870 -0.786 0.000 0.999 83 L CA -0.457 54.045 54.840 -0.564 0.000 0.849 83 L CB 0.769 42.669 42.059 -0.265 0.000 1.220 83 L HN 0.610 nan 8.230 nan 0.000 0.422 84 S N 2.931 118.423 115.700 -0.347 0.000 2.513 84 S HA 0.533 5.001 4.470 -0.004 0.000 0.276 84 S C 1.321 176.020 174.600 0.166 0.000 1.254 84 S CA 0.115 58.353 58.200 0.064 0.000 1.053 84 S CB 1.134 64.571 63.200 0.395 0.000 0.958 84 S HN 0.962 nan 8.310 nan 0.000 0.491 85 G N 3.452 112.420 108.800 0.280 0.000 2.421 85 G HA2 -0.136 3.822 3.960 -0.004 0.000 0.217 85 G HA3 -0.136 3.822 3.960 -0.004 0.000 0.217 85 G C 1.021 176.141 174.900 0.367 0.000 1.143 85 G CA 0.191 45.490 45.100 0.332 0.000 0.784 85 G HN 0.871 nan 8.290 nan 0.000 0.541 86 W N 1.177 122.594 121.300 0.195 0.000 2.355 86 W HA -0.096 4.560 4.660 -0.007 0.000 0.309 86 W C 2.877 179.422 176.519 0.043 0.000 1.206 86 W CA 1.671 59.089 57.345 0.121 0.000 1.284 86 W CB 0.081 29.594 29.460 0.088 0.000 1.145 86 W HN 0.223 nan 8.180 nan 0.000 0.502 87 Q N -0.499 119.587 119.800 0.477 0.000 2.084 87 Q HA -0.222 4.115 4.340 -0.004 0.000 0.202 87 Q C 2.102 178.164 176.000 0.103 0.000 0.978 87 Q CA 1.992 57.998 55.803 0.338 0.000 0.844 87 Q CB -0.668 28.265 28.738 0.325 0.000 0.898 87 Q HN 0.217 nan 8.270 nan 0.000 0.426 88 V N 1.024 120.937 119.914 -0.001 0.000 2.287 88 V HA -0.317 3.801 4.120 -0.004 0.000 0.248 88 V C 2.302 178.203 176.094 -0.321 0.000 1.053 88 V CA 1.962 64.124 62.300 -0.230 0.000 1.027 88 V CB -0.962 30.607 31.823 -0.424 0.000 0.646 88 V HN 0.417 nan 8.190 nan 0.000 0.447 89 A N -0.283 122.404 122.820 -0.220 0.000 1.908 89 A HA -0.144 4.174 4.320 -0.004 0.000 0.218 89 A C 2.411 179.942 177.584 -0.088 0.000 1.181 89 A CA 2.216 54.267 52.037 0.023 0.000 0.627 89 A CB -0.775 18.312 19.000 0.144 0.000 0.818 89 A HN 0.590 nan 8.150 nan 0.000 0.445 90 A N -1.233 121.455 122.820 -0.219 0.000 1.858 90 A HA -0.070 4.247 4.320 -0.004 0.000 0.216 90 A C 1.719 179.287 177.584 -0.027 0.000 1.190 90 A CA 2.262 54.183 52.037 -0.193 0.000 0.617 90 A CB -0.251 18.649 19.000 -0.166 0.000 0.827 90 A HN 0.460 nan 8.150 nan 0.000 0.443 91 D N -4.077 116.332 120.400 0.015 0.000 2.530 91 D HA 0.370 5.007 4.640 -0.004 0.000 0.290 91 D C -0.206 176.096 176.300 0.004 0.000 1.398 91 D CA 0.660 54.683 54.000 0.038 0.000 0.848 91 D CB 0.590 41.467 40.800 0.128 0.000 1.279 91 D HN 0.336 nan 8.370 nan 0.000 0.483 92 A N 1.250 124.048 122.820 -0.037 0.000 3.448 92 A HA 0.316 4.633 4.320 -0.004 0.000 0.232 92 A C -0.359 177.151 177.584 -0.122 0.000 1.018 92 A CA -0.780 51.224 52.037 -0.055 0.000 0.996 92 A CB -0.299 18.689 19.000 -0.020 0.000 1.283 92 A HN 0.229 nan 8.150 nan 0.000 0.586 93 N N -1.253 117.375 118.700 -0.120 0.000 2.653 93 N HA 0.322 5.060 4.740 -0.004 0.000 0.294 93 N C 0.402 175.889 175.510 -0.039 0.000 1.305 93 N CA 0.062 53.033 53.050 -0.131 0.000 0.827 93 N CB 1.056 39.448 38.487 -0.158 0.000 1.415 93 N HN 0.014 nan 8.380 nan 0.000 0.546 94 T N -4.384 110.172 114.554 0.003 0.000 3.107 94 T HA 0.256 4.603 4.350 -0.004 0.000 0.249 94 T C 1.299 176.028 174.700 0.048 0.000 1.096 94 T CA 0.144 62.252 62.100 0.014 0.000 1.012 94 T CB -0.144 68.724 68.868 0.000 0.000 0.977 94 T HN 0.630 nan 8.240 nan 0.000 0.527 95 A N 0.980 123.859 122.820 0.098 0.000 2.308 95 A HA 0.566 4.884 4.320 -0.004 0.000 0.217 95 A C 1.334 178.934 177.584 0.027 0.000 1.216 95 A CA 0.077 52.180 52.037 0.111 0.000 0.864 95 A CB -0.385 18.778 19.000 0.272 0.000 0.902 95 A HN 0.381 nan 8.150 nan 0.000 0.499 96 S N -1.449 114.246 115.700 -0.008 0.000 3.614 96 S HA -0.117 4.350 4.470 -0.004 0.000 0.360 96 S C 0.253 174.789 174.600 -0.106 0.000 1.023 96 S CA 0.644 58.816 58.200 -0.048 0.000 1.114 96 S CB -1.846 61.335 63.200 -0.031 0.000 0.907 96 S HN 1.709 nan 8.310 nan 0.000 0.470 97 A N 0.261 122.961 122.820 -0.201 0.000 2.479 97 A HA 0.879 5.196 4.320 -0.004 0.000 0.296 97 A C -0.360 176.939 177.584 -0.475 0.000 1.121 97 A CA -0.717 51.084 52.037 -0.393 0.000 0.743 97 A CB 1.277 19.890 19.000 -0.644 0.000 1.323 97 A HN 0.496 nan 8.150 nan 0.000 0.415 98 M N 1.521 120.860 119.600 -0.435 0.000 2.157 98 M HA 0.622 5.099 4.480 -0.004 0.000 0.354 98 M C -2.022 174.064 176.300 -0.356 0.000 1.170 98 M CA -0.054 55.065 55.300 -0.300 0.000 1.060 98 M CB 0.397 32.913 32.600 -0.141 0.000 1.615 98 M HN 0.635 nan 8.290 nan 0.000 0.460 99 Y N 5.265 125.509 120.300 -0.093 0.000 2.512 99 Y HA 0.627 5.174 4.550 -0.005 0.000 0.348 99 Y C -2.230 173.528 175.900 -0.237 0.000 0.990 99 Y CA -2.587 55.454 58.100 -0.098 0.000 1.033 99 Y CB 1.186 39.646 38.460 0.000 0.000 1.259 99 Y HN 0.557 nan 8.280 nan 0.000 0.461 100 P HA 0.052 nan 4.420 nan 0.000 0.272 100 P C -0.686 176.512 177.300 -0.171 0.000 1.230 100 P CA -0.221 62.772 63.100 -0.179 0.000 0.788 100 P CB 0.955 32.620 31.700 -0.059 0.000 0.949 101 D N 1.244 121.501 120.400 -0.238 0.000 2.468 101 D HA 0.042 4.679 4.640 -0.004 0.000 0.218 101 D C -0.249 176.017 176.300 -0.057 0.000 1.155 101 D CA -0.270 53.677 54.000 -0.089 0.000 0.924 101 D CB 0.192 40.997 40.800 0.009 0.000 1.029 101 D HN 0.329 nan 8.370 nan 0.000 0.515 102 Q N 1.197 120.923 119.800 -0.122 0.000 2.139 102 Q HA 0.146 4.484 4.340 -0.004 0.000 0.301 102 Q C -0.287 175.559 176.000 -0.256 0.000 0.874 102 Q CA -0.591 55.120 55.803 -0.153 0.000 1.116 102 Q CB 0.661 29.329 28.738 -0.117 0.000 1.278 102 Q HN 0.469 nan 8.270 nan 0.000 0.426 103 S N 0.337 115.819 115.700 -0.363 0.000 3.587 103 S HA -0.175 4.293 4.470 -0.004 0.000 0.337 103 S C 0.779 175.090 174.600 -0.482 0.000 1.119 103 S CA 0.347 58.180 58.200 -0.612 0.000 0.976 103 S CB -0.960 61.819 63.200 -0.702 0.000 0.922 103 S HN 0.579 nan 8.310 nan 0.000 0.503 104 L N -0.261 120.679 121.223 -0.471 0.000 2.162 104 L HA 0.098 4.435 4.340 -0.004 0.000 0.205 104 L C 1.400 177.987 176.870 -0.471 0.000 1.086 104 L CA 0.897 55.422 54.840 -0.524 0.000 0.778 104 L CB -0.274 41.293 42.059 -0.820 0.000 0.928 104 L HN 0.722 nan 8.230 nan 0.000 0.446 105 Y N -0.025 120.159 120.300 -0.194 0.000 2.426 105 Y HA 0.346 4.893 4.550 -0.005 0.000 0.344 105 Y C -2.328 173.634 175.900 0.103 0.000 1.256 105 Y CA -3.351 54.790 58.100 0.069 0.000 1.451 105 Y CB -1.342 37.248 38.460 0.218 0.000 1.342 105 Y HN -0.148 nan 8.280 nan 0.000 0.600 106 P HA 0.119 nan 4.420 nan 0.000 0.271 106 P C 0.180 177.358 177.300 -0.203 0.000 1.218 106 P CA 0.274 63.380 63.100 0.010 0.000 0.780 106 P CB 1.235 32.947 31.700 0.019 0.000 0.901 107 A N 2.932 125.378 122.820 -0.623 0.000 1.997 107 A HA -0.320 3.998 4.320 -0.004 0.000 0.221 107 A C 2.111 179.318 177.584 -0.627 0.000 1.172 107 A CA 2.147 53.443 52.037 -1.235 0.000 0.645 107 A CB -1.603 16.877 19.000 -0.867 0.000 0.813 107 A HN 0.561 nan 8.150 nan 0.000 0.454 108 N N 0.065 118.564 118.700 -0.334 0.000 2.139 108 N HA -0.279 4.458 4.740 -0.004 0.000 0.199 108 N C 1.676 177.074 175.510 -0.187 0.000 1.003 108 N CA 2.211 55.135 53.050 -0.211 0.000 0.892 108 N CB -0.456 37.962 38.487 -0.116 0.000 1.039 108 N HN 0.530 nan 8.380 nan 0.000 0.461 109 A N -0.749 122.009 122.820 -0.102 0.000 1.897 109 A HA 0.141 4.459 4.320 -0.004 0.000 0.215 109 A C 2.362 179.875 177.584 -0.118 0.000 1.181 109 A CA 1.689 53.673 52.037 -0.088 0.000 0.620 109 A CB -1.107 17.831 19.000 -0.104 0.000 0.821 109 A HN 0.408 nan 8.150 nan 0.000 0.443 110 G N 0.371 109.125 108.800 -0.077 0.000 2.453 110 G HA2 -0.147 3.811 3.960 -0.004 0.000 0.215 110 G HA3 -0.147 3.811 3.960 -0.004 0.000 0.215 110 G C -0.265 174.574 174.900 -0.102 0.000 1.201 110 G CA 1.289 46.391 45.100 0.003 0.000 0.784 110 G HN 0.466 nan 8.290 nan 0.000 0.545 111 P HA -0.090 nan 4.420 nan 0.000 0.216 111 P C 1.524 178.730 177.300 -0.157 0.000 1.150 111 P CA 1.476 64.286 63.100 -0.485 0.000 0.843 111 P CB 0.093 31.428 31.700 -0.609 0.000 0.787 112 E N -0.670 119.446 120.200 -0.139 0.000 2.051 112 E HA -0.142 4.206 4.350 -0.004 0.000 0.192 112 E C 1.931 178.512 176.600 -0.032 0.000 0.991 112 E CA 0.861 57.217 56.400 -0.074 0.000 0.799 112 E CB -1.115 28.539 29.700 -0.076 0.000 0.748 112 E HN 0.097 nan 8.360 nan 0.000 0.449 113 L N -0.311 120.897 121.223 -0.025 0.000 2.046 113 L HA -0.212 4.126 4.340 -0.004 0.000 0.208 113 L C 2.208 179.099 176.870 0.036 0.000 1.077 113 L CA 1.485 56.327 54.840 0.003 0.000 0.747 113 L CB -0.500 41.559 42.059 0.000 0.000 0.896 113 L HN 0.244 nan 8.230 nan 0.000 0.432 114 A N -0.368 122.496 122.820 0.073 0.000 1.908 114 A HA -0.279 4.038 4.320 -0.004 0.000 0.218 114 A C 2.376 180.007 177.584 0.077 0.000 1.181 114 A CA 1.964 54.063 52.037 0.103 0.000 0.627 114 A CB -0.531 18.596 19.000 0.212 0.000 0.818 114 A HN 0.345 nan 8.150 nan 0.000 0.445 115 K N -0.531 119.900 120.400 0.051 0.000 2.057 115 K HA -0.143 4.175 4.320 -0.004 0.000 0.207 115 K C 2.342 178.968 176.600 0.044 0.000 1.049 115 K CA 1.349 57.663 56.287 0.045 0.000 0.931 115 K CB -0.224 32.288 32.500 0.020 0.000 0.714 115 K HN 0.452 nan 8.250 nan 0.000 0.440 116 R N 0.400 120.917 120.500 0.028 0.000 2.096 116 R HA -0.139 4.198 4.340 -0.004 0.000 0.240 116 R C 2.436 178.754 176.300 0.030 0.000 1.139 116 R CA 1.812 57.926 56.100 0.023 0.000 0.952 116 R CB -0.427 29.881 30.300 0.013 0.000 0.854 116 R HN 0.241 nan 8.270 nan 0.000 0.436 117 I N 1.038 121.633 120.570 0.041 0.000 2.127 117 I HA -0.323 3.845 4.170 -0.004 0.000 0.241 117 I C 1.997 178.148 176.117 0.056 0.000 1.075 117 I CA 1.211 62.540 61.300 0.047 0.000 1.334 117 I CB -0.438 37.597 38.000 0.059 0.000 1.040 117 I HN 0.197 nan 8.210 nan 0.000 0.405 118 N N 0.820 119.575 118.700 0.091 0.000 2.149 118 N HA -0.164 4.573 4.740 -0.004 0.000 0.188 118 N C 1.938 177.521 175.510 0.122 0.000 1.019 118 N CA 1.274 54.414 53.050 0.149 0.000 0.857 118 N CB -0.279 38.323 38.487 0.192 0.000 0.997 118 N HN 0.342 nan 8.380 nan 0.000 0.426 119 R N -0.072 120.472 120.500 0.075 0.000 2.092 119 R HA -0.004 4.334 4.340 -0.004 0.000 0.231 119 R C 1.984 178.273 176.300 -0.018 0.000 1.119 119 R CA 1.358 57.485 56.100 0.044 0.000 0.970 119 R CB -0.292 30.031 30.300 0.038 0.000 0.864 119 R HN 0.222 nan 8.270 nan 0.000 0.440 120 T N 1.618 116.152 114.554 -0.033 0.000 2.708 120 T HA -0.098 4.250 4.350 -0.004 0.000 0.266 120 T C 1.858 176.449 174.700 -0.183 0.000 1.037 120 T CA 1.094 63.142 62.100 -0.086 0.000 1.146 120 T CB -0.149 68.689 68.868 -0.051 0.000 0.865 120 T HN 0.137 nan 8.240 nan 0.000 0.435 121 L N 0.735 121.856 121.223 -0.171 0.000 2.083 121 L HA -0.141 4.197 4.340 -0.004 0.000 0.209 121 L C 2.879 179.420 176.870 -0.548 0.000 1.083 121 L CA 1.323 55.966 54.840 -0.328 0.000 0.752 121 L CB -0.718 41.177 42.059 -0.273 0.000 0.899 121 L HN 0.303 nan 8.230 nan 0.000 0.433 122 Q N -0.266 119.340 119.800 -0.324 0.000 2.061 122 Q HA -0.259 4.078 4.340 -0.004 0.000 0.204 122 Q C 2.330 178.163 176.000 -0.277 0.000 0.984 122 Q CA 1.618 57.333 55.803 -0.147 0.000 0.846 122 Q CB -0.195 28.610 28.738 0.113 0.000 0.902 122 Q HN 0.248 nan 8.270 nan 0.000 0.421 123 R N 0.905 121.229 120.500 -0.294 0.000 2.073 123 R HA -0.120 4.217 4.340 -0.004 0.000 0.234 123 R C 2.082 178.075 176.300 -0.512 0.000 1.134 123 R CA 1.646 57.523 56.100 -0.371 0.000 0.952 123 R CB -0.789 29.371 30.300 -0.233 0.000 0.850 123 R HN 0.278 nan 8.270 nan 0.000 0.433 124 A N 0.123 122.556 122.820 -0.645 0.000 1.948 124 A HA -0.253 4.065 4.320 -0.004 0.000 0.220 124 A C 1.969 178.847 177.584 -1.175 0.000 1.177 124 A CA 2.189 53.589 52.037 -1.062 0.000 0.636 124 A CB -0.916 17.089 19.000 -1.658 0.000 0.815 124 A HN 0.581 nan 8.150 nan 0.000 0.449 125 D N -1.236 118.617 120.400 -0.912 0.000 2.123 125 D HA -0.140 4.498 4.640 -0.004 0.000 0.200 125 D C 2.145 178.301 176.300 -0.241 0.000 0.976 125 D CA 1.472 55.222 54.000 -0.417 0.000 0.831 125 D CB -0.164 40.548 40.800 -0.146 0.000 0.974 125 D HN 0.581 nan 8.370 nan 0.000 0.469 126 Q N -0.230 119.365 119.800 -0.341 0.000 2.084 126 Q HA -0.127 4.211 4.340 -0.004 0.000 0.202 126 Q C 2.404 178.198 176.000 -0.343 0.000 0.978 126 Q CA 1.169 56.730 55.803 -0.403 0.000 0.844 126 Q CB -0.074 28.169 28.738 -0.824 0.000 0.898 126 Q HN 0.439 nan 8.270 nan 0.000 0.426 127 I N 0.791 121.130 120.570 -0.385 0.000 2.127 127 I HA -0.314 3.853 4.170 -0.004 0.000 0.241 127 I C 2.156 178.240 176.117 -0.055 0.000 1.075 127 I CA 1.471 62.668 61.300 -0.172 0.000 1.334 127 I CB -0.240 37.636 38.000 -0.206 0.000 1.040 127 I HN 0.238 nan 8.210 nan 0.000 0.405 128 E N -0.088 120.070 120.200 -0.070 0.000 2.152 128 E HA -0.145 4.202 4.350 -0.004 0.000 0.192 128 E C 2.153 178.789 176.600 0.061 0.000 0.983 128 E CA 1.571 57.995 56.400 0.041 0.000 0.818 128 E CB -0.063 29.730 29.700 0.155 0.000 0.758 128 E HN 0.485 nan 8.360 nan 0.000 0.467 129 T N 0.874 115.456 114.554 0.047 0.000 2.821 129 T HA -0.108 4.240 4.350 -0.004 0.000 0.267 129 T C 1.958 176.697 174.700 0.064 0.000 1.046 129 T CA 1.123 63.261 62.100 0.063 0.000 1.139 129 T CB -0.086 68.818 68.868 0.061 0.000 0.871 129 T HN 0.203 nan 8.240 nan 0.000 0.454 130 A N 1.453 124.321 122.820 0.080 0.000 1.968 130 A HA -0.032 4.286 4.320 -0.004 0.000 0.217 130 A C 2.086 179.704 177.584 0.056 0.000 1.169 130 A CA 1.081 53.172 52.037 0.090 0.000 0.638 130 A CB -0.366 18.738 19.000 0.175 0.000 0.812 130 A HN 0.520 nan 8.150 nan 0.000 0.446 131 E N -0.975 119.257 120.200 0.054 0.000 2.418 131 E HA 0.132 4.479 4.350 -0.004 0.000 0.197 131 E C 1.139 177.763 176.600 0.039 0.000 1.026 131 E CA 0.202 56.627 56.400 0.042 0.000 0.862 131 E CB -0.243 29.482 29.700 0.043 0.000 0.799 131 E HN 0.688 nan 8.360 nan 0.000 0.518 132 G N 2.182 111.008 108.800 0.044 0.000 2.341 132 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.292 132 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.292 132 G C 0.427 175.350 174.900 0.038 0.000 1.021 132 G CA 0.868 45.992 45.100 0.040 0.000 0.905 132 G HN 0.260 nan 8.290 nan 0.000 0.508 133 K N -0.162 120.264 120.400 0.045 0.000 2.537 133 K HA 0.475 4.793 4.320 -0.004 0.000 0.206 133 K C 1.213 177.841 176.600 0.046 0.000 1.041 133 K CA 0.068 56.379 56.287 0.041 0.000 1.090 133 K CB 0.749 33.273 32.500 0.040 0.000 0.833 133 K HN 1.397 nan 8.250 nan 0.000 0.493 134 G N 1.396 110.228 108.800 0.053 0.000 2.781 134 G HA2 -0.250 3.708 3.960 -0.004 0.000 0.683 134 G HA3 -0.250 3.708 3.960 -0.004 0.000 0.683 134 G C -0.706 174.241 174.900 0.079 0.000 1.390 134 G CA -0.999 44.135 45.100 0.057 0.000 0.850 134 G HN 0.108 nan 8.290 nan 0.000 0.557 135 L N 0.408 121.677 121.223 0.078 0.000 2.357 135 L HA 0.512 4.850 4.340 -0.004 0.000 0.273 135 L C 1.860 178.749 176.870 0.032 0.000 1.080 135 L CA -0.008 54.894 54.840 0.103 0.000 0.803 135 L CB 1.745 43.852 42.059 0.080 0.000 1.174 135 L HN 0.964 nan 8.230 nan 0.000 0.443 136 S N 0.795 116.523 115.700 0.045 0.000 2.631 136 S HA 0.200 4.668 4.470 -0.004 0.000 0.217 136 S C 0.135 174.628 174.600 -0.179 0.000 0.958 136 S CA -0.244 57.941 58.200 -0.024 0.000 0.920 136 S CB -0.544 62.689 63.200 0.056 0.000 0.776 136 S HN 0.443 nan 8.310 nan 0.000 0.517 137 V N -3.298 116.430 119.914 -0.310 0.000 3.159 137 V HA 0.527 4.645 4.120 -0.004 0.000 0.308 137 V C 0.108 176.033 176.094 -0.282 0.000 1.190 137 V CA -0.940 61.111 62.300 -0.417 0.000 1.037 137 V CB 1.167 32.475 31.823 -0.859 0.000 1.060 137 V HN -0.020 nan 8.190 nan 0.000 0.437 138 D N 0.702 120.974 120.400 -0.214 0.000 2.104 138 D HA 0.016 4.653 4.640 -0.004 0.000 0.194 138 D C 0.849 177.087 176.300 -0.103 0.000 0.994 138 D CA 2.548 56.476 54.000 -0.120 0.000 0.830 138 D CB 0.259 41.009 40.800 -0.082 0.000 0.959 138 D HN 0.849 nan 8.370 nan 0.000 0.452 139 T N -2.176 112.284 114.554 -0.157 0.000 3.047 139 T HA 0.197 4.545 4.350 -0.004 0.000 0.340 139 T C -0.735 173.866 174.700 -0.164 0.000 1.421 139 T CA -0.684 61.380 62.100 -0.061 0.000 1.090 139 T CB 0.185 69.108 68.868 0.091 0.000 1.292 139 T HN -0.006 nan 8.240 nan 0.000 0.480 140 W N 2.338 123.604 121.300 -0.056 0.000 2.467 140 W HA 0.241 4.899 4.660 -0.005 0.000 0.275 140 W C 0.623 176.967 176.519 -0.291 0.000 1.239 140 W CA -0.238 56.964 57.345 -0.239 0.000 1.266 140 W CB 0.075 29.285 29.460 -0.417 0.000 1.112 140 W HN 0.583 nan 8.180 nan 0.000 0.576 141 F N 1.342 121.416 119.950 0.206 0.000 2.666 141 F HA 0.350 4.875 4.527 -0.004 0.000 0.362 141 F C 1.061 176.918 175.800 0.095 0.000 1.190 141 F CA -0.960 57.124 58.000 0.139 0.000 1.328 141 F CB -1.226 37.840 39.000 0.110 0.000 1.682 141 F HN -0.280 nan 8.300 nan 0.000 0.623 142 A N 2.833 125.759 122.820 0.178 0.000 2.540 142 A HA 0.221 4.539 4.320 -0.004 0.000 0.239 142 A C -1.970 175.705 177.584 0.153 0.000 1.061 142 A CA -1.117 51.001 52.037 0.134 0.000 0.758 142 A CB -0.464 18.594 19.000 0.097 0.000 0.991 142 A HN 0.235 nan 8.150 nan 0.000 0.502 143 P HA 0.184 nan 4.420 nan 0.000 0.268 143 P C -0.714 176.639 177.300 0.088 0.000 1.204 143 P CA 0.464 63.626 63.100 0.103 0.000 0.768 143 P CB 0.395 32.144 31.700 0.081 0.000 0.842 144 I N 2.922 123.523 120.570 0.051 0.000 2.336 144 I HA 0.239 4.406 4.170 -0.004 0.000 0.292 144 I C 0.205 176.274 176.117 -0.081 0.000 0.991 144 I CA -0.998 60.310 61.300 0.014 0.000 1.227 144 I CB 1.592 39.599 38.000 0.013 0.000 1.366 144 I HN 0.004 nan 8.210 nan 0.000 0.466 145 V N 5.944 125.798 119.914 -0.101 0.000 2.370 145 V HA 0.720 4.837 4.120 -0.004 0.000 0.283 145 V C 0.246 176.183 176.094 -0.261 0.000 1.023 145 V CA -0.361 61.811 62.300 -0.213 0.000 0.857 145 V CB 1.315 32.896 31.823 -0.404 0.000 0.985 145 V HN 0.861 nan 8.190 nan 0.000 0.443 146 A N 3.233 125.804 122.820 -0.415 0.000 2.401 146 A HA 0.685 5.003 4.320 -0.004 0.000 0.310 146 A C -0.838 176.311 177.584 -0.724 0.000 1.075 146 A CA -0.616 51.045 52.037 -0.626 0.000 0.746 146 A CB 1.473 19.938 19.000 -0.893 0.000 1.277 146 A HN 0.701 nan 8.150 nan 0.000 0.425 147 D N 1.878 121.915 120.400 -0.606 0.000 2.325 147 D HA 0.456 5.094 4.640 -0.004 0.000 0.251 147 D C 0.778 176.885 176.300 -0.322 0.000 1.196 147 D CA 0.603 54.172 54.000 -0.719 0.000 0.866 147 D CB 1.376 42.111 40.800 -0.109 0.000 1.101 147 D HN 0.506 nan 8.370 nan 0.000 0.476 148 A N 3.919 126.444 122.820 -0.492 0.000 2.345 148 A HA 0.203 4.520 4.320 -0.004 0.000 0.225 148 A C 1.012 178.556 177.584 -0.067 0.000 1.243 148 A CA 0.292 52.217 52.037 -0.187 0.000 0.875 148 A CB -0.320 18.235 19.000 -0.740 0.000 0.929 148 A HN 0.789 nan 8.150 nan 0.000 0.502 149 E N -1.812 118.320 120.200 -0.113 0.000 3.333 149 E HA -0.333 4.015 4.350 -0.004 0.000 0.342 149 E C 1.010 177.569 176.600 -0.069 0.000 1.501 149 E CA 1.280 57.613 56.400 -0.112 0.000 1.770 149 E CB -1.265 28.242 29.700 -0.321 0.000 1.817 149 E HN 0.773 nan 8.360 nan 0.000 0.485 150 A N 0.475 123.208 122.820 -0.144 0.000 2.337 150 A HA 0.472 4.789 4.320 -0.004 0.000 0.227 150 A C 1.411 179.059 177.584 0.107 0.000 1.259 150 A CA 1.364 53.392 52.037 -0.015 0.000 0.870 150 A CB -0.356 18.583 19.000 -0.103 0.000 0.927 150 A HN 1.289 nan 8.150 nan 0.000 0.497 151 G N -2.025 106.876 108.800 0.170 0.000 2.179 151 G HA2 -0.295 3.663 3.960 -0.004 0.000 0.260 151 G HA3 -0.295 3.663 3.960 -0.004 0.000 0.260 151 G C 0.473 175.592 174.900 0.365 0.000 0.977 151 G CA 0.039 45.358 45.100 0.365 0.000 0.641 151 G HN 1.001 nan 8.290 nan 0.000 0.533 152 F N -1.802 118.168 119.950 0.032 0.000 3.034 152 F HA -0.076 4.450 4.527 -0.002 0.000 0.286 152 F C 1.790 177.589 175.800 -0.002 0.000 0.804 152 F CA 2.282 60.270 58.000 -0.020 0.000 1.161 152 F CB -1.332 37.644 39.000 -0.040 0.000 1.317 152 F HN 1.625 nan 8.300 nan 0.000 0.453 153 G N -1.344 107.528 108.800 0.120 0.000 2.341 153 G HA2 0.448 4.406 3.960 -0.004 0.000 0.059 153 G HA3 0.448 4.406 3.960 -0.004 0.000 0.059 153 G C 0.206 175.149 174.900 0.071 0.000 0.897 153 G CA 0.084 45.236 45.100 0.085 0.000 1.142 153 G HN 0.750 nan 8.290 nan 0.000 0.433 154 G N -0.124 108.719 108.800 0.072 0.000 2.971 154 G HA2 0.617 4.574 3.960 -0.004 0.000 0.235 154 G HA3 0.617 4.574 3.960 -0.004 0.000 0.235 154 G C -1.434 173.500 174.900 0.057 0.000 1.351 154 G CA -0.100 45.031 45.100 0.052 0.000 1.039 154 G HN 0.369 nan 8.290 nan 0.000 0.563 155 P HA -0.083 nan 4.420 nan 0.000 0.216 155 P C 2.059 179.393 177.300 0.057 0.000 1.153 155 P CA 1.028 64.131 63.100 0.005 0.000 0.858 155 P CB 0.087 31.763 31.700 -0.040 0.000 0.789 156 L N -0.653 120.599 121.223 0.047 0.000 2.093 156 L HA -0.152 4.185 4.340 -0.004 0.000 0.208 156 L C 2.061 179.042 176.870 0.184 0.000 1.085 156 L CA 1.478 56.374 54.840 0.093 0.000 0.755 156 L CB -1.034 41.040 42.059 0.025 0.000 0.904 156 L HN 0.028 nan 8.230 nan 0.000 0.435 157 D N 0.603 121.088 120.400 0.142 0.000 2.117 157 D HA -0.174 4.463 4.640 -0.004 0.000 0.197 157 D C 2.209 178.635 176.300 0.210 0.000 0.987 157 D CA 1.598 55.694 54.000 0.159 0.000 0.829 157 D CB 0.139 41.037 40.800 0.163 0.000 0.961 157 D HN 0.349 nan 8.370 nan 0.000 0.460 158 A N 1.000 123.956 122.820 0.226 0.000 1.898 158 A HA -0.166 4.151 4.320 -0.004 0.000 0.216 158 A C 2.034 179.755 177.584 0.229 0.000 1.181 158 A CA 0.843 53.053 52.037 0.289 0.000 0.620 158 A CB -0.973 18.099 19.000 0.120 0.000 0.819 158 A HN 0.217 nan 8.150 nan 0.000 0.442 159 F N 1.010 120.972 119.950 0.020 0.000 2.091 159 F HA -0.209 4.316 4.527 -0.004 0.000 0.299 159 F C 2.286 178.102 175.800 0.026 0.000 1.103 159 F CA 2.302 60.299 58.000 -0.006 0.000 1.228 159 F CB -0.050 38.929 39.000 -0.035 0.000 0.984 159 F HN 0.225 nan 8.300 nan 0.000 0.477 160 E N 0.353 120.596 120.200 0.071 0.000 2.072 160 E HA -0.195 4.153 4.350 -0.004 0.000 0.191 160 E C 2.466 179.014 176.600 -0.086 0.000 0.985 160 E CA 1.415 57.782 56.400 -0.055 0.000 0.801 160 E CB -0.734 28.994 29.700 0.047 0.000 0.750 160 E HN 0.589 nan 8.360 nan 0.000 0.452 161 I N 0.450 121.028 120.570 0.014 0.000 2.394 161 I HA -0.272 3.896 4.170 -0.004 0.000 0.251 161 I C 2.348 178.506 176.117 0.068 0.000 1.136 161 I CA 0.703 61.997 61.300 -0.009 0.000 1.425 161 I CB 0.073 38.119 38.000 0.077 0.000 1.079 161 I HN 0.068 nan 8.210 nan 0.000 0.425 162 M N 1.114 120.808 119.600 0.157 0.000 2.086 162 M HA -0.246 4.232 4.480 -0.004 0.000 0.261 162 M C 2.054 178.331 176.300 -0.038 0.000 1.067 162 M CA 1.942 57.336 55.300 0.157 0.000 1.116 162 M CB -0.441 32.242 32.600 0.138 0.000 1.348 162 M HN -0.008 nan 8.290 nan 0.000 0.407 163 K N -0.456 119.817 120.400 -0.212 0.000 2.147 163 K HA -0.057 4.261 4.320 -0.004 0.000 0.205 163 K C 1.962 178.424 176.600 -0.229 0.000 1.049 163 K CA 1.291 57.403 56.287 -0.291 0.000 0.936 163 K CB -0.393 31.868 32.500 -0.399 0.000 0.722 163 K HN 0.474 nan 8.250 nan 0.000 0.446 164 A N 0.514 123.219 122.820 -0.192 0.000 1.929 164 A HA -0.132 4.185 4.320 -0.004 0.000 0.216 164 A C 1.771 179.242 177.584 -0.188 0.000 1.176 164 A CA 1.027 52.937 52.037 -0.211 0.000 0.628 164 A CB -0.553 18.287 19.000 -0.267 0.000 0.816 164 A HN 0.213 nan 8.150 nan 0.000 0.444 165 Y N 0.063 120.293 120.300 -0.117 0.000 2.293 165 Y HA -0.070 4.477 4.550 -0.004 0.000 0.291 165 Y C 2.117 177.949 175.900 -0.112 0.000 1.137 165 Y CA 0.801 58.840 58.100 -0.100 0.000 1.202 165 Y CB -0.294 38.112 38.460 -0.089 0.000 0.990 165 Y HN 0.247 nan 8.280 nan 0.000 0.537 166 I N -0.549 120.011 120.570 -0.016 0.000 2.233 166 I HA -0.246 3.922 4.170 -0.004 0.000 0.243 166 I C 2.175 178.170 176.117 -0.203 0.000 1.093 166 I CA 1.282 62.498 61.300 -0.140 0.000 1.380 166 I CB -0.356 37.480 38.000 -0.273 0.000 1.067 166 I HN 0.190 nan 8.210 nan 0.000 0.413 167 E N 1.043 121.077 120.200 -0.277 0.000 2.085 167 E HA -0.247 4.101 4.350 -0.004 0.000 0.194 167 E C 2.244 178.843 176.600 -0.002 0.000 0.994 167 E CA 1.436 57.753 56.400 -0.139 0.000 0.801 167 E CB -0.178 29.460 29.700 -0.104 0.000 0.743 167 E HN 0.506 nan 8.360 nan 0.000 0.453 168 A N 0.188 123.002 122.820 -0.010 0.000 2.067 168 A HA 0.051 4.369 4.320 -0.004 0.000 0.219 168 A C 1.794 179.422 177.584 0.073 0.000 1.158 168 A CA 1.271 53.330 52.037 0.035 0.000 0.661 168 A CB -0.325 18.695 19.000 0.033 0.000 0.801 168 A HN 0.385 nan 8.150 nan 0.000 0.452 169 G N -2.282 106.558 108.800 0.067 0.000 2.130 169 G HA2 0.180 4.138 3.960 -0.004 0.000 0.216 169 G HA3 0.180 4.138 3.960 -0.004 0.000 0.216 169 G C 0.317 175.262 174.900 0.075 0.000 0.999 169 G CA 0.238 45.382 45.100 0.074 0.000 0.686 169 G HN 1.509 nan 8.290 nan 0.000 0.515 170 A N -0.390 122.473 122.820 0.073 0.000 2.425 170 A HA 0.819 5.136 4.320 -0.004 0.000 0.242 170 A C 1.542 179.120 177.584 -0.010 0.000 1.077 170 A CA 0.959 53.005 52.037 0.014 0.000 0.781 170 A CB 0.680 19.644 19.000 -0.060 0.000 1.020 170 A HN 1.757 nan 8.150 nan 0.000 0.494 171 A N 1.252 124.050 122.820 -0.036 0.000 2.014 171 A HA 0.546 4.864 4.320 -0.004 0.000 0.210 171 A C 1.082 178.637 177.584 -0.049 0.000 1.188 171 A CA 1.125 53.150 52.037 -0.020 0.000 0.731 171 A CB -0.165 18.833 19.000 -0.004 0.000 0.858 171 A HN 1.834 nan 8.150 nan 0.000 0.464 172 G N -1.544 107.188 108.800 -0.113 0.000 2.696 172 G HA2 0.524 4.482 3.960 -0.004 0.000 0.295 172 G HA3 0.524 4.482 3.960 -0.004 0.000 0.295 172 G C -1.809 172.976 174.900 -0.193 0.000 1.398 172 G CA -0.312 44.719 45.100 -0.115 0.000 0.920 172 G HN 0.402 nan 8.290 nan 0.000 0.492 173 V N 1.687 121.532 119.914 -0.115 0.000 2.668 173 V HA 0.448 4.565 4.120 -0.004 0.000 0.304 173 V C -0.633 175.429 176.094 -0.053 0.000 1.071 173 V CA -0.966 61.185 62.300 -0.247 0.000 0.894 173 V CB 1.577 33.265 31.823 -0.226 0.000 1.008 173 V HN 1.146 nan 8.190 nan 0.000 0.425 174 H N 2.633 121.617 119.070 -0.143 0.000 2.479 174 H HA 0.835 5.389 4.556 -0.004 0.000 0.335 174 H C -1.638 173.583 175.328 -0.179 0.000 1.142 174 H CA -1.060 55.027 56.048 0.065 0.000 1.234 174 H CB 1.322 31.287 29.762 0.338 0.000 1.503 174 H HN 0.379 nan 8.280 nan 0.000 0.510 175 F N 0.625 120.763 119.950 0.312 0.000 2.569 175 F HA 0.274 4.799 4.527 -0.004 0.000 0.312 175 F C -0.292 175.679 175.800 0.285 0.000 1.109 175 F CA -0.925 57.219 58.000 0.241 0.000 0.919 175 F CB 2.250 41.351 39.000 0.169 0.000 1.211 175 F HN 0.796 nan 8.300 nan 0.000 0.446 176 E N 0.714 121.080 120.200 0.277 0.000 2.244 176 E HA 0.323 4.671 4.350 -0.004 0.000 0.266 176 E C -1.017 175.342 176.600 -0.401 0.000 0.914 176 E CA -0.806 55.535 56.400 -0.098 0.000 0.794 176 E CB 1.962 31.585 29.700 -0.128 0.000 1.210 176 E HN 0.609 nan 8.360 nan 0.000 0.414 177 D N 1.392 121.350 120.400 -0.737 0.000 2.352 177 D HA -0.046 4.591 4.640 -0.004 0.000 0.236 177 D C 0.118 176.251 176.300 -0.279 0.000 1.148 177 D CA -0.062 53.527 54.000 -0.685 0.000 0.844 177 D CB -0.154 40.288 40.800 -0.596 0.000 0.933 177 D HN 0.528 nan 8.370 nan 0.000 0.507 178 Q N -0.645 119.022 119.800 -0.222 0.000 2.204 178 Q HA 0.440 4.777 4.340 -0.004 0.000 0.254 178 Q C -0.753 175.161 176.000 -0.143 0.000 0.981 178 Q CA -1.253 54.447 55.803 -0.171 0.000 0.897 178 Q CB 1.692 30.332 28.738 -0.164 0.000 1.273 178 Q HN 0.112 nan 8.270 nan 0.000 0.464 179 L N 2.289 123.420 121.223 -0.153 0.000 2.407 179 L HA 0.412 4.749 4.340 -0.004 0.000 0.261 179 L C 0.708 177.497 176.870 -0.136 0.000 1.108 179 L CA 0.127 54.886 54.840 -0.135 0.000 0.995 179 L CB 0.246 42.217 42.059 -0.147 0.000 1.349 179 L HN 0.956 nan 8.230 nan 0.000 0.423 180 A N 2.253 124.985 122.820 -0.146 0.000 1.917 180 A HA -0.164 4.154 4.320 -0.004 0.000 0.219 180 A C 1.700 179.207 177.584 -0.128 0.000 1.182 180 A CA 1.489 53.437 52.037 -0.149 0.000 0.633 180 A CB -0.651 18.227 19.000 -0.205 0.000 0.819 180 A HN 0.736 nan 8.150 nan 0.000 0.448 190 G N 0.405 109.209 108.800 0.008 0.000 2.445 190 G HA2 -0.020 3.937 3.960 -0.004 0.000 0.212 190 G HA3 -0.020 3.937 3.960 -0.004 0.000 0.212 190 G C -0.414 174.468 174.900 -0.030 0.000 1.217 190 G CA 0.011 45.104 45.100 -0.011 0.000 1.002 190 G HN 0.691 nan 8.290 nan 0.000 0.574 191 K N -0.450 119.918 120.400 -0.054 0.000 2.258 191 K HA 0.522 4.840 4.320 -0.004 0.000 0.264 191 K C -0.283 176.244 176.600 -0.123 0.000 1.007 191 K CA -0.208 56.027 56.287 -0.087 0.000 0.941 191 K CB 1.500 33.941 32.500 -0.097 0.000 0.966 191 K HN 0.450 nan 8.250 nan 0.000 0.480 192 V N 3.756 123.564 119.914 -0.177 0.000 2.487 192 V HA 0.290 4.407 4.120 -0.004 0.000 0.298 192 V C -0.155 175.796 176.094 -0.239 0.000 1.028 192 V CA -0.883 61.250 62.300 -0.279 0.000 0.860 192 V CB 1.254 32.784 31.823 -0.489 0.000 0.991 192 V HN 0.566 nan 8.190 nan 0.000 0.427 193 L N 5.254 126.355 121.223 -0.204 0.000 2.421 193 L HA 0.616 4.954 4.340 -0.004 0.000 0.263 193 L C 0.124 176.911 176.870 -0.138 0.000 1.122 193 L CA -0.498 54.250 54.840 -0.153 0.000 0.804 193 L CB 1.328 43.321 42.059 -0.110 0.000 1.150 193 L HN 0.633 nan 8.230 nan 0.000 0.457 194 I N -1.269 119.247 120.570 -0.090 0.000 2.676 194 I HA 0.552 4.720 4.170 -0.004 0.000 0.309 194 I C -2.441 173.683 176.117 0.012 0.000 0.990 194 I CA -2.649 58.628 61.300 -0.038 0.000 1.168 194 I CB 1.069 39.061 38.000 -0.013 0.000 1.343 194 I HN 0.264 nan 8.210 nan 0.000 0.482 195 P HA 0.059 nan 4.420 nan 0.000 0.267 195 P C 0.561 177.928 177.300 0.112 0.000 1.200 195 P CA 0.075 63.209 63.100 0.056 0.000 0.772 195 P CB 0.515 32.243 31.700 0.046 0.000 0.855 196 T N 1.798 116.430 114.554 0.131 0.000 2.685 196 T HA -0.270 4.077 4.350 -0.004 0.000 0.268 196 T C 1.717 176.550 174.700 0.222 0.000 1.034 196 T CA 2.228 64.459 62.100 0.219 0.000 1.149 196 T CB -0.646 68.295 68.868 0.121 0.000 0.860 196 T HN 0.498 nan 8.240 nan 0.000 0.449 197 A N 0.996 123.886 122.820 0.116 0.000 1.969 197 A HA 0.228 4.546 4.320 -0.004 0.000 0.218 197 A C 2.612 180.219 177.584 0.039 0.000 1.169 197 A CA 1.702 53.775 52.037 0.060 0.000 0.635 197 A CB -0.905 18.115 19.000 0.033 0.000 0.810 197 A HN 0.523 nan 8.150 nan 0.000 0.445 198 A N -1.155 121.704 122.820 0.064 0.000 1.930 198 A HA -0.140 4.178 4.320 -0.004 0.000 0.217 198 A C 2.049 179.668 177.584 0.059 0.000 1.175 198 A CA 1.988 54.053 52.037 0.047 0.000 0.627 198 A CB -0.758 18.274 19.000 0.053 0.000 0.815 198 A HN 0.674 nan 8.150 nan 0.000 0.443 199 H N -0.238 118.822 119.070 -0.016 0.000 2.395 199 H HA 0.074 4.629 4.556 -0.002 0.000 0.299 199 H C 1.699 176.929 175.328 -0.162 0.000 1.070 199 H CA 1.641 57.627 56.048 -0.105 0.000 1.356 199 H CB -0.235 29.420 29.762 -0.179 0.000 1.401 199 H HN 0.418 nan 8.280 nan 0.000 0.524 200 I N -0.202 120.293 120.570 -0.126 0.000 2.286 200 I HA -0.261 3.907 4.170 -0.004 0.000 0.248 200 I C 2.671 178.589 176.117 -0.332 0.000 1.115 200 I CA 1.015 62.145 61.300 -0.283 0.000 1.392 200 I CB -0.240 37.591 38.000 -0.282 0.000 1.065 200 I HN 0.210 nan 8.210 nan 0.000 0.418 201 R N 0.616 120.988 120.500 -0.213 0.000 2.094 201 R HA -0.200 4.138 4.340 -0.004 0.000 0.239 201 R C 2.195 178.376 176.300 -0.199 0.000 1.137 201 R CA 1.905 57.902 56.100 -0.172 0.000 0.943 201 R CB -0.377 29.865 30.300 -0.097 0.000 0.850 201 R HN 0.380 nan 8.270 nan 0.000 0.433 202 N N 0.738 119.306 118.700 -0.219 0.000 2.069 202 N HA -0.170 4.567 4.740 -0.004 0.000 0.191 202 N C 1.882 177.101 175.510 -0.485 0.000 1.031 202 N CA 1.250 54.131 53.050 -0.281 0.000 0.852 202 N CB -0.385 37.987 38.487 -0.192 0.000 1.018 202 N HN 0.194 nan 8.380 nan 0.000 0.423 203 L N 0.465 121.355 121.223 -0.555 0.000 2.083 203 L HA -0.158 4.180 4.340 -0.004 0.000 0.209 203 L C 1.775 178.475 176.870 -0.282 0.000 1.083 203 L CA 1.102 55.651 54.840 -0.486 0.000 0.752 203 L CB -0.450 41.379 42.059 -0.384 0.000 0.899 203 L HN 0.220 nan 8.230 nan 0.000 0.433 204 N N -0.336 118.230 118.700 -0.224 0.000 2.171 204 N HA -0.113 4.625 4.740 -0.004 0.000 0.184 204 N C 1.968 177.438 175.510 -0.066 0.000 1.021 204 N CA 1.044 54.036 53.050 -0.097 0.000 0.854 204 N CB -0.136 38.292 38.487 -0.098 0.000 0.994 204 N HN 0.286 nan 8.380 nan 0.000 0.426 205 A N 1.006 123.763 122.820 -0.105 0.000 1.917 205 A HA -0.134 4.184 4.320 -0.004 0.000 0.219 205 A C 2.272 179.876 177.584 0.032 0.000 1.182 205 A CA 1.895 53.924 52.037 -0.013 0.000 0.633 205 A CB -1.052 17.942 19.000 -0.011 0.000 0.819 205 A HN 0.367 nan 8.150 nan 0.000 0.448 206 A N -0.312 122.405 122.820 -0.172 0.000 1.883 206 A HA -0.188 4.130 4.320 -0.004 0.000 0.217 206 A C 2.199 179.750 177.584 -0.054 0.000 1.186 206 A CA 2.250 54.181 52.037 -0.177 0.000 0.624 206 A CB -0.478 18.234 19.000 -0.481 0.000 0.822 206 A HN 0.478 nan 8.150 nan 0.000 0.444 207 R N -0.593 119.881 120.500 -0.044 0.000 2.081 207 R HA -0.104 4.234 4.340 -0.004 0.000 0.235 207 R C 1.923 178.232 176.300 0.015 0.000 1.131 207 R CA 1.658 57.763 56.100 0.008 0.000 0.960 207 R CB -0.857 29.466 30.300 0.037 0.000 0.856 207 R HN 0.439 nan 8.270 nan 0.000 0.436 208 L N 0.235 121.444 121.223 -0.022 0.000 2.012 208 L HA -0.054 4.283 4.340 -0.004 0.000 0.210 208 L C 2.117 179.011 176.870 0.041 0.000 1.073 208 L CA 2.317 57.048 54.840 -0.181 0.000 0.748 208 L CB -1.147 40.749 42.059 -0.272 0.000 0.891 208 L HN 0.275 nan 8.230 nan 0.000 0.431 209 A N -0.323 122.555 122.820 0.097 0.000 1.859 209 A HA -0.236 4.082 4.320 -0.004 0.000 0.217 209 A C 2.488 179.993 177.584 -0.132 0.000 1.198 209 A CA 2.579 54.494 52.037 -0.203 0.000 0.629 209 A CB -1.473 17.240 19.000 -0.479 0.000 0.830 209 A HN 0.627 nan 8.150 nan 0.000 0.446 210 A N -0.229 122.549 122.820 -0.070 0.000 1.917 210 A HA -0.257 4.060 4.320 -0.004 0.000 0.219 210 A C 1.779 179.363 177.584 -0.001 0.000 1.182 210 A CA 2.185 54.202 52.037 -0.034 0.000 0.633 210 A CB -0.744 18.259 19.000 0.006 0.000 0.819 210 A HN 0.514 nan 8.150 nan 0.000 0.448 211 D N -0.534 119.872 120.400 0.010 0.000 2.117 211 D HA -0.080 4.558 4.640 -0.004 0.000 0.198 211 D C 2.020 178.363 176.300 0.071 0.000 0.982 211 D CA 1.346 55.377 54.000 0.051 0.000 0.828 211 D CB -0.433 40.439 40.800 0.119 0.000 0.967 211 D HN 0.224 nan 8.370 nan 0.000 0.464 212 V N 1.042 120.991 119.914 0.058 0.000 2.427 212 V HA -0.183 3.934 4.120 -0.004 0.000 0.248 212 V C 2.245 178.385 176.094 0.076 0.000 1.051 212 V CA 1.044 63.391 62.300 0.078 0.000 1.048 212 V CB -0.263 31.637 31.823 0.128 0.000 0.666 212 V HN 0.212 nan 8.190 nan 0.000 0.456 213 M N -0.388 119.234 119.600 0.036 0.000 2.394 213 M HA 0.162 4.640 4.480 -0.004 0.000 0.264 213 M C 1.765 178.173 176.300 0.179 0.000 1.073 213 M CA 1.225 56.577 55.300 0.087 0.000 1.111 213 M CB -1.294 31.229 32.600 -0.128 0.000 1.401 213 M HN 0.542 nan 8.290 nan 0.000 0.448 214 G N 2.289 111.156 108.800 0.113 0.000 2.198 214 G HA2 -0.217 3.740 3.960 -0.004 0.000 0.257 214 G HA3 -0.217 3.740 3.960 -0.004 0.000 0.257 214 G C 0.215 175.187 174.900 0.120 0.000 1.042 214 G CA 0.623 45.792 45.100 0.115 0.000 0.791 214 G HN 0.609 nan 8.290 nan 0.000 0.502 215 T N -2.631 111.982 114.554 0.100 0.000 2.908 215 T HA 0.772 5.119 4.350 -0.004 0.000 0.290 215 T C -2.392 172.355 174.700 0.079 0.000 1.034 215 T CA -1.561 60.591 62.100 0.086 0.000 1.010 215 T CB 3.268 72.179 68.868 0.072 0.000 1.068 215 T HN -0.003 nan 8.240 nan 0.000 0.481 216 P HA 0.206 nan 4.420 nan 0.000 0.228 216 P C -0.124 177.165 177.300 -0.019 0.000 1.764 216 P CA -0.347 62.768 63.100 0.025 0.000 0.929 216 P CB -0.941 30.678 31.700 -0.136 0.000 1.675 217 T N 1.744 116.312 114.554 0.023 0.000 2.934 217 T HA 0.051 4.398 4.350 -0.004 0.000 0.306 217 T C 0.760 175.481 174.700 0.036 0.000 1.042 217 T CA 0.053 62.165 62.100 0.020 0.000 1.145 217 T CB 0.397 69.278 68.868 0.023 0.000 0.982 217 T HN 0.056 nan 8.240 nan 0.000 0.544 218 L N 3.416 124.661 121.223 0.037 0.000 2.426 218 L HA 0.372 4.710 4.340 -0.004 0.000 0.271 218 L C 0.374 177.307 176.870 0.105 0.000 1.169 218 L CA 0.036 54.923 54.840 0.077 0.000 0.836 218 L CB 0.374 42.484 42.059 0.084 0.000 1.112 218 L HN 0.620 nan 8.230 nan 0.000 0.465 219 I N 2.650 123.309 120.570 0.149 0.000 2.433 219 I HA 0.330 4.498 4.170 -0.004 0.000 0.292 219 I C -0.381 175.877 176.117 0.236 0.000 1.001 219 I CA -0.564 60.859 61.300 0.205 0.000 1.119 219 I CB 2.211 40.311 38.000 0.167 0.000 1.289 219 I HN 0.178 nan 8.210 nan 0.000 0.438 220 V N 5.665 125.764 119.914 0.309 0.000 2.417 220 V HA 0.620 4.737 4.120 -0.004 0.000 0.291 220 V C 0.233 176.582 176.094 0.425 0.000 1.024 220 V CA -0.650 61.864 62.300 0.357 0.000 0.861 220 V CB 1.549 33.600 31.823 0.379 0.000 0.985 220 V HN 0.799 nan 8.190 nan 0.000 0.436 221 A N 5.415 128.457 122.820 0.370 0.000 2.274 221 A HA 0.754 5.072 4.320 -0.004 0.000 0.309 221 A C -0.016 177.781 177.584 0.355 0.000 1.226 221 A CA -0.544 51.697 52.037 0.340 0.000 0.853 221 A CB 0.493 19.630 19.000 0.229 0.000 1.146 221 A HN 0.848 nan 8.150 nan 0.000 0.518 222 R N 1.653 122.297 120.500 0.241 0.000 2.445 222 R HA 0.558 4.896 4.340 -0.004 0.000 0.308 222 R C -0.897 175.319 176.300 -0.141 0.000 0.961 222 R CA -0.136 55.922 56.100 -0.070 0.000 0.862 222 R CB 1.490 31.547 30.300 -0.404 0.000 1.144 222 R HN 0.655 nan 8.270 nan 0.000 0.447 223 T N 1.755 116.221 114.554 -0.146 0.000 2.823 223 T HA 0.244 4.592 4.350 -0.004 0.000 0.279 223 T C -0.492 174.056 174.700 -0.254 0.000 0.998 223 T CA -0.569 61.474 62.100 -0.097 0.000 0.994 223 T CB 1.153 70.094 68.868 0.121 0.000 0.960 223 T HN 0.668 nan 8.240 nan 0.000 0.448 224 D N 3.078 123.343 120.400 -0.224 0.000 2.463 224 D HA 0.356 4.993 4.640 -0.004 0.000 0.224 224 D C 1.594 177.787 176.300 -0.179 0.000 1.174 224 D CA -0.074 53.790 54.000 -0.228 0.000 0.829 224 D CB 0.328 40.999 40.800 -0.216 0.000 0.993 224 D HN 0.583 nan 8.370 nan 0.000 0.497 225 A N 0.316 123.037 122.820 -0.165 0.000 2.121 225 A HA -0.165 4.153 4.320 -0.004 0.000 0.218 225 A C 1.986 179.471 177.584 -0.165 0.000 1.154 225 A CA 0.799 52.736 52.037 -0.167 0.000 0.679 225 A CB -0.224 18.659 19.000 -0.195 0.000 0.795 225 A HN 0.253 nan 8.150 nan 0.000 0.458 226 E N -0.011 120.090 120.200 -0.165 0.000 2.051 226 E HA -0.164 4.183 4.350 -0.004 0.000 0.192 226 E C 1.842 178.371 176.600 -0.119 0.000 0.991 226 E CA 1.381 57.694 56.400 -0.146 0.000 0.799 226 E CB -0.120 29.480 29.700 -0.167 0.000 0.748 226 E HN 0.547 nan 8.360 nan 0.000 0.449 227 A N 0.288 123.036 122.820 -0.120 0.000 2.167 227 A HA 0.460 4.778 4.320 -0.004 0.000 0.208 227 A C 1.014 178.548 177.584 -0.083 0.000 1.198 227 A CA 0.418 52.400 52.037 -0.092 0.000 0.863 227 A CB 0.262 19.209 19.000 -0.089 0.000 0.904 227 A HN 0.242 nan 8.150 nan 0.000 0.484 228 A N 0.697 123.457 122.820 -0.100 0.000 2.491 228 A HA 0.391 4.709 4.320 -0.004 0.000 0.261 228 A C 0.609 178.149 177.584 -0.074 0.000 1.101 228 A CA 0.127 52.108 52.037 -0.093 0.000 0.772 228 A CB -0.093 18.838 19.000 -0.115 0.000 1.043 228 A HN 0.384 nan 8.150 nan 0.000 0.501 229 K N 1.901 122.269 120.400 -0.052 0.000 2.373 229 K HA 0.364 4.681 4.320 -0.004 0.000 0.202 229 K C -0.604 175.986 176.600 -0.016 0.000 1.025 229 K CA 0.241 56.511 56.287 -0.028 0.000 1.115 229 K CB 0.138 32.630 32.500 -0.014 0.000 0.858 229 K HN 0.702 nan 8.250 nan 0.000 0.525 230 L N 0.843 122.041 121.223 -0.042 0.000 2.350 230 L HA 0.587 4.925 4.340 -0.004 0.000 0.260 230 L C -1.361 175.449 176.870 -0.099 0.000 1.015 230 L CA -1.370 53.445 54.840 -0.041 0.000 0.821 230 L CB 1.869 43.902 42.059 -0.043 0.000 1.370 230 L HN -0.152 nan 8.230 nan 0.000 0.416 231 L N -0.289 120.898 121.223 -0.060 0.000 2.445 231 L HA 0.451 4.788 4.340 -0.004 0.000 0.262 231 L C 0.799 177.665 176.870 -0.007 0.000 0.974 231 L CA -0.016 54.786 54.840 -0.064 0.000 0.822 231 L CB 2.204 44.271 42.059 0.013 0.000 1.339 231 L HN 0.748 nan 8.230 nan 0.000 0.409 232 T N -0.591 113.916 114.554 -0.078 0.000 2.857 232 T HA 0.126 4.473 4.350 -0.004 0.000 0.266 232 T C 0.720 175.613 174.700 0.321 0.000 1.048 232 T CA 1.054 63.189 62.100 0.058 0.000 1.139 232 T CB -0.237 68.629 68.868 -0.004 0.000 0.874 232 T HN 0.631 nan 8.240 nan 0.000 0.455 233 S N 0.872 116.717 115.700 0.241 0.000 2.537 233 S HA 0.378 4.846 4.470 -0.004 0.000 0.271 233 S C -1.131 173.417 174.600 -0.086 0.000 1.148 233 S CA -0.402 57.928 58.200 0.215 0.000 0.868 233 S CB 1.734 65.027 63.200 0.154 0.000 1.115 233 S HN 0.409 nan 8.310 nan 0.000 0.461 234 D N 3.198 123.321 120.400 -0.462 0.000 2.342 234 D HA 0.034 4.672 4.640 -0.004 0.000 0.221 234 D C 1.397 177.599 176.300 -0.162 0.000 1.101 234 D CA -0.251 53.490 54.000 -0.431 0.000 0.837 234 D CB -0.101 40.236 40.800 -0.772 0.000 0.938 234 D HN 0.407 nan 8.370 nan 0.000 0.508 235 I N 1.174 121.697 120.570 -0.078 0.000 2.335 235 I HA -0.165 4.003 4.170 -0.004 0.000 0.251 235 I C 0.339 176.455 176.117 -0.003 0.000 1.129 235 I CA 0.920 62.210 61.300 -0.016 0.000 1.402 235 I CB -0.265 37.746 38.000 0.017 0.000 1.069 235 I HN -0.087 nan 8.210 nan 0.000 0.424 236 D N 0.744 121.145 120.400 0.002 0.000 2.316 236 D HA -0.013 4.625 4.640 -0.004 0.000 0.245 236 D C 1.236 177.549 176.300 0.021 0.000 1.171 236 D CA -0.008 54.005 54.000 0.021 0.000 0.856 236 D CB 0.793 41.616 40.800 0.038 0.000 1.090 236 D HN 0.477 nan 8.370 nan 0.000 0.476 237 E N 3.496 123.708 120.200 0.020 0.000 2.333 237 E HA -0.198 4.149 4.350 -0.004 0.000 0.198 237 E C 1.112 177.726 176.600 0.023 0.000 1.007 237 E CA 0.571 56.980 56.400 0.015 0.000 0.845 237 E CB -0.029 29.674 29.700 0.006 0.000 0.766 237 E HN 0.445 nan 8.360 nan 0.000 0.507 238 R N 0.658 121.184 120.500 0.043 0.000 2.237 238 R HA -0.049 4.289 4.340 -0.004 0.000 0.219 238 R C 1.021 177.400 176.300 0.132 0.000 1.080 238 R CA 1.277 57.419 56.100 0.070 0.000 0.995 238 R CB 0.099 30.443 30.300 0.074 0.000 0.875 238 R HN 0.226 nan 8.270 nan 0.000 0.462 239 D N -0.205 120.265 120.400 0.117 0.000 2.392 239 D HA -0.032 4.606 4.640 -0.004 0.000 0.206 239 D C 1.482 177.863 176.300 0.136 0.000 1.046 239 D CA 0.375 54.492 54.000 0.193 0.000 0.865 239 D CB 0.199 41.061 40.800 0.103 0.000 0.969 239 D HN 0.199 nan 8.370 nan 0.000 0.509 240 Q N 0.509 120.333 119.800 0.040 0.000 2.170 240 Q HA -0.091 4.247 4.340 -0.004 0.000 0.203 240 Q C -0.733 175.250 176.000 -0.028 0.000 0.976 240 Q CA 1.173 57.002 55.803 0.044 0.000 0.858 240 Q CB -0.712 28.076 28.738 0.084 0.000 0.907 240 Q HN 0.255 nan 8.270 nan 0.000 0.433 241 P HA -0.155 nan 4.420 nan 0.000 0.223 241 P C 0.037 176.984 177.300 -0.588 0.000 1.144 241 P CA 1.227 64.024 63.100 -0.505 0.000 0.783 241 P CB 0.042 31.214 31.700 -0.879 0.000 0.771 242 F N -2.948 117.002 119.950 0.001 0.000 2.682 242 F HA 0.124 4.649 4.527 -0.003 0.000 0.308 242 F C 0.946 176.713 175.800 -0.054 0.000 1.093 242 F CA -0.341 57.648 58.000 -0.019 0.000 1.244 242 F CB -0.501 38.484 39.000 -0.024 0.000 1.052 242 F HN -0.401 nan 8.300 nan 0.000 0.573 243 V N 1.477 121.393 119.914 0.004 0.000 2.637 243 V HA -0.019 4.099 4.120 -0.004 0.000 0.296 243 V C 0.105 176.102 176.094 -0.162 0.000 1.046 243 V CA -0.368 61.813 62.300 -0.199 0.000 1.066 243 V CB 0.806 32.237 31.823 -0.653 0.000 0.968 243 V HN 0.043 nan 8.190 nan 0.000 0.483 244 D N 3.332 123.663 120.400 -0.116 0.000 2.468 244 D HA 0.155 4.792 4.640 -0.004 0.000 0.218 244 D C 0.401 176.675 176.300 -0.042 0.000 1.155 244 D CA -0.185 53.799 54.000 -0.027 0.000 0.924 244 D CB 0.396 41.205 40.800 0.014 0.000 1.029 244 D HN 0.516 nan 8.370 nan 0.000 0.515 245 Y N 1.370 121.718 120.300 0.080 0.000 2.571 245 Y HA -0.049 4.500 4.550 -0.001 0.000 0.294 245 Y C 2.004 177.945 175.900 0.069 0.000 1.141 245 Y CA 0.460 58.615 58.100 0.091 0.000 1.308 245 Y CB 0.322 38.822 38.460 0.067 0.000 1.002 245 Y HN 0.379 nan 8.280 nan 0.000 0.551 246 E N -0.229 120.074 120.200 0.172 0.000 2.274 246 E HA -0.104 4.243 4.350 -0.004 0.000 0.194 246 E C 2.296 178.943 176.600 0.077 0.000 0.996 246 E CA 0.801 57.266 56.400 0.108 0.000 0.840 246 E CB -0.303 29.444 29.700 0.077 0.000 0.772 246 E HN 0.466 nan 8.360 nan 0.000 0.491 247 A N 1.172 124.032 122.820 0.067 0.000 1.877 247 A HA -0.026 4.292 4.320 -0.004 0.000 0.216 247 A C 2.233 179.833 177.584 0.027 0.000 1.186 247 A CA 1.979 54.040 52.037 0.039 0.000 0.620 247 A CB -0.725 18.292 19.000 0.028 0.000 0.822 247 A HN 0.336 nan 8.150 nan 0.000 0.443 248 G N -1.018 107.797 108.800 0.025 0.000 2.651 248 G HA2 0.328 4.285 3.960 -0.004 0.000 0.226 248 G HA3 0.328 4.285 3.960 -0.004 0.000 0.226 248 G C 0.687 175.573 174.900 -0.024 0.000 1.542 248 G CA -0.336 44.788 45.100 0.040 0.000 0.868 248 G HN 0.397 nan 8.290 nan 0.000 0.588 249 R N 0.591 121.036 120.500 -0.092 0.000 2.598 249 R HA 0.498 4.835 4.340 -0.004 0.000 0.279 249 R C 0.318 176.544 176.300 -0.123 0.000 0.984 249 R CA -0.183 55.800 56.100 -0.195 0.000 0.999 249 R CB 1.532 31.625 30.300 -0.345 0.000 1.114 249 R HN 0.482 nan 8.270 nan 0.000 0.493 250 T N -1.537 112.948 114.554 -0.115 0.000 2.810 250 T HA 0.260 4.608 4.350 -0.004 0.000 0.277 250 T C 1.306 175.907 174.700 -0.165 0.000 0.973 250 T CA -0.178 61.863 62.100 -0.100 0.000 0.949 250 T CB 1.280 70.120 68.868 -0.047 0.000 1.075 250 T HN 0.580 nan 8.240 nan 0.000 0.537 251 A N -0.013 122.716 122.820 -0.152 0.000 2.067 251 A HA 0.059 4.377 4.320 -0.004 0.000 0.219 251 A C 1.929 179.365 177.584 -0.247 0.000 1.158 251 A CA 1.166 53.106 52.037 -0.162 0.000 0.661 251 A CB -0.916 18.017 19.000 -0.113 0.000 0.801 251 A HN 0.876 nan 8.150 nan 0.000 0.452 252 E N -1.040 118.921 120.200 -0.398 0.000 2.502 252 E HA 0.295 4.643 4.350 -0.004 0.000 0.194 252 E C 1.144 177.313 176.600 -0.718 0.000 1.062 252 E CA 0.671 56.682 56.400 -0.649 0.000 0.867 252 E CB -0.220 28.836 29.700 -1.073 0.000 0.888 252 E HN 0.710 nan 8.360 nan 0.000 0.510 253 G N 0.328 108.839 108.800 -0.480 0.000 2.137 253 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.237 253 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.237 253 G C -0.296 174.459 174.900 -0.243 0.000 1.002 253 G CA -0.346 44.556 45.100 -0.330 0.000 0.702 253 G HN 0.125 nan 8.290 nan 0.000 0.515 254 F N 0.121 119.976 119.950 -0.159 0.000 2.384 254 F HA 0.638 5.161 4.527 -0.006 0.000 0.338 254 F C 0.908 176.588 175.800 -0.200 0.000 1.103 254 F CA -1.859 56.073 58.000 -0.113 0.000 1.157 254 F CB 0.353 39.331 39.000 -0.037 0.000 1.167 254 F HN 0.087 nan 8.300 nan 0.000 0.529 255 Y N 1.480 121.883 120.300 0.172 0.000 2.319 255 Y HA 0.233 4.780 4.550 -0.006 0.000 0.328 255 Y C 0.584 176.491 175.900 0.012 0.000 1.133 255 Y CA -0.344 57.776 58.100 0.034 0.000 1.265 255 Y CB 0.505 38.941 38.460 -0.040 0.000 1.218 255 Y HN 0.450 nan 8.280 nan 0.000 0.508 256 Q N 1.950 121.816 119.800 0.109 0.000 2.259 256 Q HA 0.569 4.907 4.340 -0.004 0.000 0.249 256 Q C -1.032 174.987 176.000 0.031 0.000 0.914 256 Q CA -0.668 55.169 55.803 0.057 0.000 0.904 256 Q CB 2.381 31.140 28.738 0.034 0.000 1.213 256 Q HN 0.468 nan 8.270 nan 0.000 0.428 257 V N 1.795 121.724 119.914 0.025 0.000 3.078 257 V HA 0.320 4.438 4.120 -0.004 0.000 0.311 257 V C -1.359 174.754 176.094 0.032 0.000 1.138 257 V CA -0.886 61.430 62.300 0.027 0.000 1.007 257 V CB 2.706 34.541 31.823 0.020 0.000 1.045 257 V HN 0.653 nan 8.190 nan 0.000 0.432 258 K N 4.391 124.833 120.400 0.070 0.000 2.211 258 K HA 0.428 4.746 4.320 -0.004 0.000 0.275 258 K C -0.158 176.451 176.600 0.016 0.000 1.024 258 K CA -0.372 55.954 56.287 0.065 0.000 0.887 258 K CB 0.614 33.183 32.500 0.116 0.000 1.084 258 K HN 0.766 nan 8.250 nan 0.000 0.463 259 N N 1.547 120.235 118.700 -0.020 0.000 2.482 259 N HA 0.691 5.428 4.740 -0.004 0.000 0.279 259 N C 0.163 175.632 175.510 -0.068 0.000 1.182 259 N CA -0.445 52.562 53.050 -0.072 0.000 0.969 259 N CB 1.762 40.208 38.487 -0.069 0.000 1.201 259 N HN 0.596 nan 8.380 nan 0.000 0.523 260 G N -0.198 108.540 108.800 -0.102 0.000 2.320 260 G HA2 -0.090 3.868 3.960 -0.004 0.000 0.274 260 G HA3 -0.090 3.868 3.960 -0.004 0.000 0.274 260 G C 0.213 175.065 174.900 -0.080 0.000 1.324 260 G CA -0.223 44.833 45.100 -0.074 0.000 0.957 260 G HN 0.592 nan 8.290 nan 0.000 0.481 261 I N 0.661 121.214 120.570 -0.028 0.000 2.361 261 I HA -0.027 4.141 4.170 -0.004 0.000 0.251 261 I C 2.427 178.560 176.117 0.027 0.000 1.133 261 I CA 2.381 63.695 61.300 0.024 0.000 1.413 261 I CB -0.131 37.910 38.000 0.069 0.000 1.073 261 I HN 0.723 nan 8.210 nan 0.000 0.424 262 E N 1.027 121.230 120.200 0.004 0.000 2.038 262 E HA -0.201 4.146 4.350 -0.004 0.000 0.195 262 E C -0.690 175.808 176.600 -0.171 0.000 1.000 262 E CA 1.845 58.266 56.400 0.035 0.000 0.803 262 E CB -1.037 28.778 29.700 0.191 0.000 0.750 262 E HN 0.512 nan 8.360 nan 0.000 0.448 263 P HA -0.113 nan 4.420 nan 0.000 0.218 263 P C 1.153 178.228 177.300 -0.375 0.000 1.149 263 P CA 1.086 63.596 63.100 -0.984 0.000 0.817 263 P CB -0.077 30.971 31.700 -1.086 0.000 0.785 264 C N -0.347 118.843 119.300 -0.184 0.000 2.413 264 C HA -0.112 4.346 4.460 -0.004 0.000 0.276 264 C C 2.926 178.026 174.990 0.183 0.000 1.236 264 C CA 0.551 59.573 59.018 0.007 0.000 1.735 264 C CB -1.721 26.031 27.740 0.020 0.000 2.031 264 C HN 0.157 nan 8.230 nan 0.000 0.474 265 I N 1.279 121.941 120.570 0.152 0.000 2.142 265 I HA -0.204 3.963 4.170 -0.004 0.000 0.240 265 I C 2.803 178.916 176.117 -0.007 0.000 1.078 265 I CA 1.579 62.918 61.300 0.065 0.000 1.343 265 I CB -0.709 37.309 38.000 0.031 0.000 1.046 265 I HN 0.281 nan 8.210 nan 0.000 0.405 266 A N 1.006 123.827 122.820 0.002 0.000 1.859 266 A HA -0.279 4.038 4.320 -0.004 0.000 0.217 266 A C 2.406 179.933 177.584 -0.095 0.000 1.198 266 A CA 2.062 54.109 52.037 0.018 0.000 0.629 266 A CB -0.774 18.315 19.000 0.147 0.000 0.830 266 A HN 0.321 nan 8.150 nan 0.000 0.446 267 R N -0.850 119.530 120.500 -0.200 0.000 2.073 267 R HA -0.066 4.271 4.340 -0.004 0.000 0.234 267 R C 2.562 178.475 176.300 -0.645 0.000 1.134 267 R CA 1.210 56.993 56.100 -0.528 0.000 0.952 267 R CB -0.542 29.484 30.300 -0.456 0.000 0.850 267 R HN 0.541 nan 8.270 nan 0.000 0.433 268 A N 1.348 124.074 122.820 -0.157 0.000 1.892 268 A HA -0.213 4.105 4.320 -0.004 0.000 0.218 268 A C 2.167 179.736 177.584 -0.026 0.000 1.188 268 A CA 1.578 53.652 52.037 0.061 0.000 0.631 268 A CB -0.642 18.474 19.000 0.192 0.000 0.822 268 A HN 0.223 nan 8.150 nan 0.000 0.447 269 I N -0.408 120.128 120.570 -0.056 0.000 2.179 269 I HA -0.289 3.879 4.170 -0.004 0.000 0.242 269 I C 2.993 179.142 176.117 0.052 0.000 1.088 269 I CA 1.065 62.385 61.300 0.034 0.000 1.357 269 I CB -0.370 37.669 38.000 0.066 0.000 1.051 269 I HN 0.374 nan 8.210 nan 0.000 0.409 270 A N 0.354 123.157 122.820 -0.027 0.000 1.908 270 A HA -0.240 4.077 4.320 -0.004 0.000 0.218 270 A C 2.104 179.805 177.584 0.196 0.000 1.181 270 A CA 1.744 53.802 52.037 0.035 0.000 0.627 270 A CB -0.926 18.026 19.000 -0.080 0.000 0.818 270 A HN 0.433 nan 8.150 nan 0.000 0.445 271 Y N -0.327 120.077 120.300 0.172 0.000 2.395 271 Y HA 0.140 4.686 4.550 -0.006 0.000 0.293 271 Y C 2.821 178.786 175.900 0.109 0.000 1.123 271 Y CA -0.228 58.001 58.100 0.213 0.000 1.227 271 Y CB -1.215 37.372 38.460 0.211 0.000 1.012 271 Y HN 0.329 nan 8.280 nan 0.000 0.552 272 A N 1.055 123.908 122.820 0.054 0.000 1.927 272 A HA -0.198 4.119 4.320 -0.004 0.000 0.220 272 A C -0.144 177.283 177.584 -0.261 0.000 1.185 272 A CA 1.918 53.818 52.037 -0.228 0.000 0.639 272 A CB -1.835 16.671 19.000 -0.823 0.000 0.820 272 A HN 0.297 nan 8.150 nan 0.000 0.451 273 P HA -0.052 nan 4.420 nan 0.000 0.234 273 P C -0.036 176.953 177.300 -0.519 0.000 1.167 273 P CA 0.892 63.695 63.100 -0.496 0.000 0.763 273 P CB -0.139 31.104 31.700 -0.762 0.000 0.835 274 Y N -1.229 119.090 120.300 0.031 0.000 2.584 274 Y HA 0.256 4.803 4.550 -0.005 0.000 0.254 274 Y C 1.279 177.183 175.900 0.008 0.000 1.177 274 Y CA -0.791 57.313 58.100 0.008 0.000 1.216 274 Y CB -0.298 38.160 38.460 -0.004 0.000 1.172 274 Y HN 0.090 nan 8.280 nan 0.000 0.529 275 C N -3.466 115.914 119.300 0.133 0.000 3.332 275 C HA 0.499 4.957 4.460 -0.004 0.000 0.329 275 C C 0.455 175.537 174.990 0.155 0.000 1.434 275 C CA -0.694 58.412 59.018 0.146 0.000 1.314 275 C CB 1.710 29.555 27.740 0.174 0.000 1.664 275 C HN 0.202 nan 8.230 nan 0.000 0.457 276 D N 0.177 120.692 120.400 0.192 0.000 2.324 276 D HA 0.278 4.916 4.640 -0.004 0.000 0.212 276 D C -0.071 176.370 176.300 0.235 0.000 0.984 276 D CA 1.102 55.245 54.000 0.239 0.000 0.885 276 D CB 0.399 41.361 40.800 0.271 0.000 0.996 276 D HN 0.469 nan 8.370 nan 0.000 0.505 277 L N 0.421 121.783 121.223 0.230 0.000 2.393 277 L HA 0.451 4.789 4.340 -0.004 0.000 0.260 277 L C -0.726 176.323 176.870 0.299 0.000 1.002 277 L CA -0.592 54.394 54.840 0.244 0.000 0.818 277 L CB 2.899 45.105 42.059 0.245 0.000 1.369 277 L HN -0.248 nan 8.230 nan 0.000 0.412 278 I N 0.957 121.722 120.570 0.325 0.000 2.433 278 I HA 0.406 4.574 4.170 -0.004 0.000 0.292 278 I C -1.527 174.919 176.117 0.548 0.000 1.001 278 I CA -0.359 61.190 61.300 0.414 0.000 1.119 278 I CB 1.820 40.036 38.000 0.360 0.000 1.289 278 I HN 0.555 nan 8.210 nan 0.000 0.438 279 W N 8.962 130.432 121.300 0.283 0.000 2.715 279 W HA 0.518 5.174 4.660 -0.006 0.000 0.331 279 W C -1.468 175.061 176.519 0.017 0.000 1.031 279 W CA -1.846 55.599 57.345 0.168 0.000 1.237 279 W CB 1.543 31.096 29.460 0.155 0.000 1.378 279 W HN 0.378 nan 8.180 nan 0.000 0.454 280 M N 5.924 125.511 119.600 -0.021 0.000 2.063 280 M HA 0.218 4.696 4.480 -0.004 0.000 0.348 280 M C 0.127 176.181 176.300 -0.410 0.000 1.180 280 M CA -0.416 54.622 55.300 -0.436 0.000 1.059 280 M CB 0.673 32.636 32.600 -1.062 0.000 1.544 280 M HN 0.571 nan 8.290 nan 0.000 0.447 281 E N 3.682 123.502 120.200 -0.632 0.000 2.452 281 E HA 0.121 4.469 4.350 -0.004 0.000 0.261 281 E C -1.097 175.305 176.600 -0.329 0.000 0.987 281 E CA 0.599 56.695 56.400 -0.507 0.000 0.926 281 E CB 0.715 30.077 29.700 -0.562 0.000 0.934 281 E HN 0.665 nan 8.360 nan 0.000 0.452 282 T N 2.040 116.426 114.554 -0.280 0.000 2.956 282 T HA 0.356 4.704 4.350 -0.004 0.000 0.312 282 T C 0.325 174.877 174.700 -0.247 0.000 1.151 282 T CA -0.038 61.898 62.100 -0.274 0.000 1.024 282 T CB 0.868 69.548 68.868 -0.314 0.000 1.140 282 T HN 0.455 nan 8.240 nan 0.000 0.473 283 S N 3.041 118.615 115.700 -0.210 0.000 2.511 283 S HA 0.316 4.784 4.470 -0.004 0.000 0.214 283 S C 0.586 175.015 174.600 -0.285 0.000 0.997 283 S CA -0.164 57.921 58.200 -0.192 0.000 0.908 283 S CB -0.096 63.038 63.200 -0.111 0.000 0.803 283 S HN 0.606 nan 8.310 nan 0.000 0.504 284 K N 2.797 122.996 120.400 -0.335 0.000 2.473 284 K HA 0.429 4.747 4.320 -0.004 0.000 0.246 284 K C -3.132 173.125 176.600 -0.572 0.000 1.011 284 K CA -2.407 53.577 56.287 -0.506 0.000 0.984 284 K CB 1.045 33.385 32.500 -0.266 0.000 1.250 284 K HN 0.091 nan 8.250 nan 0.000 0.454 285 P HA 0.004 nan 4.420 nan 0.000 0.265 285 P C -1.277 175.876 177.300 -0.245 0.000 1.222 285 P CA 0.169 62.965 63.100 -0.507 0.000 0.767 285 P CB 0.524 31.622 31.700 -1.003 0.000 0.801 286 D N 3.361 123.788 120.400 0.046 0.000 2.890 286 D HA 0.103 4.741 4.640 -0.004 0.000 0.233 286 D C 0.845 177.121 176.300 -0.039 0.000 1.306 286 D CA -0.433 53.580 54.000 0.022 0.000 0.929 286 D CB 1.598 42.375 40.800 -0.039 0.000 1.512 286 D HN 0.060 nan 8.370 nan 0.000 0.568 287 L N 2.674 123.795 121.223 -0.171 0.000 2.083 287 L HA -0.124 4.214 4.340 -0.004 0.000 0.209 287 L C 2.574 179.351 176.870 -0.154 0.000 1.083 287 L CA 1.620 56.256 54.840 -0.340 0.000 0.752 287 L CB -0.200 41.602 42.059 -0.428 0.000 0.899 287 L HN 0.499 nan 8.230 nan 0.000 0.433 288 A N -0.759 122.014 122.820 -0.078 0.000 1.898 288 A HA -0.243 4.075 4.320 -0.004 0.000 0.216 288 A C 2.215 179.808 177.584 0.015 0.000 1.181 288 A CA 1.516 53.537 52.037 -0.027 0.000 0.620 288 A CB -0.410 18.581 19.000 -0.016 0.000 0.819 288 A HN 0.343 nan 8.150 nan 0.000 0.442 289 Q N -0.350 119.461 119.800 0.019 0.000 2.079 289 Q HA 0.009 4.347 4.340 -0.004 0.000 0.200 289 Q C 2.114 178.195 176.000 0.135 0.000 0.974 289 Q CA 1.874 57.713 55.803 0.061 0.000 0.840 289 Q CB -0.524 28.232 28.738 0.030 0.000 0.898 289 Q HN 0.591 nan 8.270 nan 0.000 0.430 290 A N 0.051 122.937 122.820 0.109 0.000 2.019 290 A HA -0.179 4.139 4.320 -0.004 0.000 0.219 290 A C 2.042 179.826 177.584 0.333 0.000 1.164 290 A CA 1.484 53.654 52.037 0.221 0.000 0.644 290 A CB -0.473 18.460 19.000 -0.112 0.000 0.805 290 A HN 0.328 nan 8.150 nan 0.000 0.449 291 R N -0.967 119.627 120.500 0.156 0.000 2.062 291 R HA -0.084 4.253 4.340 -0.004 0.000 0.229 291 R C 2.408 178.787 176.300 0.131 0.000 1.128 291 R CA 0.884 57.060 56.100 0.127 0.000 0.960 291 R CB -0.223 30.102 30.300 0.043 0.000 0.855 291 R HN 0.294 nan 8.270 nan 0.000 0.432 292 R N 0.148 120.722 120.500 0.123 0.000 2.122 292 R HA -0.225 4.113 4.340 -0.004 0.000 0.236 292 R C 2.119 178.508 176.300 0.148 0.000 1.129 292 R CA 2.019 58.190 56.100 0.117 0.000 0.925 292 R CB -1.156 29.212 30.300 0.114 0.000 0.850 292 R HN 0.282 nan 8.270 nan 0.000 0.431 293 F N 0.970 120.968 119.950 0.080 0.000 2.102 293 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 293 F C 2.298 178.113 175.800 0.025 0.000 1.105 293 F CA 1.676 59.723 58.000 0.079 0.000 1.239 293 F CB -0.542 38.548 39.000 0.150 0.000 0.991 293 F HN 0.115 nan 8.300 nan 0.000 0.474 294 A N 0.138 123.042 122.820 0.140 0.000 1.873 294 A HA -0.274 4.043 4.320 -0.004 0.000 0.218 294 A C 2.131 179.595 177.584 -0.200 0.000 1.193 294 A CA 2.162 54.109 52.037 -0.150 0.000 0.629 294 A CB -1.118 17.879 19.000 -0.005 0.000 0.826 294 A HN 0.578 nan 8.150 nan 0.000 0.447 295 E N -0.560 119.628 120.200 -0.019 0.000 2.038 295 E HA -0.150 4.197 4.350 -0.004 0.000 0.195 295 E C 2.392 178.961 176.600 -0.050 0.000 1.000 295 E CA 1.100 57.510 56.400 0.015 0.000 0.803 295 E CB -0.338 29.381 29.700 0.030 0.000 0.750 295 E HN 0.619 nan 8.360 nan 0.000 0.448 296 A N 0.737 123.494 122.820 -0.105 0.000 1.908 296 A HA -0.191 4.126 4.320 -0.004 0.000 0.218 296 A C 2.484 179.961 177.584 -0.178 0.000 1.181 296 A CA 1.582 53.545 52.037 -0.124 0.000 0.627 296 A CB -0.713 18.212 19.000 -0.125 0.000 0.818 296 A HN 0.146 nan 8.150 nan 0.000 0.445 297 V N -0.607 119.098 119.914 -0.350 0.000 2.379 297 V HA -0.189 3.929 4.120 -0.004 0.000 0.245 297 V C 2.399 178.404 176.094 -0.148 0.000 1.044 297 V CA 1.904 64.006 62.300 -0.330 0.000 1.036 297 V CB -1.057 30.405 31.823 -0.600 0.000 0.664 297 V HN 0.643 nan 8.190 nan 0.000 0.453 298 H N 0.402 119.423 119.070 -0.082 0.000 2.421 298 H HA -0.108 4.447 4.556 -0.003 0.000 0.298 298 H C 2.270 177.576 175.328 -0.037 0.000 1.087 298 H CA 1.537 57.562 56.048 -0.039 0.000 1.330 298 H CB -0.187 29.544 29.762 -0.051 0.000 1.388 298 H HN 0.410 nan 8.280 nan 0.000 0.526 299 K N 0.859 121.294 120.400 0.058 0.000 2.020 299 K HA -0.163 4.155 4.320 -0.004 0.000 0.212 299 K C 2.159 178.735 176.600 -0.039 0.000 1.050 299 K CA 1.621 57.910 56.287 0.004 0.000 0.929 299 K CB -0.028 32.464 32.500 -0.015 0.000 0.714 299 K HN 0.227 nan 8.250 nan 0.000 0.443 300 A N 0.253 123.033 122.820 -0.065 0.000 1.975 300 A HA -0.031 4.286 4.320 -0.004 0.000 0.215 300 A C 0.332 177.645 177.584 -0.451 0.000 1.170 300 A CA 0.661 52.566 52.037 -0.219 0.000 0.656 300 A CB -0.038 18.863 19.000 -0.165 0.000 0.821 300 A HN 0.434 nan 8.150 nan 0.000 0.449 301 H N -0.053 119.025 119.070 0.014 0.000 2.607 301 H HA 0.233 4.786 4.556 -0.004 0.000 0.248 301 H C -2.950 172.447 175.328 0.115 0.000 1.355 301 H CA -1.902 54.172 56.048 0.044 0.000 1.524 301 H CB 0.521 30.301 29.762 0.031 0.000 1.563 301 H HN 0.277 nan 8.280 nan 0.000 0.509 302 P HA -0.002 nan 4.420 nan 0.000 0.265 302 P C 1.061 178.407 177.300 0.078 0.000 1.193 302 P CA 0.718 63.875 63.100 0.094 0.000 0.765 302 P CB 0.781 32.489 31.700 0.014 0.000 0.823 303 G N 1.404 110.153 108.800 -0.084 0.000 2.273 303 G HA2 -0.275 3.683 3.960 -0.004 0.000 0.280 303 G HA3 -0.275 3.683 3.960 -0.004 0.000 0.280 303 G C 0.099 175.071 174.900 0.119 0.000 1.047 303 G CA 0.190 45.232 45.100 -0.097 0.000 0.869 303 G HN 0.714 nan 8.290 nan 0.000 0.502 304 K N 0.164 120.758 120.400 0.323 0.000 2.276 304 K HA 0.582 4.900 4.320 -0.004 0.000 0.283 304 K C 0.902 177.639 176.600 0.228 0.000 1.044 304 K CA -0.762 55.671 56.287 0.242 0.000 0.944 304 K CB 0.294 32.897 32.500 0.172 0.000 1.012 304 K HN 0.231 nan 8.250 nan 0.000 0.472 305 L N 5.797 127.111 121.223 0.152 0.000 2.455 305 L HA 0.198 4.536 4.340 -0.004 0.000 0.272 305 L C -0.164 176.789 176.870 0.138 0.000 1.174 305 L CA -0.058 54.852 54.840 0.116 0.000 0.869 305 L CB 0.034 42.136 42.059 0.072 0.000 1.130 305 L HN 0.478 nan 8.230 nan 0.000 0.474 306 L N 2.916 124.210 121.223 0.120 0.000 2.323 306 L HA 0.889 5.226 4.340 -0.004 0.000 0.265 306 L C -0.160 176.923 176.870 0.355 0.000 1.012 306 L CA -0.686 54.267 54.840 0.189 0.000 0.820 306 L CB 1.866 43.872 42.059 -0.089 0.000 1.334 306 L HN 0.660 nan 8.230 nan 0.000 0.427 307 A N 0.789 123.898 122.820 0.483 0.000 2.384 307 A HA 0.794 5.112 4.320 -0.004 0.000 0.312 307 A C -2.008 175.759 177.584 0.305 0.000 1.113 307 A CA -0.415 51.874 52.037 0.420 0.000 0.779 307 A CB 1.643 20.870 19.000 0.378 0.000 1.307 307 A HN 0.623 nan 8.150 nan 0.000 0.436 308 Y N 1.930 122.079 120.300 -0.251 0.000 2.433 308 Y HA 0.395 4.942 4.550 -0.005 0.000 0.337 308 Y C -0.644 174.590 175.900 -1.110 0.000 1.026 308 Y CA -0.934 56.841 58.100 -0.540 0.000 1.037 308 Y CB 1.748 39.902 38.460 -0.509 0.000 1.245 308 Y HN 0.796 nan 8.280 nan 0.000 0.443 309 N N 4.563 122.483 118.700 -1.301 0.000 2.422 309 N HA 0.199 4.937 4.740 -0.004 0.000 0.266 309 N C -1.277 173.881 175.510 -0.587 0.000 1.007 309 N CA -0.353 51.966 53.050 -1.218 0.000 0.941 309 N CB 1.243 39.362 38.487 -0.612 0.000 1.115 309 N HN 0.532 nan 8.380 nan 0.000 0.492 310 C N 2.153 121.247 119.300 -0.344 0.000 2.192 310 C HA 0.182 4.640 4.460 -0.004 0.000 0.337 310 C C 1.321 176.382 174.990 0.118 0.000 1.103 310 C CA -0.761 58.276 59.018 0.032 0.000 1.581 310 C CB -1.414 26.300 27.740 -0.043 0.000 2.070 310 C HN 0.800 nan 8.230 nan 0.000 0.485 311 S N 5.301 121.056 115.700 0.092 0.000 3.074 311 S HA -0.028 4.440 4.470 -0.004 0.000 0.359 311 S C -0.371 174.406 174.600 0.295 0.000 1.207 311 S CA -0.336 57.913 58.200 0.081 0.000 1.061 311 S CB 0.528 63.686 63.200 -0.071 0.000 0.769 311 S HN 0.684 nan 8.310 nan 0.000 0.512 312 P HA -0.029 nan 4.420 nan 0.000 0.222 312 P C 1.276 178.609 177.300 0.055 0.000 1.153 312 P CA 0.870 64.022 63.100 0.087 0.000 0.798 312 P CB -0.187 31.515 31.700 0.003 0.000 0.796 313 S N -0.875 114.855 115.700 0.049 0.000 2.414 313 S HA -0.055 4.412 4.470 -0.004 0.000 0.227 313 S C 0.759 175.377 174.600 0.030 0.000 1.022 313 S CA -0.290 57.924 58.200 0.024 0.000 0.958 313 S CB -1.489 61.716 63.200 0.009 0.000 0.797 313 S HN 0.007 nan 8.310 nan 0.000 0.493 314 F N 4.371 124.227 119.950 -0.156 0.000 2.590 314 F HA 0.166 4.679 4.527 -0.023 0.000 0.389 314 F C 0.541 176.153 175.800 -0.313 0.000 1.049 314 F CA -1.079 56.713 58.000 -0.346 0.000 1.199 314 F CB -0.401 38.189 39.000 -0.684 0.000 1.058 314 F HN 0.175 nan 8.300 nan 0.000 0.556 315 N N 5.901 124.172 118.700 -0.716 0.000 2.406 315 N HA -0.033 4.705 4.740 -0.004 0.000 0.269 315 N C 0.382 175.392 175.510 -0.834 0.000 1.210 315 N CA -0.289 52.428 53.050 -0.554 0.000 0.966 315 N CB 0.291 38.544 38.487 -0.389 0.000 1.293 315 N HN 0.717 nan 8.380 nan 0.000 0.491 316 W N 2.749 123.732 121.300 -0.528 0.000 2.378 316 W HA -0.049 4.618 4.660 0.013 0.000 0.313 316 W C 2.347 178.711 176.519 -0.258 0.000 1.197 316 W CA 0.487 57.616 57.345 -0.360 0.000 1.304 316 W CB -0.126 29.242 29.460 -0.154 0.000 1.148 316 W HN 0.456 nan 8.180 nan 0.000 0.494 317 K N 1.342 121.755 120.400 0.022 0.000 2.097 317 K HA -0.205 4.113 4.320 -0.004 0.000 0.206 317 K C 1.976 178.538 176.600 -0.063 0.000 1.049 317 K CA 1.481 57.761 56.287 -0.011 0.000 0.933 317 K CB -0.437 32.048 32.500 -0.025 0.000 0.717 317 K HN 0.176 nan 8.250 nan 0.000 0.442 318 K N 0.353 120.674 120.400 -0.131 0.000 2.057 318 K HA -0.115 4.202 4.320 -0.004 0.000 0.207 318 K C 1.409 177.923 176.600 -0.142 0.000 1.049 318 K CA 1.391 57.595 56.287 -0.138 0.000 0.931 318 K CB 0.007 32.403 32.500 -0.173 0.000 0.714 318 K HN 0.106 nan 8.250 nan 0.000 0.440 319 N N 0.105 118.665 118.700 -0.233 0.000 2.405 319 N HA 0.096 4.834 4.740 -0.004 0.000 0.175 319 N C 0.358 175.866 175.510 -0.004 0.000 1.051 319 N CA 0.442 53.391 53.050 -0.168 0.000 0.899 319 N CB 0.466 38.725 38.487 -0.381 0.000 1.000 319 N HN 0.135 nan 8.380 nan 0.000 0.451 320 L N 0.622 121.860 121.223 0.024 0.000 2.283 320 L HA 0.362 4.700 4.340 -0.004 0.000 0.259 320 L C -0.258 176.655 176.870 0.072 0.000 1.027 320 L CA -1.167 53.734 54.840 0.102 0.000 0.828 320 L CB 1.735 43.921 42.059 0.211 0.000 1.380 320 L HN -0.013 nan 8.230 nan 0.000 0.425 321 D N -1.346 119.100 120.400 0.077 0.000 2.294 321 D HA 0.078 4.716 4.640 -0.004 0.000 0.250 321 D C -0.321 176.019 176.300 0.066 0.000 1.058 321 D CA -0.494 53.538 54.000 0.054 0.000 0.950 321 D CB 1.771 42.595 40.800 0.039 0.000 1.158 321 D HN 0.448 nan 8.370 nan 0.000 0.453 322 D N 0.741 121.167 120.400 0.042 0.000 2.221 322 D HA -0.131 4.507 4.640 -0.004 0.000 0.204 322 D C 1.820 178.144 176.300 0.040 0.000 0.982 322 D CA 1.264 55.286 54.000 0.036 0.000 0.857 322 D CB -0.136 40.673 40.800 0.014 0.000 0.934 322 D HN 0.595 nan 8.370 nan 0.000 0.475 323 A N 0.527 123.371 122.820 0.039 0.000 1.929 323 A HA -0.101 4.216 4.320 -0.004 0.000 0.216 323 A C 2.385 180.002 177.584 0.054 0.000 1.176 323 A CA 1.575 53.633 52.037 0.034 0.000 0.628 323 A CB -0.627 18.387 19.000 0.023 0.000 0.816 323 A HN 0.162 nan 8.150 nan 0.000 0.444 324 T N 0.482 115.085 114.554 0.082 0.000 2.737 324 T HA -0.065 4.283 4.350 -0.004 0.000 0.265 324 T C 1.814 176.650 174.700 0.226 0.000 1.038 324 T CA 1.428 63.608 62.100 0.133 0.000 1.144 324 T CB -0.426 68.535 68.868 0.156 0.000 0.866 324 T HN 0.403 nan 8.240 nan 0.000 0.434 325 I N 1.675 122.370 120.570 0.208 0.000 2.118 325 I HA -0.262 3.906 4.170 -0.004 0.000 0.241 325 I C 2.950 179.126 176.117 0.098 0.000 1.070 325 I CA 1.447 62.857 61.300 0.184 0.000 1.327 325 I CB -0.544 37.523 38.000 0.111 0.000 1.034 325 I HN 0.201 nan 8.210 nan 0.000 0.405 326 A N 1.243 124.098 122.820 0.058 0.000 1.972 326 A HA -0.236 4.082 4.320 -0.004 0.000 0.219 326 A C 2.249 179.850 177.584 0.029 0.000 1.169 326 A CA 2.157 54.208 52.037 0.024 0.000 0.635 326 A CB -0.516 18.494 19.000 0.016 0.000 0.810 326 A HN 0.636 nan 8.150 nan 0.000 0.446 327 K N -2.669 117.757 120.400 0.044 0.000 2.354 327 K HA 0.215 4.533 4.320 -0.004 0.000 0.194 327 K C 1.561 178.144 176.600 -0.029 0.000 1.038 327 K CA 0.166 56.454 56.287 0.001 0.000 1.052 327 K CB -0.354 32.135 32.500 -0.018 0.000 0.861 327 K HN 0.183 nan 8.250 nan 0.000 0.535 328 F N 3.067 122.955 119.950 -0.103 0.000 2.045 328 F HA -0.302 4.223 4.527 -0.004 0.000 0.297 328 F C 2.434 178.064 175.800 -0.282 0.000 1.114 328 F CA 2.109 60.025 58.000 -0.139 0.000 1.207 328 F CB -0.002 38.977 39.000 -0.034 0.000 0.964 328 F HN 0.105 nan 8.300 nan 0.000 0.486 329 Q N -0.895 118.859 119.800 -0.076 0.000 2.119 329 Q HA -0.213 4.125 4.340 -0.004 0.000 0.201 329 Q C 2.267 177.746 176.000 -0.868 0.000 0.972 329 Q CA 1.245 56.785 55.803 -0.439 0.000 0.847 329 Q CB -0.249 28.247 28.738 -0.403 0.000 0.903 329 Q HN 0.235 nan 8.270 nan 0.000 0.433 330 R N 1.123 121.285 120.500 -0.562 0.000 2.096 330 R HA -0.122 4.216 4.340 -0.004 0.000 0.235 330 R C 1.902 178.025 176.300 -0.295 0.000 1.127 330 R CA 1.324 57.191 56.100 -0.388 0.000 0.968 330 R CB 0.001 30.251 30.300 -0.083 0.000 0.861 330 R HN 0.223 nan 8.270 nan 0.000 0.440 331 E N 0.224 120.247 120.200 -0.295 0.000 2.047 331 E HA -0.158 4.189 4.350 -0.004 0.000 0.191 331 E C 2.092 178.538 176.600 -0.256 0.000 0.987 331 E CA 1.165 57.411 56.400 -0.257 0.000 0.799 331 E CB -0.277 29.237 29.700 -0.309 0.000 0.752 331 E HN 0.360 nan 8.360 nan 0.000 0.449 332 L N 0.573 121.570 121.223 -0.376 0.000 2.079 332 L HA -0.143 4.195 4.340 -0.004 0.000 0.210 332 L C 2.551 179.401 176.870 -0.032 0.000 1.081 332 L CA 1.327 56.019 54.840 -0.247 0.000 0.752 332 L CB -0.808 40.947 42.059 -0.507 0.000 0.896 332 L HN 0.207 nan 8.230 nan 0.000 0.433 333 G N -0.516 108.168 108.800 -0.193 0.000 2.422 333 G HA2 -0.239 3.719 3.960 -0.004 0.000 0.218 333 G HA3 -0.239 3.719 3.960 -0.004 0.000 0.218 333 G C 1.742 176.664 174.900 0.038 0.000 1.146 333 G CA 0.779 45.861 45.100 -0.029 0.000 0.769 333 G HN 0.482 nan 8.290 nan 0.000 0.547 334 A N 0.618 123.433 122.820 -0.009 0.000 1.969 334 A HA 0.137 4.455 4.320 -0.004 0.000 0.218 334 A C 2.393 179.979 177.584 0.003 0.000 1.169 334 A CA 1.437 53.473 52.037 -0.001 0.000 0.635 334 A CB -0.294 18.692 19.000 -0.022 0.000 0.810 334 A HN 0.394 nan 8.150 nan 0.000 0.445 335 M N -1.606 118.010 119.600 0.025 0.000 2.394 335 M HA 0.086 4.564 4.480 -0.004 0.000 0.264 335 M C 1.451 177.762 176.300 0.017 0.000 1.073 335 M CA 1.168 56.498 55.300 0.049 0.000 1.111 335 M CB -0.016 32.673 32.600 0.147 0.000 1.401 335 M HN 0.645 nan 8.290 nan 0.000 0.448 336 G N -0.549 108.254 108.800 0.004 0.000 2.159 336 G HA2 -0.207 3.751 3.960 -0.004 0.000 0.170 336 G HA3 -0.207 3.751 3.960 -0.004 0.000 0.170 336 G C -0.493 174.360 174.900 -0.078 0.000 1.007 336 G CA -0.765 44.331 45.100 -0.007 0.000 0.672 336 G HN 0.408 nan 8.290 nan 0.000 0.507 337 Y N 1.802 122.160 120.300 0.098 0.000 2.616 337 Y HA 0.404 4.953 4.550 -0.001 0.000 0.350 337 Y C 1.732 177.695 175.900 0.105 0.000 1.119 337 Y CA -0.327 57.833 58.100 0.101 0.000 1.467 337 Y CB 0.777 39.252 38.460 0.025 0.000 1.287 337 Y HN -0.052 nan 8.280 nan 0.000 0.504 338 K N 1.653 122.199 120.400 0.243 0.000 2.098 338 K HA -0.008 4.310 4.320 -0.004 0.000 0.203 338 K C -0.005 176.775 176.600 0.299 0.000 1.051 338 K CA 0.548 56.968 56.287 0.222 0.000 0.957 338 K CB 0.047 32.610 32.500 0.106 0.000 0.738 338 K HN 0.420 nan 8.250 nan 0.000 0.447 339 F N 2.569 122.622 119.950 0.173 0.000 2.388 339 F HA 0.227 4.752 4.527 -0.004 0.000 0.358 339 F C -0.513 175.415 175.800 0.213 0.000 1.122 339 F CA -0.576 57.536 58.000 0.186 0.000 1.056 339 F CB 0.792 39.886 39.000 0.155 0.000 1.155 339 F HN -0.109 nan 8.300 nan 0.000 0.461 340 Q N 6.262 125.875 119.800 -0.312 0.000 2.377 340 Q HA 0.675 5.013 4.340 -0.004 0.000 0.271 340 Q C -1.549 174.190 176.000 -0.435 0.000 1.077 340 Q CA -0.928 54.687 55.803 -0.313 0.000 0.820 340 Q CB 3.040 31.689 28.738 -0.148 0.000 1.347 340 Q HN 0.621 nan 8.270 nan 0.000 0.444 341 F N -1.645 118.002 119.950 -0.505 0.000 2.678 341 F HA 0.632 5.158 4.527 -0.002 0.000 0.308 341 F C -1.549 174.042 175.800 -0.349 0.000 1.118 341 F CA -1.272 56.433 58.000 -0.491 0.000 0.959 341 F CB 0.873 39.455 39.000 -0.698 0.000 1.305 341 F HN 0.318 nan 8.300 nan 0.000 0.443 342 I N 2.385 122.914 120.570 -0.068 0.000 2.312 342 I HA 0.229 4.397 4.170 -0.004 0.000 0.290 342 I C 1.151 177.345 176.117 0.128 0.000 1.008 342 I CA -0.430 60.843 61.300 -0.046 0.000 1.226 342 I CB 2.022 39.988 38.000 -0.056 0.000 1.371 342 I HN 0.954 nan 8.210 nan 0.000 0.468 343 T N 4.073 118.716 114.554 0.148 0.000 2.684 343 T HA -0.121 4.227 4.350 -0.004 0.000 0.267 343 T C 1.080 175.979 174.700 0.331 0.000 1.036 343 T CA 1.208 63.516 62.100 0.346 0.000 1.148 343 T CB -0.156 68.903 68.868 0.319 0.000 0.863 343 T HN 0.519 nan 8.240 nan 0.000 0.436 344 L N 0.562 121.897 121.223 0.187 0.000 3.017 344 L HA 0.566 4.904 4.340 -0.004 0.000 0.255 344 L C 2.476 179.542 176.870 0.326 0.000 1.247 344 L CA -0.084 54.873 54.840 0.196 0.000 1.038 344 L CB -0.317 41.702 42.059 -0.066 0.000 1.380 344 L HN 0.279 nan 8.230 nan 0.000 0.548 345 A N 0.950 123.920 122.820 0.250 0.000 1.877 345 A HA -0.110 4.207 4.320 -0.004 0.000 0.216 345 A C 2.341 180.060 177.584 0.225 0.000 1.186 345 A CA 1.963 54.122 52.037 0.204 0.000 0.620 345 A CB -0.824 18.250 19.000 0.122 0.000 0.822 345 A HN 0.460 nan 8.150 nan 0.000 0.443 346 G N -1.241 107.694 108.800 0.226 0.000 2.442 346 G HA2 -0.251 3.706 3.960 -0.004 0.000 0.219 346 G HA3 -0.251 3.706 3.960 -0.004 0.000 0.219 346 G C 1.472 176.500 174.900 0.215 0.000 1.141 346 G CA 1.222 46.442 45.100 0.200 0.000 0.763 346 G HN 0.543 nan 8.290 nan 0.000 0.554 347 F N 0.988 121.010 119.950 0.120 0.000 2.084 347 F HA -0.054 4.470 4.527 -0.004 0.000 0.296 347 F C 2.721 178.532 175.800 0.019 0.000 1.111 347 F CA 1.907 59.951 58.000 0.074 0.000 1.224 347 F CB -0.286 38.760 39.000 0.076 0.000 0.991 347 F HN 0.186 nan 8.300 nan 0.000 0.471 348 H N -0.651 118.499 119.070 0.135 0.000 2.389 348 H HA -0.134 4.418 4.556 -0.006 0.000 0.299 348 H C 2.111 177.442 175.328 0.004 0.000 1.081 348 H CA 1.648 57.703 56.048 0.012 0.000 1.345 348 H CB -0.401 29.420 29.762 0.098 0.000 1.393 348 H HN 0.323 nan 8.280 nan 0.000 0.520 349 Q N 1.399 121.291 119.800 0.154 0.000 2.046 349 Q HA -0.085 4.253 4.340 -0.004 0.000 0.200 349 Q C 2.544 178.594 176.000 0.084 0.000 0.975 349 Q CA 1.074 56.956 55.803 0.132 0.000 0.836 349 Q CB -0.719 28.084 28.738 0.107 0.000 0.896 349 Q HN 0.477 nan 8.270 nan 0.000 0.428 350 L N 0.252 121.488 121.223 0.021 0.000 1.971 350 L HA -0.257 4.081 4.340 -0.004 0.000 0.215 350 L C 1.896 178.731 176.870 -0.058 0.000 1.072 350 L CA 1.947 56.775 54.840 -0.019 0.000 0.758 350 L CB -0.466 41.575 42.059 -0.029 0.000 0.889 350 L HN 0.320 nan 8.230 nan 0.000 0.433 351 N N -1.266 117.335 118.700 -0.166 0.000 2.142 351 N HA -0.238 4.499 4.740 -0.004 0.000 0.186 351 N C 1.812 177.329 175.510 0.010 0.000 1.023 351 N CA 1.609 54.562 53.050 -0.161 0.000 0.852 351 N CB -0.342 37.889 38.487 -0.427 0.000 0.998 351 N HN 0.430 nan 8.380 nan 0.000 0.424 352 Y N 1.931 122.203 120.300 -0.047 0.000 2.089 352 Y HA -0.104 4.445 4.550 -0.003 0.000 0.282 352 Y C 2.484 178.429 175.900 0.075 0.000 1.139 352 Y CA 1.864 59.982 58.100 0.031 0.000 1.123 352 Y CB -0.918 37.556 38.460 0.024 0.000 0.980 352 Y HN -0.029 nan 8.280 nan 0.000 0.493 353 G N 0.365 109.106 108.800 -0.099 0.000 2.529 353 G HA2 -0.371 3.587 3.960 -0.004 0.000 0.219 353 G HA3 -0.371 3.587 3.960 -0.004 0.000 0.219 353 G C 1.622 176.427 174.900 -0.159 0.000 1.177 353 G CA 1.513 46.514 45.100 -0.165 0.000 0.773 353 G HN 0.451 nan 8.290 nan 0.000 0.573 354 M N -0.363 119.191 119.600 -0.076 0.000 2.200 354 M HA 0.216 4.694 4.480 -0.004 0.000 0.265 354 M C 2.075 178.348 176.300 -0.046 0.000 1.066 354 M CA 0.753 56.018 55.300 -0.057 0.000 1.127 354 M CB -0.697 31.885 32.600 -0.030 0.000 1.379 354 M HN 0.239 nan 8.290 nan 0.000 0.420 355 F N 0.684 120.547 119.950 -0.144 0.000 2.102 355 F HA -0.192 4.335 4.527 0.000 0.000 0.298 355 F C 2.069 177.777 175.800 -0.152 0.000 1.105 355 F CA 1.771 59.701 58.000 -0.116 0.000 1.239 355 F CB -0.175 38.778 39.000 -0.078 0.000 0.991 355 F HN 0.138 nan 8.300 nan 0.000 0.474 356 E N 0.306 120.417 120.200 -0.149 0.000 2.072 356 E HA -0.188 4.159 4.350 -0.004 0.000 0.191 356 E C 2.216 178.702 176.600 -0.189 0.000 0.985 356 E CA 1.062 57.330 56.400 -0.220 0.000 0.801 356 E CB -0.927 28.544 29.700 -0.382 0.000 0.750 356 E HN 0.413 nan 8.360 nan 0.000 0.452 357 L N 1.065 122.188 121.223 -0.167 0.000 2.042 357 L HA -0.148 4.190 4.340 -0.004 0.000 0.210 357 L C 2.171 178.993 176.870 -0.079 0.000 1.076 357 L CA 2.214 56.992 54.840 -0.104 0.000 0.749 357 L CB -0.710 41.292 42.059 -0.093 0.000 0.893 357 L HN 0.053 nan 8.230 nan 0.000 0.432 358 A N -1.013 121.724 122.820 -0.139 0.000 1.929 358 A HA -0.177 4.141 4.320 -0.004 0.000 0.216 358 A C 2.390 179.894 177.584 -0.132 0.000 1.176 358 A CA 1.420 53.392 52.037 -0.107 0.000 0.628 358 A CB -0.495 18.411 19.000 -0.156 0.000 0.816 358 A HN 0.422 nan 8.150 nan 0.000 0.444 359 R N -0.066 120.256 120.500 -0.296 0.000 2.070 359 R HA -0.067 4.270 4.340 -0.004 0.000 0.233 359 R C 2.245 178.478 176.300 -0.112 0.000 1.137 359 R CA 1.909 57.840 56.100 -0.281 0.000 0.945 359 R CB -1.224 28.851 30.300 -0.374 0.000 0.845 359 R HN 0.416 nan 8.270 nan 0.000 0.430 360 G N -1.208 107.553 108.800 -0.066 0.000 2.422 360 G HA2 -0.328 3.630 3.960 -0.004 0.000 0.218 360 G HA3 -0.328 3.630 3.960 -0.004 0.000 0.218 360 G C 1.497 176.426 174.900 0.048 0.000 1.146 360 G CA 0.933 46.028 45.100 -0.008 0.000 0.769 360 G HN 0.492 nan 8.290 nan 0.000 0.547 361 Y N 0.998 121.257 120.300 -0.068 0.000 2.200 361 Y HA -0.026 4.522 4.550 -0.004 0.000 0.290 361 Y C 2.848 178.715 175.900 -0.054 0.000 1.137 361 Y CA 1.971 60.044 58.100 -0.046 0.000 1.163 361 Y CB 0.014 38.448 38.460 -0.044 0.000 0.988 361 Y HN 0.118 nan 8.280 nan 0.000 0.518 362 K N 0.112 120.484 120.400 -0.046 0.000 2.097 362 K HA -0.250 4.067 4.320 -0.004 0.000 0.206 362 K C 1.548 178.072 176.600 -0.126 0.000 1.049 362 K CA 2.090 58.303 56.287 -0.124 0.000 0.933 362 K CB -0.296 32.156 32.500 -0.080 0.000 0.717 362 K HN 0.446 nan 8.250 nan 0.000 0.442 363 D N -0.020 120.328 120.400 -0.087 0.000 2.110 363 D HA -0.106 4.532 4.640 -0.004 0.000 0.202 363 D C 1.374 177.630 176.300 -0.073 0.000 0.975 363 D CA 1.048 55.008 54.000 -0.067 0.000 0.839 363 D CB 0.230 41.004 40.800 -0.042 0.000 0.996 363 D HN 0.268 nan 8.370 nan 0.000 0.464 364 R N -0.817 119.643 120.500 -0.066 0.000 2.600 364 R HA 0.310 4.647 4.340 -0.004 0.000 0.392 364 R C 0.272 176.535 176.300 -0.061 0.000 1.032 364 R CA -0.342 55.726 56.100 -0.053 0.000 1.139 364 R CB 0.249 30.539 30.300 -0.018 0.000 1.400 364 R HN -0.092 nan 8.270 nan 0.000 0.566 365 Q N 0.215 119.920 119.800 -0.159 0.000 2.049 365 Q HA -0.280 4.058 4.340 -0.004 0.000 0.409 365 Q C 1.112 177.157 176.000 0.075 0.000 0.726 365 Q CA 2.402 58.058 55.803 -0.246 0.000 0.896 365 Q CB -1.174 27.422 28.738 -0.238 0.000 3.134 365 Q HN 0.199 nan 8.270 nan 0.000 0.836 366 M N -0.273 119.380 119.600 0.088 0.000 2.358 366 M HA 0.004 4.482 4.480 -0.004 0.000 0.264 366 M C 1.958 178.353 176.300 0.159 0.000 1.064 366 M CA 1.964 57.368 55.300 0.173 0.000 1.093 366 M CB -1.572 31.098 32.600 0.115 0.000 1.401 366 M HN 0.579 nan 8.290 nan 0.000 0.440 367 A N 0.132 123.008 122.820 0.094 0.000 1.902 367 A HA -0.007 4.311 4.320 -0.004 0.000 0.217 367 A C 2.452 180.079 177.584 0.072 0.000 1.181 367 A CA 2.017 54.094 52.037 0.067 0.000 0.623 367 A CB -0.866 18.154 19.000 0.034 0.000 0.818 367 A HN 0.455 nan 8.150 nan 0.000 0.443 368 A N -1.574 121.304 122.820 0.098 0.000 1.902 368 A HA -0.138 4.180 4.320 -0.004 0.000 0.217 368 A C 2.170 179.804 177.584 0.084 0.000 1.181 368 A CA 1.729 53.819 52.037 0.088 0.000 0.623 368 A CB -0.817 18.258 19.000 0.124 0.000 0.818 368 A HN 0.726 nan 8.150 nan 0.000 0.443 369 Y N 0.399 120.732 120.300 0.054 0.000 2.242 369 Y HA -0.121 4.427 4.550 -0.004 0.000 0.291 369 Y C 2.899 178.795 175.900 -0.008 0.000 1.137 369 Y CA 1.520 59.621 58.100 0.002 0.000 1.181 369 Y CB -0.426 38.033 38.460 -0.002 0.000 0.989 369 Y HN 0.311 nan 8.280 nan 0.000 0.527 370 S N -0.093 115.612 115.700 0.008 0.000 2.370 370 S HA -0.232 4.235 4.470 -0.004 0.000 0.226 370 S C 1.831 176.362 174.600 -0.114 0.000 1.033 370 S CA 1.754 59.928 58.200 -0.045 0.000 1.011 370 S CB -0.330 62.904 63.200 0.056 0.000 0.852 370 S HN 0.677 nan 8.310 nan 0.000 0.457 371 E N 0.437 120.586 120.200 -0.085 0.000 2.058 371 E HA -0.186 4.161 4.350 -0.004 0.000 0.194 371 E C 2.050 178.558 176.600 -0.153 0.000 0.997 371 E CA 1.467 57.817 56.400 -0.084 0.000 0.801 371 E CB -0.321 29.350 29.700 -0.049 0.000 0.746 371 E HN 0.414 nan 8.360 nan 0.000 0.450 372 L N 1.299 122.373 121.223 -0.248 0.000 2.017 372 L HA -0.242 4.096 4.340 -0.004 0.000 0.208 372 L C 2.328 178.971 176.870 -0.378 0.000 1.073 372 L CA 1.951 56.604 54.840 -0.312 0.000 0.745 372 L CB -0.597 41.236 42.059 -0.376 0.000 0.894 372 L HN 0.100 nan 8.230 nan 0.000 0.432 373 Q N -1.508 117.978 119.800 -0.523 0.000 2.119 373 Q HA -0.216 4.121 4.340 -0.004 0.000 0.201 373 Q C 2.108 177.870 176.000 -0.396 0.000 0.972 373 Q CA 1.385 56.867 55.803 -0.535 0.000 0.847 373 Q CB -0.001 28.438 28.738 -0.498 0.000 0.903 373 Q HN 0.575 nan 8.270 nan 0.000 0.433 374 Q N -0.153 119.574 119.800 -0.122 0.000 2.119 374 Q HA -0.091 4.247 4.340 -0.004 0.000 0.201 374 Q C 1.980 177.992 176.000 0.020 0.000 0.972 374 Q CA 1.374 57.225 55.803 0.080 0.000 0.847 374 Q CB -0.444 28.338 28.738 0.074 0.000 0.903 374 Q HN 0.470 nan 8.270 nan 0.000 0.433 375 A N 1.263 124.036 122.820 -0.079 0.000 1.883 375 A HA -0.228 4.089 4.320 -0.004 0.000 0.217 375 A C 2.020 179.533 177.584 -0.119 0.000 1.186 375 A CA 1.681 53.664 52.037 -0.091 0.000 0.624 375 A CB -0.488 18.437 19.000 -0.124 0.000 0.822 375 A HN 0.415 nan 8.150 nan 0.000 0.444 376 E N -1.199 118.886 120.200 -0.192 0.000 2.077 376 E HA -0.170 4.178 4.350 -0.004 0.000 0.193 376 E C 1.725 178.334 176.600 0.015 0.000 0.989 376 E CA 1.231 57.538 56.400 -0.154 0.000 0.800 376 E CB -0.298 29.311 29.700 -0.152 0.000 0.746 376 E HN 0.651 nan 8.360 nan 0.000 0.452 377 F N 0.958 120.943 119.950 0.059 0.000 2.102 377 F HA -0.155 4.370 4.527 -0.004 0.000 0.298 377 F C 2.473 178.302 175.800 0.049 0.000 1.105 377 F CA 1.061 59.097 58.000 0.061 0.000 1.239 377 F CB -1.033 37.985 39.000 0.030 0.000 0.991 377 F HN -0.007 nan 8.300 nan 0.000 0.474 378 A N -0.200 122.741 122.820 0.201 0.000 1.978 378 A HA -0.042 4.276 4.320 -0.004 0.000 0.220 378 A C 2.347 179.978 177.584 0.078 0.000 1.170 378 A CA 1.707 53.809 52.037 0.107 0.000 0.636 378 A CB -1.189 17.844 19.000 0.055 0.000 0.810 378 A HN 0.297 nan 8.150 nan 0.000 0.448 379 A N -0.638 122.217 122.820 0.059 0.000 2.119 379 A HA 0.008 4.326 4.320 -0.004 0.000 0.216 379 A C 1.736 179.418 177.584 0.162 0.000 1.152 379 A CA 1.051 53.109 52.037 0.036 0.000 0.708 379 A CB -0.370 18.530 19.000 -0.166 0.000 0.805 379 A HN 0.618 nan 8.150 nan 0.000 0.460 380 E N -0.011 120.323 120.200 0.223 0.000 2.209 380 E HA -0.184 4.163 4.350 -0.004 0.000 0.196 380 E C 2.134 178.819 176.600 0.142 0.000 0.993 380 E CA 0.897 57.428 56.400 0.219 0.000 0.819 380 E CB -0.205 29.628 29.700 0.222 0.000 0.745 380 E HN 0.664 nan 8.360 nan 0.000 0.477 381 A N 1.222 124.108 122.820 0.110 0.000 2.015 381 A HA -0.154 4.163 4.320 -0.004 0.000 0.219 381 A C 1.392 179.015 177.584 0.066 0.000 1.163 381 A CA 1.211 53.292 52.037 0.074 0.000 0.646 381 A CB 0.056 19.090 19.000 0.056 0.000 0.806 381 A HN 0.072 nan 8.150 nan 0.000 0.448 382 D N -1.470 118.976 120.400 0.076 0.000 2.342 382 D HA 0.303 4.941 4.640 -0.004 0.000 0.221 382 D C 1.241 177.592 176.300 0.084 0.000 1.101 382 D CA 0.977 55.015 54.000 0.063 0.000 0.837 382 D CB 0.372 41.199 40.800 0.045 0.000 0.938 382 D HN 0.562 nan 8.370 nan 0.000 0.508 383 G N 0.774 109.639 108.800 0.108 0.000 2.179 383 G HA2 -0.289 3.669 3.960 -0.004 0.000 0.220 383 G HA3 -0.289 3.669 3.960 -0.004 0.000 0.220 383 G C 0.139 175.133 174.900 0.157 0.000 0.990 383 G CA -0.442 44.722 45.100 0.108 0.000 0.646 383 G HN 0.337 nan 8.290 nan 0.000 0.517 384 Y N 2.656 122.985 120.300 0.048 0.000 2.717 384 Y HA 0.361 4.909 4.550 -0.004 0.000 0.330 384 Y C 1.751 177.688 175.900 0.062 0.000 1.217 384 Y CA 1.557 59.688 58.100 0.050 0.000 1.506 384 Y CB 1.071 39.551 38.460 0.033 0.000 1.268 384 Y HN 0.328 nan 8.280 nan 0.000 0.561 385 T N 0.676 114.981 114.554 -0.415 0.000 3.058 385 T HA 0.316 4.664 4.350 -0.004 0.000 0.278 385 T C 1.326 175.766 174.700 -0.435 0.000 0.974 385 T CA 0.206 62.132 62.100 -0.290 0.000 0.893 385 T CB -0.040 68.765 68.868 -0.105 0.000 1.138 385 T HN 0.569 nan 8.240 nan 0.000 0.529 386 A N 2.227 124.491 122.820 -0.928 0.000 2.168 386 A HA 0.104 4.421 4.320 -0.004 0.000 0.215 386 A C 2.442 179.869 177.584 -0.262 0.000 1.152 386 A CA 1.463 53.176 52.037 -0.540 0.000 0.716 386 A CB -1.188 17.537 19.000 -0.459 0.000 0.794 386 A HN 0.670 nan 8.150 nan 0.000 0.465 387 T N -1.240 113.159 114.554 -0.259 0.000 2.788 387 T HA -0.114 4.234 4.350 -0.004 0.000 0.268 387 T C 1.247 175.978 174.700 0.052 0.000 1.044 387 T CA 1.220 63.287 62.100 -0.054 0.000 1.139 387 T CB -0.279 68.580 68.868 -0.015 0.000 0.867 387 T HN 0.292 nan 8.240 nan 0.000 0.454 388 K N 1.362 121.778 120.400 0.025 0.000 2.743 388 K HA 0.086 4.404 4.320 -0.004 0.000 0.219 388 K C 0.996 177.634 176.600 0.063 0.000 1.003 388 K CA 0.620 56.946 56.287 0.065 0.000 1.156 388 K CB -1.032 31.484 32.500 0.028 0.000 0.932 388 K HN 0.702 nan 8.250 nan 0.000 0.490 389 H N 1.425 120.467 119.070 -0.046 0.000 1.453 389 H HA -0.372 4.182 4.556 -0.004 0.000 0.090 389 H C 1.112 176.429 175.328 -0.018 0.000 0.620 389 H CA 3.042 59.077 56.048 -0.023 0.000 1.901 389 H CB -0.664 29.102 29.762 0.007 0.000 2.257 389 H HN 0.383 nan 8.280 nan 0.000 0.961 390 Q N -0.143 119.394 119.800 -0.439 0.000 2.376 390 Q HA 0.144 4.481 4.340 -0.004 0.000 0.206 390 Q C 2.627 178.537 176.000 -0.151 0.000 0.921 390 Q CA 0.512 56.071 55.803 -0.407 0.000 0.911 390 Q CB 0.162 28.594 28.738 -0.510 0.000 1.032 390 Q HN 0.497 nan 8.270 nan 0.000 0.510 391 R N 0.779 121.226 120.500 -0.089 0.000 2.073 391 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 391 R C 1.564 177.831 176.300 -0.054 0.000 1.134 391 R CA 1.116 57.191 56.100 -0.041 0.000 0.952 391 R CB 0.143 30.430 30.300 -0.021 0.000 0.850 391 R HN 0.156 nan 8.270 nan 0.000 0.433 392 E N -0.001 120.157 120.200 -0.071 0.000 2.273 392 E HA -0.161 4.186 4.350 -0.004 0.000 0.198 392 E C 1.583 178.129 176.600 -0.089 0.000 1.002 392 E CA 0.979 57.325 56.400 -0.089 0.000 0.828 392 E CB 0.113 29.763 29.700 -0.084 0.000 0.747 392 E HN 0.186 nan 8.360 nan 0.000 0.491 393 V N -1.258 118.617 119.914 -0.064 0.000 3.661 393 V HA 0.166 4.284 4.120 -0.004 0.000 0.271 393 V C 1.151 177.256 176.094 0.017 0.000 1.315 393 V CA 0.912 63.187 62.300 -0.043 0.000 1.072 393 V CB 0.879 32.671 31.823 -0.051 0.000 0.830 393 V HN 0.394 nan 8.190 nan 0.000 0.443 394 G N -0.413 108.417 108.800 0.050 0.000 2.154 394 G HA2 -0.241 3.717 3.960 -0.004 0.000 0.186 394 G HA3 -0.241 3.717 3.960 -0.004 0.000 0.186 394 G C 0.686 175.775 174.900 0.314 0.000 1.000 394 G CA 0.542 45.768 45.100 0.210 0.000 0.664 394 G HN 0.349 nan 8.290 nan 0.000 0.513 395 T N 0.485 115.119 114.554 0.133 0.000 2.684 395 T HA 0.009 4.356 4.350 -0.004 0.000 0.267 395 T C 2.573 177.343 174.700 0.116 0.000 1.036 395 T CA 2.298 64.459 62.100 0.100 0.000 1.148 395 T CB -0.525 68.335 68.868 -0.014 0.000 0.863 395 T HN 0.958 nan 8.240 nan 0.000 0.436 396 G N 0.100 108.949 108.800 0.081 0.000 2.418 396 G HA2 -0.255 3.703 3.960 -0.004 0.000 0.217 396 G HA3 -0.255 3.703 3.960 -0.004 0.000 0.217 396 G C 1.387 176.328 174.900 0.068 0.000 1.158 396 G CA 0.854 45.990 45.100 0.059 0.000 0.771 396 G HN 0.552 nan 8.290 nan 0.000 0.545 397 Y N 0.673 120.966 120.300 -0.012 0.000 2.128 397 Y HA -0.079 4.469 4.550 -0.004 0.000 0.284 397 Y C 2.303 178.117 175.900 -0.143 0.000 1.154 397 Y CA 1.620 59.658 58.100 -0.104 0.000 1.149 397 Y CB -0.382 37.973 38.460 -0.175 0.000 0.976 397 Y HN 0.167 nan 8.280 nan 0.000 0.505 398 F N 0.413 120.293 119.950 -0.117 0.000 2.325 398 F HA -0.122 4.403 4.527 -0.004 0.000 0.299 398 F C 2.091 177.792 175.800 -0.164 0.000 1.090 398 F CA 1.315 59.204 58.000 -0.185 0.000 1.392 398 F CB -0.313 38.671 39.000 -0.026 0.000 1.053 398 F HN 0.065 nan 8.300 nan 0.000 0.521 399 D N 0.226 120.651 120.400 0.041 0.000 2.117 399 D HA -0.168 4.469 4.640 -0.004 0.000 0.197 399 D C 2.348 178.604 176.300 -0.074 0.000 0.987 399 D CA 1.407 55.402 54.000 -0.008 0.000 0.829 399 D CB -0.465 40.337 40.800 0.002 0.000 0.961 399 D HN 0.243 nan 8.370 nan 0.000 0.460 400 A N 0.417 123.150 122.820 -0.145 0.000 1.930 400 A HA -0.102 4.215 4.320 -0.004 0.000 0.217 400 A C 2.510 179.961 177.584 -0.223 0.000 1.175 400 A CA 0.977 52.909 52.037 -0.175 0.000 0.627 400 A CB -0.584 18.302 19.000 -0.189 0.000 0.815 400 A HN 0.139 nan 8.150 nan 0.000 0.443 401 V N 0.141 119.847 119.914 -0.346 0.000 2.295 401 V HA -0.236 3.882 4.120 -0.004 0.000 0.246 401 V C 2.796 178.813 176.094 -0.128 0.000 1.049 401 V CA 2.357 64.484 62.300 -0.289 0.000 1.024 401 V CB -0.942 30.646 31.823 -0.390 0.000 0.648 401 V HN 0.577 nan 8.190 nan 0.000 0.447 402 S N 0.088 115.743 115.700 -0.075 0.000 2.359 402 S HA -0.179 4.288 4.470 -0.004 0.000 0.224 402 S C 1.979 176.557 174.600 -0.037 0.000 1.035 402 S CA 1.407 59.590 58.200 -0.029 0.000 1.018 402 S CB -0.460 62.737 63.200 -0.005 0.000 0.876 402 S HN 0.383 nan 8.310 nan 0.000 0.448 403 L N 1.491 122.684 121.223 -0.050 0.000 2.042 403 L HA -0.146 4.192 4.340 -0.004 0.000 0.210 403 L C 2.644 179.489 176.870 -0.042 0.000 1.076 403 L CA 2.044 56.859 54.840 -0.041 0.000 0.749 403 L CB -1.455 40.577 42.059 -0.045 0.000 0.893 403 L HN 0.374 nan 8.230 nan 0.000 0.432 404 A N -0.271 122.515 122.820 -0.058 0.000 1.972 404 A HA -0.197 4.120 4.320 -0.004 0.000 0.219 404 A C 2.136 179.698 177.584 -0.036 0.000 1.169 404 A CA 1.613 53.620 52.037 -0.050 0.000 0.635 404 A CB -0.435 18.524 19.000 -0.067 0.000 0.810 404 A HN 0.490 nan 8.150 nan 0.000 0.446 405 I N -0.376 120.173 120.570 -0.034 0.000 2.333 405 I HA -0.126 4.042 4.170 -0.004 0.000 0.246 405 I C 2.598 178.705 176.117 -0.016 0.000 1.106 405 I CA 1.505 62.792 61.300 -0.022 0.000 1.411 405 I CB -0.460 37.530 38.000 -0.016 0.000 1.082 405 I HN 0.526 nan 8.210 nan 0.000 0.420 406 T N -0.855 113.689 114.554 -0.016 0.000 3.259 406 T HA 0.256 4.604 4.350 -0.004 0.000 0.190 406 T C 1.234 175.926 174.700 -0.012 0.000 0.797 406 T CA 0.291 62.384 62.100 -0.012 0.000 2.302 406 T CB -1.194 67.667 68.868 -0.011 0.000 1.952 406 T HN 0.235 nan 8.240 nan 0.000 0.414 407 G N 0.000 108.792 108.800 -0.013 0.000 5.446 407 G HA2 0.000 3.958 3.960 -0.004 0.000 0.244 407 G HA3 0.000 3.958 3.960 -0.004 0.000 0.244 407 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 407 G HN 0.000 nan 8.290 nan 0.000 0.925