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 3ezs_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXTFEPYPFE RLRALLKEIT PKKRGLDLGI GEPQFETPKF IQDALKNHTH DATA SEQUENCE SLNIYPKSAF EESLRAAQRG FFKRRFKIEL KENELISTLG SREVLFNFPS DATA SEQUENCE FVLFDYQNPT IAYPNPFYQI YEGAAKFIKA KSLLXPLTKE NDFTPSLNEK DATA SEQUENCE ELQEVDLVIL NSPNNPTGRT LSLEELISWV KLALKHDFIL INDECYSEIY DATA SEQUENCE ENTPPPSLLE ACXLAGNEAF KNVLVIHSLS KRSSAPGLRS GFIAGDSRLL DATA SEQUENCE EKYKAFRAYL GYTSANAIQK ASEAAWLDDR HAEFFRNIYA NNLKLARKIF DATA SEQUENCE KNTLIYPYSF YVYLPVQNGE NFAKTLYQNE GIITLPALYL GRNRIGADYV DATA SEQUENCE RLALVYDTPL LEKPLEIIET YREN 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 0 G C 0.000 174.849 174.900 -0.086 0.000 0.946 0 G CA 0.000 45.087 45.100 -0.023 0.000 0.502 3 F N 2.439 122.382 119.950 -0.012 0.000 2.307 3 F HA 0.393 4.921 4.527 0.003 0.000 0.369 3 F C 0.877 176.601 175.800 -0.126 0.000 1.076 3 F CA -1.087 56.880 58.000 -0.054 0.000 1.149 3 F CB 0.753 39.717 39.000 -0.060 0.000 1.410 3 F HN 0.335 nan 8.300 nan 0.000 0.481 4 E N 4.078 124.294 120.200 0.027 0.000 2.383 4 E HA 0.183 4.535 4.350 0.003 0.000 0.264 4 E C -2.162 174.289 176.600 -0.248 0.000 1.050 4 E CA -1.583 54.776 56.400 -0.068 0.000 0.896 4 E CB 0.403 30.094 29.700 -0.015 0.000 0.982 4 E HN 0.218 nan 8.360 nan 0.000 0.424 5 P HA 0.038 nan 4.420 nan 0.000 0.272 5 P C -0.738 176.287 177.300 -0.457 0.000 1.223 5 P CA 0.122 62.922 63.100 -0.501 0.000 0.784 5 P CB 0.211 31.697 31.700 -0.356 0.000 0.923 6 Y N 1.315 121.463 120.300 -0.253 0.000 2.300 6 Y HA 0.176 4.728 4.550 0.003 0.000 0.328 6 Y C -0.934 174.815 175.900 -0.252 0.000 1.270 6 Y CA -2.270 55.704 58.100 -0.210 0.000 1.352 6 Y CB -1.160 37.183 38.460 -0.195 0.000 1.286 6 Y HN 0.332 nan 8.280 nan 0.000 0.536 7 P HA -0.243 nan 4.420 nan 0.000 0.216 7 P C 1.476 178.800 177.300 0.040 0.000 1.153 7 P CA 1.904 65.038 63.100 0.057 0.000 0.858 7 P CB -0.186 31.611 31.700 0.163 0.000 0.789 8 F N 0.338 120.330 119.950 0.070 0.000 2.269 8 F HA -0.065 4.464 4.527 0.003 0.000 0.301 8 F C 1.673 177.474 175.800 0.001 0.000 1.082 8 F CA 1.081 59.105 58.000 0.041 0.000 1.360 8 F CB -1.365 37.660 39.000 0.043 0.000 1.041 8 F HN -0.056 nan 8.300 nan 0.000 0.512 9 E N 0.772 120.534 120.200 -0.730 0.000 2.107 9 E HA -0.109 4.243 4.350 0.003 0.000 0.191 9 E C 2.241 178.624 176.600 -0.362 0.000 0.982 9 E CA 0.915 56.986 56.400 -0.548 0.000 0.809 9 E CB -0.193 29.149 29.700 -0.596 0.000 0.756 9 E HN 0.494 nan 8.360 nan 0.000 0.459 10 R N 0.406 120.635 120.500 -0.451 0.000 2.096 10 R HA -0.115 4.227 4.340 0.003 0.000 0.235 10 R C 2.391 178.366 176.300 -0.542 0.000 1.127 10 R CA 0.735 56.436 56.100 -0.665 0.000 0.968 10 R CB -0.284 29.297 30.300 -1.198 0.000 0.861 10 R HN 0.110 nan 8.270 nan 0.000 0.440 11 L N 1.157 122.222 121.223 -0.264 0.000 2.044 11 L HA -0.089 4.253 4.340 0.003 0.000 0.205 11 L C 2.424 179.276 176.870 -0.029 0.000 1.075 11 L CA 1.645 56.504 54.840 0.032 0.000 0.747 11 L CB -0.473 41.666 42.059 0.134 0.000 0.903 11 L HN -0.030 nan 8.230 nan 0.000 0.435 12 R N -0.522 119.953 120.500 -0.042 0.000 2.091 12 R HA -0.193 4.149 4.340 0.003 0.000 0.238 12 R C 2.145 178.415 176.300 -0.052 0.000 1.136 12 R CA 1.607 57.688 56.100 -0.032 0.000 0.959 12 R CB -0.414 29.892 30.300 0.010 0.000 0.856 12 R HN 0.514 nan 8.270 nan 0.000 0.437 13 A N 0.866 123.634 122.820 -0.087 0.000 1.902 13 A HA -0.162 4.160 4.320 0.003 0.000 0.217 13 A C 2.043 179.607 177.584 -0.034 0.000 1.181 13 A CA 1.275 53.268 52.037 -0.072 0.000 0.623 13 A CB -0.606 18.325 19.000 -0.115 0.000 0.818 13 A HN 0.398 nan 8.150 nan 0.000 0.443 14 L N -0.422 120.790 121.223 -0.018 0.000 2.046 14 L HA -0.062 4.280 4.340 0.003 0.000 0.208 14 L C 1.920 178.805 176.870 0.025 0.000 1.077 14 L CA 1.768 56.635 54.840 0.045 0.000 0.747 14 L CB -0.250 41.896 42.059 0.145 0.000 0.896 14 L HN 0.397 nan 8.230 nan 0.000 0.432 15 L N -1.252 119.959 121.223 -0.021 0.000 2.607 15 L HA 0.030 4.372 4.340 0.003 0.000 0.228 15 L C 2.229 179.122 176.870 0.039 0.000 1.123 15 L CA 0.082 54.901 54.840 -0.035 0.000 0.890 15 L CB -0.446 41.425 42.059 -0.313 0.000 1.103 15 L HN 0.241 nan 8.230 nan 0.000 0.468 16 K N 1.430 121.844 120.400 0.022 0.000 2.113 16 K HA -0.206 4.116 4.320 0.003 0.000 0.208 16 K C 1.389 178.023 176.600 0.057 0.000 1.047 16 K CA 1.608 57.917 56.287 0.037 0.000 0.928 16 K CB 0.119 32.628 32.500 0.015 0.000 0.716 16 K HN 0.384 nan 8.250 nan 0.000 0.446 17 E N 0.043 120.276 120.200 0.054 0.000 2.494 17 E HA 0.062 4.414 4.350 0.003 0.000 0.193 17 E C -0.230 176.411 176.600 0.068 0.000 1.074 17 E CA 0.008 56.439 56.400 0.052 0.000 0.867 17 E CB 0.236 29.959 29.700 0.038 0.000 0.924 17 E HN 0.317 nan 8.360 nan 0.000 0.502 18 I N 0.807 121.446 120.570 0.114 0.000 2.441 18 I HA 0.168 4.340 4.170 0.003 0.000 0.295 18 I C -0.113 176.071 176.117 0.113 0.000 0.994 18 I CA -0.518 60.858 61.300 0.128 0.000 1.144 18 I CB 2.078 40.211 38.000 0.222 0.000 1.314 18 I HN -0.234 nan 8.210 nan 0.000 0.445 19 T N 6.644 121.205 114.554 0.011 0.000 2.788 19 T HA 0.345 4.697 4.350 0.003 0.000 0.296 19 T C -2.448 172.158 174.700 -0.157 0.000 1.009 19 T CA -1.315 60.758 62.100 -0.045 0.000 0.949 19 T CB 1.088 69.942 68.868 -0.024 0.000 0.946 19 T HN 0.259 nan 8.240 nan 0.000 0.453 20 P HA 0.217 nan 4.420 nan 0.000 0.268 20 P C 0.531 177.703 177.300 -0.214 0.000 1.204 20 P CA -0.329 62.525 63.100 -0.409 0.000 0.768 20 P CB 0.803 32.140 31.700 -0.606 0.000 0.842 21 K N 1.407 121.707 120.400 -0.168 0.000 2.366 21 K HA 0.029 4.351 4.320 0.003 0.000 0.198 21 K C 0.492 177.039 176.600 -0.089 0.000 1.044 21 K CA 0.972 57.199 56.287 -0.100 0.000 0.973 21 K CB 0.097 32.556 32.500 -0.069 0.000 0.767 21 K HN 0.436 nan 8.250 nan 0.000 0.475 22 K N 0.404 120.734 120.400 -0.115 0.000 2.480 22 K HA 0.324 4.646 4.320 0.003 0.000 0.258 22 K C -1.011 175.525 176.600 -0.107 0.000 0.990 22 K CA -1.126 55.108 56.287 -0.088 0.000 0.857 22 K CB 2.020 34.480 32.500 -0.065 0.000 1.384 22 K HN -0.232 nan 8.250 nan 0.000 0.446 23 R N 0.358 120.816 120.500 -0.071 0.000 2.297 23 R HA 0.526 4.868 4.340 0.003 0.000 0.308 23 R C -0.628 175.641 176.300 -0.051 0.000 1.029 23 R CA 0.017 56.081 56.100 -0.059 0.000 0.929 23 R CB 0.944 31.221 30.300 -0.039 0.000 1.046 23 R HN 0.762 nan 8.270 nan 0.000 0.461 24 G N 2.816 111.591 108.800 -0.041 0.000 2.708 24 G HA2 0.405 4.367 3.960 0.003 0.000 0.289 24 G HA3 0.405 4.367 3.960 0.003 0.000 0.289 24 G C -1.265 173.615 174.900 -0.033 0.000 1.416 24 G CA -0.970 44.106 45.100 -0.039 0.000 0.829 24 G HN 0.496 nan 8.290 nan 0.000 0.480 25 L N 0.633 121.812 121.223 -0.074 0.000 2.439 25 L HA 0.219 4.561 4.340 0.003 0.000 0.269 25 L C -0.173 176.694 176.870 -0.007 0.000 1.179 25 L CA -0.486 54.275 54.840 -0.133 0.000 0.828 25 L CB 1.006 42.877 42.059 -0.313 0.000 1.106 25 L HN 0.431 nan 8.230 nan 0.000 0.467 26 D N 3.367 123.801 120.400 0.057 0.000 2.411 26 D HA 0.200 4.842 4.640 0.003 0.000 0.225 26 D C 0.218 176.649 176.300 0.219 0.000 1.156 26 D CA -0.029 54.056 54.000 0.142 0.000 0.874 26 D CB 0.768 41.658 40.800 0.150 0.000 1.034 26 D HN 0.335 nan 8.370 nan 0.000 0.502 27 L N 3.053 124.380 121.223 0.174 0.000 2.872 27 L HA 0.333 4.674 4.340 0.003 0.000 0.245 27 L C 1.902 178.876 176.870 0.173 0.000 1.211 27 L CA -0.353 54.608 54.840 0.203 0.000 1.013 27 L CB 0.802 42.973 42.059 0.187 0.000 1.326 27 L HN 0.420 nan 8.230 nan 0.000 0.525 28 G N 0.517 109.403 108.800 0.143 0.000 2.518 28 G HA2 -0.069 3.893 3.960 0.003 0.000 0.213 28 G HA3 -0.069 3.893 3.960 0.003 0.000 0.213 28 G C 0.602 175.589 174.900 0.144 0.000 1.226 28 G CA -0.108 45.072 45.100 0.134 0.000 0.822 28 G HN 0.108 nan 8.290 nan 0.000 0.546 29 I N 2.584 123.217 120.570 0.105 0.000 2.587 29 I HA 0.414 4.586 4.170 0.003 0.000 0.284 29 I C 1.177 177.349 176.117 0.091 0.000 1.134 29 I CA -1.158 60.191 61.300 0.082 0.000 1.410 29 I CB 0.908 38.910 38.000 0.004 0.000 1.392 29 I HN 0.020 nan 8.210 nan 0.000 0.545 30 G N 7.283 116.205 108.800 0.202 0.000 3.401 30 G HA2 0.188 4.150 3.960 0.003 0.000 0.251 30 G HA3 0.188 4.150 3.960 0.003 0.000 0.251 30 G C -0.114 174.890 174.900 0.175 0.000 0.960 30 G CA -0.282 45.017 45.100 0.331 0.000 1.900 30 G HN 0.718 nan 8.290 nan 0.000 0.645 31 E N 0.831 120.994 120.200 -0.061 0.000 2.279 31 E HA 0.373 4.725 4.350 0.003 0.000 0.252 31 E C -2.241 174.180 176.600 -0.299 0.000 0.894 31 E CA -1.703 54.623 56.400 -0.122 0.000 0.785 31 E CB 2.533 32.171 29.700 -0.104 0.000 1.237 31 E HN 0.288 nan 8.360 nan 0.000 0.418 32 P HA -0.125 nan 4.420 nan 0.000 0.263 32 P C -0.321 176.620 177.300 -0.598 0.000 1.162 32 P CA 0.505 63.334 63.100 -0.453 0.000 0.758 32 P CB 0.333 31.935 31.700 -0.163 0.000 0.773 33 Q N 1.525 120.705 119.800 -1.033 0.000 2.553 33 Q HA 0.343 4.685 4.340 0.003 0.000 0.395 33 Q C -1.019 174.506 176.000 -0.792 0.000 0.971 33 Q CA 0.221 55.528 55.803 -0.827 0.000 1.090 33 Q CB 0.062 28.294 28.738 -0.844 0.000 1.328 33 Q HN 0.565 nan 8.270 nan 0.000 0.413 34 F N -0.080 119.782 119.950 -0.146 0.000 2.593 34 F HA 0.389 4.918 4.527 0.003 0.000 0.320 34 F C 0.882 176.651 175.800 -0.052 0.000 1.060 34 F CA -1.279 56.683 58.000 -0.062 0.000 0.940 34 F CB 1.013 39.963 39.000 -0.084 0.000 1.268 34 F HN -0.154 nan 8.300 nan 0.000 0.475 35 E N 0.356 120.707 120.200 0.252 0.000 2.373 35 E HA 0.186 4.538 4.350 0.003 0.000 0.263 35 E C -0.417 176.270 176.600 0.146 0.000 1.073 35 E CA -0.084 56.400 56.400 0.139 0.000 0.894 35 E CB 0.779 30.551 29.700 0.121 0.000 1.008 35 E HN 0.463 nan 8.360 nan 0.000 0.420 36 T N 4.223 118.809 114.554 0.053 0.000 2.870 36 T HA 0.186 4.538 4.350 0.003 0.000 0.300 36 T C -2.203 172.509 174.700 0.020 0.000 0.989 36 T CA -1.064 61.047 62.100 0.019 0.000 1.139 36 T CB 0.414 69.246 68.868 -0.061 0.000 0.920 36 T HN 0.134 nan 8.240 nan 0.000 0.537 37 P HA 0.038 nan 4.420 nan 0.000 0.264 37 P C 0.957 178.178 177.300 -0.130 0.000 1.183 37 P CA -0.141 62.942 63.100 -0.028 0.000 0.763 37 P CB 0.566 32.239 31.700 -0.046 0.000 0.807 38 K N 3.152 123.536 120.400 -0.027 0.000 2.059 38 K HA -0.213 4.109 4.320 0.003 0.000 0.212 38 K C 1.786 178.374 176.600 -0.020 0.000 1.050 38 K CA 1.926 58.203 56.287 -0.017 0.000 0.927 38 K CB -0.501 32.013 32.500 0.023 0.000 0.714 38 K HN 0.542 nan 8.250 nan 0.000 0.447 39 F N -0.033 119.871 119.950 -0.077 0.000 2.216 39 F HA -0.108 4.421 4.527 0.003 0.000 0.300 39 F C 1.701 177.461 175.800 -0.067 0.000 1.085 39 F CA 0.888 58.847 58.000 -0.067 0.000 1.326 39 F CB -0.547 38.405 39.000 -0.079 0.000 1.027 39 F HN -0.072 nan 8.300 nan 0.000 0.497 40 I N 0.627 120.625 120.570 -0.954 0.000 2.202 40 I HA -0.238 3.934 4.170 0.003 0.000 0.242 40 I C 2.600 178.534 176.117 -0.305 0.000 1.091 40 I CA 1.389 62.250 61.300 -0.732 0.000 1.368 40 I CB -0.677 36.840 38.000 -0.805 0.000 1.058 40 I HN 0.246 nan 8.210 nan 0.000 0.410 41 Q N 0.496 120.161 119.800 -0.224 0.000 2.084 41 Q HA -0.228 4.114 4.340 0.003 0.000 0.202 41 Q C 1.751 177.718 176.000 -0.055 0.000 0.978 41 Q CA 1.536 57.272 55.803 -0.111 0.000 0.844 41 Q CB -0.184 28.506 28.738 -0.080 0.000 0.898 41 Q HN 0.479 nan 8.270 nan 0.000 0.426 42 D N 0.500 120.880 120.400 -0.033 0.000 2.144 42 D HA -0.109 4.533 4.640 0.003 0.000 0.199 42 D C 1.760 178.092 176.300 0.054 0.000 0.984 42 D CA 1.210 55.222 54.000 0.019 0.000 0.834 42 D CB -0.161 40.667 40.800 0.047 0.000 0.955 42 D HN 0.252 nan 8.370 nan 0.000 0.465 43 A N 0.786 123.633 122.820 0.046 0.000 1.902 43 A HA -0.149 4.173 4.320 0.003 0.000 0.217 43 A C 2.122 179.783 177.584 0.129 0.000 1.181 43 A CA 1.013 53.116 52.037 0.110 0.000 0.623 43 A CB -0.679 18.341 19.000 0.034 0.000 0.818 43 A HN 0.248 nan 8.150 nan 0.000 0.443 44 L N 0.016 121.258 121.223 0.033 0.000 2.017 44 L HA -0.145 4.197 4.340 0.003 0.000 0.208 44 L C 2.195 179.098 176.870 0.055 0.000 1.073 44 L CA 2.315 57.172 54.840 0.028 0.000 0.745 44 L CB -0.686 41.361 42.059 -0.019 0.000 0.894 44 L HN 0.356 nan 8.230 nan 0.000 0.432 45 K N -0.412 120.011 120.400 0.039 0.000 2.063 45 K HA -0.144 4.178 4.320 0.003 0.000 0.208 45 K C 1.613 178.241 176.600 0.047 0.000 1.048 45 K CA 1.528 57.834 56.287 0.032 0.000 0.928 45 K CB -0.367 32.144 32.500 0.019 0.000 0.713 45 K HN 0.399 nan 8.250 nan 0.000 0.442 46 N N 0.296 119.037 118.700 0.068 0.000 2.521 46 N HA -0.071 4.671 4.740 0.003 0.000 0.188 46 N C 0.476 175.913 175.510 -0.121 0.000 1.146 46 N CA 0.796 53.846 53.050 -0.001 0.000 0.893 46 N CB 0.161 38.645 38.487 -0.005 0.000 0.975 46 N HN 0.341 nan 8.380 nan 0.000 0.451 47 H N -1.082 118.017 119.070 0.049 0.000 2.567 47 H HA 0.134 4.692 4.556 0.003 0.000 0.267 47 H C 1.122 176.300 175.328 -0.251 0.000 1.148 47 H CA 0.233 56.237 56.048 -0.074 0.000 1.031 47 H CB 0.492 30.206 29.762 -0.080 0.000 1.691 47 H HN 0.225 nan 8.280 nan 0.000 0.588 48 T N -1.305 113.240 114.554 -0.014 0.000 2.881 48 T HA -0.219 4.132 4.350 0.003 0.000 0.270 48 T C 1.884 176.547 174.700 -0.061 0.000 1.068 48 T CA 1.601 63.681 62.100 -0.033 0.000 1.131 48 T CB -0.587 68.289 68.868 0.013 0.000 0.871 48 T HN 0.630 nan 8.240 nan 0.000 0.479 49 H N 2.034 121.112 119.070 0.012 0.000 2.457 49 H HA 0.001 4.559 4.556 0.003 0.000 0.297 49 H C 2.068 177.410 175.328 0.023 0.000 1.092 49 H CA 1.287 57.340 56.048 0.009 0.000 1.309 49 H CB -0.897 28.862 29.762 -0.006 0.000 1.382 49 H HN 0.565 nan 8.280 nan 0.000 0.535 50 S N 0.505 115.944 115.700 -0.435 0.000 2.660 50 S HA 0.048 4.520 4.470 0.003 0.000 0.223 50 S C 1.657 176.204 174.600 -0.089 0.000 0.963 50 S CA 0.093 58.173 58.200 -0.200 0.000 0.932 50 S CB -0.555 62.506 63.200 -0.232 0.000 0.775 50 S HN 0.468 nan 8.310 nan 0.000 0.531 51 L N 2.140 123.321 121.223 -0.071 0.000 2.265 51 L HA -0.090 4.252 4.340 0.003 0.000 0.215 51 L C 2.267 179.116 176.870 -0.034 0.000 1.117 51 L CA 1.090 55.898 54.840 -0.052 0.000 0.782 51 L CB -0.641 41.395 42.059 -0.039 0.000 0.914 51 L HN 0.545 nan 8.230 nan 0.000 0.441 52 N N -0.093 118.602 118.700 -0.008 0.000 2.461 52 N HA -0.041 4.701 4.740 0.003 0.000 0.188 52 N C 0.332 175.855 175.510 0.023 0.000 1.134 52 N CA 0.336 53.392 53.050 0.011 0.000 0.878 52 N CB 0.046 38.550 38.487 0.027 0.000 0.972 52 N HN 0.105 nan 8.380 nan 0.000 0.456 53 I N 1.403 121.980 120.570 0.011 0.000 2.359 53 I HA 0.169 4.340 4.170 0.003 0.000 0.294 53 I C -0.357 175.779 176.117 0.032 0.000 0.987 53 I CA -1.371 59.950 61.300 0.035 0.000 1.225 53 I CB 0.168 38.183 38.000 0.025 0.000 1.366 53 I HN -0.041 nan 8.210 nan 0.000 0.466 54 Y N 8.651 128.927 120.300 -0.040 0.000 2.537 54 Y HA 0.236 4.788 4.550 0.003 0.000 0.339 54 Y C -1.781 174.074 175.900 -0.075 0.000 1.066 54 Y CA -1.536 56.529 58.100 -0.057 0.000 1.357 54 Y CB 0.242 38.669 38.460 -0.054 0.000 1.175 54 Y HN 0.414 nan 8.280 nan 0.000 0.525 55 P HA 0.129 nan 4.420 nan 0.000 0.272 55 P C -1.198 176.085 177.300 -0.029 0.000 1.223 55 P CA -0.327 62.718 63.100 -0.090 0.000 0.784 55 P CB 0.724 32.296 31.700 -0.213 0.000 0.923 56 K N 0.487 120.839 120.400 -0.079 0.000 2.218 56 K HA 0.140 4.461 4.320 0.003 0.000 0.276 56 K C 1.430 177.910 176.600 -0.200 0.000 1.022 56 K CA -0.164 56.076 56.287 -0.078 0.000 0.946 56 K CB 0.425 32.898 32.500 -0.046 0.000 1.000 56 K HN 0.440 nan 8.250 nan 0.000 0.468 57 S N 1.219 116.835 115.700 -0.139 0.000 2.419 57 S HA -0.170 4.301 4.470 0.003 0.000 0.233 57 S C 1.826 176.370 174.600 -0.092 0.000 1.016 57 S CA 0.973 59.075 58.200 -0.163 0.000 0.974 57 S CB -0.213 62.925 63.200 -0.103 0.000 0.786 57 S HN 0.657 nan 8.310 nan 0.000 0.492 58 A N 0.217 123.029 122.820 -0.013 0.000 2.208 58 A HA 0.514 4.836 4.320 0.003 0.000 0.209 58 A C 0.466 178.241 177.584 0.318 0.000 1.161 58 A CA -0.273 51.841 52.037 0.130 0.000 0.782 58 A CB -0.855 18.181 19.000 0.061 0.000 0.816 58 A HN 0.483 nan 8.150 nan 0.000 0.477 59 F N -1.583 118.367 119.950 0.000 0.000 2.183 59 F HA -0.159 4.370 4.527 0.003 0.000 0.318 59 F C 0.244 176.044 175.800 -0.000 0.000 0.914 59 F CA 0.259 58.262 58.000 0.006 0.000 0.912 59 F CB -0.509 38.499 39.000 0.013 0.000 4.135 59 F HN 0.190 nan 8.300 nan 0.000 0.137 60 E N 1.514 121.832 120.200 0.197 0.000 2.392 60 E HA 0.015 4.366 4.350 0.003 0.000 0.264 60 E C 1.091 177.741 176.600 0.083 0.000 1.024 60 E CA -0.094 56.367 56.400 0.103 0.000 0.903 60 E CB 0.570 30.317 29.700 0.078 0.000 0.963 60 E HN 0.409 nan 8.360 nan 0.000 0.432 61 E N 1.321 121.551 120.200 0.051 0.000 2.130 61 E HA -0.180 4.172 4.350 0.003 0.000 0.196 61 E C 1.820 178.432 176.600 0.020 0.000 0.998 61 E CA 1.564 57.981 56.400 0.029 0.000 0.806 61 E CB -0.113 29.601 29.700 0.023 0.000 0.738 61 E HN 0.553 nan 8.360 nan 0.000 0.459 62 S N 0.763 116.481 115.700 0.030 0.000 2.383 62 S HA -0.143 4.329 4.470 0.003 0.000 0.227 62 S C 2.073 176.689 174.600 0.027 0.000 1.026 62 S CA 0.965 59.182 58.200 0.028 0.000 0.981 62 S CB -0.404 62.816 63.200 0.033 0.000 0.818 62 S HN 0.181 nan 8.310 nan 0.000 0.472 63 L N 2.233 123.478 121.223 0.037 0.000 2.027 63 L HA 0.078 4.420 4.340 0.003 0.000 0.206 63 L C 2.583 179.412 176.870 -0.068 0.000 1.074 63 L CA 1.528 56.384 54.840 0.027 0.000 0.745 63 L CB -0.695 41.408 42.059 0.073 0.000 0.898 63 L HN 0.198 nan 8.230 nan 0.000 0.433 64 R N -0.152 120.306 120.500 -0.071 0.000 2.083 64 R HA -0.153 4.188 4.340 0.003 0.000 0.237 64 R C 2.257 178.460 176.300 -0.163 0.000 1.137 64 R CA 1.469 57.483 56.100 -0.144 0.000 0.951 64 R CB -0.987 29.264 30.300 -0.082 0.000 0.851 64 R HN 0.514 nan 8.270 nan 0.000 0.434 65 A N 1.571 124.341 122.820 -0.084 0.000 1.902 65 A HA -0.107 4.215 4.320 0.003 0.000 0.217 65 A C 2.453 180.005 177.584 -0.053 0.000 1.181 65 A CA 1.694 53.694 52.037 -0.061 0.000 0.623 65 A CB -0.696 18.294 19.000 -0.017 0.000 0.818 65 A HN 0.415 nan 8.150 nan 0.000 0.443 66 A N -0.786 122.017 122.820 -0.027 0.000 1.933 66 A HA -0.211 4.111 4.320 0.003 0.000 0.218 66 A C 2.121 179.684 177.584 -0.035 0.000 1.175 66 A CA 1.673 53.733 52.037 0.038 0.000 0.628 66 A CB -0.528 18.546 19.000 0.124 0.000 0.814 66 A HN 0.670 nan 8.150 nan 0.000 0.444 67 Q N -0.794 118.829 119.800 -0.295 0.000 2.119 67 Q HA -0.112 4.230 4.340 0.003 0.000 0.201 67 Q C 2.358 178.077 176.000 -0.468 0.000 0.972 67 Q CA 1.230 56.636 55.803 -0.662 0.000 0.847 67 Q CB -0.153 27.962 28.738 -1.038 0.000 0.903 67 Q HN 0.611 nan 8.270 nan 0.000 0.433 68 R N -0.064 120.231 120.500 -0.341 0.000 2.081 68 R HA -0.095 4.247 4.340 0.003 0.000 0.235 68 R C 2.380 178.655 176.300 -0.042 0.000 1.131 68 R CA 1.219 57.190 56.100 -0.215 0.000 0.960 68 R CB -0.559 29.641 30.300 -0.168 0.000 0.856 68 R HN 0.311 nan 8.270 nan 0.000 0.436 69 G N 1.089 109.889 108.800 -0.001 0.000 2.440 69 G HA2 -0.319 3.643 3.960 0.003 0.000 0.218 69 G HA3 -0.319 3.643 3.960 0.003 0.000 0.218 69 G C 1.244 176.208 174.900 0.106 0.000 1.154 69 G CA 0.590 45.726 45.100 0.059 0.000 0.767 69 G HN 0.299 nan 8.290 nan 0.000 0.552 70 F N 0.768 120.748 119.950 0.049 0.000 2.091 70 F HA -0.054 4.475 4.527 0.004 0.000 0.299 70 F C 2.167 178.027 175.800 0.100 0.000 1.103 70 F CA 1.573 59.648 58.000 0.125 0.000 1.228 70 F CB -0.498 38.660 39.000 0.263 0.000 0.984 70 F HN 0.125 nan 8.300 nan 0.000 0.477 71 F N 1.130 120.921 119.950 -0.265 0.000 2.171 71 F HA -0.151 4.378 4.527 0.003 0.000 0.300 71 F C 2.571 178.290 175.800 -0.135 0.000 1.090 71 F CA 2.106 59.980 58.000 -0.210 0.000 1.293 71 F CB -0.502 38.427 39.000 -0.118 0.000 1.013 71 F HN -0.018 nan 8.300 nan 0.000 0.486 72 K N 0.158 120.585 120.400 0.044 0.000 2.002 72 K HA -0.182 4.140 4.320 0.003 0.000 0.209 72 K C 2.305 178.847 176.600 -0.097 0.000 1.048 72 K CA 1.481 57.777 56.287 0.016 0.000 0.930 72 K CB -0.158 32.364 32.500 0.036 0.000 0.714 72 K HN 0.158 nan 8.250 nan 0.000 0.438 73 R N -0.020 120.400 120.500 -0.134 0.000 2.091 73 R HA -0.152 4.190 4.340 0.003 0.000 0.238 73 R C 2.517 178.642 176.300 -0.292 0.000 1.136 73 R CA 1.573 57.583 56.100 -0.151 0.000 0.959 73 R CB -0.240 30.010 30.300 -0.084 0.000 0.856 73 R HN 0.099 nan 8.270 nan 0.000 0.437 74 R N 0.206 120.361 120.500 -0.575 0.000 2.080 74 R HA -0.015 4.327 4.340 0.003 0.000 0.222 74 R C 1.036 176.739 176.300 -0.995 0.000 1.107 74 R CA 1.464 57.025 56.100 -0.900 0.000 0.980 74 R CB -0.012 29.375 30.300 -1.521 0.000 0.879 74 R HN 0.119 nan 8.270 nan 0.000 0.439 75 F N 0.841 120.491 119.950 -0.500 0.000 2.682 75 F HA 0.375 4.904 4.527 0.003 0.000 0.308 75 F C 0.171 175.854 175.800 -0.196 0.000 1.093 75 F CA -0.437 57.318 58.000 -0.407 0.000 1.244 75 F CB 0.620 39.178 39.000 -0.736 0.000 1.052 75 F HN -0.177 nan 8.300 nan 0.000 0.573 76 K N 0.582 120.961 120.400 -0.035 0.000 3.160 76 K HA -0.199 4.123 4.320 0.003 0.000 0.280 76 K C -0.440 176.218 176.600 0.098 0.000 1.154 76 K CA 0.546 56.847 56.287 0.023 0.000 0.822 76 K CB -2.456 30.055 32.500 0.019 0.000 1.239 76 K HN 0.391 nan 8.250 nan 0.000 0.489 77 I N 0.577 121.248 120.570 0.169 0.000 2.474 77 I HA 0.165 4.337 4.170 0.003 0.000 0.294 77 I C 0.339 176.598 176.117 0.237 0.000 1.005 77 I CA -0.690 60.762 61.300 0.254 0.000 1.113 77 I CB 2.013 40.259 38.000 0.410 0.000 1.289 77 I HN 0.017 nan 8.210 nan 0.000 0.436 78 E N 6.966 127.267 120.200 0.169 0.000 2.028 78 E HA 0.376 4.728 4.350 0.003 0.000 0.266 78 E C -1.071 175.592 176.600 0.104 0.000 0.962 78 E CA -0.540 55.928 56.400 0.112 0.000 0.784 78 E CB 0.713 30.457 29.700 0.073 0.000 1.114 78 E HN 0.471 nan 8.360 nan 0.000 0.414 79 L N 4.218 125.473 121.223 0.052 0.000 2.416 79 L HA 0.194 4.536 4.340 0.003 0.000 0.272 79 L C 0.731 177.597 176.870 -0.006 0.000 1.161 79 L CA 0.022 54.855 54.840 -0.011 0.000 0.845 79 L CB 0.540 42.470 42.059 -0.215 0.000 1.119 79 L HN 0.417 nan 8.230 nan 0.000 0.464 80 K N 2.103 122.519 120.400 0.027 0.000 2.138 80 K HA 0.099 4.421 4.320 0.003 0.000 0.251 80 K C 0.845 177.435 176.600 -0.016 0.000 1.015 80 K CA -0.522 55.773 56.287 0.014 0.000 0.917 80 K CB 0.815 33.335 32.500 0.033 0.000 1.021 80 K HN 0.522 nan 8.250 nan 0.000 0.485 81 E N 0.968 121.160 120.200 -0.013 0.000 2.160 81 E HA -0.207 4.145 4.350 0.003 0.000 0.195 81 E C 0.962 177.552 176.600 -0.017 0.000 0.991 81 E CA 1.283 57.669 56.400 -0.023 0.000 0.810 81 E CB -0.056 29.638 29.700 -0.011 0.000 0.742 81 E HN 0.492 nan 8.360 nan 0.000 0.466 82 N N 0.375 119.078 118.700 0.005 0.000 2.314 82 N HA -0.045 4.697 4.740 0.003 0.000 0.200 82 N C 0.430 175.956 175.510 0.027 0.000 1.135 82 N CA 0.290 53.353 53.050 0.022 0.000 0.835 82 N CB 0.242 38.752 38.487 0.039 0.000 0.989 82 N HN 0.151 nan 8.380 nan 0.000 0.478 83 E N -0.020 120.180 120.200 -0.001 0.000 2.501 83 E HA 0.266 4.618 4.350 0.003 0.000 0.200 83 E C -0.574 175.953 176.600 -0.122 0.000 1.016 83 E CA -0.123 56.266 56.400 -0.017 0.000 0.921 83 E CB 0.638 30.361 29.700 0.038 0.000 1.034 83 E HN 0.262 nan 8.360 nan 0.000 0.468 84 L N 0.909 122.062 121.223 -0.117 0.000 2.505 84 L HA 0.483 4.825 4.340 0.003 0.000 0.266 84 L C -1.724 175.094 176.870 -0.087 0.000 0.954 84 L CA -0.548 54.191 54.840 -0.169 0.000 0.852 84 L CB 1.656 43.508 42.059 -0.344 0.000 1.282 84 L HN -0.098 nan 8.230 nan 0.000 0.403 85 I N 3.175 123.735 120.570 -0.017 0.000 2.433 85 I HA 0.337 4.509 4.170 0.003 0.000 0.292 85 I C 0.014 176.135 176.117 0.007 0.000 1.001 85 I CA -0.463 60.852 61.300 0.025 0.000 1.119 85 I CB 2.206 40.270 38.000 0.108 0.000 1.289 85 I HN 0.567 nan 8.210 nan 0.000 0.438 86 S N 3.912 119.574 115.700 -0.062 0.000 2.545 86 S HA 0.525 4.997 4.470 0.003 0.000 0.275 86 S C -0.104 174.295 174.600 -0.335 0.000 1.299 86 S CA -0.348 57.694 58.200 -0.264 0.000 1.048 86 S CB 0.507 63.434 63.200 -0.455 0.000 0.938 86 S HN 0.747 nan 8.310 nan 0.000 0.496 87 T N 1.900 116.234 114.554 -0.366 0.000 2.887 87 T HA 0.536 4.888 4.350 0.003 0.000 0.292 87 T C -0.490 174.128 174.700 -0.137 0.000 1.087 87 T CA -0.852 61.162 62.100 -0.143 0.000 1.009 87 T CB 0.919 69.785 68.868 -0.003 0.000 1.203 87 T HN 0.339 nan 8.240 nan 0.000 0.518 88 L N 2.234 123.521 121.223 0.107 0.000 2.480 88 L HA 0.572 4.914 4.340 0.003 0.000 0.243 88 L C 0.982 177.902 176.870 0.083 0.000 1.315 88 L CA 1.443 56.397 54.840 0.189 0.000 1.231 88 L CB -1.220 41.029 42.059 0.316 0.000 1.444 88 L HN 1.379 nan 8.230 nan 0.000 0.409 89 G N 0.850 109.679 108.800 0.049 0.000 2.760 89 G HA2 -0.263 3.698 3.960 0.003 0.000 0.246 89 G HA3 -0.263 3.698 3.960 0.003 0.000 0.246 89 G C 0.508 175.419 174.900 0.018 0.000 1.359 89 G CA -0.052 45.070 45.100 0.037 0.000 0.861 89 G HN 0.708 nan 8.290 nan 0.000 0.541 90 S N -0.875 114.836 115.700 0.019 0.000 2.483 90 S HA 0.094 4.566 4.470 0.003 0.000 0.221 90 S C 2.038 176.694 174.600 0.094 0.000 1.030 90 S CA 1.122 59.338 58.200 0.028 0.000 0.925 90 S CB 0.106 63.304 63.200 -0.003 0.000 0.795 90 S HN 0.899 nan 8.310 nan 0.000 0.511 91 R N 2.028 122.599 120.500 0.117 0.000 2.080 91 R HA -0.215 4.127 4.340 0.003 0.000 0.236 91 R C 2.315 178.701 176.300 0.143 0.000 1.137 91 R CA 2.251 58.451 56.100 0.166 0.000 0.943 91 R CB -0.380 30.003 30.300 0.138 0.000 0.846 91 R HN 0.734 nan 8.270 nan 0.000 0.431 92 E N -0.366 119.873 120.200 0.065 0.000 2.110 92 E HA -0.132 4.220 4.350 0.003 0.000 0.193 92 E C 1.837 178.489 176.600 0.086 0.000 0.988 92 E CA 1.591 57.997 56.400 0.010 0.000 0.804 92 E CB -0.503 28.950 29.700 -0.412 0.000 0.745 92 E HN 0.186 nan 8.360 nan 0.000 0.458 93 V N 1.239 121.196 119.914 0.072 0.000 2.307 93 V HA -0.219 3.902 4.120 0.003 0.000 0.245 93 V C 2.488 178.704 176.094 0.204 0.000 1.045 93 V CA 1.718 64.120 62.300 0.170 0.000 1.024 93 V CB -0.647 31.236 31.823 0.099 0.000 0.651 93 V HN 0.263 nan 8.190 nan 0.000 0.449 94 L N -1.249 120.083 121.223 0.181 0.000 2.131 94 L HA -0.165 4.176 4.340 0.003 0.000 0.210 94 L C 2.333 179.348 176.870 0.242 0.000 1.092 94 L CA 1.652 56.613 54.840 0.201 0.000 0.759 94 L CB -0.495 41.728 42.059 0.274 0.000 0.903 94 L HN 0.371 nan 8.230 nan 0.000 0.435 95 F N 1.791 121.824 119.950 0.138 0.000 2.219 95 F HA -0.133 4.396 4.527 0.003 0.000 0.294 95 F C 2.211 178.156 175.800 0.241 0.000 1.086 95 F CA 1.631 59.716 58.000 0.143 0.000 1.330 95 F CB -0.128 38.926 39.000 0.091 0.000 1.047 95 F HN 0.238 nan 8.300 nan 0.000 0.495 96 N N -0.944 117.928 118.700 0.286 0.000 2.356 96 N HA -0.099 4.643 4.740 0.003 0.000 0.178 96 N C 1.586 177.327 175.510 0.385 0.000 1.075 96 N CA 0.575 53.837 53.050 0.354 0.000 0.889 96 N CB -1.346 37.513 38.487 0.620 0.000 0.999 96 N HN 0.279 nan 8.380 nan 0.000 0.464 97 F N 2.009 122.055 119.950 0.160 0.000 2.102 97 F HA 0.105 4.634 4.527 0.003 0.000 0.298 97 F C -0.893 174.922 175.800 0.026 0.000 1.105 97 F CA 0.899 58.898 58.000 -0.001 0.000 1.239 97 F CB -0.931 37.939 39.000 -0.217 0.000 0.991 97 F HN 0.024 nan 8.300 nan 0.000 0.474 98 P HA -0.182 nan 4.420 nan 0.000 0.216 98 P C 1.932 179.116 177.300 -0.195 0.000 1.150 98 P CA 2.384 65.410 63.100 -0.123 0.000 0.837 98 P CB -0.348 31.305 31.700 -0.077 0.000 0.786 99 S N -1.361 114.285 115.700 -0.090 0.000 2.402 99 S HA -0.185 4.287 4.470 0.003 0.000 0.229 99 S C 1.882 176.410 174.600 -0.119 0.000 1.021 99 S CA 0.701 58.856 58.200 -0.075 0.000 0.974 99 S CB -1.713 61.514 63.200 0.047 0.000 0.800 99 S HN 0.091 nan 8.310 nan 0.000 0.484 100 F N 4.108 123.832 119.950 -0.378 0.000 2.060 100 F HA -0.051 4.478 4.527 0.003 0.000 0.295 100 F C 2.301 177.804 175.800 -0.495 0.000 1.120 100 F CA 1.780 59.380 58.000 -0.667 0.000 1.205 100 F CB -0.840 37.761 39.000 -0.664 0.000 0.986 100 F HN 0.131 nan 8.300 nan 0.000 0.470 101 V N -0.165 119.137 119.914 -1.019 0.000 2.515 101 V HA -0.151 3.971 4.120 0.003 0.000 0.250 101 V C 1.825 177.546 176.094 -0.621 0.000 1.058 101 V CA 1.868 63.584 62.300 -0.975 0.000 1.064 101 V CB -1.161 30.231 31.823 -0.719 0.000 0.675 101 V HN 0.447 nan 8.190 nan 0.000 0.461 102 L N -1.338 119.554 121.223 -0.552 0.000 2.685 102 L HA 0.302 4.644 4.340 0.003 0.000 0.233 102 L C 1.938 178.676 176.870 -0.220 0.000 1.173 102 L CA 0.071 54.536 54.840 -0.626 0.000 0.961 102 L CB -0.370 41.300 42.059 -0.649 0.000 1.217 102 L HN 0.274 nan 8.230 nan 0.000 0.478 103 F N 1.676 121.438 119.950 -0.313 0.000 2.115 103 F HA -0.289 4.239 4.527 0.003 0.000 0.300 103 F C 1.749 177.485 175.800 -0.106 0.000 1.092 103 F CA 1.856 59.716 58.000 -0.233 0.000 1.245 103 F CB 0.170 38.993 39.000 -0.295 0.000 0.995 103 F HN 0.197 nan 8.300 nan 0.000 0.481 104 D N -1.566 118.824 120.400 -0.017 0.000 2.368 104 D HA 0.002 4.644 4.640 0.003 0.000 0.218 104 D C -0.505 175.783 176.300 -0.020 0.000 1.112 104 D CA 0.053 53.994 54.000 -0.098 0.000 0.834 104 D CB -0.183 40.615 40.800 -0.002 0.000 0.953 104 D HN 0.163 nan 8.370 nan 0.000 0.505 105 Y N 1.391 121.578 120.300 -0.189 0.000 2.309 105 Y HA 0.123 4.674 4.550 0.003 0.000 0.327 105 Y C 1.010 176.823 175.900 -0.146 0.000 1.172 105 Y CA -0.354 57.661 58.100 -0.142 0.000 1.280 105 Y CB 0.732 39.118 38.460 -0.124 0.000 1.234 105 Y HN -0.335 nan 8.280 nan 0.000 0.512 106 Q N 1.826 121.633 119.800 0.011 0.000 2.279 106 Q HA 0.215 4.557 4.340 0.003 0.000 0.256 106 Q C -0.164 175.839 176.000 0.006 0.000 0.937 106 Q CA -0.825 54.963 55.803 -0.026 0.000 0.933 106 Q CB 0.211 28.916 28.738 -0.054 0.000 1.189 106 Q HN 0.872 nan 8.270 nan 0.000 0.417 107 N N 0.642 119.332 118.700 -0.016 0.000 2.667 107 N HA -0.152 4.590 4.740 0.003 0.000 0.263 107 N C -2.519 172.995 175.510 0.007 0.000 1.038 107 N CA 0.099 53.139 53.050 -0.015 0.000 0.749 107 N CB -0.758 37.719 38.487 -0.017 0.000 0.892 107 N HN 0.491 nan 8.380 nan 0.000 0.546 108 P HA 0.127 nan 4.420 nan 0.000 0.274 108 P C -0.425 176.849 177.300 -0.043 0.000 1.231 108 P CA 0.198 63.291 63.100 -0.012 0.000 0.790 108 P CB 1.008 32.642 31.700 -0.110 0.000 0.951 109 T N 2.634 117.159 114.554 -0.049 0.000 2.840 109 T HA 0.556 4.907 4.350 0.003 0.000 0.287 109 T C 0.114 174.764 174.700 -0.084 0.000 0.991 109 T CA -0.313 61.750 62.100 -0.062 0.000 0.964 109 T CB 0.493 69.326 68.868 -0.059 0.000 0.954 109 T HN 0.224 nan 8.240 nan 0.000 0.438 110 I N 2.323 122.854 120.570 -0.066 0.000 2.493 110 I HA 0.724 4.896 4.170 0.003 0.000 0.298 110 I C 0.075 176.155 176.117 -0.061 0.000 0.998 110 I CA -1.140 60.134 61.300 -0.044 0.000 1.137 110 I CB 1.766 39.782 38.000 0.026 0.000 1.310 110 I HN 0.655 nan 8.210 nan 0.000 0.445 111 A N 6.085 128.847 122.820 -0.096 0.000 2.330 111 A HA 0.880 5.202 4.320 0.003 0.000 0.327 111 A C -1.319 176.216 177.584 -0.082 0.000 1.155 111 A CA -0.333 51.597 52.037 -0.178 0.000 0.803 111 A CB 0.912 19.789 19.000 -0.205 0.000 1.208 111 A HN 0.698 nan 8.150 nan 0.000 0.477 112 Y N -0.362 119.820 120.300 -0.197 0.000 2.624 112 Y HA 0.765 5.316 4.550 0.003 0.000 0.334 112 Y C -3.266 172.575 175.900 -0.099 0.000 1.155 112 Y CA -2.949 55.029 58.100 -0.203 0.000 1.046 112 Y CB 0.360 38.677 38.460 -0.238 0.000 1.316 112 Y HN 0.446 nan 8.280 nan 0.000 0.457 113 P HA 0.252 nan 4.420 nan 0.000 0.274 113 P C -1.136 176.337 177.300 0.289 0.000 1.256 113 P CA -0.258 62.927 63.100 0.141 0.000 0.795 113 P CB 0.662 32.449 31.700 0.144 0.000 1.038 114 N N 0.100 118.949 118.700 0.249 0.000 2.480 114 N HA 0.364 5.106 4.740 0.003 0.000 0.289 114 N C -2.908 172.722 175.510 0.200 0.000 1.073 114 N CA -2.493 50.771 53.050 0.357 0.000 0.885 114 N CB 1.064 39.706 38.487 0.257 0.000 1.421 114 N HN 0.095 nan 8.380 nan 0.000 0.503 115 P HA 0.381 nan 4.420 nan 0.000 0.274 115 P C -1.070 176.367 177.300 0.228 0.000 1.256 115 P CA -0.125 63.037 63.100 0.104 0.000 0.795 115 P CB 0.428 32.113 31.700 -0.025 0.000 1.038 116 F N -3.066 116.939 119.950 0.092 0.000 2.693 116 F HA 0.468 4.997 4.527 0.003 0.000 0.309 116 F C -1.230 174.554 175.800 -0.028 0.000 1.129 116 F CA -1.731 56.324 58.000 0.091 0.000 0.948 116 F CB 0.354 39.518 39.000 0.272 0.000 1.315 116 F HN 0.148 nan 8.300 nan 0.000 0.447 117 Y N 3.589 123.774 120.300 -0.191 0.000 2.569 117 Y HA 0.179 4.731 4.550 0.003 0.000 0.332 117 Y C 1.375 177.117 175.900 -0.262 0.000 1.120 117 Y CA -0.538 57.366 58.100 -0.327 0.000 1.416 117 Y CB 0.904 39.085 38.460 -0.465 0.000 1.210 117 Y HN 0.684 nan 8.280 nan 0.000 0.528 118 Q N 4.775 124.471 119.800 -0.173 0.000 2.368 118 Q HA -0.178 4.164 4.340 0.003 0.000 0.210 118 Q C 1.988 177.897 176.000 -0.153 0.000 0.982 118 Q CA 1.048 56.842 55.803 -0.015 0.000 0.884 118 Q CB -0.299 28.451 28.738 0.019 0.000 0.933 118 Q HN 0.902 nan 8.270 nan 0.000 0.460 119 I N 0.210 120.423 120.570 -0.596 0.000 2.454 119 I HA -0.263 3.909 4.170 0.003 0.000 0.254 119 I C 1.371 177.427 176.117 -0.101 0.000 1.156 119 I CA 1.034 62.118 61.300 -0.359 0.000 1.433 119 I CB -0.243 37.431 38.000 -0.542 0.000 1.082 119 I HN 0.044 nan 8.210 nan 0.000 0.432 120 Y N 0.390 120.537 120.300 -0.255 0.000 2.224 120 Y HA -0.207 4.345 4.550 0.003 0.000 0.289 120 Y C 2.573 178.073 175.900 -0.665 0.000 1.146 120 Y CA 1.376 59.166 58.100 -0.516 0.000 1.182 120 Y CB -1.307 36.629 38.460 -0.873 0.000 0.983 120 Y HN 0.364 nan 8.280 nan 0.000 0.524 121 E N -0.147 119.857 120.200 -0.327 0.000 2.107 121 E HA -0.085 4.266 4.350 0.003 0.000 0.191 121 E C 2.561 179.202 176.600 0.068 0.000 0.982 121 E CA 0.807 57.145 56.400 -0.103 0.000 0.809 121 E CB -0.412 29.392 29.700 0.174 0.000 0.756 121 E HN 0.453 nan 8.360 nan 0.000 0.459 122 G N 0.949 109.831 108.800 0.137 0.000 2.440 122 G HA2 -0.296 3.666 3.960 0.003 0.000 0.218 122 G HA3 -0.296 3.666 3.960 0.003 0.000 0.218 122 G C 1.650 176.752 174.900 0.337 0.000 1.154 122 G CA 0.994 46.265 45.100 0.285 0.000 0.767 122 G HN 0.404 nan 8.290 nan 0.000 0.552 123 A N 1.255 124.191 122.820 0.193 0.000 1.883 123 A HA 0.182 4.504 4.320 0.003 0.000 0.217 123 A C 2.840 180.402 177.584 -0.037 0.000 1.186 123 A CA 2.525 54.519 52.037 -0.072 0.000 0.624 123 A CB -0.895 18.075 19.000 -0.050 0.000 0.822 123 A HN 0.862 nan 8.150 nan 0.000 0.444 124 A N -0.503 122.313 122.820 -0.006 0.000 1.933 124 A HA -0.147 4.174 4.320 0.003 0.000 0.218 124 A C 2.120 179.730 177.584 0.043 0.000 1.175 124 A CA 1.812 53.858 52.037 0.015 0.000 0.628 124 A CB -0.405 18.641 19.000 0.077 0.000 0.814 124 A HN 0.555 nan 8.150 nan 0.000 0.444 125 K N -1.624 118.834 120.400 0.097 0.000 2.057 125 K HA -0.094 4.228 4.320 0.003 0.000 0.206 125 K C 1.753 178.445 176.600 0.153 0.000 1.050 125 K CA 1.422 57.775 56.287 0.110 0.000 0.935 125 K CB -0.323 32.257 32.500 0.133 0.000 0.715 125 K HN 0.455 nan 8.250 nan 0.000 0.439 126 F N 1.326 121.289 119.950 0.022 0.000 2.171 126 F HA -0.147 4.382 4.527 0.003 0.000 0.300 126 F C 1.650 177.430 175.800 -0.034 0.000 1.090 126 F CA 0.926 58.937 58.000 0.019 0.000 1.293 126 F CB 0.000 38.968 39.000 -0.053 0.000 1.013 126 F HN -0.088 nan 8.300 nan 0.000 0.486 127 I N 1.023 121.510 120.570 -0.138 0.000 3.861 127 I HA 0.108 4.280 4.170 0.003 0.000 0.329 127 I C 0.444 176.466 176.117 -0.159 0.000 1.321 127 I CA 0.069 61.227 61.300 -0.238 0.000 1.126 127 I CB -1.238 36.637 38.000 -0.208 0.000 1.018 127 I HN 0.085 nan 8.210 nan 0.000 0.407 128 K N 0.352 120.695 120.400 -0.095 0.000 3.148 128 K HA -0.199 4.123 4.320 0.003 0.000 0.267 128 K C 0.244 176.808 176.600 -0.061 0.000 0.996 128 K CA 0.545 56.792 56.287 -0.067 0.000 0.737 128 K CB -2.090 30.359 32.500 -0.085 0.000 1.308 128 K HN 0.418 nan 8.250 nan 0.000 0.470 129 A N 1.339 124.131 122.820 -0.048 0.000 2.295 129 A HA 0.425 4.747 4.320 0.003 0.000 0.318 129 A C 0.093 177.665 177.584 -0.021 0.000 1.134 129 A CA -0.634 51.376 52.037 -0.045 0.000 0.827 129 A CB 0.882 19.848 19.000 -0.056 0.000 1.136 129 A HN 0.288 nan 8.150 nan 0.000 0.493 130 K N 1.203 121.585 120.400 -0.030 0.000 2.322 130 K HA 0.342 4.664 4.320 0.003 0.000 0.283 130 K C -0.655 175.923 176.600 -0.037 0.000 1.042 130 K CA -0.004 56.264 56.287 -0.031 0.000 0.958 130 K CB 0.402 32.877 32.500 -0.041 0.000 0.984 130 K HN 0.586 nan 8.250 nan 0.000 0.473 131 S N 4.309 119.981 115.700 -0.046 0.000 2.462 131 S HA 0.379 4.851 4.470 0.003 0.000 0.294 131 S C -0.482 173.988 174.600 -0.216 0.000 1.144 131 S CA -0.741 57.388 58.200 -0.118 0.000 1.088 131 S CB 0.673 63.816 63.200 -0.095 0.000 1.009 131 S HN 0.500 nan 8.310 nan 0.000 0.484 132 L N 4.516 125.564 121.223 -0.293 0.000 2.294 132 L HA 0.472 4.814 4.340 0.003 0.000 0.283 132 L C -0.363 176.279 176.870 -0.381 0.000 1.015 132 L CA -0.356 54.329 54.840 -0.258 0.000 0.831 132 L CB 0.696 42.642 42.059 -0.189 0.000 1.217 132 L HN 0.431 nan 8.230 nan 0.000 0.420 136 L N 1.736 123.019 121.223 0.101 0.000 2.295 136 L HA 0.711 5.052 4.340 0.003 0.000 0.281 136 L C 0.290 177.262 176.870 0.169 0.000 1.018 136 L CA -0.231 54.697 54.840 0.147 0.000 0.841 136 L CB 1.553 43.712 42.059 0.167 0.000 1.218 136 L HN 0.698 nan 8.230 nan 0.000 0.424 137 T N -2.131 112.363 114.554 -0.099 0.000 2.887 137 T HA 0.316 4.668 4.350 0.003 0.000 0.292 137 T C 0.762 174.859 174.700 -1.005 0.000 1.087 137 T CA -0.918 60.991 62.100 -0.318 0.000 1.009 137 T CB 1.971 70.786 68.868 -0.088 0.000 1.203 137 T HN 0.620 nan 8.240 nan 0.000 0.518 138 K N 0.247 120.099 120.400 -0.914 0.000 2.280 138 K HA -0.098 4.224 4.320 0.003 0.000 0.202 138 K C 1.259 177.657 176.600 -0.338 0.000 1.047 138 K CA 1.412 57.247 56.287 -0.753 0.000 0.942 138 K CB -0.270 32.135 32.500 -0.158 0.000 0.739 138 K HN 0.552 nan 8.250 nan 0.000 0.457 139 E N 1.911 121.977 120.200 -0.223 0.000 2.209 139 E HA -0.171 4.181 4.350 0.003 0.000 0.196 139 E C 0.640 177.183 176.600 -0.094 0.000 0.993 139 E CA 1.482 57.815 56.400 -0.111 0.000 0.819 139 E CB -0.114 29.544 29.700 -0.070 0.000 0.745 139 E HN 0.686 nan 8.360 nan 0.000 0.477 140 N N -0.479 118.143 118.700 -0.129 0.000 2.451 140 N HA 0.044 4.786 4.740 0.003 0.000 0.271 140 N C -0.998 174.490 175.510 -0.038 0.000 1.410 140 N CA 0.294 53.308 53.050 -0.061 0.000 0.884 140 N CB 0.204 38.672 38.487 -0.032 0.000 1.332 140 N HN -0.103 nan 8.380 nan 0.000 0.498 141 D N 0.606 120.959 120.400 -0.078 0.000 2.705 141 D HA -0.251 4.391 4.640 0.003 0.000 0.240 141 D C -1.057 175.376 176.300 0.222 0.000 1.137 141 D CA 0.414 54.476 54.000 0.103 0.000 0.677 141 D CB -1.987 38.927 40.800 0.191 0.000 1.049 141 D HN 0.380 nan 8.370 nan 0.000 0.427 142 F N -1.863 118.149 119.950 0.104 0.000 2.907 142 F HA -0.276 4.252 4.527 0.003 0.000 0.244 142 F C 0.602 176.415 175.800 0.022 0.000 1.007 142 F CA 1.271 59.302 58.000 0.052 0.000 0.872 142 F CB -2.114 36.918 39.000 0.053 0.000 0.767 142 F HN 0.128 nan 8.300 nan 0.000 0.837 143 T N 1.993 116.613 114.554 0.110 0.000 2.758 143 T HA 0.444 4.796 4.350 0.003 0.000 0.285 143 T C -2.075 172.690 174.700 0.109 0.000 0.981 143 T CA -1.393 60.769 62.100 0.104 0.000 0.965 143 T CB 1.953 70.868 68.868 0.079 0.000 0.927 143 T HN -0.051 nan 8.240 nan 0.000 0.448 144 P HA 0.436 nan 4.420 nan 0.000 0.284 144 P C -0.871 176.583 177.300 0.257 0.000 1.253 144 P CA -0.464 62.746 63.100 0.182 0.000 0.800 144 P CB 1.087 32.897 31.700 0.182 0.000 0.961 145 S N 1.908 117.715 115.700 0.179 0.000 2.596 145 S HA 0.749 5.221 4.470 0.003 0.000 0.270 145 S C -1.211 173.436 174.600 0.078 0.000 1.155 145 S CA -0.857 57.412 58.200 0.115 0.000 0.827 145 S CB 1.033 64.233 63.200 0.001 0.000 1.130 145 S HN 0.288 nan 8.310 nan 0.000 0.467 146 L N 1.974 123.199 121.223 0.004 0.000 2.354 146 L HA 0.578 4.920 4.340 0.003 0.000 0.264 146 L C -0.324 176.501 176.870 -0.074 0.000 1.008 146 L CA -1.026 53.796 54.840 -0.030 0.000 0.819 146 L CB 2.098 44.136 42.059 -0.035 0.000 1.339 146 L HN 0.955 nan 8.230 nan 0.000 0.420 147 N N -0.263 118.396 118.700 -0.068 0.000 2.405 147 N HA 0.052 4.794 4.740 0.003 0.000 0.269 147 N C 0.512 175.974 175.510 -0.080 0.000 1.249 147 N CA -0.526 52.486 53.050 -0.064 0.000 0.974 147 N CB 0.519 38.978 38.487 -0.047 0.000 1.204 147 N HN 0.578 nan 8.380 nan 0.000 0.565 148 E N -0.303 119.863 120.200 -0.056 0.000 2.077 148 E HA -0.224 4.128 4.350 0.003 0.000 0.193 148 E C 1.437 177.999 176.600 -0.063 0.000 0.989 148 E CA 1.534 57.907 56.400 -0.046 0.000 0.800 148 E CB -0.151 29.548 29.700 -0.002 0.000 0.746 148 E HN 0.620 nan 8.360 nan 0.000 0.452 149 K N 0.917 121.287 120.400 -0.048 0.000 2.026 149 K HA -0.128 4.194 4.320 0.003 0.000 0.208 149 K C 1.908 178.463 176.600 -0.075 0.000 1.048 149 K CA 1.942 58.202 56.287 -0.045 0.000 0.929 149 K CB -0.261 32.220 32.500 -0.032 0.000 0.713 149 K HN 0.230 nan 8.250 nan 0.000 0.439 150 E N 0.171 120.316 120.200 -0.092 0.000 2.085 150 E HA -0.183 4.169 4.350 0.003 0.000 0.194 150 E C 2.046 178.538 176.600 -0.180 0.000 0.994 150 E CA 1.501 57.831 56.400 -0.118 0.000 0.801 150 E CB -0.223 29.412 29.700 -0.108 0.000 0.743 150 E HN 0.234 nan 8.360 nan 0.000 0.453 151 L N 0.795 121.876 121.223 -0.237 0.000 2.079 151 L HA -0.258 4.084 4.340 0.003 0.000 0.210 151 L C 2.408 179.051 176.870 -0.378 0.000 1.081 151 L CA 1.335 55.934 54.840 -0.402 0.000 0.752 151 L CB -0.279 41.418 42.059 -0.603 0.000 0.896 151 L HN 0.161 nan 8.230 nan 0.000 0.433 152 Q N -0.740 118.927 119.800 -0.221 0.000 2.378 152 Q HA -0.112 4.229 4.340 0.003 0.000 0.205 152 Q C 2.310 178.321 176.000 0.018 0.000 0.954 152 Q CA 1.225 57.026 55.803 -0.003 0.000 0.901 152 Q CB 0.045 28.814 28.738 0.052 0.000 0.981 152 Q HN 0.672 nan 8.270 nan 0.000 0.483 153 E N 0.573 120.749 120.200 -0.040 0.000 2.216 153 E HA 0.073 4.425 4.350 0.003 0.000 0.192 153 E C 0.860 177.440 176.600 -0.034 0.000 0.973 153 E CA 0.324 56.708 56.400 -0.027 0.000 0.851 153 E CB 0.005 29.678 29.700 -0.045 0.000 0.804 153 E HN 0.118 nan 8.360 nan 0.000 0.477 154 V N 1.601 121.452 119.914 -0.105 0.000 2.811 154 V HA 0.130 4.252 4.120 0.003 0.000 0.302 154 V C -0.079 175.985 176.094 -0.051 0.000 1.063 154 V CA 0.504 62.708 62.300 -0.159 0.000 1.088 154 V CB 1.523 33.128 31.823 -0.363 0.000 0.982 154 V HN 0.503 nan 8.190 nan 0.000 0.485 155 D N 3.469 123.852 120.400 -0.029 0.000 2.455 155 D HA 0.207 4.849 4.640 0.003 0.000 0.228 155 D C -0.238 176.093 176.300 0.051 0.000 1.070 155 D CA 0.389 54.430 54.000 0.068 0.000 0.881 155 D CB 1.095 41.884 40.800 -0.020 0.000 1.087 155 D HN 0.333 nan 8.370 nan 0.000 0.498 156 L N 0.978 122.176 121.223 -0.043 0.000 2.493 156 L HA 0.392 4.734 4.340 0.003 0.000 0.265 156 L C -1.781 175.039 176.870 -0.084 0.000 0.954 156 L CA -0.679 54.154 54.840 -0.012 0.000 0.844 156 L CB 2.371 44.389 42.059 -0.068 0.000 1.302 156 L HN -0.336 nan 8.230 nan 0.000 0.405 157 V N 6.112 125.997 119.914 -0.049 0.000 2.487 157 V HA 0.546 4.668 4.120 0.003 0.000 0.298 157 V C -0.189 175.796 176.094 -0.182 0.000 1.028 157 V CA -0.382 61.819 62.300 -0.165 0.000 0.860 157 V CB 1.767 33.453 31.823 -0.229 0.000 0.991 157 V HN 0.613 nan 8.190 nan 0.000 0.427 158 I N 6.021 126.446 120.570 -0.242 0.000 2.355 158 I HA 0.458 4.630 4.170 0.003 0.000 0.288 158 I C -0.438 175.451 176.117 -0.380 0.000 0.999 158 I CA -0.244 60.851 61.300 -0.341 0.000 1.163 158 I CB 1.345 39.038 38.000 -0.512 0.000 1.316 158 I HN 0.361 nan 8.210 nan 0.000 0.454 159 L N 5.912 126.910 121.223 -0.375 0.000 2.358 159 L HA 0.522 4.863 4.340 0.003 0.000 0.268 159 L C 0.092 176.830 176.870 -0.220 0.000 1.032 159 L CA -0.637 54.004 54.840 -0.332 0.000 0.805 159 L CB 1.458 43.266 42.059 -0.419 0.000 1.253 159 L HN 0.603 nan 8.230 nan 0.000 0.452 160 N N 0.376 119.010 118.700 -0.110 0.000 2.640 160 N HA 0.218 4.960 4.740 0.003 0.000 0.262 160 N C -1.730 173.758 175.510 -0.038 0.000 1.174 160 N CA 0.044 53.093 53.050 -0.002 0.000 0.791 160 N CB 1.232 39.829 38.487 0.184 0.000 1.279 160 N HN 0.496 nan 8.380 nan 0.000 0.535 161 S N 3.569 119.226 115.700 -0.071 0.000 2.733 161 S HA 0.496 4.968 4.470 0.003 0.000 0.294 161 S C -2.784 171.769 174.600 -0.079 0.000 1.149 161 S CA -1.144 56.993 58.200 -0.106 0.000 1.034 161 S CB 1.225 64.339 63.200 -0.143 0.000 1.015 161 S HN 0.344 nan 8.310 nan 0.000 0.486 162 P HA 0.106 nan 4.420 nan 0.000 0.267 162 P C -0.709 176.548 177.300 -0.071 0.000 1.200 162 P CA -0.205 62.847 63.100 -0.081 0.000 0.772 162 P CB 0.373 32.090 31.700 0.027 0.000 0.855 163 N N 2.633 121.245 118.700 -0.146 0.000 2.479 163 N HA 0.085 4.827 4.740 0.003 0.000 0.285 163 N C -0.737 174.607 175.510 -0.278 0.000 1.075 163 N CA -0.319 52.638 53.050 -0.156 0.000 0.967 163 N CB 0.354 38.747 38.487 -0.156 0.000 1.137 163 N HN 0.266 nan 8.380 nan 0.000 0.472 164 N N 3.931 122.467 118.700 -0.272 0.000 2.425 164 N HA 0.314 5.055 4.740 0.003 0.000 0.268 164 N C -2.089 173.234 175.510 -0.311 0.000 0.991 164 N CA -2.055 50.735 53.050 -0.433 0.000 0.931 164 N CB 1.510 39.805 38.487 -0.320 0.000 1.130 164 N HN 0.414 nan 8.380 nan 0.000 0.493 165 P HA 0.127 nan 4.420 nan 0.000 0.275 165 P C 0.575 177.584 177.300 -0.485 0.000 1.310 165 P CA 0.307 63.061 63.100 -0.576 0.000 0.904 165 P CB 0.290 31.775 31.700 -0.358 0.000 1.381 166 T N -4.997 109.210 114.554 -0.577 0.000 3.067 166 T HA 0.261 4.613 4.350 0.003 0.000 0.257 166 T C 1.706 176.270 174.700 -0.227 0.000 1.105 166 T CA 1.045 62.735 62.100 -0.683 0.000 1.104 166 T CB -0.946 67.400 68.868 -0.869 0.000 0.925 166 T HN 0.163 nan 8.240 nan 0.000 0.498 167 G N 1.595 110.318 108.800 -0.128 0.000 2.205 167 G HA2 -0.328 3.634 3.960 0.003 0.000 0.261 167 G HA3 -0.328 3.634 3.960 0.003 0.000 0.261 167 G C 0.266 175.135 174.900 -0.052 0.000 0.980 167 G CA 0.221 45.338 45.100 0.029 0.000 0.632 167 G HN 0.858 nan 8.290 nan 0.000 0.533 168 R N 1.567 121.922 120.500 -0.242 0.000 2.502 168 R HA 0.460 4.802 4.340 0.003 0.000 0.292 168 R C -0.251 175.800 176.300 -0.416 0.000 0.998 168 R CA 1.217 56.969 56.100 -0.581 0.000 1.056 168 R CB 0.036 30.136 30.300 -0.334 0.000 0.939 168 R HN 0.123 nan 8.270 nan 0.000 0.411 169 T N 6.212 120.450 114.554 -0.527 0.000 2.812 169 T HA 0.364 4.716 4.350 0.003 0.000 0.282 169 T C -0.356 174.132 174.700 -0.353 0.000 0.990 169 T CA -0.671 61.137 62.100 -0.487 0.000 0.960 169 T CB 0.746 69.033 68.868 -0.969 0.000 0.948 169 T HN 0.394 nan 8.240 nan 0.000 0.438 170 L N 3.257 124.345 121.223 -0.226 0.000 2.380 170 L HA 0.375 4.717 4.340 0.003 0.000 0.273 170 L C 1.311 178.121 176.870 -0.099 0.000 1.138 170 L CA -0.599 54.177 54.840 -0.106 0.000 0.832 170 L CB 0.763 42.807 42.059 -0.026 0.000 1.124 170 L HN 0.736 nan 8.230 nan 0.000 0.454 171 S N 2.185 117.859 115.700 -0.043 0.000 2.608 171 S HA 0.107 4.579 4.470 0.003 0.000 0.261 171 S C 0.912 175.517 174.600 0.009 0.000 1.314 171 S CA -0.680 57.508 58.200 -0.019 0.000 0.992 171 S CB 0.984 64.191 63.200 0.011 0.000 0.935 171 S HN 0.541 nan 8.310 nan 0.000 0.564 172 L N 0.988 122.222 121.223 0.017 0.000 2.042 172 L HA -0.038 4.304 4.340 0.003 0.000 0.210 172 L C 2.379 179.276 176.870 0.045 0.000 1.076 172 L CA 2.021 56.880 54.840 0.032 0.000 0.749 172 L CB -1.354 40.725 42.059 0.034 0.000 0.893 172 L HN 0.837 nan 8.230 nan 0.000 0.432 173 E N -0.419 119.804 120.200 0.039 0.000 2.106 173 E HA -0.188 4.164 4.350 0.003 0.000 0.192 173 E C 2.121 178.750 176.600 0.048 0.000 0.984 173 E CA 1.379 57.802 56.400 0.038 0.000 0.806 173 E CB -0.164 29.553 29.700 0.029 0.000 0.750 173 E HN 0.562 nan 8.360 nan 0.000 0.458 174 E N 0.235 120.472 120.200 0.062 0.000 2.077 174 E HA -0.142 4.210 4.350 0.003 0.000 0.193 174 E C 2.068 178.787 176.600 0.198 0.000 0.989 174 E CA 0.809 57.270 56.400 0.102 0.000 0.800 174 E CB -0.139 29.629 29.700 0.113 0.000 0.746 174 E HN 0.224 nan 8.360 nan 0.000 0.452 175 L N 0.686 122.012 121.223 0.172 0.000 2.083 175 L HA -0.178 4.164 4.340 0.003 0.000 0.209 175 L C 2.427 179.409 176.870 0.188 0.000 1.083 175 L CA 0.809 55.770 54.840 0.201 0.000 0.752 175 L CB -0.333 41.782 42.059 0.094 0.000 0.899 175 L HN 0.161 nan 8.230 nan 0.000 0.433 176 I N -0.762 119.878 120.570 0.117 0.000 2.226 176 I HA -0.290 3.882 4.170 0.003 0.000 0.245 176 I C 2.614 178.776 176.117 0.076 0.000 1.100 176 I CA 1.180 62.531 61.300 0.085 0.000 1.374 176 I CB -0.218 37.814 38.000 0.053 0.000 1.057 176 I HN 0.174 nan 8.210 nan 0.000 0.413 177 S N -0.257 115.472 115.700 0.048 0.000 2.370 177 S HA -0.223 4.249 4.470 0.003 0.000 0.226 177 S C 1.610 176.199 174.600 -0.017 0.000 1.033 177 S CA 1.480 59.661 58.200 -0.032 0.000 1.011 177 S CB -0.438 62.684 63.200 -0.130 0.000 0.852 177 S HN 0.453 nan 8.310 nan 0.000 0.457 178 W N 1.226 122.557 121.300 0.051 0.000 2.358 178 W HA -0.086 4.576 4.660 0.003 0.000 0.303 178 W C 2.324 178.873 176.519 0.050 0.000 1.208 178 W CA 0.444 57.839 57.345 0.084 0.000 1.274 178 W CB -0.701 28.807 29.460 0.080 0.000 1.138 178 W HN 0.038 nan 8.180 nan 0.000 0.515 179 V N 0.781 120.846 119.914 0.251 0.000 2.295 179 V HA -0.335 3.787 4.120 0.003 0.000 0.246 179 V C 2.115 178.234 176.094 0.042 0.000 1.049 179 V CA 2.005 64.378 62.300 0.122 0.000 1.024 179 V CB -0.795 31.087 31.823 0.099 0.000 0.648 179 V HN 0.176 nan 8.190 nan 0.000 0.447 180 K N -0.300 120.122 120.400 0.037 0.000 2.097 180 K HA -0.126 4.196 4.320 0.003 0.000 0.206 180 K C 2.095 178.680 176.600 -0.025 0.000 1.049 180 K CA 1.333 57.614 56.287 -0.009 0.000 0.933 180 K CB -0.315 32.178 32.500 -0.011 0.000 0.717 180 K HN 0.364 nan 8.250 nan 0.000 0.442 181 L N 0.477 121.718 121.223 0.029 0.000 2.046 181 L HA -0.181 4.161 4.340 0.003 0.000 0.208 181 L C 2.618 179.418 176.870 -0.117 0.000 1.077 181 L CA 1.113 56.029 54.840 0.126 0.000 0.747 181 L CB -0.618 41.591 42.059 0.250 0.000 0.896 181 L HN 0.203 nan 8.230 nan 0.000 0.432 182 A N 0.183 122.756 122.820 -0.411 0.000 1.908 182 A HA -0.183 4.139 4.320 0.003 0.000 0.218 182 A C 2.238 179.504 177.584 -0.529 0.000 1.181 182 A CA 1.607 53.017 52.037 -1.045 0.000 0.627 182 A CB -0.693 18.001 19.000 -0.510 0.000 0.818 182 A HN 0.384 nan 8.150 nan 0.000 0.445 183 L N -1.044 120.030 121.223 -0.248 0.000 2.131 183 L HA -0.109 4.233 4.340 0.003 0.000 0.206 183 L C 2.603 179.387 176.870 -0.144 0.000 1.087 183 L CA 1.618 56.367 54.840 -0.151 0.000 0.767 183 L CB -0.402 41.603 42.059 -0.090 0.000 0.917 183 L HN 0.466 nan 8.230 nan 0.000 0.441 184 K N -0.437 119.865 120.400 -0.164 0.000 2.025 184 K HA -0.160 4.162 4.320 0.003 0.000 0.207 184 K C 1.928 178.364 176.600 -0.275 0.000 1.049 184 K CA 1.239 57.388 56.287 -0.230 0.000 0.933 184 K CB 0.032 32.347 32.500 -0.307 0.000 0.714 184 K HN 0.390 nan 8.250 nan 0.000 0.438 185 H N -0.245 118.800 119.070 -0.041 0.000 2.539 185 H HA -0.001 4.557 4.556 0.003 0.000 0.269 185 H C -0.185 175.179 175.328 0.060 0.000 0.980 185 H CA 0.652 56.743 56.048 0.072 0.000 1.152 185 H CB 0.280 30.213 29.762 0.285 0.000 1.407 185 H HN 0.358 nan 8.280 nan 0.000 0.564 186 D N 0.665 121.069 120.400 0.005 0.000 2.746 186 D HA -0.197 4.445 4.640 0.003 0.000 0.241 186 D C -0.768 175.604 176.300 0.121 0.000 1.140 186 D CA 0.372 54.377 54.000 0.008 0.000 0.707 186 D CB -1.728 39.098 40.800 0.042 0.000 1.034 186 D HN 0.361 nan 8.370 nan 0.000 0.423 187 F N -1.038 118.988 119.950 0.127 0.000 2.598 187 F HA 0.734 5.262 4.527 0.003 0.000 0.327 187 F C 0.046 175.900 175.800 0.091 0.000 1.057 187 F CA -1.651 56.413 58.000 0.107 0.000 0.957 187 F CB 0.825 39.884 39.000 0.099 0.000 1.278 187 F HN -0.154 nan 8.300 nan 0.000 0.484 188 I N 3.196 123.972 120.570 0.344 0.000 2.395 188 I HA 0.330 4.502 4.170 0.003 0.000 0.289 188 I C -0.600 175.694 176.117 0.294 0.000 1.023 188 I CA -0.477 60.958 61.300 0.224 0.000 1.350 188 I CB 0.992 39.088 38.000 0.160 0.000 1.409 188 I HN 0.612 nan 8.210 nan 0.000 0.507 189 L N 8.438 129.772 121.223 0.183 0.000 2.349 189 L HA 0.623 4.965 4.340 0.003 0.000 0.278 189 L C -0.764 176.109 176.870 0.005 0.000 0.996 189 L CA -0.049 54.873 54.840 0.136 0.000 0.825 189 L CB 1.230 43.383 42.059 0.155 0.000 1.243 189 L HN 0.396 nan 8.230 nan 0.000 0.412 190 I N 4.013 124.537 120.570 -0.076 0.000 2.569 190 I HA 0.446 4.618 4.170 0.003 0.000 0.296 190 I C -0.792 175.207 176.117 -0.196 0.000 1.028 190 I CA -0.752 60.460 61.300 -0.146 0.000 1.082 190 I CB 2.169 40.067 38.000 -0.170 0.000 1.264 190 I HN 0.588 nan 8.210 nan 0.000 0.429 191 N N 3.485 122.072 118.700 -0.188 0.000 2.407 191 N HA 0.155 4.897 4.740 0.003 0.000 0.277 191 N C -1.072 174.326 175.510 -0.188 0.000 0.995 191 N CA -0.472 52.461 53.050 -0.194 0.000 0.903 191 N CB 1.322 39.707 38.487 -0.171 0.000 1.218 191 N HN 0.427 nan 8.380 nan 0.000 0.487 192 D N 2.569 122.875 120.400 -0.156 0.000 2.359 192 D HA 0.032 4.674 4.640 0.003 0.000 0.250 192 D C -0.379 175.843 176.300 -0.129 0.000 1.264 192 D CA 0.339 54.281 54.000 -0.098 0.000 0.911 192 D CB 0.314 41.155 40.800 0.069 0.000 1.056 192 D HN 0.541 nan 8.370 nan 0.000 0.499 193 E N 2.739 122.766 120.200 -0.288 0.000 2.411 193 E HA 0.017 4.369 4.350 0.003 0.000 0.204 193 E C 1.279 177.663 176.600 -0.359 0.000 1.059 193 E CA -0.298 55.886 56.400 -0.361 0.000 1.112 193 E CB -0.023 29.308 29.700 -0.616 0.000 1.168 193 E HN 0.524 nan 8.360 nan 0.000 0.445 194 C N -0.079 119.060 119.300 -0.268 0.000 2.409 194 C HA -0.147 4.315 4.460 0.003 0.000 0.284 194 C C 1.505 176.207 174.990 -0.481 0.000 1.354 194 C CA 0.727 59.525 59.018 -0.366 0.000 1.787 194 C CB -0.729 26.734 27.740 -0.461 0.000 1.900 194 C HN 0.494 nan 8.230 nan 0.000 0.520 195 Y N 1.075 121.322 120.300 -0.088 0.000 2.555 195 Y HA 0.169 4.720 4.550 0.003 0.000 0.259 195 Y C 2.365 178.310 175.900 0.075 0.000 1.179 195 Y CA 0.636 58.693 58.100 -0.071 0.000 1.230 195 Y CB -0.196 38.182 38.460 -0.135 0.000 1.146 195 Y HN 0.458 nan 8.280 nan 0.000 0.526 196 S N -0.870 114.958 115.700 0.214 0.000 2.474 196 S HA -0.112 4.360 4.470 0.003 0.000 0.235 196 S C 1.295 176.163 174.600 0.446 0.000 0.997 196 S CA 1.065 59.463 58.200 0.330 0.000 0.949 196 S CB 0.015 63.477 63.200 0.437 0.000 0.766 196 S HN 0.360 nan 8.310 nan 0.000 0.517 197 E N 0.528 120.975 120.200 0.412 0.000 2.481 197 E HA 0.242 4.594 4.350 0.003 0.000 0.198 197 E C -0.434 176.354 176.600 0.314 0.000 1.027 197 E CA -0.021 56.643 56.400 0.440 0.000 0.900 197 E CB 0.392 30.285 29.700 0.322 0.000 0.993 197 E HN 0.484 nan 8.360 nan 0.000 0.482 198 I N 2.249 123.011 120.570 0.321 0.000 2.347 198 I HA 0.218 4.390 4.170 0.003 0.000 0.283 198 I C -0.455 175.844 176.117 0.303 0.000 1.058 198 I CA -0.828 60.591 61.300 0.199 0.000 1.202 198 I CB -0.868 37.163 38.000 0.052 0.000 1.386 198 I HN -0.079 nan 8.210 nan 0.000 0.475 199 Y N 2.347 122.740 120.300 0.155 0.000 2.624 199 Y HA 0.503 5.055 4.550 0.003 0.000 0.334 199 Y C 0.515 176.424 175.900 0.015 0.000 1.155 199 Y CA -0.973 57.172 58.100 0.075 0.000 1.046 199 Y CB 1.351 39.897 38.460 0.143 0.000 1.316 199 Y HN 0.361 nan 8.280 nan 0.000 0.457 200 E N 0.574 120.801 120.200 0.046 0.000 2.132 200 E HA 0.032 4.384 4.350 0.003 0.000 0.193 200 E C -0.008 176.615 176.600 0.038 0.000 0.951 200 E CA 0.989 57.384 56.400 -0.009 0.000 0.843 200 E CB 0.275 29.954 29.700 -0.034 0.000 0.807 200 E HN 0.826 nan 8.360 nan 0.000 0.467 201 N N -0.424 118.325 118.700 0.082 0.000 2.994 201 N HA -0.002 4.740 4.740 0.003 0.000 0.216 201 N C 0.109 175.736 175.510 0.195 0.000 1.166 201 N CA 0.340 53.449 53.050 0.098 0.000 1.155 201 N CB -0.531 37.971 38.487 0.026 0.000 1.489 201 N HN -0.047 nan 8.380 nan 0.000 0.556 202 T N 4.069 118.680 114.554 0.095 0.000 2.856 202 T HA 0.382 4.733 4.350 0.003 0.000 0.292 202 T C -2.697 171.949 174.700 -0.089 0.000 0.980 202 T CA -1.593 60.540 62.100 0.056 0.000 1.091 202 T CB 0.893 69.803 68.868 0.071 0.000 0.936 202 T HN -0.073 nan 8.240 nan 0.000 0.503 203 P HA 0.281 nan 4.420 nan 0.000 0.271 203 P C -2.489 174.656 177.300 -0.259 0.000 1.216 203 P CA -1.431 61.110 63.100 -0.932 0.000 0.776 203 P CB -0.145 31.105 31.700 -0.750 0.000 0.881 204 P HA 0.218 nan 4.420 nan 0.000 0.274 204 P C -2.544 174.765 177.300 0.015 0.000 1.231 204 P CA -1.630 61.443 63.100 -0.046 0.000 0.790 204 P CB -0.483 31.150 31.700 -0.112 0.000 0.951 205 P HA 0.123 nan 4.420 nan 0.000 0.282 205 P C -0.094 177.224 177.300 0.030 0.000 1.249 205 P CA -0.237 62.900 63.100 0.061 0.000 0.806 205 P CB 0.721 32.434 31.700 0.021 0.000 0.984 206 S N 1.282 116.958 115.700 -0.039 0.000 2.601 206 S HA 0.105 4.577 4.470 0.003 0.000 0.271 206 S C 1.231 175.758 174.600 -0.121 0.000 1.305 206 S CA -0.657 57.376 58.200 -0.277 0.000 1.022 206 S CB -0.054 62.610 63.200 -0.894 0.000 0.940 206 S HN 0.409 nan 8.310 nan 0.000 0.525 207 L N 5.112 126.276 121.223 -0.099 0.000 2.191 207 L HA 0.061 4.403 4.340 0.003 0.000 0.212 207 L C 1.746 178.616 176.870 0.000 0.000 1.103 207 L CA 1.639 56.456 54.840 -0.038 0.000 0.769 207 L CB -0.602 41.424 42.059 -0.056 0.000 0.908 207 L HN 0.822 nan 8.230 nan 0.000 0.438 208 L N -1.128 120.071 121.223 -0.039 0.000 2.291 208 L HA -0.125 4.217 4.340 0.003 0.000 0.214 208 L C 2.306 179.275 176.870 0.164 0.000 1.120 208 L CA 0.851 55.694 54.840 0.005 0.000 0.799 208 L CB -0.584 41.311 42.059 -0.273 0.000 0.925 208 L HN 0.367 nan 8.230 nan 0.000 0.446 209 E N 0.665 120.918 120.200 0.088 0.000 2.106 209 E HA -0.164 4.188 4.350 0.003 0.000 0.192 209 E C 2.356 179.022 176.600 0.110 0.000 0.984 209 E CA 1.057 57.526 56.400 0.115 0.000 0.806 209 E CB -0.082 29.667 29.700 0.081 0.000 0.750 209 E HN 0.481 nan 8.360 nan 0.000 0.458 210 A N 1.153 124.027 122.820 0.090 0.000 1.933 210 A HA -0.125 4.197 4.320 0.003 0.000 0.218 210 A C 1.628 179.274 177.584 0.103 0.000 1.175 210 A CA 0.567 52.656 52.037 0.087 0.000 0.628 210 A CB -0.639 18.411 19.000 0.083 0.000 0.814 210 A HN 0.278 nan 8.150 nan 0.000 0.444 214 A N 0.165 123.003 122.820 0.029 0.000 2.500 214 A HA 0.605 4.927 4.320 0.003 0.000 0.267 214 A C 1.514 179.098 177.584 0.000 0.000 1.290 214 A CA 0.614 52.662 52.037 0.018 0.000 0.928 214 A CB -0.106 18.913 19.000 0.031 0.000 1.066 214 A HN 0.593 nan 8.150 nan 0.000 0.516 215 G N 0.173 108.967 108.800 -0.009 0.000 2.198 215 G HA2 -0.279 3.683 3.960 0.003 0.000 0.260 215 G HA3 -0.279 3.683 3.960 0.003 0.000 0.260 215 G C 0.060 174.932 174.900 -0.048 0.000 1.025 215 G CA 0.475 45.558 45.100 -0.029 0.000 0.769 215 G HN 0.693 nan 8.290 nan 0.000 0.507 216 N N -0.221 118.447 118.700 -0.053 0.000 2.696 216 N HA 0.319 5.061 4.740 0.003 0.000 0.308 216 N C 1.000 176.385 175.510 -0.208 0.000 1.915 216 N CA 0.572 53.573 53.050 -0.082 0.000 0.906 216 N CB 0.715 39.192 38.487 -0.016 0.000 1.284 216 N HN 0.165 nan 8.380 nan 0.000 0.488 217 E N -0.257 119.776 120.200 -0.278 0.000 2.338 217 E HA 0.017 4.369 4.350 0.003 0.000 0.197 217 E C 1.450 177.518 176.600 -0.887 0.000 1.007 217 E CA 1.154 57.256 56.400 -0.497 0.000 0.849 217 E CB -0.174 29.367 29.700 -0.265 0.000 0.774 217 E HN 0.583 nan 8.360 nan 0.000 0.506 218 A N -0.942 121.537 122.820 -0.568 0.000 2.218 218 A HA 0.332 4.654 4.320 0.003 0.000 0.209 218 A C 0.695 178.091 177.584 -0.313 0.000 1.168 218 A CA 0.484 52.262 52.037 -0.433 0.000 0.804 218 A CB -0.468 18.430 19.000 -0.169 0.000 0.834 218 A HN 0.571 nan 8.150 nan 0.000 0.482 219 F N -1.386 118.561 119.950 -0.006 0.000 3.074 219 F HA -0.199 4.330 4.527 0.003 0.000 0.289 219 F C 0.504 176.303 175.800 -0.002 0.000 0.863 219 F CA 0.827 58.822 58.000 -0.009 0.000 1.121 219 F CB -2.389 36.597 39.000 -0.023 0.000 1.169 219 F HN 0.406 nan 8.300 nan 0.000 0.570 220 K N 1.481 121.936 120.400 0.092 0.000 2.511 220 K HA 0.062 4.384 4.320 0.003 0.000 0.280 220 K C 1.170 177.810 176.600 0.066 0.000 1.008 220 K CA 0.860 57.186 56.287 0.065 0.000 1.050 220 K CB 0.143 32.653 32.500 0.017 0.000 0.889 220 K HN 0.351 nan 8.250 nan 0.000 0.484 221 N N 0.533 119.276 118.700 0.073 0.000 2.863 221 N HA -0.184 4.558 4.740 0.003 0.000 0.245 221 N C -1.437 174.117 175.510 0.072 0.000 1.001 221 N CA 1.246 54.334 53.050 0.064 0.000 0.901 221 N CB -0.921 37.566 38.487 0.000 0.000 1.124 221 N HN 0.257 nan 8.380 nan 0.000 0.582 222 V N 0.561 120.526 119.914 0.085 0.000 2.656 222 V HA 0.736 4.858 4.120 0.003 0.000 0.307 222 V C 0.051 176.145 176.094 -0.001 0.000 1.051 222 V CA -0.697 61.635 62.300 0.054 0.000 0.893 222 V CB 2.346 34.218 31.823 0.082 0.000 0.999 222 V HN 0.090 nan 8.190 nan 0.000 0.426 223 L N 4.413 125.589 121.223 -0.079 0.000 2.466 223 L HA 0.853 5.194 4.340 0.003 0.000 0.258 223 L C -0.855 175.903 176.870 -0.187 0.000 0.973 223 L CA -0.920 53.814 54.840 -0.176 0.000 0.826 223 L CB 2.458 44.340 42.059 -0.296 0.000 1.372 223 L HN 0.580 nan 8.230 nan 0.000 0.409 224 V N -0.573 119.234 119.914 -0.179 0.000 2.735 224 V HA 0.686 4.808 4.120 0.003 0.000 0.310 224 V C -0.696 175.337 176.094 -0.103 0.000 1.061 224 V CA -0.578 61.649 62.300 -0.122 0.000 0.913 224 V CB 2.131 33.949 31.823 -0.007 0.000 1.005 224 V HN 0.596 nan 8.190 nan 0.000 0.428 225 I N 4.098 124.561 120.570 -0.177 0.000 2.406 225 I HA 0.587 4.758 4.170 0.003 0.000 0.290 225 I C -0.352 175.555 176.117 -0.351 0.000 0.999 225 I CA -0.376 60.800 61.300 -0.206 0.000 1.124 225 I CB 1.487 39.384 38.000 -0.173 0.000 1.289 225 I HN 0.720 nan 8.210 nan 0.000 0.441 226 H N 3.203 121.965 119.070 -0.513 0.000 2.731 226 H HA 0.595 5.153 4.556 0.003 0.000 0.368 226 H C -0.928 174.210 175.328 -0.318 0.000 1.168 226 H CA -0.656 55.090 56.048 -0.505 0.000 1.181 226 H CB 2.606 31.786 29.762 -0.970 0.000 1.743 226 H HN 0.479 nan 8.280 nan 0.000 0.547 227 S N 0.788 116.500 115.700 0.019 0.000 2.564 227 S HA 0.201 4.673 4.470 0.003 0.000 0.274 227 S C -0.182 174.459 174.600 0.069 0.000 1.124 227 S CA -0.619 57.618 58.200 0.063 0.000 0.869 227 S CB 1.623 64.784 63.200 -0.065 0.000 1.105 227 S HN 0.421 nan 8.310 nan 0.000 0.472 228 L N 3.681 124.882 121.223 -0.037 0.000 2.529 228 L HA 0.360 4.702 4.340 0.003 0.000 0.223 228 L C 2.061 178.783 176.870 -0.247 0.000 1.113 228 L CA 1.297 55.894 54.840 -0.405 0.000 0.861 228 L CB -0.605 41.103 42.059 -0.585 0.000 1.012 228 L HN 0.744 nan 8.230 nan 0.000 0.461 229 S N -0.022 115.588 115.700 -0.149 0.000 2.365 229 S HA -0.254 4.217 4.470 0.003 0.000 0.225 229 S C 1.901 176.437 174.600 -0.108 0.000 1.039 229 S CA 1.915 60.043 58.200 -0.121 0.000 1.033 229 S CB -0.168 62.971 63.200 -0.101 0.000 0.887 229 S HN 0.461 nan 8.310 nan 0.000 0.447 230 K N 0.496 120.832 120.400 -0.107 0.000 2.098 230 K HA 0.128 4.450 4.320 0.003 0.000 0.203 230 K C 2.386 179.007 176.600 0.035 0.000 1.051 230 K CA 0.392 56.663 56.287 -0.028 0.000 0.957 230 K CB -0.123 32.324 32.500 -0.088 0.000 0.738 230 K HN 0.144 nan 8.250 nan 0.000 0.447 231 R N 0.686 121.176 120.500 -0.016 0.000 2.103 231 R HA -0.104 4.238 4.340 0.003 0.000 0.242 231 R C 0.795 177.149 176.300 0.091 0.000 1.142 231 R CA 2.002 58.118 56.100 0.026 0.000 0.960 231 R CB 0.003 30.239 30.300 -0.106 0.000 0.858 231 R HN 0.011 nan 8.270 nan 0.000 0.439 232 S N -0.296 115.425 115.700 0.036 0.000 2.650 232 S HA 0.132 4.604 4.470 0.003 0.000 0.240 232 S C -0.201 174.427 174.600 0.047 0.000 1.007 232 S CA 0.035 58.380 58.200 0.241 0.000 0.984 232 S CB 1.225 64.553 63.200 0.213 0.000 0.910 232 S HN 0.329 nan 8.310 nan 0.000 0.509 233 S N 1.460 117.036 115.700 -0.206 0.000 3.559 233 S HA -0.225 4.247 4.470 0.003 0.000 0.369 233 S C 0.372 174.888 174.600 -0.141 0.000 0.987 233 S CA 0.640 58.672 58.200 -0.280 0.000 1.187 233 S CB -1.320 61.519 63.200 -0.602 0.000 0.914 233 S HN 0.881 nan 8.310 nan 0.000 0.480 234 A N 0.230 122.978 122.820 -0.120 0.000 3.176 234 A HA 0.591 4.913 4.320 0.003 0.000 0.265 234 A C -0.824 176.698 177.584 -0.104 0.000 0.936 234 A CA -0.685 51.283 52.037 -0.114 0.000 1.033 234 A CB 0.467 19.382 19.000 -0.141 0.000 1.158 234 A HN 0.339 nan 8.150 nan 0.000 0.485 235 P HA -0.127 nan 4.420 nan 0.000 0.220 235 P C 1.619 178.886 177.300 -0.055 0.000 1.148 235 P CA 1.812 64.868 63.100 -0.074 0.000 0.803 235 P CB 0.010 31.665 31.700 -0.075 0.000 0.782 236 G N 0.376 109.140 108.800 -0.059 0.000 2.470 236 G HA2 -0.178 3.784 3.960 0.003 0.000 0.220 236 G HA3 -0.178 3.784 3.960 0.003 0.000 0.220 236 G C 1.601 176.483 174.900 -0.029 0.000 1.121 236 G CA 0.195 45.269 45.100 -0.044 0.000 0.766 236 G HN 0.249 nan 8.290 nan 0.000 0.553 237 L N -0.695 120.505 121.223 -0.038 0.000 2.201 237 L HA 0.055 4.397 4.340 0.003 0.000 0.212 237 L C 0.919 177.807 176.870 0.030 0.000 1.105 237 L CA 0.024 54.854 54.840 -0.016 0.000 0.775 237 L CB -0.144 41.887 42.059 -0.048 0.000 0.913 237 L HN 0.114 nan 8.230 nan 0.000 0.440 238 R N 0.440 120.955 120.500 0.025 0.000 3.146 238 R HA -0.141 4.200 4.340 0.003 0.000 0.250 238 R C -0.193 176.160 176.300 0.088 0.000 0.912 238 R CA 0.520 56.655 56.100 0.059 0.000 0.633 238 R CB -2.683 27.668 30.300 0.086 0.000 1.180 238 R HN 0.259 nan 8.270 nan 0.000 0.464 239 S N -0.793 114.954 115.700 0.079 0.000 2.519 239 S HA 0.848 5.320 4.470 0.003 0.000 0.309 239 S C 0.192 174.923 174.600 0.218 0.000 1.100 239 S CA 0.285 58.569 58.200 0.140 0.000 1.059 239 S CB 1.933 65.275 63.200 0.236 0.000 1.008 239 S HN 0.718 nan 8.310 nan 0.000 0.478 240 G N 2.447 111.347 108.800 0.166 0.000 2.663 240 G HA2 0.793 4.755 3.960 0.003 0.000 0.299 240 G HA3 0.793 4.755 3.960 0.003 0.000 0.299 240 G C -1.587 173.369 174.900 0.093 0.000 1.372 240 G CA -0.596 44.596 45.100 0.153 0.000 0.781 240 G HN 1.061 nan 8.290 nan 0.000 0.491 241 F N -1.827 118.106 119.950 -0.028 0.000 2.741 241 F HA 0.835 5.363 4.527 0.003 0.000 0.313 241 F C -1.643 174.129 175.800 -0.046 0.000 1.153 241 F CA -1.514 56.419 58.000 -0.112 0.000 0.931 241 F CB 1.748 40.600 39.000 -0.246 0.000 1.335 241 F HN 0.588 nan 8.300 nan 0.000 0.460 242 I N 1.885 122.575 120.570 0.201 0.000 2.499 242 I HA 0.860 5.032 4.170 0.003 0.000 0.288 242 I C -1.474 174.689 176.117 0.076 0.000 1.048 242 I CA -0.727 60.603 61.300 0.051 0.000 1.062 242 I CB 1.536 39.490 38.000 -0.076 0.000 1.238 242 I HN 1.107 nan 8.210 nan 0.000 0.426 243 A N 4.899 127.709 122.820 -0.018 0.000 2.435 243 A HA 1.010 5.332 4.320 0.003 0.000 0.304 243 A C -0.160 177.248 177.584 -0.293 0.000 1.064 243 A CA 0.180 52.098 52.037 -0.198 0.000 0.727 243 A CB 1.607 20.364 19.000 -0.406 0.000 1.284 243 A HN 1.244 nan 8.150 nan 0.000 0.415 244 G N 0.214 108.839 108.800 -0.292 0.000 2.384 244 G HA2 0.231 4.192 3.960 0.003 0.000 0.150 244 G HA3 0.231 4.192 3.960 0.003 0.000 0.150 244 G C -1.027 173.913 174.900 0.068 0.000 1.269 244 G CA -0.073 44.890 45.100 -0.229 0.000 1.094 244 G HN 0.898 nan 8.290 nan 0.000 0.467 245 D N 1.546 122.028 120.400 0.137 0.000 2.660 245 D HA 0.188 4.830 4.640 0.003 0.000 0.253 245 D C 2.025 178.418 176.300 0.155 0.000 1.256 245 D CA 0.913 55.018 54.000 0.175 0.000 0.914 245 D CB 0.716 41.610 40.800 0.157 0.000 1.137 245 D HN 0.625 nan 8.370 nan 0.000 0.542 246 S N 3.917 119.705 115.700 0.147 0.000 2.447 246 S HA -0.159 4.313 4.470 0.003 0.000 0.233 246 S C 1.814 176.491 174.600 0.129 0.000 1.006 246 S CA 0.385 58.659 58.200 0.122 0.000 0.957 246 S CB 0.140 63.399 63.200 0.098 0.000 0.773 246 S HN 0.569 nan 8.310 nan 0.000 0.507 247 R N 0.979 121.557 120.500 0.130 0.000 2.062 247 R HA 0.153 4.494 4.340 0.003 0.000 0.229 247 R C 2.227 178.641 176.300 0.190 0.000 1.128 247 R CA 1.161 57.341 56.100 0.133 0.000 0.960 247 R CB -0.389 29.974 30.300 0.105 0.000 0.855 247 R HN 0.444 nan 8.270 nan 0.000 0.432 248 L N 0.736 122.096 121.223 0.228 0.000 2.056 248 L HA -0.157 4.185 4.340 0.003 0.000 0.207 248 L C 2.409 179.532 176.870 0.422 0.000 1.078 248 L CA 1.024 56.076 54.840 0.353 0.000 0.749 248 L CB -0.338 41.951 42.059 0.384 0.000 0.901 248 L HN 0.259 nan 8.230 nan 0.000 0.433 249 L N -0.471 120.937 121.223 0.309 0.000 2.141 249 L HA -0.188 4.154 4.340 0.003 0.000 0.209 249 L C 2.522 179.528 176.870 0.228 0.000 1.094 249 L CA 0.777 55.788 54.840 0.286 0.000 0.763 249 L CB -0.334 41.835 42.059 0.183 0.000 0.908 249 L HN 0.244 nan 8.230 nan 0.000 0.437 250 E N 0.647 120.962 120.200 0.192 0.000 2.152 250 E HA -0.166 4.186 4.350 0.003 0.000 0.192 250 E C 2.060 178.762 176.600 0.170 0.000 0.983 250 E CA 1.243 57.731 56.400 0.147 0.000 0.818 250 E CB 0.144 29.916 29.700 0.120 0.000 0.758 250 E HN 0.285 nan 8.360 nan 0.000 0.467 251 K N -0.975 119.577 120.400 0.253 0.000 2.116 251 K HA -0.116 4.206 4.320 0.003 0.000 0.203 251 K C 2.026 178.762 176.600 0.227 0.000 1.052 251 K CA 1.011 57.494 56.287 0.326 0.000 0.952 251 K CB -0.302 32.481 32.500 0.472 0.000 0.729 251 K HN 0.152 nan 8.250 nan 0.000 0.446 252 Y N 2.823 123.008 120.300 -0.191 0.000 2.224 252 Y HA -0.232 4.319 4.550 0.003 0.000 0.289 252 Y C 2.233 178.033 175.900 -0.168 0.000 1.146 252 Y CA 1.383 59.048 58.100 -0.726 0.000 1.182 252 Y CB -0.154 38.012 38.460 -0.490 0.000 0.983 252 Y HN -0.069 nan 8.280 nan 0.000 0.524 253 K N 0.022 120.393 120.400 -0.047 0.000 2.032 253 K HA -0.210 4.111 4.320 0.003 0.000 0.209 253 K C 2.217 178.791 176.600 -0.043 0.000 1.048 253 K CA 1.552 57.797 56.287 -0.071 0.000 0.927 253 K CB -0.434 32.075 32.500 0.015 0.000 0.712 253 K HN 0.315 nan 8.250 nan 0.000 0.441 254 A N 0.615 123.465 122.820 0.050 0.000 1.930 254 A HA -0.136 4.186 4.320 0.003 0.000 0.217 254 A C 1.993 179.708 177.584 0.218 0.000 1.175 254 A CA 1.275 53.379 52.037 0.110 0.000 0.627 254 A CB -0.790 18.311 19.000 0.168 0.000 0.815 254 A HN 0.558 nan 8.150 nan 0.000 0.443 255 F N 0.828 120.808 119.950 0.050 0.000 2.134 255 F HA -0.109 4.420 4.527 0.003 0.000 0.299 255 F C 2.242 178.099 175.800 0.095 0.000 1.097 255 F CA 1.641 59.709 58.000 0.113 0.000 1.264 255 F CB -0.302 38.712 39.000 0.023 0.000 1.001 255 F HN 0.111 nan 8.300 nan 0.000 0.479 256 R N 0.143 120.495 120.500 -0.245 0.000 2.193 256 R HA -0.066 4.276 4.340 0.003 0.000 0.229 256 R C 2.376 178.566 176.300 -0.183 0.000 1.110 256 R CA 0.751 56.658 56.100 -0.321 0.000 0.988 256 R CB -0.682 29.392 30.300 -0.376 0.000 0.871 256 R HN 0.394 nan 8.270 nan 0.000 0.458 257 A N 0.348 123.068 122.820 -0.166 0.000 1.978 257 A HA -0.188 4.134 4.320 0.003 0.000 0.220 257 A C 1.418 178.814 177.584 -0.313 0.000 1.170 257 A CA 1.246 53.128 52.037 -0.258 0.000 0.636 257 A CB -0.465 18.314 19.000 -0.369 0.000 0.810 257 A HN 0.349 nan 8.150 nan 0.000 0.448 258 Y N -0.555 119.653 120.300 -0.154 0.000 2.517 258 Y HA 0.174 4.726 4.550 0.003 0.000 0.281 258 Y C 1.903 177.706 175.900 -0.162 0.000 1.125 258 Y CA 0.522 58.539 58.100 -0.138 0.000 1.283 258 Y CB -0.124 38.256 38.460 -0.134 0.000 1.042 258 Y HN 0.167 nan 8.280 nan 0.000 0.547 259 L N -1.202 119.978 121.223 -0.072 0.000 2.240 259 L HA 0.140 4.482 4.340 0.003 0.000 0.211 259 L C 1.756 178.510 176.870 -0.194 0.000 1.106 259 L CA 0.862 55.635 54.840 -0.112 0.000 0.793 259 L CB -0.630 41.422 42.059 -0.011 0.000 0.927 259 L HN 0.372 nan 8.230 nan 0.000 0.446 260 G N -0.481 108.247 108.800 -0.121 0.000 2.176 260 G HA2 -0.320 3.641 3.960 0.003 0.000 0.252 260 G HA3 -0.320 3.641 3.960 0.003 0.000 0.252 260 G C -0.165 174.624 174.900 -0.184 0.000 1.024 260 G CA -0.261 44.757 45.100 -0.137 0.000 0.755 260 G HN 0.337 nan 8.290 nan 0.000 0.507 261 Y N 2.030 122.303 120.300 -0.045 0.000 2.667 261 Y HA 0.445 4.997 4.550 0.003 0.000 0.340 261 Y C 1.492 177.350 175.900 -0.070 0.000 1.303 261 Y CA 0.384 58.481 58.100 -0.004 0.000 1.769 261 Y CB -0.004 38.498 38.460 0.069 0.000 1.804 261 Y HN 0.389 nan 8.280 nan 0.000 0.451 262 T N -2.955 111.568 114.554 -0.052 0.000 2.942 262 T HA 0.759 5.111 4.350 0.003 0.000 0.289 262 T C -0.339 174.265 174.700 -0.160 0.000 1.044 262 T CA -1.017 60.926 62.100 -0.261 0.000 1.023 262 T CB 2.230 70.924 68.868 -0.289 0.000 1.123 262 T HN 0.181 nan 8.240 nan 0.000 0.512 263 S N -0.413 115.161 115.700 -0.210 0.000 2.546 263 S HA 0.685 5.157 4.470 0.003 0.000 0.274 263 S C -0.216 174.332 174.600 -0.086 0.000 1.121 263 S CA -0.505 57.662 58.200 -0.054 0.000 0.887 263 S CB 1.074 64.362 63.200 0.147 0.000 1.094 263 S HN 1.268 nan 8.310 nan 0.000 0.474 264 A N 3.228 126.009 122.820 -0.065 0.000 2.565 264 A HA 0.142 4.463 4.320 0.003 0.000 0.237 264 A C 1.043 178.603 177.584 -0.040 0.000 1.053 264 A CA 0.084 52.079 52.037 -0.070 0.000 0.755 264 A CB -0.257 18.708 19.000 -0.058 0.000 0.980 264 A HN 0.898 nan 8.150 nan 0.000 0.506 265 N N 1.779 120.447 118.700 -0.053 0.000 2.272 265 N HA -0.155 4.587 4.740 0.003 0.000 0.185 265 N C 1.825 177.306 175.510 -0.048 0.000 1.014 265 N CA 1.717 54.745 53.050 -0.037 0.000 0.870 265 N CB -0.426 38.037 38.487 -0.040 0.000 0.975 265 N HN 0.775 nan 8.380 nan 0.000 0.433 266 A N 0.811 123.599 122.820 -0.053 0.000 1.930 266 A HA -0.050 4.271 4.320 0.003 0.000 0.217 266 A C 2.067 179.634 177.584 -0.028 0.000 1.175 266 A CA 0.759 52.774 52.037 -0.036 0.000 0.627 266 A CB -0.325 18.659 19.000 -0.026 0.000 0.815 266 A HN 0.110 nan 8.150 nan 0.000 0.443 267 I N 0.159 120.722 120.570 -0.013 0.000 2.252 267 I HA -0.238 3.934 4.170 0.003 0.000 0.245 267 I C 2.538 178.673 176.117 0.030 0.000 1.102 267 I CA 1.414 62.717 61.300 0.005 0.000 1.385 267 I CB -1.456 36.559 38.000 0.024 0.000 1.064 267 I HN 0.502 nan 8.210 nan 0.000 0.414 268 Q N 0.158 119.993 119.800 0.057 0.000 2.124 268 Q HA -0.183 4.159 4.340 0.003 0.000 0.202 268 Q C 2.174 178.193 176.000 0.033 0.000 0.977 268 Q CA 0.972 56.835 55.803 0.101 0.000 0.850 268 Q CB -0.046 28.779 28.738 0.146 0.000 0.901 268 Q HN 0.330 nan 8.270 nan 0.000 0.429 269 K N 0.759 121.123 120.400 -0.061 0.000 2.057 269 K HA -0.075 4.246 4.320 0.003 0.000 0.207 269 K C 2.032 178.583 176.600 -0.081 0.000 1.049 269 K CA 1.251 57.446 56.287 -0.155 0.000 0.931 269 K CB -0.390 31.823 32.500 -0.478 0.000 0.714 269 K HN 0.176 nan 8.250 nan 0.000 0.440 270 A N 0.810 123.590 122.820 -0.066 0.000 1.933 270 A HA -0.127 4.195 4.320 0.003 0.000 0.218 270 A C 2.395 179.934 177.584 -0.075 0.000 1.175 270 A CA 2.008 53.997 52.037 -0.079 0.000 0.628 270 A CB -0.507 18.438 19.000 -0.092 0.000 0.814 270 A HN 0.249 nan 8.150 nan 0.000 0.444 271 S N -0.742 114.952 115.700 -0.010 0.000 2.368 271 S HA -0.178 4.293 4.470 0.003 0.000 0.225 271 S C 1.966 176.664 174.600 0.164 0.000 1.030 271 S CA 1.373 59.599 58.200 0.044 0.000 0.999 271 S CB -0.271 63.024 63.200 0.157 0.000 0.844 271 S HN 0.754 nan 8.310 nan 0.000 0.459 272 E N 1.222 121.522 120.200 0.167 0.000 2.077 272 E HA -0.158 4.193 4.350 0.003 0.000 0.193 272 E C 2.158 178.874 176.600 0.194 0.000 0.989 272 E CA 1.027 57.550 56.400 0.205 0.000 0.800 272 E CB -0.246 29.519 29.700 0.108 0.000 0.746 272 E HN 0.470 nan 8.360 nan 0.000 0.452 273 A N 1.257 124.152 122.820 0.126 0.000 1.902 273 A HA -0.131 4.191 4.320 0.003 0.000 0.217 273 A C 2.393 180.144 177.584 0.278 0.000 1.181 273 A CA 1.910 54.069 52.037 0.204 0.000 0.623 273 A CB -0.770 18.336 19.000 0.176 0.000 0.818 273 A HN 0.427 nan 8.150 nan 0.000 0.443 274 A N -1.315 121.536 122.820 0.052 0.000 1.877 274 A HA -0.163 4.159 4.320 0.003 0.000 0.216 274 A C 2.001 179.665 177.584 0.133 0.000 1.186 274 A CA 1.365 53.383 52.037 -0.033 0.000 0.620 274 A CB -0.961 17.858 19.000 -0.301 0.000 0.822 274 A HN 0.755 nan 8.150 nan 0.000 0.443 275 W N -0.209 121.170 121.300 0.132 0.000 2.425 275 W HA 0.033 4.695 4.660 0.003 0.000 0.277 275 W C 1.854 178.481 176.519 0.179 0.000 1.231 275 W CA 0.542 57.949 57.345 0.103 0.000 1.248 275 W CB -0.232 29.261 29.460 0.055 0.000 1.117 275 W HN 0.212 nan 8.180 nan 0.000 0.568 276 L N -0.526 120.924 121.223 0.379 0.000 2.291 276 L HA -0.029 4.313 4.340 0.003 0.000 0.214 276 L C 0.390 177.407 176.870 0.244 0.000 1.120 276 L CA 0.658 55.665 54.840 0.278 0.000 0.799 276 L CB -0.444 41.737 42.059 0.203 0.000 0.925 276 L HN -0.191 nan 8.230 nan 0.000 0.446 277 D N -1.396 119.179 120.400 0.292 0.000 2.192 277 D HA 0.121 4.763 4.640 0.003 0.000 0.246 277 D C 0.096 176.570 176.300 0.290 0.000 1.042 277 D CA -0.330 53.814 54.000 0.240 0.000 0.847 277 D CB 1.332 42.242 40.800 0.184 0.000 1.186 277 D HN -0.128 nan 8.370 nan 0.000 0.461 278 D N 2.079 122.578 120.400 0.164 0.000 2.423 278 D HA 0.080 4.722 4.640 0.003 0.000 0.208 278 D C 1.640 177.947 176.300 0.012 0.000 1.068 278 D CA 0.191 54.247 54.000 0.095 0.000 0.860 278 D CB 0.315 41.172 40.800 0.096 0.000 0.992 278 D HN 0.358 nan 8.370 nan 0.000 0.504 279 R N 0.700 121.220 120.500 0.034 0.000 2.070 279 R HA -0.129 4.213 4.340 0.003 0.000 0.233 279 R C 2.419 178.708 176.300 -0.017 0.000 1.137 279 R CA 1.472 57.569 56.100 -0.005 0.000 0.945 279 R CB -0.628 29.650 30.300 -0.037 0.000 0.845 279 R HN 0.406 nan 8.270 nan 0.000 0.430 280 H N 0.200 119.253 119.070 -0.029 0.000 2.387 280 H HA 0.054 4.612 4.556 0.003 0.000 0.299 280 H C 1.779 177.082 175.328 -0.043 0.000 1.090 280 H CA 1.456 57.460 56.048 -0.073 0.000 1.332 280 H CB -0.344 29.496 29.762 0.129 0.000 1.386 280 H HN 0.237 nan 8.280 nan 0.000 0.516 281 A N 1.376 123.784 122.820 -0.687 0.000 1.877 281 A HA -0.219 4.103 4.320 0.003 0.000 0.216 281 A C 2.440 179.968 177.584 -0.093 0.000 1.186 281 A CA 1.852 53.698 52.037 -0.319 0.000 0.620 281 A CB -0.565 18.280 19.000 -0.258 0.000 0.822 281 A HN 0.507 nan 8.150 nan 0.000 0.443 282 E N -0.558 119.581 120.200 -0.102 0.000 2.085 282 E HA -0.204 4.148 4.350 0.003 0.000 0.194 282 E C 1.630 178.162 176.600 -0.115 0.000 0.994 282 E CA 1.578 57.928 56.400 -0.083 0.000 0.801 282 E CB -0.563 29.106 29.700 -0.052 0.000 0.743 282 E HN 0.567 nan 8.360 nan 0.000 0.453 283 F N -0.217 119.547 119.950 -0.310 0.000 2.095 283 F HA -0.195 4.334 4.527 0.003 0.000 0.298 283 F C 1.599 177.119 175.800 -0.467 0.000 1.104 283 F CA 1.647 59.392 58.000 -0.424 0.000 1.232 283 F CB -0.309 38.344 39.000 -0.578 0.000 0.987 283 F HN 0.053 nan 8.300 nan 0.000 0.475 284 F N 0.344 120.206 119.950 -0.147 0.000 2.163 284 F HA 0.011 4.540 4.527 0.003 0.000 0.297 284 F C 2.662 178.221 175.800 -0.402 0.000 1.094 284 F CA 1.377 59.139 58.000 -0.397 0.000 1.290 284 F CB -1.255 37.664 39.000 -0.135 0.000 1.017 284 F HN -0.129 nan 8.300 nan 0.000 0.483 285 R N 0.697 121.200 120.500 0.004 0.000 2.091 285 R HA -0.190 4.152 4.340 0.003 0.000 0.238 285 R C 1.971 178.197 176.300 -0.123 0.000 1.136 285 R CA 1.677 57.777 56.100 -0.000 0.000 0.959 285 R CB -0.329 29.880 30.300 -0.152 0.000 0.856 285 R HN 0.204 nan 8.270 nan 0.000 0.437 286 N N 0.750 119.315 118.700 -0.225 0.000 2.104 286 N HA -0.182 4.559 4.740 0.003 0.000 0.190 286 N C 1.821 177.180 175.510 -0.252 0.000 1.024 286 N CA 1.533 54.439 53.050 -0.239 0.000 0.853 286 N CB -0.246 38.062 38.487 -0.300 0.000 1.008 286 N HN 0.326 nan 8.380 nan 0.000 0.424 287 I N -0.188 120.146 120.570 -0.394 0.000 2.202 287 I HA -0.266 3.906 4.170 0.003 0.000 0.242 287 I C 1.648 177.655 176.117 -0.183 0.000 1.091 287 I CA 1.038 62.111 61.300 -0.378 0.000 1.368 287 I CB -0.327 37.308 38.000 -0.608 0.000 1.058 287 I HN 0.058 nan 8.210 nan 0.000 0.410 288 Y N 0.863 121.162 120.300 -0.001 0.000 2.293 288 Y HA -0.131 4.420 4.550 0.003 0.000 0.291 288 Y C 2.619 178.535 175.900 0.027 0.000 1.137 288 Y CA 0.729 58.870 58.100 0.067 0.000 1.202 288 Y CB -1.151 37.399 38.460 0.150 0.000 0.990 288 Y HN 0.107 nan 8.280 nan 0.000 0.537 289 A N 0.677 123.554 122.820 0.095 0.000 1.877 289 A HA -0.212 4.109 4.320 0.003 0.000 0.216 289 A C 2.122 179.721 177.584 0.024 0.000 1.186 289 A CA 1.981 54.034 52.037 0.027 0.000 0.620 289 A CB -0.722 18.250 19.000 -0.047 0.000 0.822 289 A HN 0.415 nan 8.150 nan 0.000 0.443 290 N N 0.587 119.283 118.700 -0.007 0.000 2.309 290 N HA -0.113 4.629 4.740 0.003 0.000 0.182 290 N C 1.281 176.808 175.510 0.029 0.000 1.018 290 N CA 1.213 54.259 53.050 -0.008 0.000 0.876 290 N CB -0.530 37.930 38.487 -0.047 0.000 0.972 290 N HN 0.484 nan 8.380 nan 0.000 0.434 291 N N 1.140 119.883 118.700 0.071 0.000 2.106 291 N HA -0.033 4.709 4.740 0.003 0.000 0.188 291 N C 1.923 177.503 175.510 0.116 0.000 1.029 291 N CA 0.553 53.670 53.050 0.112 0.000 0.848 291 N CB -0.519 38.079 38.487 0.185 0.000 1.007 291 N HN 0.249 nan 8.380 nan 0.000 0.423 292 L N 1.057 122.355 121.223 0.126 0.000 2.046 292 L HA -0.136 4.206 4.340 0.003 0.000 0.208 292 L C 2.177 179.096 176.870 0.081 0.000 1.077 292 L CA 1.199 56.109 54.840 0.117 0.000 0.747 292 L CB -0.326 41.796 42.059 0.105 0.000 0.896 292 L HN 0.166 nan 8.230 nan 0.000 0.432 293 K N -0.158 120.273 120.400 0.052 0.000 2.026 293 K HA -0.219 4.103 4.320 0.003 0.000 0.208 293 K C 2.042 178.652 176.600 0.017 0.000 1.048 293 K CA 1.284 57.589 56.287 0.029 0.000 0.929 293 K CB -0.337 32.170 32.500 0.012 0.000 0.713 293 K HN 0.080 nan 8.250 nan 0.000 0.439 294 L N 1.249 122.479 121.223 0.013 0.000 2.017 294 L HA -0.139 4.203 4.340 0.003 0.000 0.208 294 L C 2.244 179.082 176.870 -0.054 0.000 1.073 294 L CA 1.943 56.772 54.840 -0.019 0.000 0.745 294 L CB -0.792 41.260 42.059 -0.012 0.000 0.894 294 L HN 0.139 nan 8.230 nan 0.000 0.432 295 A N -0.389 122.429 122.820 -0.004 0.000 1.908 295 A HA -0.287 4.035 4.320 0.003 0.000 0.218 295 A C 2.571 180.176 177.584 0.034 0.000 1.181 295 A CA 2.031 54.069 52.037 0.002 0.000 0.627 295 A CB -0.724 18.428 19.000 0.253 0.000 0.818 295 A HN 0.541 nan 8.150 nan 0.000 0.445 296 R N -0.212 120.332 120.500 0.073 0.000 2.092 296 R HA -0.103 4.239 4.340 0.003 0.000 0.231 296 R C 2.033 178.349 176.300 0.027 0.000 1.119 296 R CA 1.631 57.778 56.100 0.078 0.000 0.970 296 R CB -0.188 30.151 30.300 0.064 0.000 0.864 296 R HN 0.544 nan 8.270 nan 0.000 0.440 297 K N -0.006 120.385 120.400 -0.015 0.000 2.097 297 K HA -0.085 4.237 4.320 0.003 0.000 0.205 297 K C 2.040 178.598 176.600 -0.070 0.000 1.050 297 K CA 1.360 57.628 56.287 -0.032 0.000 0.938 297 K CB -0.013 32.464 32.500 -0.039 0.000 0.718 297 K HN 0.241 nan 8.250 nan 0.000 0.442 298 I N 0.051 120.518 120.570 -0.171 0.000 2.277 298 I HA -0.138 4.034 4.170 0.003 0.000 0.243 298 I C 0.293 176.266 176.117 -0.240 0.000 1.094 298 I CA 0.533 61.657 61.300 -0.295 0.000 1.393 298 I CB 0.063 37.732 38.000 -0.552 0.000 1.078 298 I HN -0.067 nan 8.210 nan 0.000 0.417 299 F N 2.443 122.415 119.950 0.037 0.000 2.462 299 F HA 0.127 4.656 4.527 0.003 0.000 0.354 299 F C 0.668 176.482 175.800 0.023 0.000 1.192 299 F CA -0.556 57.463 58.000 0.033 0.000 1.173 299 F CB -0.492 38.529 39.000 0.034 0.000 1.402 299 F HN -0.310 nan 8.300 nan 0.000 0.595 300 K N 2.055 122.554 120.400 0.165 0.000 2.436 300 K HA 0.020 4.342 4.320 0.003 0.000 0.275 300 K C 0.624 177.279 176.600 0.092 0.000 0.999 300 K CA -0.448 55.898 56.287 0.098 0.000 0.980 300 K CB -0.108 32.432 32.500 0.067 0.000 0.919 300 K HN 0.717 nan 8.250 nan 0.000 0.484 301 N N 0.208 118.949 118.700 0.068 0.000 2.714 301 N HA -0.158 4.584 4.740 0.003 0.000 0.252 301 N C -0.747 174.798 175.510 0.059 0.000 1.014 301 N CA 1.309 54.392 53.050 0.055 0.000 0.735 301 N CB -1.304 37.208 38.487 0.043 0.000 0.924 301 N HN 0.667 nan 8.380 nan 0.000 0.540 302 T N 0.644 115.242 114.554 0.074 0.000 2.861 302 T HA 0.437 4.789 4.350 0.003 0.000 0.287 302 T C 0.067 174.793 174.700 0.043 0.000 1.003 302 T CA -0.685 61.454 62.100 0.065 0.000 0.977 302 T CB 2.348 71.268 68.868 0.088 0.000 0.996 302 T HN 0.138 nan 8.240 nan 0.000 0.448 303 L N 4.550 125.779 121.223 0.010 0.000 2.315 303 L HA 0.551 4.893 4.340 0.003 0.000 0.283 303 L C -1.000 175.772 176.870 -0.164 0.000 1.089 303 L CA -0.093 54.691 54.840 -0.093 0.000 0.833 303 L CB -0.288 41.690 42.059 -0.136 0.000 1.170 303 L HN 0.596 nan 8.230 nan 0.000 0.442 304 I N 6.202 126.694 120.570 -0.129 0.000 2.420 304 I HA 0.212 4.384 4.170 0.003 0.000 0.282 304 I C -0.836 175.249 176.117 -0.054 0.000 1.019 304 I CA -0.781 60.481 61.300 -0.063 0.000 1.130 304 I CB 0.753 38.794 38.000 0.070 0.000 1.262 304 I HN 0.426 nan 8.210 nan 0.000 0.454 305 Y N 7.309 127.662 120.300 0.088 0.000 2.497 305 Y HA 0.129 4.681 4.550 0.003 0.000 0.334 305 Y C -1.429 174.522 175.900 0.085 0.000 1.199 305 Y CA -1.735 56.445 58.100 0.132 0.000 1.425 305 Y CB 0.145 38.721 38.460 0.193 0.000 1.291 305 Y HN 0.405 nan 8.280 nan 0.000 0.562 306 P HA 0.071 nan 4.420 nan 0.000 0.246 306 P C -1.503 175.508 177.300 -0.482 0.000 1.686 306 P CA 0.545 63.531 63.100 -0.191 0.000 0.867 306 P CB -0.512 31.021 31.700 -0.278 0.000 1.733 307 Y N -1.383 119.017 120.300 0.166 0.000 2.597 307 Y HA 0.396 4.948 4.550 0.003 0.000 0.340 307 Y C 0.803 176.728 175.900 0.042 0.000 1.097 307 Y CA -0.461 57.719 58.100 0.133 0.000 1.037 307 Y CB 1.498 40.013 38.460 0.092 0.000 1.305 307 Y HN 0.134 nan 8.280 nan 0.000 0.463 308 S N 0.661 116.436 115.700 0.125 0.000 3.756 308 S HA -0.250 4.222 4.470 0.003 0.000 0.640 308 S C -0.541 173.931 174.600 -0.213 0.000 2.059 308 S CA 0.742 58.810 58.200 -0.220 0.000 2.224 308 S CB -1.225 61.754 63.200 -0.368 0.000 0.327 308 S HN 1.421 nan 8.310 nan 0.000 1.789 309 F N -0.907 118.776 119.950 -0.445 0.000 2.735 309 F HA 0.697 5.226 4.527 0.003 0.000 0.304 309 F C -0.135 175.420 175.800 -0.408 0.000 1.119 309 F CA -1.647 56.113 58.000 -0.400 0.000 1.280 309 F CB -0.913 37.755 39.000 -0.554 0.000 0.994 309 F HN 0.548 nan 8.300 nan 0.000 0.520 310 Y N 0.096 120.483 120.300 0.146 0.000 2.453 310 Y HA 0.673 5.225 4.550 0.003 0.000 0.326 310 Y C -0.050 175.918 175.900 0.114 0.000 1.186 310 Y CA -2.001 56.176 58.100 0.128 0.000 1.200 310 Y CB 1.645 40.104 38.460 -0.002 0.000 1.247 310 Y HN -0.191 nan 8.280 nan 0.000 0.482 311 V N 2.052 122.147 119.914 0.302 0.000 2.483 311 V HA 0.159 4.281 4.120 0.003 0.000 0.297 311 V C -1.434 174.752 176.094 0.154 0.000 1.027 311 V CA -1.055 61.354 62.300 0.182 0.000 0.855 311 V CB 1.240 33.145 31.823 0.137 0.000 0.995 311 V HN 0.610 nan 8.190 nan 0.000 0.424 312 Y N 5.882 126.152 120.300 -0.050 0.000 2.751 312 Y HA 0.559 5.111 4.550 0.003 0.000 0.333 312 Y C -0.371 175.544 175.900 0.026 0.000 1.122 312 Y CA -0.907 57.137 58.100 -0.093 0.000 1.367 312 Y CB 1.014 39.299 38.460 -0.292 0.000 1.242 312 Y HN 0.598 nan 8.280 nan 0.000 0.505 313 L N 9.107 130.255 121.223 -0.126 0.000 2.278 313 L HA 0.495 4.837 4.340 0.003 0.000 0.287 313 L C -2.514 174.166 176.870 -0.317 0.000 1.072 313 L CA -2.185 52.503 54.840 -0.252 0.000 0.819 313 L CB 0.525 42.316 42.059 -0.447 0.000 1.176 313 L HN 0.367 nan 8.230 nan 0.000 0.435 314 P HA 0.205 nan 4.420 nan 0.000 0.271 314 P C -1.123 175.826 177.300 -0.584 0.000 1.226 314 P CA -0.027 62.672 63.100 -0.668 0.000 0.765 314 P CB 0.920 32.386 31.700 -0.390 0.000 0.835 315 V N 0.183 119.713 119.914 -0.641 0.000 3.167 315 V HA 0.336 4.458 4.120 0.003 0.000 0.310 315 V C 1.175 177.056 176.094 -0.355 0.000 1.207 315 V CA -0.592 61.378 62.300 -0.550 0.000 1.059 315 V CB 1.468 32.786 31.823 -0.842 0.000 1.079 315 V HN 0.178 nan 8.190 nan 0.000 0.446 316 Q N 0.093 119.774 119.800 -0.198 0.000 1.993 316 Q HA 0.044 4.386 4.340 0.003 0.000 0.202 316 Q C 0.988 176.917 176.000 -0.119 0.000 0.984 316 Q CA 2.071 57.800 55.803 -0.124 0.000 0.837 316 Q CB -0.260 28.453 28.738 -0.042 0.000 0.902 316 Q HN 0.899 nan 8.270 nan 0.000 0.423 317 N N -1.094 117.561 118.700 -0.074 0.000 2.430 317 N HA 0.259 5.001 4.740 0.003 0.000 0.290 317 N C 0.651 176.136 175.510 -0.042 0.000 1.063 317 N CA 0.407 53.422 53.050 -0.058 0.000 0.883 317 N CB 1.796 40.275 38.487 -0.013 0.000 1.465 317 N HN 0.253 nan 8.380 nan 0.000 0.493 318 G N 2.478 111.221 108.800 -0.096 0.000 2.446 318 G HA2 -0.247 3.715 3.960 0.003 0.000 0.217 318 G HA3 -0.247 3.715 3.960 0.003 0.000 0.217 318 G C 1.054 175.932 174.900 -0.036 0.000 1.168 318 G CA 0.870 45.916 45.100 -0.089 0.000 0.771 318 G HN 0.718 nan 8.290 nan 0.000 0.551 319 E N 0.547 120.701 120.200 -0.078 0.000 2.031 319 E HA -0.139 4.213 4.350 0.003 0.000 0.193 319 E C 2.552 179.167 176.600 0.025 0.000 0.994 319 E CA 1.032 57.402 56.400 -0.049 0.000 0.800 319 E CB -0.112 29.569 29.700 -0.031 0.000 0.752 319 E HN 0.266 nan 8.360 nan 0.000 0.447 320 N N 0.468 119.193 118.700 0.041 0.000 2.166 320 N HA -0.159 4.583 4.740 0.003 0.000 0.186 320 N C 1.550 177.108 175.510 0.081 0.000 1.019 320 N CA 0.799 53.883 53.050 0.057 0.000 0.856 320 N CB -0.436 38.085 38.487 0.057 0.000 0.993 320 N HN 0.114 nan 8.380 nan 0.000 0.426 321 F N 1.487 121.414 119.950 -0.040 0.000 2.146 321 F HA -0.037 4.492 4.527 0.003 0.000 0.298 321 F C 2.163 177.934 175.800 -0.048 0.000 1.096 321 F CA 1.146 59.121 58.000 -0.041 0.000 1.275 321 F CB -0.280 38.682 39.000 -0.063 0.000 1.008 321 F HN 0.032 nan 8.300 nan 0.000 0.480 322 A N 0.115 122.993 122.820 0.098 0.000 1.902 322 A HA -0.218 4.103 4.320 0.003 0.000 0.217 322 A C 2.222 179.792 177.584 -0.023 0.000 1.181 322 A CA 1.954 54.004 52.037 0.023 0.000 0.623 322 A CB -0.693 18.331 19.000 0.040 0.000 0.818 322 A HN 0.426 nan 8.150 nan 0.000 0.443 323 K N -0.964 119.436 120.400 -0.000 0.000 2.002 323 K HA -0.096 4.226 4.320 0.003 0.000 0.209 323 K C 2.191 178.782 176.600 -0.015 0.000 1.048 323 K CA 1.903 58.208 56.287 0.030 0.000 0.930 323 K CB -0.416 32.106 32.500 0.037 0.000 0.714 323 K HN 0.486 nan 8.250 nan 0.000 0.438 324 T N 1.733 116.227 114.554 -0.100 0.000 2.684 324 T HA -0.132 4.220 4.350 0.003 0.000 0.267 324 T C 1.785 176.288 174.700 -0.329 0.000 1.036 324 T CA 1.099 63.099 62.100 -0.166 0.000 1.148 324 T CB -0.196 68.573 68.868 -0.166 0.000 0.863 324 T HN 0.103 nan 8.240 nan 0.000 0.436 325 L N -0.582 120.342 121.223 -0.499 0.000 2.046 325 L HA -0.100 4.242 4.340 0.003 0.000 0.208 325 L C 2.421 179.138 176.870 -0.256 0.000 1.077 325 L CA 1.522 56.009 54.840 -0.589 0.000 0.747 325 L CB -0.451 41.261 42.059 -0.579 0.000 0.896 325 L HN 0.287 nan 8.230 nan 0.000 0.432 326 Y N 0.774 120.938 120.300 -0.226 0.000 2.163 326 Y HA -0.313 4.239 4.550 0.003 0.000 0.288 326 Y C 2.743 178.580 175.900 -0.104 0.000 1.136 326 Y CA 1.918 59.942 58.100 -0.127 0.000 1.147 326 Y CB -0.272 38.146 38.460 -0.070 0.000 0.987 326 Y HN 0.161 nan 8.280 nan 0.000 0.509 327 Q N 0.646 120.386 119.800 -0.100 0.000 2.061 327 Q HA -0.203 4.139 4.340 0.003 0.000 0.204 327 Q C 1.692 177.592 176.000 -0.167 0.000 0.984 327 Q CA 2.458 58.175 55.803 -0.144 0.000 0.846 327 Q CB -0.429 28.281 28.738 -0.047 0.000 0.902 327 Q HN 0.461 nan 8.270 nan 0.000 0.421 328 N N -0.865 117.747 118.700 -0.148 0.000 2.368 328 N HA -0.041 4.701 4.740 0.003 0.000 0.176 328 N C 0.812 176.262 175.510 -0.101 0.000 1.021 328 N CA 1.030 54.026 53.050 -0.090 0.000 0.888 328 N CB 0.262 38.748 38.487 -0.002 0.000 0.995 328 N HN 0.312 nan 8.380 nan 0.000 0.437 329 E N -0.750 119.346 120.200 -0.173 0.000 2.539 329 E HA 0.192 4.544 4.350 0.003 0.000 0.215 329 E C 0.855 177.376 176.600 -0.132 0.000 0.965 329 E CA 0.132 56.455 56.400 -0.127 0.000 1.019 329 E CB 0.666 30.281 29.700 -0.142 0.000 1.059 329 E HN 0.282 nan 8.360 nan 0.000 0.496 330 G N 2.200 110.875 108.800 -0.209 0.000 2.168 330 G HA2 -0.307 3.655 3.960 0.003 0.000 0.263 330 G HA3 -0.307 3.655 3.960 0.003 0.000 0.263 330 G C 0.376 175.290 174.900 0.022 0.000 0.977 330 G CA 0.475 45.443 45.100 -0.219 0.000 0.659 330 G HN 0.281 nan 8.290 nan 0.000 0.533 331 I N 1.137 121.724 120.570 0.028 0.000 2.371 331 I HA 0.360 4.532 4.170 0.003 0.000 0.290 331 I C 0.778 176.986 176.117 0.152 0.000 1.028 331 I CA -0.552 60.788 61.300 0.067 0.000 1.345 331 I CB 0.940 38.942 38.000 0.004 0.000 1.407 331 I HN -0.005 nan 8.210 nan 0.000 0.501 332 I N 6.393 127.054 120.570 0.151 0.000 2.331 332 I HA 0.265 4.437 4.170 0.003 0.000 0.292 332 I C 0.464 176.633 176.117 0.087 0.000 0.998 332 I CA -0.088 61.268 61.300 0.094 0.000 1.267 332 I CB 1.270 39.301 38.000 0.051 0.000 1.386 332 I HN 0.611 nan 8.210 nan 0.000 0.476 333 T N 3.930 118.529 114.554 0.074 0.000 2.916 333 T HA 0.629 4.981 4.350 0.003 0.000 0.292 333 T C -0.835 173.914 174.700 0.081 0.000 1.064 333 T CA -0.860 61.300 62.100 0.100 0.000 1.011 333 T CB 2.003 70.954 68.868 0.139 0.000 1.152 333 T HN 0.288 nan 8.240 nan 0.000 0.510 334 L N 2.467 123.740 121.223 0.083 0.000 2.276 334 L HA 0.564 4.906 4.340 0.003 0.000 0.286 334 L C -2.743 174.116 176.870 -0.018 0.000 1.024 334 L CA -2.299 52.584 54.840 0.072 0.000 0.826 334 L CB 0.934 43.054 42.059 0.102 0.000 1.211 334 L HN 0.430 nan 8.230 nan 0.000 0.422 335 P HA 0.087 nan 4.420 nan 0.000 0.263 335 P C 0.039 177.172 177.300 -0.280 0.000 1.195 335 P CA 0.100 63.014 63.100 -0.309 0.000 0.762 335 P CB 0.951 32.243 31.700 -0.679 0.000 0.799 336 A N 3.847 126.580 122.820 -0.144 0.000 2.121 336 A HA -0.142 4.179 4.320 0.003 0.000 0.218 336 A C 1.826 179.386 177.584 -0.039 0.000 1.154 336 A CA 0.890 52.910 52.037 -0.028 0.000 0.679 336 A CB -1.234 17.813 19.000 0.079 0.000 0.795 336 A HN 0.547 nan 8.150 nan 0.000 0.458 337 L N -1.164 119.976 121.223 -0.139 0.000 2.079 337 L HA -0.180 4.162 4.340 0.003 0.000 0.210 337 L C 1.955 178.851 176.870 0.043 0.000 1.081 337 L CA 1.833 56.628 54.840 -0.074 0.000 0.752 337 L CB -0.631 41.342 42.059 -0.144 0.000 0.896 337 L HN 0.521 nan 8.230 nan 0.000 0.433 338 Y N -0.979 119.310 120.300 -0.018 0.000 2.616 338 Y HA 0.001 4.553 4.550 0.003 0.000 0.296 338 Y C 1.923 177.767 175.900 -0.094 0.000 1.154 338 Y CA 0.232 58.307 58.100 -0.042 0.000 1.325 338 Y CB -0.685 37.762 38.460 -0.023 0.000 1.007 338 Y HN 0.199 nan 8.280 nan 0.000 0.542 339 L N -1.444 119.780 121.223 0.001 0.000 2.693 339 L HA 0.375 4.717 4.340 0.003 0.000 0.235 339 L C 1.151 177.772 176.870 -0.415 0.000 1.127 339 L CA 0.045 54.771 54.840 -0.190 0.000 0.914 339 L CB 0.231 42.211 42.059 -0.132 0.000 1.193 339 L HN 0.131 nan 8.230 nan 0.000 0.502 340 G N -0.714 107.958 108.800 -0.213 0.000 3.015 340 G HA2 0.666 4.627 3.960 0.003 0.000 0.281 340 G HA3 0.666 4.627 3.960 0.003 0.000 0.281 340 G C -1.061 173.859 174.900 0.032 0.000 1.386 340 G CA -0.506 44.517 45.100 -0.129 0.000 0.959 340 G HN -0.198 nan 8.290 nan 0.000 0.522 341 R N -0.895 119.706 120.500 0.169 0.000 2.912 341 R HA 0.409 4.750 4.340 0.003 0.000 0.262 341 R C -0.139 176.235 176.300 0.124 0.000 1.057 341 R CA -0.904 55.298 56.100 0.171 0.000 0.981 341 R CB 0.745 31.192 30.300 0.245 0.000 1.201 341 R HN 0.815 nan 8.270 nan 0.000 0.484 342 N N 0.079 118.835 118.700 0.094 0.000 2.721 342 N HA -0.260 4.482 4.740 0.003 0.000 0.249 342 N C -0.540 175.011 175.510 0.068 0.000 1.072 342 N CA 0.938 54.030 53.050 0.070 0.000 0.710 342 N CB -0.693 37.830 38.487 0.060 0.000 0.993 342 N HN 0.538 nan 8.380 nan 0.000 0.547 343 R N -3.213 117.329 120.500 0.070 0.000 3.989 343 R HA -0.186 4.156 4.340 0.003 0.000 0.377 343 R C 0.473 176.820 176.300 0.079 0.000 1.158 343 R CA 1.365 57.504 56.100 0.065 0.000 1.035 343 R CB -2.239 28.091 30.300 0.051 0.000 1.557 343 R HN 0.505 nan 8.270 nan 0.000 0.551 344 I N 0.458 121.085 120.570 0.096 0.000 2.648 344 I HA 0.387 4.559 4.170 0.003 0.000 0.284 344 I C 1.975 178.172 176.117 0.134 0.000 1.153 344 I CA 1.550 62.925 61.300 0.124 0.000 1.426 344 I CB 0.411 38.489 38.000 0.130 0.000 1.381 344 I HN 0.603 nan 8.210 nan 0.000 0.571 345 G N 4.756 113.674 108.800 0.196 0.000 2.194 345 G HA2 -0.256 3.706 3.960 0.003 0.000 0.236 345 G HA3 -0.256 3.706 3.960 0.003 0.000 0.236 345 G C 1.142 176.120 174.900 0.131 0.000 0.987 345 G CA 0.612 45.835 45.100 0.205 0.000 0.635 345 G HN 0.824 nan 8.290 nan 0.000 0.520 346 A N 0.471 123.344 122.820 0.088 0.000 1.986 346 A HA 0.029 4.351 4.320 0.003 0.000 0.220 346 A C 1.637 179.194 177.584 -0.045 0.000 1.171 346 A CA 2.295 54.337 52.037 0.009 0.000 0.640 346 A CB -0.271 18.740 19.000 0.017 0.000 0.811 346 A HN 0.410 nan 8.150 nan 0.000 0.451 347 D N -2.082 118.288 120.400 -0.050 0.000 2.395 347 D HA 0.302 4.944 4.640 0.003 0.000 0.226 347 D C -0.906 174.995 176.300 -0.665 0.000 1.146 347 D CA 0.256 54.072 54.000 -0.306 0.000 0.830 347 D CB 0.002 40.588 40.800 -0.356 0.000 0.958 347 D HN 0.510 nan 8.370 nan 0.000 0.501 348 Y N -0.395 119.719 120.300 -0.310 0.000 2.553 348 Y HA 0.389 4.941 4.550 0.003 0.000 0.347 348 Y C 0.028 175.695 175.900 -0.389 0.000 1.019 348 Y CA -1.441 56.368 58.100 -0.484 0.000 1.032 348 Y CB 1.921 39.822 38.460 -0.932 0.000 1.284 348 Y HN -0.253 nan 8.280 nan 0.000 0.466 349 V N -0.295 119.489 119.914 -0.216 0.000 2.680 349 V HA 0.691 4.812 4.120 0.003 0.000 0.309 349 V C -0.723 175.317 176.094 -0.089 0.000 1.052 349 V CA -1.177 61.051 62.300 -0.119 0.000 0.908 349 V CB 1.888 33.693 31.823 -0.030 0.000 1.001 349 V HN 0.861 nan 8.190 nan 0.000 0.431 350 R N 3.164 123.662 120.500 -0.004 0.000 2.368 350 R HA 0.737 5.079 4.340 0.003 0.000 0.302 350 R C -1.394 174.978 176.300 0.119 0.000 1.002 350 R CA -0.719 55.422 56.100 0.069 0.000 0.929 350 R CB 1.311 31.641 30.300 0.050 0.000 1.073 350 R HN 0.897 nan 8.270 nan 0.000 0.464 351 L N 3.133 124.464 121.223 0.180 0.000 2.341 351 L HA 0.568 4.910 4.340 0.003 0.000 0.278 351 L C -0.404 176.671 176.870 0.343 0.000 1.005 351 L CA -1.019 53.953 54.840 0.221 0.000 0.818 351 L CB 2.033 44.204 42.059 0.187 0.000 1.259 351 L HN 0.691 nan 8.230 nan 0.000 0.418 352 A N 4.891 127.896 122.820 0.309 0.000 2.273 352 A HA 0.566 4.887 4.320 0.003 0.000 0.320 352 A C -0.108 177.527 177.584 0.086 0.000 1.358 352 A CA -0.455 51.744 52.037 0.270 0.000 0.910 352 A CB 0.167 19.325 19.000 0.264 0.000 1.159 352 A HN 0.752 nan 8.150 nan 0.000 0.526 353 L N 4.196 125.454 121.223 0.059 0.000 2.480 353 L HA 0.127 4.469 4.340 0.003 0.000 0.243 353 L C 0.926 177.765 176.870 -0.053 0.000 1.315 353 L CA -0.228 54.669 54.840 0.096 0.000 1.231 353 L CB -0.082 42.090 42.059 0.189 0.000 1.444 353 L HN 0.694 nan 8.230 nan 0.000 0.409 354 V N -2.705 117.068 119.914 -0.235 0.000 3.342 354 V HA 0.231 4.353 4.120 0.003 0.000 0.322 354 V C 0.175 175.886 176.094 -0.638 0.000 1.370 354 V CA -0.263 61.732 62.300 -0.508 0.000 1.170 354 V CB -1.215 30.137 31.823 -0.785 0.000 1.101 354 V HN 0.299 nan 8.190 nan 0.000 0.442 355 Y N -0.532 119.699 120.300 -0.115 0.000 2.567 355 Y HA 0.663 5.215 4.550 0.003 0.000 0.333 355 Y C 0.456 176.433 175.900 0.128 0.000 1.106 355 Y CA -1.104 56.944 58.100 -0.086 0.000 1.157 355 Y CB 0.747 39.179 38.460 -0.046 0.000 1.277 355 Y HN 0.050 nan 8.280 nan 0.000 0.490 356 D N 0.113 120.744 120.400 0.385 0.000 2.443 356 D HA 0.009 4.651 4.640 0.003 0.000 0.239 356 D C 0.895 177.290 176.300 0.159 0.000 1.136 356 D CA 0.619 54.791 54.000 0.286 0.000 0.879 356 D CB 1.205 42.150 40.800 0.241 0.000 1.195 356 D HN 0.645 nan 8.370 nan 0.000 0.443 357 T N 3.760 118.360 114.554 0.077 0.000 2.653 357 T HA -0.137 4.215 4.350 0.003 0.000 0.268 357 T C -1.030 173.692 174.700 0.037 0.000 1.035 357 T CA 1.456 63.585 62.100 0.048 0.000 1.154 357 T CB -0.882 67.987 68.868 0.002 0.000 0.862 357 T HN 0.523 nan 8.240 nan 0.000 0.441 358 P HA 0.054 nan 4.420 nan 0.000 0.220 358 P C 1.331 178.638 177.300 0.012 0.000 1.148 358 P CA 0.752 63.861 63.100 0.015 0.000 0.803 358 P CB -0.301 31.408 31.700 0.014 0.000 0.782 359 L N -1.772 119.466 121.223 0.026 0.000 2.376 359 L HA -0.056 4.285 4.340 0.003 0.000 0.219 359 L C 2.111 178.954 176.870 -0.044 0.000 1.133 359 L CA 0.832 55.663 54.840 -0.015 0.000 0.816 359 L CB -0.675 41.375 42.059 -0.015 0.000 0.933 359 L HN -0.016 nan 8.230 nan 0.000 0.449 360 L N -1.008 120.215 121.223 0.000 0.000 2.375 360 L HA -0.020 4.322 4.340 0.003 0.000 0.215 360 L C 2.245 179.111 176.870 -0.007 0.000 1.108 360 L CA 0.334 55.178 54.840 0.007 0.000 0.830 360 L CB -0.283 41.813 42.059 0.062 0.000 0.959 360 L HN 0.247 nan 8.230 nan 0.000 0.457 361 E N 0.735 120.926 120.200 -0.015 0.000 2.038 361 E HA -0.292 4.060 4.350 0.003 0.000 0.195 361 E C 1.960 178.541 176.600 -0.031 0.000 1.000 361 E CA 1.509 57.891 56.400 -0.030 0.000 0.803 361 E CB 0.000 29.685 29.700 -0.025 0.000 0.750 361 E HN 0.171 nan 8.360 nan 0.000 0.448 362 K N 0.722 121.109 120.400 -0.022 0.000 1.985 362 K HA -0.104 4.218 4.320 0.003 0.000 0.210 362 K C -0.910 175.692 176.600 0.003 0.000 1.047 362 K CA 1.465 57.745 56.287 -0.012 0.000 0.932 362 K CB -1.083 31.409 32.500 -0.014 0.000 0.716 362 K HN 0.026 nan 8.250 nan 0.000 0.439 363 P HA -0.168 nan 4.420 nan 0.000 0.216 363 P C 1.284 178.633 177.300 0.083 0.000 1.150 363 P CA 1.431 64.549 63.100 0.029 0.000 0.837 363 P CB -0.041 31.659 31.700 -0.000 0.000 0.786 364 L N -0.379 120.878 121.223 0.057 0.000 2.093 364 L HA -0.113 4.229 4.340 0.003 0.000 0.208 364 L C 2.655 179.509 176.870 -0.026 0.000 1.085 364 L CA 1.429 56.301 54.840 0.054 0.000 0.755 364 L CB -0.933 41.061 42.059 -0.108 0.000 0.904 364 L HN -0.013 nan 8.230 nan 0.000 0.435 365 E N 0.417 120.592 120.200 -0.041 0.000 2.077 365 E HA -0.210 4.141 4.350 0.003 0.000 0.193 365 E C 2.290 178.942 176.600 0.086 0.000 0.989 365 E CA 1.160 57.549 56.400 -0.018 0.000 0.800 365 E CB -0.072 29.614 29.700 -0.023 0.000 0.746 365 E HN 0.469 nan 8.360 nan 0.000 0.452 366 I N 1.014 121.653 120.570 0.116 0.000 2.179 366 I HA -0.298 3.874 4.170 0.003 0.000 0.242 366 I C 2.396 178.704 176.117 0.319 0.000 1.088 366 I CA 1.090 62.503 61.300 0.190 0.000 1.357 366 I CB -0.256 37.834 38.000 0.150 0.000 1.051 366 I HN 0.115 nan 8.210 nan 0.000 0.409 367 I N 0.602 121.356 120.570 0.308 0.000 2.151 367 I HA -0.337 3.835 4.170 0.003 0.000 0.243 367 I C 2.627 179.064 176.117 0.533 0.000 1.080 367 I CA 1.628 63.185 61.300 0.428 0.000 1.339 367 I CB -0.356 37.940 38.000 0.494 0.000 1.039 367 I HN 0.265 nan 8.210 nan 0.000 0.409 368 E N 0.980 121.473 120.200 0.489 0.000 2.077 368 E HA -0.231 4.121 4.350 0.003 0.000 0.193 368 E C 2.099 178.862 176.600 0.271 0.000 0.989 368 E CA 2.270 58.914 56.400 0.408 0.000 0.800 368 E CB -0.320 29.537 29.700 0.262 0.000 0.746 368 E HN 0.588 nan 8.360 nan 0.000 0.452 369 T N -2.059 112.620 114.554 0.208 0.000 2.803 369 T HA -0.210 4.142 4.350 0.003 0.000 0.269 369 T C 1.713 176.443 174.700 0.050 0.000 1.052 369 T CA 1.433 63.584 62.100 0.084 0.000 1.136 369 T CB -0.702 68.164 68.868 -0.004 0.000 0.864 369 T HN 0.247 nan 8.240 nan 0.000 0.467 370 Y N 0.963 121.347 120.300 0.140 0.000 2.457 370 Y HA 0.302 4.854 4.550 0.003 0.000 0.292 370 Y C 2.878 178.942 175.900 0.274 0.000 1.125 370 Y CA 0.460 58.645 58.100 0.142 0.000 1.254 370 Y CB -0.133 38.333 38.460 0.011 0.000 1.012 370 Y HN 0.134 nan 8.280 nan 0.000 0.555 371 R N 1.030 121.790 120.500 0.434 0.000 2.105 371 R HA -0.002 4.340 4.340 0.003 0.000 0.214 371 R C 0.605 176.989 176.300 0.139 0.000 1.091 371 R CA 0.292 56.561 56.100 0.282 0.000 1.007 371 R CB 0.067 30.469 30.300 0.170 0.000 0.912 371 R HN 0.386 nan 8.270 nan 0.000 0.450 372 E N 0.493 120.770 120.200 0.129 0.000 2.418 372 E HA 0.048 4.400 4.350 0.003 0.000 0.261 372 E C -0.335 176.294 176.600 0.047 0.000 1.070 372 E CA 0.238 56.683 56.400 0.075 0.000 0.931 372 E CB 0.235 29.977 29.700 0.071 0.000 0.954 372 E HN 0.333 nan 8.360 nan 0.000 0.439 373 N N 0.000 118.718 118.700 0.030 0.000 1.763 373 N HA 0.000 4.742 4.740 0.003 0.000 0.220 373 N CA 0.000 53.061 53.050 0.018 0.000 0.885 373 N CB 0.000 38.495 38.487 0.013 0.000 1.341 373 N HN 0.000 nan 8.380 nan 0.000 0.667