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 1ze1_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKHGILVAYK PKGPTSHDVV DEVRKKLKTR KVGHGGTLDP FACGVLIIGV DATA SEQUENCE NQGTRILEFY KDLKKVYWVK MRLGLITETF DITGEVVEER EcNVTEEEIR DATA SEQUENCE EAIFSFVGEY DQVPPAYSAK KYKGERLYKL AREGKIINLP PKRVKIFKIW DATA SEQUENCE DVNIEGRDVS FRVEVSPGTY IRSLCMDIGY KLGcGATAVE LVRESVGPHT DATA SEQUENCE IEESLNVFEA APEEIENRII PLEKCLEWLP RVVVHQESTK MILNGSQIHL DATA SEQUENCE EMLKEWDGFK KGEVVRVFNE EGRLLALAEA ERNSSFLETL RKHERQRRVL DATA SEQUENCE TLRKVFQT 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.226 176.300 -0.124 0.000 1.140 1 M CA 0.000 55.256 55.300 -0.073 0.000 0.988 1 M CB 0.000 32.563 32.600 -0.061 0.000 1.302 2 K N 3.245 123.523 120.400 -0.204 0.000 2.107 2 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 2 K C -0.832 175.499 176.600 -0.449 0.000 1.012 2 K CA -0.303 55.877 56.287 -0.180 0.000 0.920 2 K CB 0.711 33.138 32.500 -0.121 0.000 1.033 2 K HN 0.696 nan 8.250 nan 0.000 0.478 3 H N -1.353 117.684 119.070 -0.055 0.000 2.996 3 H HA 0.493 5.049 4.556 -0.000 0.000 0.368 3 H C 0.151 175.426 175.328 -0.089 0.000 1.185 3 H CA -0.394 55.614 56.048 -0.066 0.000 1.160 3 H CB 2.242 31.961 29.762 -0.073 0.000 1.820 3 H HN 0.849 nan 8.280 nan 0.000 0.547 4 G N 0.976 109.784 108.800 0.013 0.000 2.339 4 G HA2 0.203 4.163 3.960 -0.000 0.000 0.275 4 G HA3 0.203 4.163 3.960 -0.000 0.000 0.275 4 G C -2.043 172.800 174.900 -0.095 0.000 1.323 4 G CA -0.874 44.197 45.100 -0.049 0.000 0.927 4 G HN 0.323 nan 8.290 nan 0.000 0.486 5 I N 0.789 121.278 120.570 -0.135 0.000 2.441 5 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 5 I C -0.317 175.681 176.117 -0.198 0.000 0.994 5 I CA -0.912 60.248 61.300 -0.233 0.000 1.144 5 I CB 1.831 39.592 38.000 -0.399 0.000 1.314 5 I HN 0.525 nan 8.210 nan 0.000 0.445 6 L N 7.530 128.635 121.223 -0.197 0.000 2.356 6 L HA 0.534 4.874 4.340 -0.000 0.000 0.277 6 L C -1.046 175.726 176.870 -0.163 0.000 0.996 6 L CA -0.739 54.009 54.840 -0.153 0.000 0.822 6 L CB 1.891 43.881 42.059 -0.116 0.000 1.256 6 L HN 0.245 nan 8.230 nan 0.000 0.413 7 V N 5.878 125.701 119.914 -0.150 0.000 2.313 7 V HA 0.402 4.522 4.120 -0.000 0.000 0.252 7 V C 0.895 176.967 176.094 -0.036 0.000 1.112 7 V CA -0.337 61.894 62.300 -0.114 0.000 0.984 7 V CB 0.504 32.262 31.823 -0.107 0.000 1.157 7 V HN 0.871 nan 8.190 nan 0.000 0.493 8 A N 4.649 127.453 122.820 -0.027 0.000 2.279 8 A HA 0.736 5.056 4.320 -0.000 0.000 0.303 8 A C -0.993 176.639 177.584 0.079 0.000 1.108 8 A CA -0.502 51.542 52.037 0.012 0.000 0.830 8 A CB 0.789 19.765 19.000 -0.040 0.000 1.106 8 A HN 0.762 nan 8.150 nan 0.000 0.493 9 Y N 1.085 121.390 120.300 0.008 0.000 2.328 9 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 9 Y C 0.040 175.993 175.900 0.087 0.000 0.966 9 Y CA -0.557 57.564 58.100 0.035 0.000 1.136 9 Y CB 1.156 39.636 38.460 0.033 0.000 1.170 9 Y HN 0.635 nan 8.280 nan 0.000 0.470 10 K N 8.891 128.917 120.400 -0.623 0.000 2.253 10 K HA 0.428 4.748 4.320 -0.000 0.000 0.277 10 K C -2.807 173.359 176.600 -0.722 0.000 1.053 10 K CA -1.988 54.060 56.287 -0.399 0.000 0.892 10 K CB 0.914 33.292 32.500 -0.203 0.000 1.102 10 K HN 0.439 nan 8.250 nan 0.000 0.469 11 P HA 0.005 nan 4.420 nan 0.000 0.274 11 P C -1.124 176.073 177.300 -0.172 0.000 1.237 11 P CA -0.446 62.544 63.100 -0.183 0.000 0.793 11 P CB 0.526 32.201 31.700 -0.041 0.000 0.977 12 K N 1.718 122.067 120.400 -0.084 0.000 2.412 12 K HA 0.292 4.612 4.320 -0.000 0.000 0.281 12 K C 0.936 177.495 176.600 -0.070 0.000 1.027 12 K CA 1.076 57.321 56.287 -0.070 0.000 0.989 12 K CB -0.426 32.066 32.500 -0.013 0.000 0.935 12 K HN 0.783 nan 8.250 nan 0.000 0.475 13 G N 5.356 114.120 108.800 -0.059 0.000 2.906 13 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.196 13 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.196 13 G C -2.423 172.436 174.900 -0.069 0.000 2.215 13 G CA -0.263 44.801 45.100 -0.059 0.000 1.518 13 G HN 0.636 nan 8.290 nan 0.000 0.495 14 P HA 0.383 nan 4.420 nan 0.000 0.272 14 P C 0.309 177.599 177.300 -0.015 0.000 1.230 14 P CA 1.075 64.120 63.100 -0.091 0.000 0.788 14 P CB 0.877 32.441 31.700 -0.227 0.000 0.949 15 T N -2.233 112.340 114.554 0.033 0.000 2.824 15 T HA 0.188 4.538 4.350 -0.000 0.000 0.277 15 T C 1.429 176.169 174.700 0.068 0.000 0.975 15 T CA -0.435 61.691 62.100 0.043 0.000 0.966 15 T CB 0.010 68.903 68.868 0.041 0.000 1.054 15 T HN 0.259 nan 8.240 nan 0.000 0.533 16 S N 0.040 115.761 115.700 0.034 0.000 2.382 16 S HA -0.109 4.361 4.470 -0.000 0.000 0.228 16 S C 1.838 176.416 174.600 -0.037 0.000 1.027 16 S CA 1.190 59.362 58.200 -0.046 0.000 0.991 16 S CB -0.718 62.369 63.200 -0.188 0.000 0.823 16 S HN 0.819 nan 8.310 nan 0.000 0.469 17 H N 1.558 120.566 119.070 -0.103 0.000 2.421 17 H HA -0.014 4.542 4.556 -0.000 0.000 0.298 17 H C 1.756 177.099 175.328 0.024 0.000 1.087 17 H CA 1.336 57.369 56.048 -0.026 0.000 1.330 17 H CB -0.357 29.411 29.762 0.010 0.000 1.388 17 H HN 0.269 nan 8.280 nan 0.000 0.526 18 D N -0.433 120.073 120.400 0.177 0.000 2.144 18 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 18 D C 2.250 178.649 176.300 0.165 0.000 0.984 18 D CA 0.775 54.897 54.000 0.203 0.000 0.834 18 D CB -0.281 40.675 40.800 0.259 0.000 0.955 18 D HN 0.188 nan 8.370 nan 0.000 0.465 19 V N 0.461 120.441 119.914 0.111 0.000 2.358 19 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 19 V C 2.618 178.616 176.094 -0.160 0.000 1.047 19 V CA 0.930 63.158 62.300 -0.122 0.000 1.035 19 V CB -0.410 31.376 31.823 -0.062 0.000 0.658 19 V HN 0.063 nan 8.190 nan 0.000 0.452 20 V N 0.149 120.013 119.914 -0.083 0.000 2.407 20 V HA -0.248 3.872 4.120 -0.000 0.000 0.248 20 V C 2.281 178.336 176.094 -0.064 0.000 1.055 20 V CA 2.108 64.365 62.300 -0.072 0.000 1.049 20 V CB -0.662 31.129 31.823 -0.053 0.000 0.662 20 V HN 0.563 nan 8.190 nan 0.000 0.455 21 D N -0.444 119.938 120.400 -0.030 0.000 2.144 21 D HA -0.164 4.476 4.640 -0.000 0.000 0.200 21 D C 2.190 178.461 176.300 -0.047 0.000 0.978 21 D CA 1.329 55.323 54.000 -0.011 0.000 0.833 21 D CB 0.009 40.834 40.800 0.042 0.000 0.961 21 D HN 0.487 nan 8.370 nan 0.000 0.470 22 E N 0.710 120.843 120.200 -0.111 0.000 2.051 22 E HA -0.117 4.233 4.350 -0.000 0.000 0.192 22 E C 2.104 178.604 176.600 -0.166 0.000 0.991 22 E CA 0.753 57.046 56.400 -0.178 0.000 0.799 22 E CB -0.230 29.184 29.700 -0.477 0.000 0.748 22 E HN -0.002 nan 8.360 nan 0.000 0.449 23 V N 0.924 120.727 119.914 -0.185 0.000 2.343 23 V HA -0.241 3.879 4.120 -0.000 0.000 0.247 23 V C 2.632 178.669 176.094 -0.095 0.000 1.051 23 V CA 2.200 64.415 62.300 -0.141 0.000 1.036 23 V CB -0.628 31.114 31.823 -0.135 0.000 0.654 23 V HN 0.287 nan 8.190 nan 0.000 0.451 24 R N 0.326 120.778 120.500 -0.079 0.000 2.096 24 R HA -0.217 4.123 4.340 -0.000 0.000 0.235 24 R C 2.425 178.697 176.300 -0.046 0.000 1.127 24 R CA 1.982 58.048 56.100 -0.056 0.000 0.968 24 R CB -0.236 30.040 30.300 -0.041 0.000 0.861 24 R HN 0.516 nan 8.270 nan 0.000 0.440 25 K N 0.592 120.964 120.400 -0.046 0.000 2.025 25 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 25 K C 1.691 178.270 176.600 -0.035 0.000 1.049 25 K CA 1.572 57.840 56.287 -0.032 0.000 0.933 25 K CB 0.103 32.589 32.500 -0.023 0.000 0.714 25 K HN 0.134 nan 8.250 nan 0.000 0.438 26 K N 0.326 120.696 120.400 -0.049 0.000 2.167 26 K HA -0.003 4.317 4.320 -0.000 0.000 0.203 26 K C 2.084 178.657 176.600 -0.045 0.000 1.052 26 K CA 0.762 57.022 56.287 -0.045 0.000 0.956 26 K CB 0.069 32.537 32.500 -0.054 0.000 0.735 26 K HN 0.156 nan 8.250 nan 0.000 0.451 27 L N 0.632 121.822 121.223 -0.055 0.000 2.313 27 L HA -0.024 4.316 4.340 -0.000 0.000 0.214 27 L C 0.255 177.095 176.870 -0.049 0.000 1.119 27 L CA 0.364 55.170 54.840 -0.056 0.000 0.809 27 L CB -0.116 41.902 42.059 -0.070 0.000 0.933 27 L HN 0.051 nan 8.230 nan 0.000 0.449 28 K N 0.222 120.597 120.400 -0.042 0.000 3.020 28 K HA -0.166 4.154 4.320 -0.000 0.000 0.266 28 K C 0.400 176.976 176.600 -0.040 0.000 1.067 28 K CA 1.006 57.272 56.287 -0.035 0.000 0.780 28 K CB -2.195 30.288 32.500 -0.028 0.000 1.220 28 K HN 0.400 nan 8.250 nan 0.000 0.483 29 T N -1.064 113.460 114.554 -0.050 0.000 3.018 29 T HA 0.263 4.612 4.350 -0.000 0.000 0.338 29 T C 1.490 176.163 174.700 -0.045 0.000 1.208 29 T CA -0.007 62.058 62.100 -0.059 0.000 0.963 29 T CB 0.643 69.460 68.868 -0.085 0.000 1.697 29 T HN 0.489 nan 8.240 nan 0.000 0.560 30 R N -0.497 119.975 120.500 -0.047 0.000 2.344 30 R HA 0.454 4.794 4.340 -0.000 0.000 0.209 30 R C 0.063 176.350 176.300 -0.023 0.000 0.886 30 R CA -0.098 55.986 56.100 -0.027 0.000 1.040 30 R CB 0.288 30.579 30.300 -0.014 0.000 1.114 30 R HN 0.295 nan 8.270 nan 0.000 0.547 31 K N 0.599 120.979 120.400 -0.034 0.000 2.571 31 K HA 0.409 4.729 4.320 -0.000 0.000 0.252 31 K C -1.997 174.579 176.600 -0.041 0.000 0.956 31 K CA -0.591 55.680 56.287 -0.027 0.000 0.822 31 K CB 2.572 35.068 32.500 -0.006 0.000 1.286 31 K HN 0.014 nan 8.250 nan 0.000 0.439 32 V N 2.271 122.159 119.914 -0.043 0.000 2.808 32 V HA 0.923 5.043 4.120 -0.000 0.000 0.308 32 V C -0.029 176.030 176.094 -0.059 0.000 1.099 32 V CA -0.383 61.885 62.300 -0.053 0.000 0.920 32 V CB 1.938 33.727 31.823 -0.056 0.000 1.014 32 V HN 0.882 nan 8.190 nan 0.000 0.425 33 G N 1.687 110.446 108.800 -0.068 0.000 2.727 33 G HA2 0.822 4.782 3.960 -0.000 0.000 0.289 33 G HA3 0.822 4.782 3.960 -0.000 0.000 0.289 33 G C -1.590 173.269 174.900 -0.069 0.000 1.418 33 G CA -0.533 44.500 45.100 -0.112 0.000 0.818 33 G HN 1.156 nan 8.290 nan 0.000 0.486 34 H N -2.710 116.311 119.070 -0.082 0.000 2.949 34 H HA 0.809 5.365 4.556 -0.000 0.000 0.356 34 H C -0.291 175.023 175.328 -0.023 0.000 1.212 34 H CA -1.006 55.000 56.048 -0.070 0.000 1.136 34 H CB 1.966 31.671 29.762 -0.094 0.000 1.869 34 H HN 0.985 nan 8.280 nan 0.000 0.556 35 G N -0.623 108.298 108.800 0.203 0.000 2.704 35 G HA2 0.545 4.505 3.960 -0.000 0.000 0.280 35 G HA3 0.545 4.505 3.960 -0.000 0.000 0.280 35 G C -0.273 174.745 174.900 0.196 0.000 1.499 35 G CA -0.378 44.826 45.100 0.173 0.000 1.146 35 G HN 1.512 nan 8.290 nan 0.000 0.558 36 G N 1.798 110.719 108.800 0.203 0.000 2.858 36 G HA2 0.086 4.046 3.960 -0.000 0.000 0.266 36 G HA3 0.086 4.046 3.960 -0.000 0.000 0.266 36 G C 0.227 175.193 174.900 0.111 0.000 1.023 36 G CA -0.215 44.969 45.100 0.140 0.000 1.172 36 G HN 1.022 nan 8.290 nan 0.000 0.523 37 T N 1.798 116.407 114.554 0.092 0.000 2.795 37 T HA 0.457 4.807 4.350 -0.000 0.000 0.314 37 T C 0.871 175.587 174.700 0.026 0.000 1.069 37 T CA 0.125 62.235 62.100 0.017 0.000 1.071 37 T CB 1.053 69.939 68.868 0.028 0.000 0.988 37 T HN 0.567 nan 8.240 nan 0.000 0.543 38 L N 1.654 122.876 121.223 -0.002 0.000 2.409 38 L HA 0.336 4.676 4.340 -0.000 0.000 0.272 38 L C -0.562 176.304 176.870 -0.007 0.000 0.980 38 L CA -1.072 53.770 54.840 0.005 0.000 0.826 38 L CB 2.077 44.119 42.059 -0.029 0.000 1.268 38 L HN 0.612 nan 8.230 nan 0.000 0.407 39 D N 4.639 125.043 120.400 0.008 0.000 2.423 39 D HA 0.046 4.686 4.640 -0.000 0.000 0.238 39 D C -1.519 174.791 176.300 0.016 0.000 1.142 39 D CA -1.193 52.846 54.000 0.064 0.000 0.884 39 D CB 0.848 41.777 40.800 0.215 0.000 1.199 39 D HN 0.262 nan 8.370 nan 0.000 0.438 40 P HA -0.157 nan 4.420 nan 0.000 0.216 40 P C 1.280 178.617 177.300 0.061 0.000 1.153 40 P CA 1.114 64.247 63.100 0.055 0.000 0.858 40 P CB -0.045 31.700 31.700 0.076 0.000 0.789 41 F N -1.523 118.417 119.950 -0.016 0.000 2.661 41 F HA 0.347 4.874 4.527 -0.000 0.000 0.298 41 F C 0.809 176.609 175.800 -0.001 0.000 1.137 41 F CA -0.296 57.696 58.000 -0.012 0.000 1.454 41 F CB -0.642 38.351 39.000 -0.012 0.000 1.103 41 F HN -0.194 nan 8.300 nan 0.000 0.577 42 A N 0.336 122.672 122.820 -0.807 0.000 2.256 42 A HA 0.680 5.000 4.320 -0.000 0.000 0.318 42 A C -0.297 177.107 177.584 -0.299 0.000 1.103 42 A CA -0.069 51.557 52.037 -0.685 0.000 0.860 42 A CB 0.394 18.991 19.000 -0.670 0.000 1.182 42 A HN 0.723 nan 8.150 nan 0.000 0.501 43 C N -1.489 117.691 119.300 -0.200 0.000 3.080 43 C HA 1.061 5.521 4.460 -0.000 0.000 0.307 43 C C 0.389 175.294 174.990 -0.142 0.000 1.311 43 C CA 0.196 59.084 59.018 -0.216 0.000 1.533 43 C CB 0.945 28.611 27.740 -0.124 0.000 1.970 43 C HN 2.584 nan 8.230 nan 0.000 0.467 44 G N 0.305 108.927 108.800 -0.296 0.000 2.302 44 G HA2 0.383 4.343 3.960 -0.000 0.000 0.264 44 G HA3 0.383 4.343 3.960 -0.000 0.000 0.264 44 G C -1.321 173.557 174.900 -0.036 0.000 1.335 44 G CA -0.099 44.985 45.100 -0.027 0.000 0.982 44 G HN 1.606 nan 8.290 nan 0.000 0.473 45 V N 0.757 120.685 119.914 0.024 0.000 2.572 45 V HA 0.531 4.651 4.120 -0.000 0.000 0.291 45 V C 0.065 176.155 176.094 -0.008 0.000 1.039 45 V CA 0.136 62.454 62.300 0.030 0.000 1.055 45 V CB 1.040 32.891 31.823 0.046 0.000 0.969 45 V HN 0.965 nan 8.190 nan 0.000 0.482 46 L N 6.942 128.161 121.223 -0.007 0.000 2.457 46 L HA 0.598 4.938 4.340 -0.000 0.000 0.266 46 L C -0.607 176.253 176.870 -0.016 0.000 0.979 46 L CA -0.205 54.628 54.840 -0.013 0.000 0.857 46 L CB 1.314 43.348 42.059 -0.041 0.000 1.213 46 L HN 0.472 nan 8.230 nan 0.000 0.418 47 I N 6.055 126.625 120.570 -0.001 0.000 2.598 47 I HA 0.191 4.361 4.170 -0.000 0.000 0.284 47 I C -0.104 175.974 176.117 -0.065 0.000 1.140 47 I CA 0.534 61.796 61.300 -0.063 0.000 1.420 47 I CB 0.370 38.336 38.000 -0.057 0.000 1.387 47 I HN 0.341 nan 8.210 nan 0.000 0.553 48 I N 6.191 126.691 120.570 -0.117 0.000 2.389 48 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 48 I C 0.598 176.638 176.117 -0.129 0.000 0.999 48 I CA -0.385 60.860 61.300 -0.092 0.000 1.129 48 I CB 1.157 39.105 38.000 -0.087 0.000 1.288 48 I HN 0.586 nan 8.210 nan 0.000 0.444 49 G N 5.628 114.368 108.800 -0.101 0.000 2.356 49 G HA2 0.550 4.509 3.960 -0.000 0.000 0.298 49 G HA3 0.550 4.509 3.960 -0.000 0.000 0.298 49 G C -0.776 174.081 174.900 -0.071 0.000 1.145 49 G CA -0.261 44.783 45.100 -0.094 0.000 0.850 49 G HN 0.330 nan 8.290 nan 0.000 0.487 50 V N 4.275 124.151 119.914 -0.064 0.000 2.444 50 V HA 0.341 4.461 4.120 -0.000 0.000 0.294 50 V C 0.432 176.500 176.094 -0.043 0.000 1.022 50 V CA -0.825 61.432 62.300 -0.070 0.000 0.850 50 V CB 0.714 32.476 31.823 -0.101 0.000 0.992 50 V HN 1.011 nan 8.190 nan 0.000 0.426 51 N N 3.241 121.920 118.700 -0.035 0.000 1.293 51 N HA -0.295 4.445 4.740 -0.000 0.000 0.140 51 N C 1.310 176.928 175.510 0.180 0.000 0.753 51 N CA 1.740 54.809 53.050 0.031 0.000 0.979 51 N CB -0.571 37.825 38.487 -0.151 0.000 1.228 51 N HN 0.712 nan 8.380 nan 0.000 0.509 52 Q N 1.256 121.334 119.800 0.462 0.000 2.291 52 Q HA -0.009 4.330 4.340 -0.000 0.000 0.206 52 Q C 2.006 178.147 176.000 0.235 0.000 0.976 52 Q CA 1.607 57.596 55.803 0.311 0.000 0.875 52 Q CB -0.627 28.203 28.738 0.152 0.000 0.927 52 Q HN 0.729 nan 8.270 nan 0.000 0.450 53 G N 0.849 109.757 108.800 0.179 0.000 2.470 53 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.220 53 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.220 53 G C 1.535 176.480 174.900 0.076 0.000 1.121 53 G CA 1.490 46.637 45.100 0.078 0.000 0.766 53 G HN 0.511 nan 8.290 nan 0.000 0.553 54 T N -0.843 113.756 114.554 0.074 0.000 2.962 54 T HA -0.018 4.332 4.350 -0.000 0.000 0.270 54 T C 2.167 176.927 174.700 0.100 0.000 1.088 54 T CA 0.532 62.663 62.100 0.052 0.000 1.127 54 T CB -0.208 68.672 68.868 0.020 0.000 0.883 54 T HN 0.295 nan 8.240 nan 0.000 0.493 55 R N 1.440 122.027 120.500 0.146 0.000 2.285 55 R HA 0.128 4.468 4.340 -0.000 0.000 0.213 55 R C 1.951 178.398 176.300 0.244 0.000 1.068 55 R CA 1.146 57.343 56.100 0.162 0.000 1.004 55 R CB -0.689 29.706 30.300 0.158 0.000 0.873 55 R HN 0.712 nan 8.270 nan 0.000 0.467 56 I N -3.279 117.465 120.570 0.291 0.000 3.936 56 I HA 0.142 4.312 4.170 -0.000 0.000 0.330 56 I C 1.252 177.696 176.117 0.544 0.000 1.509 56 I CA -0.127 61.439 61.300 0.444 0.000 1.126 56 I CB 0.102 38.296 38.000 0.324 0.000 1.115 56 I HN -0.122 nan 8.210 nan 0.000 0.424 57 L N 0.782 122.210 121.223 0.341 0.000 2.131 57 L HA -0.082 4.258 4.340 -0.000 0.000 0.210 57 L C 2.575 179.656 176.870 0.352 0.000 1.092 57 L CA 1.180 56.209 54.840 0.315 0.000 0.759 57 L CB -0.397 41.733 42.059 0.119 0.000 0.903 57 L HN 0.303 nan 8.230 nan 0.000 0.435 58 E N -0.016 120.327 120.200 0.239 0.000 2.130 58 E HA -0.240 4.110 4.350 -0.000 0.000 0.196 58 E C 2.092 178.738 176.600 0.077 0.000 0.998 58 E CA 1.524 57.976 56.400 0.088 0.000 0.806 58 E CB -0.382 29.282 29.700 -0.060 0.000 0.738 58 E HN 0.440 nan 8.360 nan 0.000 0.459 59 F N -0.373 119.685 119.950 0.179 0.000 2.171 59 F HA -0.181 4.345 4.527 -0.000 0.000 0.300 59 F C 2.147 177.998 175.800 0.084 0.000 1.090 59 F CA 0.976 59.050 58.000 0.123 0.000 1.293 59 F CB -0.606 38.435 39.000 0.070 0.000 1.013 59 F HN 0.074 nan 8.300 nan 0.000 0.486 60 Y N 0.055 120.578 120.300 0.372 0.000 2.395 60 Y HA -0.059 4.491 4.550 -0.000 0.000 0.293 60 Y C 2.026 178.030 175.900 0.173 0.000 1.123 60 Y CA 0.832 59.103 58.100 0.285 0.000 1.227 60 Y CB -0.579 38.032 38.460 0.253 0.000 1.012 60 Y HN -0.055 nan 8.280 nan 0.000 0.552 61 K N -0.157 120.404 120.400 0.269 0.000 2.365 61 K HA -0.111 4.209 4.320 -0.000 0.000 0.199 61 K C 0.551 177.217 176.600 0.110 0.000 1.045 61 K CA 1.277 57.663 56.287 0.165 0.000 0.962 61 K CB -0.042 32.532 32.500 0.124 0.000 0.759 61 K HN 0.284 nan 8.250 nan 0.000 0.469 62 D N 0.555 121.012 120.400 0.095 0.000 2.333 62 D HA 0.054 4.694 4.640 -0.000 0.000 0.208 62 D C 0.595 176.920 176.300 0.042 0.000 0.984 62 D CA 0.304 54.338 54.000 0.056 0.000 0.873 62 D CB 0.145 40.963 40.800 0.030 0.000 0.935 62 D HN 0.031 nan 8.370 nan 0.000 0.521 63 L N 0.785 122.027 121.223 0.032 0.000 2.476 63 L HA 0.119 4.459 4.340 -0.000 0.000 0.264 63 L C 0.939 177.804 176.870 -0.009 0.000 1.224 63 L CA -0.049 54.760 54.840 -0.051 0.000 0.821 63 L CB 0.375 42.383 42.059 -0.086 0.000 1.101 63 L HN -0.216 nan 8.230 nan 0.000 0.488 64 K N 0.851 121.217 120.400 -0.057 0.000 2.126 64 K HA 0.361 4.681 4.320 -0.000 0.000 0.257 64 K C -0.822 175.785 176.600 0.012 0.000 1.007 64 K CA -0.668 55.619 56.287 0.001 0.000 0.928 64 K CB 0.785 33.230 32.500 -0.092 0.000 1.013 64 K HN 0.264 nan 8.250 nan 0.000 0.473 65 K N 0.602 121.041 120.400 0.065 0.000 2.318 65 K HA 0.429 4.749 4.320 -0.000 0.000 0.249 65 K C -1.326 175.277 176.600 0.005 0.000 0.942 65 K CA -0.638 55.632 56.287 -0.028 0.000 0.808 65 K CB 2.145 34.611 32.500 -0.056 0.000 1.189 65 K HN 0.193 nan 8.250 nan 0.000 0.428 66 V N 3.884 123.729 119.914 -0.116 0.000 2.407 66 V HA 0.449 4.569 4.120 -0.000 0.000 0.291 66 V C -1.269 174.766 176.094 -0.097 0.000 1.018 66 V CA -0.815 61.503 62.300 0.031 0.000 0.842 66 V CB 0.557 32.470 31.823 0.151 0.000 0.996 66 V HN 0.595 nan 8.190 nan 0.000 0.426 67 Y N 2.323 122.665 120.300 0.070 0.000 2.587 67 Y HA 0.599 5.149 4.550 -0.000 0.000 0.337 67 Y C -0.560 175.354 175.900 0.022 0.000 1.065 67 Y CA -0.904 57.223 58.100 0.046 0.000 1.126 67 Y CB 1.926 40.386 38.460 0.000 0.000 1.279 67 Y HN 0.704 nan 8.280 nan 0.000 0.489 68 W N 3.166 124.487 121.300 0.036 0.000 2.475 68 W HA 0.699 5.359 4.660 -0.000 0.000 0.320 68 W C -1.961 174.462 176.519 -0.160 0.000 1.022 68 W CA -0.979 56.297 57.345 -0.115 0.000 1.240 68 W CB 1.070 30.478 29.460 -0.087 0.000 1.328 68 W HN 0.419 nan 8.180 nan 0.000 0.439 69 V N 6.357 125.681 119.914 -0.983 0.000 3.019 69 V HA 0.660 4.779 4.120 -0.000 0.000 0.317 69 V C -1.248 174.032 176.094 -1.356 0.000 1.094 69 V CA -1.134 60.594 62.300 -0.953 0.000 1.000 69 V CB 2.155 33.536 31.823 -0.736 0.000 1.060 69 V HN 0.461 nan 8.190 nan 0.000 0.443 70 K N 5.304 125.205 120.400 -0.832 0.000 2.601 70 K HA 0.589 4.909 4.320 -0.000 0.000 0.249 70 K C -1.051 175.336 176.600 -0.355 0.000 0.966 70 K CA -0.606 55.303 56.287 -0.631 0.000 0.827 70 K CB 1.468 33.711 32.500 -0.429 0.000 1.178 70 K HN 0.828 nan 8.250 nan 0.000 0.437 71 M N 1.747 121.158 119.600 -0.314 0.000 2.528 71 M HA 0.558 5.038 4.480 -0.000 0.000 0.321 71 M C -0.657 175.562 176.300 -0.135 0.000 1.153 71 M CA -1.012 54.167 55.300 -0.202 0.000 0.951 71 M CB 2.091 34.574 32.600 -0.194 0.000 1.705 71 M HN 0.346 nan 8.290 nan 0.000 0.451 72 R N 2.443 122.875 120.500 -0.113 0.000 2.229 72 R HA 0.613 4.953 4.340 -0.000 0.000 0.332 72 R C -1.431 174.820 176.300 -0.082 0.000 0.989 72 R CA -0.265 55.785 56.100 -0.083 0.000 0.842 72 R CB 0.708 30.964 30.300 -0.073 0.000 1.119 72 R HN 0.888 nan 8.270 nan 0.000 0.456 73 L N 3.946 125.132 121.223 -0.060 0.000 2.397 73 L HA 0.303 4.643 4.340 -0.000 0.000 0.271 73 L C 1.185 178.031 176.870 -0.041 0.000 1.148 73 L CA 0.564 55.374 54.840 -0.051 0.000 0.825 73 L CB 1.234 43.274 42.059 -0.031 0.000 1.117 73 L HN 1.033 nan 8.230 nan 0.000 0.456 74 G N 2.826 111.604 108.800 -0.037 0.000 2.149 74 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.235 74 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.235 74 G C -0.818 174.060 174.900 -0.037 0.000 1.018 74 G CA 0.068 45.153 45.100 -0.025 0.000 0.728 74 G HN 0.442 nan 8.290 nan 0.000 0.508 75 L N 0.086 121.272 121.223 -0.061 0.000 2.436 75 L HA 0.869 5.209 4.340 -0.000 0.000 0.268 75 L C -0.765 176.037 176.870 -0.113 0.000 0.974 75 L CA -1.256 53.538 54.840 -0.077 0.000 0.826 75 L CB 1.698 43.709 42.059 -0.080 0.000 1.291 75 L HN 0.129 nan 8.230 nan 0.000 0.406 76 I N 4.308 124.807 120.570 -0.118 0.000 2.468 76 I HA 0.445 4.614 4.170 -0.000 0.000 0.285 76 I C -0.003 175.991 176.117 -0.204 0.000 1.039 76 I CA -0.362 60.836 61.300 -0.170 0.000 1.074 76 I CB 2.216 40.138 38.000 -0.131 0.000 1.228 76 I HN 0.765 nan 8.210 nan 0.000 0.436 77 T N 0.221 114.684 114.554 -0.152 0.000 2.922 77 T HA 0.359 4.709 4.350 -0.000 0.000 0.281 77 T C 0.800 175.396 174.700 -0.173 0.000 1.005 77 T CA -0.382 61.625 62.100 -0.156 0.000 0.982 77 T CB 2.152 70.953 68.868 -0.112 0.000 1.158 77 T HN 0.543 nan 8.240 nan 0.000 0.566 78 E N 0.223 120.318 120.200 -0.174 0.000 2.072 78 E HA -0.067 4.283 4.350 -0.000 0.000 0.191 78 E C 2.029 178.511 176.600 -0.196 0.000 0.985 78 E CA 2.062 58.370 56.400 -0.153 0.000 0.801 78 E CB -0.579 29.069 29.700 -0.087 0.000 0.750 78 E HN 0.873 nan 8.360 nan 0.000 0.452 79 T N -3.066 111.384 114.554 -0.174 0.000 3.086 79 T HA 0.150 4.500 4.350 -0.000 0.000 0.250 79 T C 0.725 175.342 174.700 -0.139 0.000 1.074 79 T CA 0.066 62.024 62.100 -0.236 0.000 0.988 79 T CB -0.482 68.278 68.868 -0.180 0.000 0.988 79 T HN 0.340 nan 8.240 nan 0.000 0.530 80 F N 1.621 121.442 119.950 -0.214 0.000 2.795 80 F HA -0.218 4.309 4.527 -0.000 0.000 0.297 80 F C -0.305 175.328 175.800 -0.278 0.000 0.699 80 F CA 0.252 58.115 58.000 -0.228 0.000 1.384 80 F CB -1.881 37.004 39.000 -0.192 0.000 1.672 80 F HN 0.554 nan 8.300 nan 0.000 0.345 81 D N -0.600 119.691 120.400 -0.182 0.000 2.602 81 D HA 0.493 5.133 4.640 -0.000 0.000 0.236 81 D C 0.638 176.734 176.300 -0.340 0.000 1.209 81 D CA -0.596 53.151 54.000 -0.422 0.000 0.831 81 D CB 0.298 40.471 40.800 -1.045 0.000 1.478 81 D HN -0.109 nan 8.370 nan 0.000 0.438 82 I N -0.887 119.505 120.570 -0.297 0.000 2.300 82 I HA -0.190 3.980 4.170 -0.000 0.000 0.252 82 I C 1.932 177.955 176.117 -0.157 0.000 1.119 82 I CA 2.043 63.240 61.300 -0.171 0.000 1.384 82 I CB -2.132 35.814 38.000 -0.091 0.000 1.062 82 I HN 0.658 nan 8.210 nan 0.000 0.426 83 T N -1.545 112.880 114.554 -0.215 0.000 3.163 83 T HA 0.274 4.624 4.350 -0.000 0.000 0.260 83 T C 1.019 175.639 174.700 -0.133 0.000 1.156 83 T CA 0.224 62.241 62.100 -0.139 0.000 1.072 83 T CB -1.238 67.560 68.868 -0.117 0.000 0.937 83 T HN 0.511 nan 8.240 nan 0.000 0.528 84 G N 0.359 109.062 108.800 -0.160 0.000 2.425 84 G HA2 0.435 4.395 3.960 -0.000 0.000 0.302 84 G HA3 0.435 4.395 3.960 -0.000 0.000 0.302 84 G C -0.859 173.978 174.900 -0.104 0.000 1.159 84 G CA -0.789 44.233 45.100 -0.130 0.000 0.865 84 G HN 0.460 nan 8.290 nan 0.000 0.515 85 E N 0.796 120.943 120.200 -0.088 0.000 2.366 85 E HA 0.130 4.480 4.350 -0.000 0.000 0.266 85 E C 0.110 176.655 176.600 -0.091 0.000 1.015 85 E CA -0.450 55.906 56.400 -0.074 0.000 0.906 85 E CB 0.690 30.358 29.700 -0.055 0.000 0.979 85 E HN 0.131 nan 8.360 nan 0.000 0.443 86 V N 6.349 126.214 119.914 -0.081 0.000 2.458 86 V HA -0.079 4.041 4.120 -0.000 0.000 0.287 86 V C 1.233 177.273 176.094 -0.091 0.000 1.009 86 V CA 0.397 62.643 62.300 -0.090 0.000 1.091 86 V CB 0.467 32.251 31.823 -0.065 0.000 0.960 86 V HN 0.688 nan 8.190 nan 0.000 0.476 87 V N 1.388 121.214 119.914 -0.147 0.000 3.661 87 V HA 0.478 4.598 4.120 -0.000 0.000 0.271 87 V C 0.400 176.454 176.094 -0.067 0.000 1.315 87 V CA 0.494 62.720 62.300 -0.123 0.000 1.072 87 V CB 0.015 31.681 31.823 -0.262 0.000 0.830 87 V HN 0.882 nan 8.190 nan 0.000 0.443 88 E N 0.032 120.182 120.200 -0.084 0.000 2.431 88 E HA 0.366 4.716 4.350 -0.000 0.000 0.287 88 E C -1.647 174.936 176.600 -0.029 0.000 1.032 88 E CA -0.382 56.006 56.400 -0.020 0.000 0.839 88 E CB 1.932 31.656 29.700 0.040 0.000 1.218 88 E HN 0.384 nan 8.360 nan 0.000 0.424 89 E N 4.143 124.337 120.200 -0.010 0.000 2.373 89 E HA 0.306 4.656 4.350 -0.000 0.000 0.251 89 E C -0.607 175.992 176.600 -0.002 0.000 0.923 89 E CA -0.369 56.022 56.400 -0.014 0.000 0.798 89 E CB 0.907 30.595 29.700 -0.021 0.000 1.303 89 E HN 0.410 nan 8.360 nan 0.000 0.412 90 R N 1.408 121.910 120.500 0.003 0.000 2.611 90 R HA 0.355 4.695 4.340 -0.000 0.000 0.243 90 R C -0.086 176.214 176.300 0.001 0.000 1.260 90 R CA -0.729 55.375 56.100 0.007 0.000 1.095 90 R CB 0.413 30.721 30.300 0.014 0.000 1.259 90 R HN 0.311 nan 8.270 nan 0.000 0.575 91 E N 0.287 120.489 120.200 0.002 0.000 2.199 91 E HA 0.258 4.608 4.350 -0.000 0.000 0.265 91 E C -1.608 174.993 176.600 0.002 0.000 0.882 91 E CA -0.572 55.828 56.400 0.000 0.000 0.759 91 E CB 1.806 31.506 29.700 0.001 0.000 1.148 91 E HN 0.416 nan 8.360 nan 0.000 0.412 92 c N 4.131 122.731 118.600 0.000 0.000 2.379 92 c HA 0.576 5.145 4.570 -0.000 0.000 0.323 92 c C -0.638 173.454 174.090 0.003 0.000 1.262 92 c CA -0.617 55.713 56.329 0.002 0.000 1.581 92 c CB -0.470 42.039 42.510 -0.001 0.000 2.221 92 c HN 0.771 nan 8.230 nan 0.000 0.497 93 N N 2.568 121.271 118.700 0.005 0.000 2.666 93 N HA 0.328 5.068 4.740 -0.000 0.000 0.253 93 N C -0.925 174.590 175.510 0.008 0.000 1.621 93 N CA -0.480 52.573 53.050 0.006 0.000 0.785 93 N CB 0.066 38.556 38.487 0.005 0.000 1.332 93 N HN 0.382 nan 8.380 nan 0.000 0.514 94 V N -2.060 117.860 119.914 0.010 0.000 2.966 94 V HA 0.828 4.948 4.120 -0.000 0.000 0.317 94 V C 0.758 176.862 176.094 0.016 0.000 1.070 94 V CA -0.671 61.637 62.300 0.013 0.000 1.008 94 V CB 1.166 32.997 31.823 0.014 0.000 1.070 94 V HN 0.441 nan 8.190 nan 0.000 0.457 95 T N -1.322 113.243 114.554 0.018 0.000 2.899 95 T HA 0.367 4.717 4.350 -0.000 0.000 0.284 95 T C 0.753 175.470 174.700 0.028 0.000 1.004 95 T CA -0.087 62.026 62.100 0.022 0.000 1.043 95 T CB 1.140 70.021 68.868 0.021 0.000 1.013 95 T HN 0.791 nan 8.240 nan 0.000 0.518 96 E N 0.465 120.685 120.200 0.033 0.000 2.209 96 E HA -0.166 4.184 4.350 -0.000 0.000 0.196 96 E C 1.720 178.352 176.600 0.054 0.000 0.993 96 E CA 1.238 57.664 56.400 0.044 0.000 0.819 96 E CB 0.002 29.731 29.700 0.048 0.000 0.745 96 E HN 0.717 nan 8.360 nan 0.000 0.477 97 E N 0.675 120.902 120.200 0.046 0.000 2.216 97 E HA -0.095 4.255 4.350 -0.000 0.000 0.192 97 E C 1.591 178.221 176.600 0.048 0.000 0.988 97 E CA 0.618 57.047 56.400 0.049 0.000 0.834 97 E CB 0.085 29.806 29.700 0.035 0.000 0.772 97 E HN 0.280 nan 8.360 nan 0.000 0.479 98 E N 0.058 120.281 120.200 0.038 0.000 2.158 98 E HA -0.052 4.298 4.350 -0.000 0.000 0.191 98 E C 1.915 178.537 176.600 0.037 0.000 0.982 98 E CA 0.514 56.934 56.400 0.033 0.000 0.823 98 E CB 0.039 29.754 29.700 0.024 0.000 0.766 98 E HN 0.271 nan 8.360 nan 0.000 0.468 99 I N 0.837 121.429 120.570 0.036 0.000 2.133 99 I HA -0.247 3.923 4.170 -0.000 0.000 0.238 99 I C 2.557 178.690 176.117 0.027 0.000 1.074 99 I CA 1.020 62.335 61.300 0.024 0.000 1.342 99 I CB -0.256 37.758 38.000 0.022 0.000 1.053 99 I HN -0.001 nan 8.210 nan 0.000 0.404 100 R N 0.404 120.948 120.500 0.074 0.000 2.103 100 R HA -0.224 4.116 4.340 -0.000 0.000 0.242 100 R C 2.321 178.759 176.300 0.230 0.000 1.142 100 R CA 1.477 57.680 56.100 0.170 0.000 0.960 100 R CB -0.435 30.027 30.300 0.270 0.000 0.858 100 R HN 0.349 nan 8.270 nan 0.000 0.439 101 E N 0.800 121.089 120.200 0.149 0.000 2.058 101 E HA -0.188 4.161 4.350 -0.000 0.000 0.194 101 E C 1.860 178.517 176.600 0.096 0.000 0.997 101 E CA 1.711 58.184 56.400 0.121 0.000 0.801 101 E CB -0.112 29.626 29.700 0.063 0.000 0.746 101 E HN 0.334 nan 8.360 nan 0.000 0.450 102 A N 1.409 124.267 122.820 0.063 0.000 1.877 102 A HA -0.162 4.158 4.320 -0.000 0.000 0.216 102 A C 2.276 179.919 177.584 0.098 0.000 1.186 102 A CA 1.456 53.536 52.037 0.072 0.000 0.620 102 A CB -0.544 18.496 19.000 0.066 0.000 0.822 102 A HN 0.251 nan 8.150 nan 0.000 0.443 103 I N -0.869 119.664 120.570 -0.062 0.000 2.052 103 I HA -0.240 3.930 4.170 -0.000 0.000 0.235 103 I C 2.215 178.188 176.117 -0.239 0.000 1.046 103 I CA 1.640 62.746 61.300 -0.324 0.000 1.308 103 I CB -1.883 35.683 38.000 -0.723 0.000 1.031 103 I HN 0.339 nan 8.210 nan 0.000 0.395 104 F N 1.656 121.569 119.950 -0.063 0.000 2.664 104 F HA -0.114 4.413 4.527 -0.000 0.000 0.297 104 F C 2.590 178.390 175.800 -0.000 0.000 1.164 104 F CA 0.858 58.845 58.000 -0.022 0.000 1.472 104 F CB -0.759 38.234 39.000 -0.011 0.000 1.108 104 F HN 0.185 nan 8.300 nan 0.000 0.596 105 S N -1.263 114.509 115.700 0.121 0.000 2.562 105 S HA -0.046 4.424 4.470 -0.000 0.000 0.221 105 S C 1.306 175.777 174.600 -0.215 0.000 0.975 105 S CA 0.290 58.460 58.200 -0.049 0.000 0.918 105 S CB -0.742 62.369 63.200 -0.149 0.000 0.772 105 S HN 0.307 nan 8.310 nan 0.000 0.531 106 F N 1.623 121.520 119.950 -0.090 0.000 2.727 106 F HA 0.395 4.921 4.527 -0.000 0.000 0.302 106 F C 0.527 176.333 175.800 0.011 0.000 1.097 106 F CA -0.523 57.413 58.000 -0.107 0.000 1.330 106 F CB 0.246 39.129 39.000 -0.196 0.000 1.084 106 F HN -0.032 nan 8.300 nan 0.000 0.578 107 V N 1.292 121.307 119.914 0.167 0.000 2.458 107 V HA 0.420 4.540 4.120 -0.000 0.000 0.287 107 V C 0.795 176.951 176.094 0.104 0.000 1.009 107 V CA 1.038 63.431 62.300 0.155 0.000 1.091 107 V CB -0.316 31.612 31.823 0.176 0.000 0.960 107 V HN 0.567 nan 8.190 nan 0.000 0.476 108 G N 4.811 113.660 108.800 0.083 0.000 2.011 108 G HA2 0.132 4.092 3.960 -0.000 0.000 0.054 108 G HA3 0.132 4.092 3.960 -0.000 0.000 0.054 108 G C -0.579 174.333 174.900 0.021 0.000 0.853 108 G CA 0.049 45.167 45.100 0.031 0.000 1.135 108 G HN 0.895 nan 8.290 nan 0.000 0.372 109 E N -0.839 119.412 120.200 0.086 0.000 2.381 109 E HA 0.574 4.924 4.350 -0.000 0.000 0.286 109 E C -0.870 175.839 176.600 0.182 0.000 0.960 109 E CA -0.730 55.714 56.400 0.075 0.000 0.793 109 E CB 1.578 31.265 29.700 -0.021 0.000 1.225 109 E HN 1.471 nan 8.360 nan 0.000 0.420 110 Y N -0.016 120.313 120.300 0.048 0.000 2.888 110 Y HA 0.254 4.804 4.550 -0.000 0.000 0.260 110 Y C -1.055 174.889 175.900 0.074 0.000 1.113 110 Y CA -0.627 57.509 58.100 0.060 0.000 1.237 110 Y CB -0.026 38.489 38.460 0.091 0.000 1.307 110 Y HN 0.409 nan 8.280 nan 0.000 0.580 111 D N 2.095 122.358 120.400 -0.228 0.000 3.617 111 D HA -0.238 4.402 4.640 -0.000 0.000 0.226 111 D C -0.110 176.093 176.300 -0.162 0.000 1.125 111 D CA 1.443 55.351 54.000 -0.155 0.000 1.083 111 D CB -0.607 40.188 40.800 -0.007 0.000 0.833 111 D HN 0.904 nan 8.370 nan 0.000 0.399 112 Q N -1.064 118.539 119.800 -0.329 0.000 2.162 112 Q HA 0.684 5.024 4.340 -0.000 0.000 0.197 112 Q C 0.372 176.379 176.000 0.012 0.000 1.013 112 Q CA -1.040 54.710 55.803 -0.087 0.000 1.040 112 Q CB 1.496 30.165 28.738 -0.116 0.000 1.114 112 Q HN 0.382 nan 8.270 nan 0.000 0.547 113 V N -4.334 115.603 119.914 0.038 0.000 3.126 113 V HA 0.682 4.802 4.120 -0.000 0.000 0.314 113 V C -2.665 173.300 176.094 -0.216 0.000 1.138 113 V CA -2.813 59.458 62.300 -0.048 0.000 1.034 113 V CB 1.486 33.299 31.823 -0.015 0.000 1.075 113 V HN 0.862 nan 8.190 nan 0.000 0.442 114 P HA 0.290 nan 4.420 nan 0.000 0.275 114 P C -2.620 174.384 177.300 -0.493 0.000 1.227 114 P CA -1.642 60.978 63.100 -0.799 0.000 0.781 114 P CB 0.284 31.589 31.700 -0.659 0.000 0.906 115 P HA 0.015 nan 4.420 nan 0.000 0.245 115 P C -0.125 176.670 177.300 -0.842 0.000 1.347 115 P CA 0.664 63.443 63.100 -0.535 0.000 1.314 115 P CB -0.422 31.138 31.700 -0.233 0.000 1.679 116 A N 2.605 124.938 122.820 -0.812 0.000 3.687 116 A HA 0.722 5.042 4.320 -0.000 0.000 0.164 116 A C 0.347 177.650 177.584 -0.470 0.000 1.564 116 A CA 0.074 51.791 52.037 -0.534 0.000 0.896 116 A CB 0.259 19.097 19.000 -0.270 0.000 1.731 116 A HN 0.373 nan 8.150 nan 0.000 0.607 117 Y N -3.303 116.836 120.300 -0.269 0.000 2.583 117 Y HA -0.069 4.481 4.550 -0.000 0.000 0.228 117 Y C 2.080 177.952 175.900 -0.048 0.000 0.909 117 Y CA 1.193 59.250 58.100 -0.073 0.000 1.437 117 Y CB -0.895 37.544 38.460 -0.035 0.000 1.237 117 Y HN 0.615 nan 8.280 nan 0.000 0.412 118 S N 0.992 116.706 115.700 0.023 0.000 2.341 118 S HA 0.247 4.717 4.470 -0.000 0.000 0.204 118 S C 1.679 176.235 174.600 -0.073 0.000 1.038 118 S CA 2.793 60.972 58.200 -0.036 0.000 1.013 118 S CB -0.758 62.450 63.200 0.013 0.000 0.994 118 S HN 1.674 nan 8.310 nan 0.000 0.430 119 A N -0.434 122.349 122.820 -0.062 0.000 3.396 119 A HA -0.121 4.198 4.320 -0.000 0.000 0.267 119 A C 0.437 177.999 177.584 -0.036 0.000 1.139 119 A CA 1.402 53.401 52.037 -0.062 0.000 1.115 119 A CB -2.275 16.676 19.000 -0.082 0.000 1.133 119 A HN 0.724 nan 8.150 nan 0.000 0.920 120 K N -1.977 118.405 120.400 -0.030 0.000 5.226 120 K HA -0.174 4.146 4.320 -0.000 0.000 0.572 120 K C 0.206 176.817 176.600 0.018 0.000 2.579 120 K CA 1.289 57.567 56.287 -0.015 0.000 2.030 120 K CB -0.522 31.972 32.500 -0.010 0.000 2.527 120 K HN 1.698 nan 8.250 nan 0.000 0.150 121 K N 1.773 122.193 120.400 0.032 0.000 4.326 121 K HA -0.228 4.092 4.320 -0.000 0.000 0.299 121 K C -1.450 175.337 176.600 0.312 0.000 1.005 121 K CA 1.395 57.777 56.287 0.159 0.000 0.935 121 K CB -1.581 31.018 32.500 0.165 0.000 1.551 121 K HN 0.617 nan 8.250 nan 0.000 0.438 122 Y N -1.059 119.221 120.300 -0.034 0.000 2.837 122 Y HA -0.287 4.263 4.550 -0.000 0.000 0.059 122 Y C 0.684 176.535 175.900 -0.083 0.000 2.038 122 Y CA 1.246 59.320 58.100 -0.044 0.000 1.146 122 Y CB -1.195 37.252 38.460 -0.022 0.000 1.814 122 Y HN 0.620 nan 8.280 nan 0.000 0.301 123 K N 1.770 122.140 120.400 -0.051 0.000 3.013 123 K HA 0.797 5.117 4.320 -0.000 0.000 0.321 123 K C 1.250 177.696 176.600 -0.256 0.000 1.004 123 K CA -0.217 55.975 56.287 -0.158 0.000 1.441 123 K CB -0.347 32.052 32.500 -0.167 0.000 1.653 123 K HN 1.342 nan 8.250 nan 0.000 0.661 124 G N 0.665 109.143 108.800 -0.536 0.000 2.955 124 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.604 124 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.604 124 G C 0.452 175.091 174.900 -0.435 0.000 1.572 124 G CA 0.241 44.989 45.100 -0.588 0.000 1.016 124 G HN 0.802 nan 8.290 nan 0.000 0.569 125 E N 1.055 121.115 120.200 -0.234 0.000 2.515 125 E HA -0.146 4.204 4.350 -0.000 0.000 0.201 125 E C 1.960 178.523 176.600 -0.062 0.000 1.071 125 E CA 0.921 57.302 56.400 -0.032 0.000 0.880 125 E CB -0.114 29.576 29.700 -0.017 0.000 0.828 125 E HN 0.713 nan 8.360 nan 0.000 0.540 126 R N 1.265 121.730 120.500 -0.058 0.000 2.285 126 R HA -0.072 4.268 4.340 -0.000 0.000 0.213 126 R C 1.471 177.802 176.300 0.051 0.000 1.068 126 R CA 0.542 56.650 56.100 0.013 0.000 1.004 126 R CB -0.416 29.904 30.300 0.033 0.000 0.873 126 R HN 0.200 nan 8.270 nan 0.000 0.467 127 L N 0.051 121.223 121.223 -0.086 0.000 2.814 127 L HA -0.101 4.239 4.340 -0.000 0.000 0.248 127 L C 0.267 176.707 176.870 -0.716 0.000 1.169 127 L CA 0.515 55.155 54.840 -0.334 0.000 0.872 127 L CB -2.055 39.834 42.059 -0.283 0.000 1.029 127 L HN 0.254 nan 8.230 nan 0.000 0.452 128 Y N -1.228 119.085 120.300 0.022 0.000 3.414 128 Y HA -0.365 4.185 4.550 -0.000 0.000 0.214 128 Y C 0.760 176.706 175.900 0.077 0.000 1.153 128 Y CA 0.240 58.359 58.100 0.032 0.000 1.363 128 Y CB -3.007 35.461 38.460 0.014 0.000 1.370 128 Y HN 0.490 nan 8.280 nan 0.000 0.605 129 K N -0.862 119.517 120.400 -0.034 0.000 3.003 129 K HA -0.248 4.072 4.320 -0.000 0.000 0.257 129 K C 0.505 177.083 176.600 -0.038 0.000 0.958 129 K CA 0.988 57.301 56.287 0.043 0.000 0.707 129 K CB -1.137 31.490 32.500 0.211 0.000 1.279 129 K HN 0.598 nan 8.250 nan 0.000 0.479 130 L N -1.587 119.413 121.223 -0.371 0.000 4.517 130 L HA -0.351 3.989 4.340 -0.000 0.000 0.527 130 L C 1.807 178.757 176.870 0.132 0.000 0.969 130 L CA 1.509 56.217 54.840 -0.221 0.000 0.769 130 L CB -1.403 40.534 42.059 -0.205 0.000 1.799 130 L HN 0.538 nan 8.230 nan 0.000 0.825 131 A N -0.510 122.450 122.820 0.232 0.000 2.066 131 A HA -0.016 4.304 4.320 -0.000 0.000 0.218 131 A C 1.784 179.481 177.584 0.189 0.000 1.157 131 A CA 0.828 52.979 52.037 0.190 0.000 0.670 131 A CB -0.138 18.975 19.000 0.188 0.000 0.804 131 A HN 0.536 nan 8.150 nan 0.000 0.453 132 R N -0.098 120.573 120.500 0.285 0.000 3.782 132 R HA 0.199 4.539 4.340 -0.000 0.000 0.291 132 R C 0.300 176.719 176.300 0.197 0.000 1.539 132 R CA -0.020 56.176 56.100 0.159 0.000 1.345 132 R CB -0.109 30.181 30.300 -0.017 0.000 1.408 132 R HN 0.577 nan 8.270 nan 0.000 0.654 133 E N 0.805 121.112 120.200 0.178 0.000 3.213 133 E HA -0.284 4.066 4.350 -0.000 0.000 0.374 133 E C 0.133 176.862 176.600 0.214 0.000 1.500 133 E CA 2.234 58.717 56.400 0.138 0.000 1.497 133 E CB -0.951 28.798 29.700 0.082 0.000 1.692 133 E HN 0.623 nan 8.360 nan 0.000 0.494 134 G N 1.271 110.176 108.800 0.175 0.000 2.963 134 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.262 134 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.262 134 G C -0.156 174.808 174.900 0.107 0.000 1.043 134 G CA 1.099 46.330 45.100 0.218 0.000 1.223 134 G HN 0.547 nan 8.290 nan 0.000 0.574 135 K N -1.305 119.134 120.400 0.065 0.000 3.003 135 K HA -0.261 4.059 4.320 -0.000 0.000 0.257 135 K C 1.290 177.905 176.600 0.026 0.000 0.958 135 K CA 1.298 57.608 56.287 0.037 0.000 0.707 135 K CB -1.667 30.852 32.500 0.032 0.000 1.279 135 K HN 1.712 nan 8.250 nan 0.000 0.479 136 I N -1.130 119.458 120.570 0.029 0.000 3.524 136 I HA -0.049 4.121 4.170 -0.000 0.000 0.330 136 I C 0.736 176.855 176.117 0.005 0.000 1.130 136 I CA 0.455 61.763 61.300 0.013 0.000 2.562 136 I CB -0.893 37.120 38.000 0.022 0.000 1.782 136 I HN 0.301 nan 8.210 nan 0.000 1.224 137 I N 3.838 124.407 120.570 -0.002 0.000 2.924 137 I HA 0.375 4.545 4.170 -0.000 0.000 0.316 137 I C 0.557 176.662 176.117 -0.019 0.000 1.014 137 I CA -0.805 60.493 61.300 -0.004 0.000 1.106 137 I CB 0.843 38.842 38.000 -0.002 0.000 1.311 137 I HN 0.730 nan 8.210 nan 0.000 0.502 138 N N 5.177 123.865 118.700 -0.020 0.000 2.727 138 N HA -0.155 4.584 4.740 -0.000 0.000 0.251 138 N C -1.181 174.300 175.510 -0.049 0.000 1.040 138 N CA -0.013 53.014 53.050 -0.039 0.000 0.712 138 N CB -0.907 37.545 38.487 -0.058 0.000 0.912 138 N HN 0.382 nan 8.380 nan 0.000 0.545 139 L N -3.609 117.601 121.223 -0.021 0.000 0.653 139 L HA -0.142 4.198 4.340 -0.000 0.000 0.357 139 L C -1.921 174.937 176.870 -0.020 0.000 1.005 139 L CA 0.715 55.548 54.840 -0.012 0.000 1.221 139 L CB -1.046 41.002 42.059 -0.018 0.000 0.046 139 L HN 0.278 nan 8.230 nan 0.000 0.116 140 P HA 0.538 nan 4.420 nan 0.000 0.328 140 P C -2.803 174.505 177.300 0.014 0.000 1.288 140 P CA -1.290 61.816 63.100 0.011 0.000 0.786 140 P CB 1.076 32.789 31.700 0.023 0.000 1.388 141 P HA 0.279 nan 4.420 nan 0.000 0.293 141 P C -0.591 176.722 177.300 0.022 0.000 1.313 141 P CA -0.012 63.104 63.100 0.027 0.000 0.787 141 P CB 0.938 32.666 31.700 0.046 0.000 0.910 142 K N 3.583 123.994 120.400 0.019 0.000 2.123 142 K HA 0.326 4.646 4.320 -0.000 0.000 0.259 142 K C -0.201 176.383 176.600 -0.027 0.000 0.960 142 K CA -1.037 55.260 56.287 0.015 0.000 0.872 142 K CB 1.476 34.005 32.500 0.049 0.000 1.079 142 K HN 0.282 nan 8.250 nan 0.000 0.440 143 R N 3.676 124.160 120.500 -0.027 0.000 2.220 143 R HA 0.163 4.503 4.340 -0.000 0.000 0.340 143 R C -0.337 175.922 176.300 -0.068 0.000 1.076 143 R CA -0.523 55.543 56.100 -0.058 0.000 0.920 143 R CB 0.220 30.503 30.300 -0.030 0.000 1.062 143 R HN 0.486 nan 8.270 nan 0.000 0.469 144 V N 1.256 121.091 119.914 -0.131 0.000 3.093 144 V HA 0.659 4.779 4.120 -0.000 0.000 0.320 144 V C -0.955 175.064 176.094 -0.124 0.000 1.093 144 V CA -0.979 61.258 62.300 -0.105 0.000 1.016 144 V CB 1.872 33.627 31.823 -0.113 0.000 1.096 144 V HN 0.819 nan 8.190 nan 0.000 0.452 145 K N 1.693 122.023 120.400 -0.116 0.000 2.578 145 K HA 0.631 4.951 4.320 -0.000 0.000 0.250 145 K C -1.818 174.635 176.600 -0.246 0.000 0.955 145 K CA -0.701 55.464 56.287 -0.203 0.000 0.825 145 K CB 1.834 34.135 32.500 -0.332 0.000 1.151 145 K HN 0.462 nan 8.250 nan 0.000 0.432 146 I N 3.751 124.273 120.570 -0.080 0.000 2.363 146 I HA 0.106 4.276 4.170 -0.000 0.000 0.292 146 I C 0.598 176.700 176.117 -0.024 0.000 1.075 146 I CA -0.323 61.002 61.300 0.041 0.000 1.333 146 I CB -0.325 37.787 38.000 0.188 0.000 1.415 146 I HN 0.623 nan 8.210 nan 0.000 0.502 147 F N 5.205 125.256 119.950 0.168 0.000 2.098 147 F HA -0.007 4.520 4.527 -0.000 0.000 0.294 147 F C 1.105 177.018 175.800 0.189 0.000 1.107 147 F CA 0.974 59.068 58.000 0.157 0.000 1.234 147 F CB -0.188 38.898 39.000 0.142 0.000 1.002 147 F HN 0.400 nan 8.300 nan 0.000 0.472 148 K N -1.052 119.614 120.400 0.445 0.000 2.597 148 K HA 0.624 4.944 4.320 -0.000 0.000 0.282 148 K C -1.577 175.325 176.600 0.502 0.000 0.975 148 K CA -0.722 55.822 56.287 0.429 0.000 0.867 148 K CB 1.687 34.429 32.500 0.403 0.000 1.465 148 K HN -0.009 nan 8.250 nan 0.000 0.417 149 I N 0.542 121.404 120.570 0.487 0.000 2.828 149 I HA 0.743 4.913 4.170 -0.000 0.000 0.302 149 I C -1.363 175.127 176.117 0.623 0.000 1.101 149 I CA -0.630 60.870 61.300 0.334 0.000 1.031 149 I CB 1.753 39.681 38.000 -0.119 0.000 1.231 149 I HN 0.996 nan 8.210 nan 0.000 0.427 150 W N 1.888 123.318 121.300 0.216 0.000 2.926 150 W HA 0.494 5.154 4.660 -0.000 0.000 0.361 150 W C -1.341 175.330 176.519 0.253 0.000 1.195 150 W CA -0.709 56.800 57.345 0.274 0.000 1.177 150 W CB 0.266 29.863 29.460 0.229 0.000 1.453 150 W HN 0.460 nan 8.180 nan 0.000 0.571 151 D N 0.091 120.748 120.400 0.428 0.000 2.870 151 D HA -0.156 4.484 4.640 -0.000 0.000 0.228 151 D C 0.087 176.512 176.300 0.207 0.000 1.147 151 D CA 1.608 55.781 54.000 0.287 0.000 0.757 151 D CB -1.561 39.363 40.800 0.207 0.000 1.091 151 D HN 0.921 nan 8.370 nan 0.000 0.429 152 V N -0.907 119.139 119.914 0.221 0.000 2.434 152 V HA 0.234 4.354 4.120 -0.000 0.000 0.281 152 V C 0.624 176.816 176.094 0.162 0.000 1.005 152 V CA -0.332 62.067 62.300 0.166 0.000 1.089 152 V CB 0.926 32.818 31.823 0.115 0.000 0.978 152 V HN 0.325 nan 8.190 nan 0.000 0.474 153 N N 5.174 123.957 118.700 0.138 0.000 2.446 153 N HA 0.551 5.291 4.740 -0.000 0.000 0.265 153 N C -0.873 174.688 175.510 0.085 0.000 0.975 153 N CA -0.702 52.420 53.050 0.120 0.000 0.928 153 N CB 1.344 39.917 38.487 0.143 0.000 1.160 153 N HN 0.761 nan 8.380 nan 0.000 0.495 154 I N 3.232 123.849 120.570 0.078 0.000 2.371 154 I HA 0.240 4.410 4.170 -0.000 0.000 0.282 154 I C -0.556 175.591 176.117 0.049 0.000 1.031 154 I CA -0.692 60.642 61.300 0.056 0.000 1.180 154 I CB 0.931 38.965 38.000 0.056 0.000 1.336 154 I HN 0.600 nan 8.210 nan 0.000 0.467 155 E N 5.292 125.516 120.200 0.040 0.000 2.182 155 E HA 0.674 5.024 4.350 -0.000 0.000 0.258 155 E C 0.555 177.170 176.600 0.024 0.000 0.879 155 E CA -0.804 55.617 56.400 0.036 0.000 0.754 155 E CB 1.679 31.406 29.700 0.044 0.000 1.162 155 E HN 0.703 nan 8.360 nan 0.000 0.419 156 G N 4.622 113.435 108.800 0.022 0.000 2.596 156 G HA2 -0.457 3.503 3.960 -0.000 0.000 0.304 156 G HA3 -0.457 3.503 3.960 -0.000 0.000 0.304 156 G C 0.753 175.659 174.900 0.009 0.000 1.189 156 G CA 0.667 45.775 45.100 0.014 0.000 0.986 156 G HN 0.776 nan 8.290 nan 0.000 0.548 157 R N 0.323 120.824 120.500 0.002 0.000 2.437 157 R HA 0.386 4.726 4.340 -0.000 0.000 0.257 157 R C -0.543 175.747 176.300 -0.016 0.000 0.927 157 R CA 0.314 56.411 56.100 -0.006 0.000 1.078 157 R CB 0.346 30.640 30.300 -0.010 0.000 1.161 157 R HN 0.308 nan 8.270 nan 0.000 0.529 158 D N 2.107 122.499 120.400 -0.014 0.000 2.396 158 D HA 0.176 4.816 4.640 -0.000 0.000 0.225 158 D C -0.394 175.885 176.300 -0.034 0.000 1.121 158 D CA -0.198 53.783 54.000 -0.032 0.000 0.853 158 D CB 2.026 42.813 40.800 -0.021 0.000 1.043 158 D HN -0.098 nan 8.370 nan 0.000 0.500 159 V N 1.748 121.629 119.914 -0.055 0.000 2.743 159 V HA 0.576 4.696 4.120 -0.000 0.000 0.301 159 V C 0.475 176.463 176.094 -0.175 0.000 1.057 159 V CA -0.488 61.790 62.300 -0.038 0.000 1.006 159 V CB 1.667 33.510 31.823 0.034 0.000 1.024 159 V HN 0.671 nan 8.190 nan 0.000 0.473 160 S N 2.989 118.581 115.700 -0.181 0.000 2.533 160 S HA 0.907 5.377 4.470 -0.000 0.000 0.271 160 S C -1.058 173.327 174.600 -0.358 0.000 1.143 160 S CA -0.763 57.109 58.200 -0.547 0.000 0.891 160 S CB 1.895 64.827 63.200 -0.447 0.000 1.105 160 S HN 1.011 nan 8.310 nan 0.000 0.468 161 F N -1.379 118.228 119.950 -0.571 0.000 2.817 161 F HA 0.754 5.281 4.527 -0.000 0.000 0.317 161 F C -1.088 174.392 175.800 -0.534 0.000 1.168 161 F CA -1.393 56.350 58.000 -0.428 0.000 0.911 161 F CB 0.936 39.718 39.000 -0.364 0.000 1.337 161 F HN 0.640 nan 8.300 nan 0.000 0.464 162 R N 1.158 121.479 120.500 -0.300 0.000 2.589 162 R HA 0.860 5.200 4.340 -0.000 0.000 0.293 162 R C -1.326 174.627 176.300 -0.577 0.000 0.963 162 R CA -1.154 54.571 56.100 -0.625 0.000 0.905 162 R CB 2.402 31.872 30.300 -1.383 0.000 1.144 162 R HN 0.773 nan 8.270 nan 0.000 0.459 163 V N -1.772 117.982 119.914 -0.267 0.000 3.049 163 V HA 0.521 4.641 4.120 -0.000 0.000 0.309 163 V C -0.895 175.335 176.094 0.226 0.000 1.148 163 V CA -0.941 61.385 62.300 0.044 0.000 0.990 163 V CB 2.189 34.122 31.823 0.184 0.000 1.039 163 V HN 0.850 nan 8.190 nan 0.000 0.430 164 E N 1.516 121.945 120.200 0.382 0.000 2.186 164 E HA 0.648 4.998 4.350 -0.000 0.000 0.255 164 E C -1.866 175.005 176.600 0.450 0.000 0.881 164 E CA -0.397 56.244 56.400 0.402 0.000 0.752 164 E CB 2.193 32.148 29.700 0.424 0.000 1.176 164 E HN 0.775 nan 8.360 nan 0.000 0.421 165 V N 3.308 123.461 119.914 0.399 0.000 2.919 165 V HA 0.471 4.591 4.120 -0.000 0.000 0.316 165 V C -0.086 176.228 176.094 0.367 0.000 1.077 165 V CA -0.415 62.112 62.300 0.378 0.000 0.977 165 V CB 2.185 34.169 31.823 0.268 0.000 1.039 165 V HN 0.820 nan 8.190 nan 0.000 0.441 166 S N 6.102 121.996 115.700 0.323 0.000 2.584 166 S HA 0.394 4.863 4.470 -0.000 0.000 0.270 166 S C -2.436 172.269 174.600 0.174 0.000 1.346 166 S CA -0.700 57.668 58.200 0.280 0.000 1.018 166 S CB 0.849 64.161 63.200 0.186 0.000 0.899 166 S HN 0.763 nan 8.310 nan 0.000 0.542 167 P HA 0.264 nan 4.420 nan 0.000 0.269 167 P C 0.886 178.216 177.300 0.050 0.000 1.209 167 P CA 0.846 64.004 63.100 0.097 0.000 0.776 167 P CB 0.302 32.052 31.700 0.084 0.000 0.876 168 G N 1.084 109.886 108.800 0.004 0.000 2.141 168 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.242 168 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.242 168 G C 0.048 174.874 174.900 -0.122 0.000 0.982 168 G CA -0.027 45.028 45.100 -0.075 0.000 0.662 168 G HN 0.662 nan 8.290 nan 0.000 0.527 169 T N 0.964 115.480 114.554 -0.064 0.000 2.767 169 T HA 0.490 4.840 4.350 -0.000 0.000 0.288 169 T C -0.263 174.388 174.700 -0.082 0.000 0.963 169 T CA -0.153 61.935 62.100 -0.020 0.000 1.019 169 T CB 0.708 69.610 68.868 0.056 0.000 0.923 169 T HN 0.202 nan 8.240 nan 0.000 0.468 170 Y N 3.603 123.896 120.300 -0.011 0.000 2.613 170 Y HA 0.166 4.715 4.550 -0.000 0.000 0.354 170 Y C 1.439 177.300 175.900 -0.064 0.000 1.063 170 Y CA -1.125 56.958 58.100 -0.027 0.000 1.384 170 Y CB -0.601 37.861 38.460 0.003 0.000 1.199 170 Y HN 0.556 nan 8.280 nan 0.000 0.517 171 I N 0.133 120.653 120.570 -0.083 0.000 2.530 171 I HA -0.264 3.905 4.170 -0.000 0.000 0.257 171 I C 1.967 178.053 176.117 -0.051 0.000 1.179 171 I CA 1.196 62.394 61.300 -0.169 0.000 1.440 171 I CB -0.594 37.091 38.000 -0.525 0.000 1.087 171 I HN 0.475 nan 8.210 nan 0.000 0.440 172 R N 0.341 120.874 120.500 0.054 0.000 2.090 172 R HA -0.070 4.270 4.340 -0.000 0.000 0.228 172 R C 2.533 178.892 176.300 0.099 0.000 1.110 172 R CA 1.357 57.513 56.100 0.093 0.000 0.973 172 R CB -0.528 29.872 30.300 0.166 0.000 0.869 172 R HN 0.486 nan 8.270 nan 0.000 0.440 173 S N 1.431 117.219 115.700 0.147 0.000 2.348 173 S HA -0.150 4.320 4.470 -0.000 0.000 0.221 173 S C 2.010 176.627 174.600 0.028 0.000 1.033 173 S CA 1.214 59.495 58.200 0.135 0.000 1.010 173 S CB -0.255 63.027 63.200 0.136 0.000 0.891 173 S HN 0.271 nan 8.310 nan 0.000 0.442 174 L N 1.853 123.102 121.223 0.043 0.000 1.997 174 L HA -0.149 4.191 4.340 -0.000 0.000 0.216 174 L C 2.615 179.329 176.870 -0.260 0.000 1.074 174 L CA 2.488 57.279 54.840 -0.082 0.000 0.763 174 L CB -1.368 40.675 42.059 -0.027 0.000 0.890 174 L HN 0.583 nan 8.230 nan 0.000 0.434 175 C N -0.619 118.582 119.300 -0.165 0.000 2.409 175 C HA -0.140 4.320 4.460 -0.000 0.000 0.288 175 C C 2.568 177.368 174.990 -0.317 0.000 1.395 175 C CA 1.217 60.117 59.018 -0.196 0.000 1.792 175 C CB -1.004 26.640 27.740 -0.159 0.000 1.847 175 C HN 0.791 nan 8.230 nan 0.000 0.534 176 M N 0.768 120.138 119.600 -0.382 0.000 2.557 176 M HA 0.137 4.617 4.480 -0.000 0.000 0.262 176 M C 1.415 177.386 176.300 -0.548 0.000 1.168 176 M CA 1.880 56.788 55.300 -0.653 0.000 1.194 176 M CB -0.876 31.212 32.600 -0.853 0.000 1.311 176 M HN 0.235 nan 8.290 nan 0.000 0.489 177 D N 0.539 120.734 120.400 -0.342 0.000 2.116 177 D HA -0.199 4.441 4.640 -0.000 0.000 0.193 177 D C 1.946 178.194 176.300 -0.088 0.000 0.998 177 D CA 2.289 56.204 54.000 -0.142 0.000 0.836 177 D CB -0.353 40.385 40.800 -0.104 0.000 0.951 177 D HN 0.419 nan 8.370 nan 0.000 0.449 178 I N 0.983 121.314 120.570 -0.398 0.000 2.118 178 I HA -0.227 3.943 4.170 -0.000 0.000 0.241 178 I C 2.636 178.720 176.117 -0.054 0.000 1.070 178 I CA 1.546 62.722 61.300 -0.206 0.000 1.327 178 I CB -0.743 37.049 38.000 -0.346 0.000 1.034 178 I HN 0.114 nan 8.210 nan 0.000 0.405 179 G N -0.701 108.015 108.800 -0.141 0.000 2.479 179 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.220 179 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.220 179 G C 1.599 176.562 174.900 0.106 0.000 1.115 179 G CA 0.575 45.629 45.100 -0.077 0.000 0.757 179 G HN 0.438 nan 8.290 nan 0.000 0.560 180 Y N -0.326 119.932 120.300 -0.069 0.000 2.397 180 Y HA 0.113 4.663 4.550 -0.000 0.000 0.292 180 Y C 2.871 178.778 175.900 0.011 0.000 1.115 180 Y CA 0.742 58.827 58.100 -0.025 0.000 1.208 180 Y CB 0.235 38.690 38.460 -0.010 0.000 1.046 180 Y HN 0.151 nan 8.280 nan 0.000 0.552 181 K N 1.041 121.563 120.400 0.204 0.000 2.025 181 K HA -0.130 4.189 4.320 -0.000 0.000 0.207 181 K C 1.530 178.180 176.600 0.083 0.000 1.049 181 K CA 0.984 57.352 56.287 0.135 0.000 0.933 181 K CB -0.205 32.400 32.500 0.174 0.000 0.714 181 K HN 0.264 nan 8.250 nan 0.000 0.438 182 L N 0.701 121.971 121.223 0.078 0.000 2.622 182 L HA 0.063 4.403 4.340 -0.000 0.000 0.233 182 L C 0.743 177.639 176.870 0.043 0.000 1.156 182 L CA 0.353 55.221 54.840 0.047 0.000 0.866 182 L CB -0.538 41.541 42.059 0.032 0.000 0.980 182 L HN 0.480 nan 8.230 nan 0.000 0.448 183 G N 0.838 109.675 108.800 0.061 0.000 2.412 183 G HA2 -0.339 3.620 3.960 -0.000 0.000 0.297 183 G HA3 -0.339 3.620 3.960 -0.000 0.000 0.297 183 G C 0.631 175.552 174.900 0.035 0.000 0.965 183 G CA 0.494 45.616 45.100 0.037 0.000 1.134 183 G HN 0.689 nan 8.290 nan 0.000 0.511 184 c N -2.793 115.845 118.600 0.064 0.000 4.150 184 c HA 0.733 5.303 4.570 -0.000 0.000 0.330 184 c C 1.593 175.710 174.090 0.046 0.000 1.905 184 c CA 0.895 57.249 56.329 0.041 0.000 1.724 184 c CB 0.032 42.553 42.510 0.018 0.000 3.096 184 c HN 2.320 nan 8.230 nan 0.000 0.601 185 G N 1.326 110.172 108.800 0.076 0.000 1.844 185 G HA2 0.452 4.412 3.960 -0.000 0.000 0.177 185 G HA3 0.452 4.412 3.960 -0.000 0.000 0.177 185 G C 0.222 175.047 174.900 -0.124 0.000 1.010 185 G CA 1.069 46.170 45.100 0.002 0.000 1.257 185 G HN 2.533 nan 8.290 nan 0.000 0.428 186 A N -1.454 121.288 122.820 -0.131 0.000 2.406 186 A HA 0.461 4.781 4.320 -0.000 0.000 0.675 186 A C -0.011 177.421 177.584 -0.253 0.000 0.167 186 A CA 1.603 53.538 52.037 -0.170 0.000 0.098 186 A CB -1.631 17.269 19.000 -0.165 0.000 3.910 186 A HN 2.110 nan 8.150 nan 0.000 0.539 187 T N 1.803 116.235 114.554 -0.203 0.000 2.912 187 T HA 0.746 5.096 4.350 -0.000 0.000 0.299 187 T C 0.398 174.998 174.700 -0.166 0.000 1.052 187 T CA 0.290 62.264 62.100 -0.210 0.000 0.996 187 T CB 1.701 70.464 68.868 -0.176 0.000 1.070 187 T HN 2.218 nan 8.240 nan 0.000 0.465 188 A N 2.237 124.965 122.820 -0.152 0.000 2.491 188 A HA 0.438 4.758 4.320 -0.000 0.000 0.261 188 A C 1.019 178.565 177.584 -0.062 0.000 1.101 188 A CA -0.185 51.795 52.037 -0.094 0.000 0.772 188 A CB -0.084 18.919 19.000 0.006 0.000 1.043 188 A HN 0.749 nan 8.150 nan 0.000 0.501 189 V N 2.135 122.037 119.914 -0.019 0.000 3.307 189 V HA 0.177 4.297 4.120 -0.000 0.000 0.244 189 V C 0.587 176.768 176.094 0.145 0.000 1.196 189 V CA 0.907 63.224 62.300 0.029 0.000 1.132 189 V CB -0.366 31.448 31.823 -0.016 0.000 0.875 189 V HN 0.840 nan 8.190 nan 0.000 0.468 190 E N 0.555 120.818 120.200 0.104 0.000 2.278 190 E HA 0.617 4.967 4.350 -0.000 0.000 0.272 190 E C -1.852 174.774 176.600 0.043 0.000 0.890 190 E CA -0.499 55.981 56.400 0.135 0.000 0.770 190 E CB 2.975 32.794 29.700 0.199 0.000 1.212 190 E HN 0.107 nan 8.360 nan 0.000 0.415 191 L N 2.918 124.156 121.223 0.024 0.000 2.464 191 L HA 0.578 4.918 4.340 -0.000 0.000 0.266 191 L C -1.958 174.943 176.870 0.052 0.000 0.965 191 L CA -0.702 54.120 54.840 -0.030 0.000 0.833 191 L CB 2.042 43.981 42.059 -0.200 0.000 1.296 191 L HN 0.376 nan 8.230 nan 0.000 0.405 192 V N 4.631 124.678 119.914 0.220 0.000 2.686 192 V HA 0.533 4.653 4.120 -0.000 0.000 0.306 192 V C -0.409 175.811 176.094 0.209 0.000 1.065 192 V CA -0.703 61.717 62.300 0.201 0.000 0.894 192 V CB 1.962 33.912 31.823 0.211 0.000 1.004 192 V HN 0.754 nan 8.190 nan 0.000 0.424 193 R N 2.785 123.341 120.500 0.093 0.000 2.248 193 R HA 0.313 4.653 4.340 -0.000 0.000 0.337 193 R C 0.785 177.068 176.300 -0.028 0.000 1.106 193 R CA 0.024 56.057 56.100 -0.113 0.000 0.959 193 R CB 0.458 30.636 30.300 -0.203 0.000 1.075 193 R HN 0.796 nan 8.270 nan 0.000 0.480 194 E N 1.494 121.691 120.200 -0.006 0.000 2.358 194 E HA -0.022 4.328 4.350 -0.000 0.000 0.195 194 E C -0.126 176.495 176.600 0.034 0.000 1.010 194 E CA 0.604 57.030 56.400 0.043 0.000 0.856 194 E CB 0.316 30.063 29.700 0.079 0.000 0.795 194 E HN 0.664 nan 8.360 nan 0.000 0.504 195 S N -1.065 114.627 115.700 -0.013 0.000 2.597 195 S HA 0.366 4.836 4.470 -0.000 0.000 0.274 195 S C -1.238 173.347 174.600 -0.025 0.000 1.132 195 S CA -1.057 57.151 58.200 0.014 0.000 0.835 195 S CB 1.825 65.047 63.200 0.037 0.000 1.092 195 S HN -0.110 nan 8.310 nan 0.000 0.457 196 V N 2.578 122.514 119.914 0.038 0.000 2.462 196 V HA 0.761 4.881 4.120 -0.000 0.000 0.288 196 V C 1.227 177.349 176.094 0.047 0.000 1.020 196 V CA 0.488 62.816 62.300 0.046 0.000 0.857 196 V CB 0.236 32.130 31.823 0.119 0.000 1.013 196 V HN 2.055 nan 8.190 nan 0.000 0.431 197 G N 7.282 116.045 108.800 -0.062 0.000 2.556 197 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.283 197 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.283 197 G C -0.945 173.832 174.900 -0.205 0.000 1.177 197 G CA 0.405 45.386 45.100 -0.199 0.000 0.978 197 G HN 0.605 nan 8.290 nan 0.000 0.554 198 P HA 0.120 nan 4.420 nan 0.000 0.240 198 P C 0.105 177.275 177.300 -0.215 0.000 1.190 198 P CA 0.687 63.619 63.100 -0.280 0.000 0.781 198 P CB 0.017 31.532 31.700 -0.309 0.000 0.931 199 H N 1.113 120.222 119.070 0.065 0.000 2.646 199 H HA 0.297 4.853 4.556 -0.000 0.000 0.325 199 H C 0.922 176.279 175.328 0.049 0.000 1.075 199 H CA 0.371 56.464 56.048 0.075 0.000 1.421 199 H CB 0.800 30.629 29.762 0.112 0.000 1.461 199 H HN 0.086 nan 8.280 nan 0.000 0.525 200 T N -1.021 113.630 114.554 0.161 0.000 2.930 200 T HA 0.331 4.681 4.350 -0.000 0.000 0.290 200 T C 1.650 176.406 174.700 0.093 0.000 1.052 200 T CA -0.963 61.197 62.100 0.100 0.000 1.017 200 T CB 1.036 69.945 68.868 0.069 0.000 1.137 200 T HN 0.562 nan 8.240 nan 0.000 0.511 201 I N -1.127 119.491 120.570 0.079 0.000 2.454 201 I HA -0.030 4.140 4.170 -0.000 0.000 0.254 201 I C 1.880 178.013 176.117 0.027 0.000 1.156 201 I CA 1.235 62.583 61.300 0.081 0.000 1.433 201 I CB -0.579 37.474 38.000 0.089 0.000 1.082 201 I HN 0.596 nan 8.210 nan 0.000 0.432 202 E N 1.852 122.062 120.200 0.018 0.000 2.171 202 E HA -0.256 4.094 4.350 -0.000 0.000 0.197 202 E C 1.981 178.585 176.600 0.006 0.000 0.997 202 E CA 1.922 58.320 56.400 -0.002 0.000 0.810 202 E CB -0.263 29.441 29.700 0.007 0.000 0.738 202 E HN 0.870 nan 8.360 nan 0.000 0.467 203 E N 0.259 120.479 120.200 0.033 0.000 2.474 203 E HA 0.043 4.393 4.350 -0.000 0.000 0.195 203 E C 0.100 176.719 176.600 0.031 0.000 1.039 203 E CA 0.072 56.494 56.400 0.036 0.000 0.881 203 E CB 0.254 29.993 29.700 0.066 0.000 0.970 203 E HN 0.103 nan 8.360 nan 0.000 0.486 204 S N 1.604 117.329 115.700 0.041 0.000 2.617 204 S HA 0.518 4.988 4.470 -0.000 0.000 0.269 204 S C 0.153 174.781 174.600 0.047 0.000 1.292 204 S CA -0.989 57.246 58.200 0.058 0.000 1.010 204 S CB 1.251 64.526 63.200 0.126 0.000 0.944 204 S HN 0.412 nan 8.310 nan 0.000 0.536 205 L N -0.160 121.099 121.223 0.060 0.000 2.354 205 L HA 0.659 4.999 4.340 -0.000 0.000 0.264 205 L C -0.558 176.381 176.870 0.116 0.000 1.008 205 L CA -1.049 53.822 54.840 0.051 0.000 0.819 205 L CB 1.673 43.742 42.059 0.016 0.000 1.339 205 L HN 0.557 nan 8.230 nan 0.000 0.420 206 N N 1.900 120.680 118.700 0.133 0.000 2.466 206 N HA 0.088 4.828 4.740 -0.000 0.000 0.263 206 N C 1.222 176.808 175.510 0.127 0.000 1.178 206 N CA 0.144 53.334 53.050 0.234 0.000 0.983 206 N CB 1.254 39.889 38.487 0.247 0.000 1.331 206 N HN 0.753 nan 8.380 nan 0.000 0.500 207 V N 2.036 121.958 119.914 0.013 0.000 2.317 207 V HA -0.279 3.841 4.120 -0.000 0.000 0.251 207 V C 1.662 177.672 176.094 -0.141 0.000 1.065 207 V CA 1.481 63.697 62.300 -0.139 0.000 1.049 207 V CB -1.272 30.361 31.823 -0.315 0.000 0.651 207 V HN 0.395 nan 8.190 nan 0.000 0.450 208 F N 1.298 121.265 119.950 0.027 0.000 2.250 208 F HA -0.002 4.525 4.527 -0.000 0.000 0.301 208 F C 2.003 177.815 175.800 0.020 0.000 1.077 208 F CA 1.724 59.737 58.000 0.021 0.000 1.348 208 F CB -0.316 38.699 39.000 0.026 0.000 1.040 208 F HN 0.287 nan 8.300 nan 0.000 0.509 209 E N 0.025 120.338 120.200 0.188 0.000 3.659 209 E HA 0.566 4.915 4.350 -0.000 0.000 0.217 209 E C -0.754 175.881 176.600 0.059 0.000 1.141 209 E CA -0.280 56.187 56.400 0.110 0.000 1.340 209 E CB 0.598 30.362 29.700 0.107 0.000 1.295 209 E HN 0.135 nan 8.360 nan 0.000 0.434 210 A N 0.781 123.621 122.820 0.033 0.000 2.491 210 A HA 0.683 5.003 4.320 -0.000 0.000 0.293 210 A C -0.399 177.181 177.584 -0.006 0.000 1.047 210 A CA -0.637 51.405 52.037 0.008 0.000 0.735 210 A CB 1.046 20.045 19.000 -0.002 0.000 1.281 210 A HN 0.324 nan 8.150 nan 0.000 0.398 211 A N 3.524 126.341 122.820 -0.005 0.000 2.520 211 A HA 0.521 4.841 4.320 -0.000 0.000 0.235 211 A C -1.330 176.242 177.584 -0.020 0.000 1.065 211 A CA -0.477 51.554 52.037 -0.010 0.000 0.764 211 A CB -0.361 18.634 19.000 -0.007 0.000 1.002 211 A HN 0.564 nan 8.150 nan 0.000 0.502 212 P HA -0.209 nan 4.420 nan 0.000 0.216 212 P C 1.416 178.698 177.300 -0.031 0.000 1.150 212 P CA 1.677 64.758 63.100 -0.032 0.000 0.843 212 P CB 0.190 31.873 31.700 -0.028 0.000 0.787 213 E N 0.167 120.353 120.200 -0.024 0.000 2.023 213 E HA -0.281 4.069 4.350 -0.000 0.000 0.196 213 E C 2.098 178.683 176.600 -0.024 0.000 1.003 213 E CA 1.365 57.751 56.400 -0.023 0.000 0.809 213 E CB -0.390 29.299 29.700 -0.017 0.000 0.755 213 E HN 0.192 nan 8.360 nan 0.000 0.449 214 E N 0.404 120.591 120.200 -0.021 0.000 2.065 214 E HA -0.239 4.111 4.350 -0.000 0.000 0.201 214 E C 2.260 178.843 176.600 -0.028 0.000 1.016 214 E CA 1.875 58.263 56.400 -0.021 0.000 0.818 214 E CB -0.238 29.453 29.700 -0.016 0.000 0.749 214 E HN 0.395 nan 8.360 nan 0.000 0.453 215 I N 0.793 121.342 120.570 -0.035 0.000 2.151 215 I HA -0.308 3.861 4.170 -0.000 0.000 0.243 215 I C 2.700 178.788 176.117 -0.049 0.000 1.080 215 I CA 1.596 62.868 61.300 -0.047 0.000 1.339 215 I CB -0.489 37.475 38.000 -0.060 0.000 1.039 215 I HN 0.346 nan 8.210 nan 0.000 0.409 216 E N 1.664 121.836 120.200 -0.047 0.000 2.007 216 E HA -0.282 4.068 4.350 -0.000 0.000 0.203 216 E C 1.323 177.898 176.600 -0.042 0.000 1.020 216 E CA 1.791 58.162 56.400 -0.048 0.000 0.845 216 E CB -0.275 29.399 29.700 -0.043 0.000 0.779 216 E HN 0.523 nan 8.360 nan 0.000 0.466 217 N N 0.499 119.180 118.700 -0.032 0.000 2.530 217 N HA -0.118 4.622 4.740 -0.000 0.000 0.216 217 N C 0.817 176.313 175.510 -0.024 0.000 1.315 217 N CA 0.414 53.449 53.050 -0.026 0.000 0.858 217 N CB 0.295 38.771 38.487 -0.019 0.000 1.138 217 N HN 0.014 nan 8.380 nan 0.000 0.473 218 R N -0.128 120.353 120.500 -0.031 0.000 2.531 218 R HA 0.449 4.789 4.340 -0.000 0.000 0.316 218 R C 0.039 176.315 176.300 -0.040 0.000 0.955 218 R CA -0.226 55.856 56.100 -0.030 0.000 1.120 218 R CB 0.245 30.527 30.300 -0.030 0.000 1.361 218 R HN 0.185 nan 8.270 nan 0.000 0.534 219 I N 1.175 121.718 120.570 -0.046 0.000 2.662 219 I HA 0.221 4.391 4.170 -0.000 0.000 0.291 219 I C 0.127 176.217 176.117 -0.045 0.000 1.046 219 I CA -0.548 60.717 61.300 -0.059 0.000 1.361 219 I CB 1.172 39.132 38.000 -0.066 0.000 1.429 219 I HN -0.074 nan 8.210 nan 0.000 0.558 220 I N 6.605 127.144 120.570 -0.053 0.000 2.312 220 I HA 0.269 4.439 4.170 -0.000 0.000 0.290 220 I C -2.108 173.990 176.117 -0.031 0.000 1.008 220 I CA -1.976 59.309 61.300 -0.027 0.000 1.226 220 I CB 0.886 38.880 38.000 -0.010 0.000 1.371 220 I HN 0.277 nan 8.210 nan 0.000 0.468 221 P HA 0.076 nan 4.420 nan 0.000 0.269 221 P C 0.930 178.189 177.300 -0.068 0.000 1.215 221 P CA -0.252 62.828 63.100 -0.033 0.000 0.780 221 P CB 1.215 32.904 31.700 -0.018 0.000 0.898 222 L N 1.065 122.206 121.223 -0.137 0.000 2.151 222 L HA -0.261 4.079 4.340 -0.000 0.000 0.215 222 L C 2.210 178.949 176.870 -0.218 0.000 1.084 222 L CA 1.853 56.526 54.840 -0.278 0.000 0.764 222 L CB -0.904 40.828 42.059 -0.545 0.000 0.891 222 L HN 0.373 nan 8.230 nan 0.000 0.435 223 E N -0.379 119.763 120.200 -0.097 0.000 2.268 223 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 223 E C 1.800 178.467 176.600 0.113 0.000 0.995 223 E CA 0.827 57.276 56.400 0.082 0.000 0.836 223 E CB 0.053 29.828 29.700 0.125 0.000 0.763 223 E HN 0.281 nan 8.360 nan 0.000 0.491 224 K N -0.735 119.684 120.400 0.033 0.000 2.360 224 K HA 0.191 4.511 4.320 -0.000 0.000 0.196 224 K C 0.195 176.818 176.600 0.040 0.000 1.049 224 K CA -0.001 56.312 56.287 0.042 0.000 1.049 224 K CB 0.324 32.851 32.500 0.044 0.000 0.881 224 K HN 0.101 nan 8.250 nan 0.000 0.542 225 C N 1.319 120.620 119.300 0.001 0.000 2.656 225 C HA 0.256 4.716 4.460 -0.000 0.000 0.391 225 C C 1.553 176.431 174.990 -0.187 0.000 1.300 225 C CA -0.571 58.462 59.018 0.025 0.000 2.302 225 C CB -0.606 27.157 27.740 0.038 0.000 2.655 225 C HN 0.559 nan 8.230 nan 0.000 0.656 226 L N 0.831 121.811 121.223 -0.406 0.000 3.634 226 L HA -0.206 4.134 4.340 -0.000 0.000 0.423 226 L C 1.468 177.723 176.870 -1.025 0.000 1.253 226 L CA 0.163 54.239 54.840 -1.274 0.000 0.885 226 L CB -1.367 40.125 42.059 -0.945 0.000 1.789 226 L HN 0.830 nan 8.230 nan 0.000 0.904 227 E N 0.642 120.564 120.200 -0.463 0.000 2.147 227 E HA -0.185 4.165 4.350 -0.000 0.000 0.199 227 E C 1.098 177.688 176.600 -0.017 0.000 1.005 227 E CA 2.379 58.734 56.400 -0.075 0.000 0.810 227 E CB 0.030 29.823 29.700 0.156 0.000 0.736 227 E HN 0.668 nan 8.360 nan 0.000 0.460 228 W N -0.827 120.462 121.300 -0.019 0.000 1.711 228 W HA 0.440 5.100 4.660 -0.000 0.000 0.463 228 W C -0.156 176.363 176.519 -0.000 0.000 2.053 228 W CA -1.042 56.296 57.345 -0.012 0.000 2.290 228 W CB -0.165 29.280 29.460 -0.025 0.000 1.607 228 W HN -0.137 nan 8.180 nan 0.000 0.789 229 L N -0.465 120.802 121.223 0.073 0.000 1.152 229 L HA -0.177 4.163 4.340 -0.000 0.000 0.395 229 L C -2.303 174.562 176.870 -0.008 0.000 1.003 229 L CA -0.748 54.066 54.840 -0.044 0.000 1.222 229 L CB -1.059 40.812 42.059 -0.313 0.000 0.742 229 L HN 0.301 nan 8.230 nan 0.000 0.402 230 P HA 0.153 nan 4.420 nan 0.000 0.269 230 P C -1.040 176.282 177.300 0.035 0.000 1.209 230 P CA -0.080 63.072 63.100 0.087 0.000 0.776 230 P CB 0.503 32.310 31.700 0.179 0.000 0.876 231 R N 1.342 121.889 120.500 0.079 0.000 2.480 231 R HA 0.667 5.007 4.340 -0.000 0.000 0.306 231 R C -1.050 175.308 176.300 0.097 0.000 0.958 231 R CA -1.060 55.107 56.100 0.112 0.000 0.861 231 R CB 1.106 31.484 30.300 0.131 0.000 1.171 231 R HN 0.276 nan 8.270 nan 0.000 0.445 232 V N 0.478 120.425 119.914 0.055 0.000 2.628 232 V HA 0.732 4.852 4.120 -0.000 0.000 0.306 232 V C -0.261 175.852 176.094 0.032 0.000 1.045 232 V CA -0.886 61.414 62.300 0.001 0.000 0.905 232 V CB 1.678 33.409 31.823 -0.153 0.000 0.997 232 V HN 0.659 nan 8.190 nan 0.000 0.436 233 V N 5.905 125.817 119.914 -0.004 0.000 2.495 233 V HA 0.861 4.981 4.120 -0.000 0.000 0.298 233 V C -0.108 175.927 176.094 -0.098 0.000 1.031 233 V CA 0.024 62.326 62.300 0.004 0.000 0.871 233 V CB 1.681 33.512 31.823 0.013 0.000 0.988 233 V HN 1.656 nan 8.190 nan 0.000 0.432 234 V N 4.010 123.876 119.914 -0.080 0.000 2.834 234 V HA 0.624 4.744 4.120 -0.000 0.000 0.313 234 V C 0.369 176.402 176.094 -0.103 0.000 1.060 234 V CA -0.760 61.465 62.300 -0.124 0.000 0.989 234 V CB 1.271 33.063 31.823 -0.051 0.000 1.041 234 V HN 0.967 nan 8.190 nan 0.000 0.459 235 H N 2.560 121.635 119.070 0.008 0.000 3.001 235 H HA 0.048 4.604 4.556 -0.000 0.000 0.334 235 H C 1.010 176.345 175.328 0.011 0.000 1.034 235 H CA 0.388 56.445 56.048 0.015 0.000 1.420 235 H CB 0.999 30.769 29.762 0.014 0.000 1.405 235 H HN 0.774 nan 8.280 nan 0.000 0.593 236 Q N 2.721 122.599 119.800 0.130 0.000 2.082 236 Q HA -0.256 4.083 4.340 -0.000 0.000 0.211 236 Q C 1.943 177.980 176.000 0.062 0.000 1.002 236 Q CA 1.796 57.644 55.803 0.076 0.000 0.868 236 Q CB -0.370 28.406 28.738 0.063 0.000 0.931 236 Q HN 0.781 nan 8.270 nan 0.000 0.414 237 E N -0.459 119.782 120.200 0.067 0.000 2.208 237 E HA -0.167 4.183 4.350 -0.000 0.000 0.202 237 E C 1.170 177.788 176.600 0.030 0.000 1.014 237 E CA 1.300 57.722 56.400 0.037 0.000 0.819 237 E CB 0.033 29.745 29.700 0.021 0.000 0.735 237 E HN 0.138 nan 8.360 nan 0.000 0.469 238 S N -0.410 115.318 115.700 0.047 0.000 2.631 238 S HA 0.007 4.477 4.470 -0.000 0.000 0.217 238 S C 1.355 175.961 174.600 0.011 0.000 0.958 238 S CA 0.368 58.583 58.200 0.026 0.000 0.920 238 S CB 0.203 63.426 63.200 0.037 0.000 0.776 238 S HN 0.301 nan 8.310 nan 0.000 0.517 239 T N 2.353 116.915 114.554 0.014 0.000 2.652 239 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 239 T C 1.850 176.546 174.700 -0.006 0.000 1.039 239 T CA 1.457 63.559 62.100 0.004 0.000 1.153 239 T CB -0.154 68.719 68.868 0.009 0.000 0.863 239 T HN 0.450 nan 8.240 nan 0.000 0.428 240 K N 1.196 121.593 120.400 -0.006 0.000 1.991 240 K HA -0.126 4.194 4.320 -0.000 0.000 0.212 240 K C 2.496 179.085 176.600 -0.018 0.000 1.049 240 K CA 1.757 58.038 56.287 -0.011 0.000 0.932 240 K CB -0.319 32.176 32.500 -0.009 0.000 0.717 240 K HN 0.491 nan 8.250 nan 0.000 0.441 241 M N -0.399 119.190 119.600 -0.018 0.000 2.267 241 M HA -0.111 4.369 4.480 -0.000 0.000 0.263 241 M C 1.703 177.985 176.300 -0.029 0.000 1.063 241 M CA 1.628 56.913 55.300 -0.025 0.000 1.090 241 M CB -0.376 32.207 32.600 -0.029 0.000 1.392 241 M HN 0.113 nan 8.290 nan 0.000 0.422 242 I N 0.349 120.902 120.570 -0.027 0.000 2.333 242 I HA -0.178 3.992 4.170 -0.000 0.000 0.246 242 I C 2.055 178.146 176.117 -0.043 0.000 1.106 242 I CA 0.552 61.831 61.300 -0.035 0.000 1.411 242 I CB -0.286 37.694 38.000 -0.034 0.000 1.082 242 I HN 0.283 nan 8.210 nan 0.000 0.420 243 L N 0.588 121.790 121.223 -0.036 0.000 2.261 243 L HA -0.136 4.204 4.340 -0.000 0.000 0.216 243 L C 1.502 178.345 176.870 -0.045 0.000 1.114 243 L CA 1.481 56.297 54.840 -0.040 0.000 0.777 243 L CB -1.305 40.738 42.059 -0.027 0.000 0.910 243 L HN 0.302 nan 8.230 nan 0.000 0.440 244 N N -1.145 117.532 118.700 -0.039 0.000 2.577 244 N HA 0.198 4.938 4.740 -0.000 0.000 0.296 244 N C 0.903 176.387 175.510 -0.043 0.000 1.357 244 N CA 0.403 53.431 53.050 -0.038 0.000 0.896 244 N CB -0.719 37.751 38.487 -0.029 0.000 1.102 244 N HN 0.084 nan 8.380 nan 0.000 0.506 245 G N -0.250 108.529 108.800 -0.036 0.000 2.913 245 G HA2 0.135 4.095 3.960 -0.000 0.000 0.145 245 G HA3 0.135 4.095 3.960 -0.000 0.000 0.145 245 G C -0.336 174.544 174.900 -0.033 0.000 1.801 245 G CA 0.823 45.902 45.100 -0.035 0.000 1.033 245 G HN 0.708 nan 8.290 nan 0.000 0.495 246 S N -1.583 114.102 115.700 -0.025 0.000 3.024 246 S HA -0.118 4.352 4.470 -0.000 0.000 0.819 246 S C 0.031 174.626 174.600 -0.007 0.000 0.863 246 S CA 0.327 58.513 58.200 -0.023 0.000 1.423 246 S CB -0.734 62.444 63.200 -0.037 0.000 1.032 246 S HN 0.679 nan 8.310 nan 0.000 0.510 247 Q N 3.146 122.965 119.800 0.031 0.000 2.396 247 Q HA 0.527 4.867 4.340 -0.000 0.000 0.221 247 Q C 0.774 176.846 176.000 0.120 0.000 1.025 247 Q CA -0.153 55.692 55.803 0.071 0.000 0.946 247 Q CB 0.486 29.295 28.738 0.118 0.000 1.224 247 Q HN 0.778 nan 8.270 nan 0.000 0.539 248 I N 1.609 122.245 120.570 0.111 0.000 2.315 248 I HA 0.206 4.375 4.170 -0.000 0.000 0.291 248 I C 0.514 176.756 176.117 0.208 0.000 1.006 248 I CA -0.196 61.169 61.300 0.108 0.000 1.265 248 I CB 0.537 38.535 38.000 -0.004 0.000 1.387 248 I HN 0.312 nan 8.210 nan 0.000 0.475 249 H N 4.725 123.784 119.070 -0.019 0.000 2.615 249 H HA 0.298 4.854 4.556 -0.000 0.000 0.346 249 H C 0.861 176.185 175.328 -0.007 0.000 1.200 249 H CA -1.035 55.012 56.048 -0.002 0.000 1.264 249 H CB 2.583 32.352 29.762 0.012 0.000 1.699 249 H HN 0.558 nan 8.280 nan 0.000 0.567 250 L N 0.679 121.976 121.223 0.124 0.000 1.978 250 L HA -0.245 4.095 4.340 -0.000 0.000 0.218 250 L C 1.706 178.631 176.870 0.092 0.000 1.075 250 L CA 1.819 56.706 54.840 0.078 0.000 0.767 250 L CB -0.326 41.788 42.059 0.092 0.000 0.890 250 L HN 0.729 nan 8.230 nan 0.000 0.434 251 E N -0.828 119.447 120.200 0.124 0.000 2.409 251 E HA -0.222 4.127 4.350 -0.000 0.000 0.198 251 E C 2.006 178.698 176.600 0.152 0.000 1.024 251 E CA 0.898 57.374 56.400 0.127 0.000 0.861 251 E CB -0.037 29.720 29.700 0.096 0.000 0.788 251 E HN 0.606 nan 8.360 nan 0.000 0.521 252 M N 0.244 119.918 119.600 0.122 0.000 2.447 252 M HA 0.049 4.529 4.480 -0.000 0.000 0.264 252 M C 0.619 176.968 176.300 0.082 0.000 1.095 252 M CA 0.406 55.786 55.300 0.133 0.000 1.125 252 M CB 0.295 32.935 32.600 0.066 0.000 1.389 252 M HN 0.006 nan 8.290 nan 0.000 0.459 253 L N 0.216 121.413 121.223 -0.043 0.000 2.453 253 L HA 0.096 4.436 4.340 -0.000 0.000 0.261 253 L C 1.161 177.858 176.870 -0.288 0.000 1.179 253 L CA 0.269 54.964 54.840 -0.242 0.000 0.813 253 L CB 0.614 42.394 42.059 -0.466 0.000 1.110 253 L HN 0.081 nan 8.230 nan 0.000 0.466 254 K N 0.217 120.402 120.400 -0.358 0.000 2.548 254 K HA 0.273 4.593 4.320 -0.000 0.000 0.209 254 K C -0.267 176.383 176.600 0.085 0.000 1.420 254 K CA 0.041 56.167 56.287 -0.267 0.000 0.985 254 K CB 0.894 33.034 32.500 -0.600 0.000 1.249 254 K HN 0.608 nan 8.250 nan 0.000 0.557 255 E N -0.011 120.219 120.200 0.051 0.000 2.291 255 E HA 0.214 4.564 4.350 -0.000 0.000 0.276 255 E C -1.202 175.580 176.600 0.304 0.000 0.896 255 E CA -0.773 55.816 56.400 0.315 0.000 0.774 255 E CB 1.254 31.049 29.700 0.159 0.000 1.227 255 E HN 0.102 nan 8.360 nan 0.000 0.413 256 W N 1.331 122.679 121.300 0.080 0.000 1.896 256 W HA 0.258 4.918 4.660 -0.000 0.000 0.557 256 W C 0.527 177.136 176.519 0.150 0.000 2.048 256 W CA 0.083 57.530 57.345 0.169 0.000 2.331 256 W CB 0.473 29.998 29.460 0.109 0.000 2.223 256 W HN 0.612 nan 8.180 nan 0.000 0.777 257 D N -2.335 118.364 120.400 0.498 0.000 2.649 257 D HA 0.162 4.802 4.640 -0.000 0.000 0.507 257 D C -0.395 176.083 176.300 0.297 0.000 1.091 257 D CA 0.837 55.021 54.000 0.306 0.000 1.076 257 D CB -0.129 40.813 40.800 0.236 0.000 1.647 257 D HN 0.599 nan 8.370 nan 0.000 0.356 258 G N 1.224 110.219 108.800 0.324 0.000 3.396 258 G HA2 0.179 4.139 3.960 -0.000 0.000 0.682 258 G HA3 0.179 4.139 3.960 -0.000 0.000 0.682 258 G C -0.359 174.690 174.900 0.248 0.000 0.924 258 G CA -0.047 45.130 45.100 0.128 0.000 0.770 258 G HN 0.599 nan 8.290 nan 0.000 0.484 259 F N -0.136 119.892 119.950 0.130 0.000 2.678 259 F HA 0.850 5.377 4.527 -0.000 0.000 0.308 259 F C -0.376 175.480 175.800 0.094 0.000 1.118 259 F CA -1.740 56.319 58.000 0.099 0.000 0.959 259 F CB 0.970 40.018 39.000 0.081 0.000 1.305 259 F HN 0.431 nan 8.300 nan 0.000 0.443 260 K N 1.268 121.832 120.400 0.272 0.000 2.399 260 K HA 0.389 4.709 4.320 -0.000 0.000 0.247 260 K C 0.776 177.515 176.600 0.232 0.000 1.036 260 K CA -0.655 55.738 56.287 0.177 0.000 0.977 260 K CB 0.835 33.412 32.500 0.129 0.000 1.272 260 K HN 0.686 nan 8.250 nan 0.000 0.501 261 K N 0.374 120.864 120.400 0.150 0.000 1.992 261 K HA -0.110 4.209 4.320 -0.000 0.000 0.225 261 K C 1.861 178.535 176.600 0.123 0.000 1.020 261 K CA 1.810 58.178 56.287 0.134 0.000 1.042 261 K CB -1.036 31.511 32.500 0.079 0.000 0.772 261 K HN 0.840 nan 8.250 nan 0.000 0.444 262 G N 1.710 110.561 108.800 0.086 0.000 2.537 262 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.220 262 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.220 262 G C 0.655 175.603 174.900 0.079 0.000 1.111 262 G CA 0.436 45.578 45.100 0.070 0.000 0.748 262 G HN 0.544 nan 8.290 nan 0.000 0.564 263 E N -0.389 119.875 120.200 0.107 0.000 2.492 263 E HA 0.167 4.517 4.350 -0.000 0.000 0.266 263 E C -0.499 176.140 176.600 0.065 0.000 1.047 263 E CA -0.261 56.206 56.400 0.111 0.000 0.968 263 E CB 0.544 30.340 29.700 0.161 0.000 0.960 263 E HN -0.049 nan 8.360 nan 0.000 0.452 264 V N 4.886 124.843 119.914 0.070 0.000 2.435 264 V HA 0.360 4.480 4.120 -0.000 0.000 0.290 264 V C -0.213 175.851 176.094 -0.050 0.000 1.030 264 V CA -0.466 61.851 62.300 0.028 0.000 0.881 264 V CB 1.242 33.145 31.823 0.132 0.000 0.983 264 V HN 0.558 nan 8.190 nan 0.000 0.445 265 V N 3.098 122.925 119.914 -0.144 0.000 2.864 265 V HA 0.693 4.813 4.120 -0.000 0.000 0.314 265 V C -0.338 175.647 176.094 -0.183 0.000 1.073 265 V CA -1.251 60.933 62.300 -0.193 0.000 0.956 265 V CB 2.011 33.616 31.823 -0.363 0.000 1.023 265 V HN 0.793 nan 8.190 nan 0.000 0.435 266 R N 1.699 122.109 120.500 -0.149 0.000 2.308 266 R HA 0.638 4.978 4.340 -0.000 0.000 0.305 266 R C -1.070 175.145 176.300 -0.141 0.000 1.053 266 R CA -0.543 55.454 56.100 -0.170 0.000 0.957 266 R CB 1.689 31.938 30.300 -0.085 0.000 1.022 266 R HN 0.670 nan 8.270 nan 0.000 0.461 267 V N 5.447 125.215 119.914 -0.243 0.000 2.294 267 V HA 0.287 4.407 4.120 -0.000 0.000 0.272 267 V C -0.415 175.531 176.094 -0.247 0.000 1.027 267 V CA -0.366 61.831 62.300 -0.171 0.000 0.823 267 V CB -0.016 31.721 31.823 -0.143 0.000 1.030 267 V HN 0.532 nan 8.190 nan 0.000 0.457 268 F N 3.625 123.529 119.950 -0.077 0.000 2.450 268 F HA 0.596 5.123 4.527 -0.000 0.000 0.328 268 F C 0.685 176.450 175.800 -0.057 0.000 1.068 268 F CA -0.591 57.371 58.000 -0.063 0.000 1.007 268 F CB 1.452 40.413 39.000 -0.064 0.000 1.251 268 F HN 0.592 nan 8.300 nan 0.000 0.492 269 N N -0.604 118.202 118.700 0.176 0.000 2.592 269 N HA 0.225 4.965 4.740 -0.000 0.000 0.292 269 N C 0.038 175.597 175.510 0.082 0.000 1.260 269 N CA -0.713 52.388 53.050 0.085 0.000 0.910 269 N CB 0.294 38.813 38.487 0.053 0.000 1.257 269 N HN 0.618 nan 8.380 nan 0.000 0.569 270 E N -0.359 119.870 120.200 0.049 0.000 2.204 270 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 270 E C 0.461 177.080 176.600 0.033 0.000 0.989 270 E CA 1.014 57.434 56.400 0.035 0.000 0.824 270 E CB -0.097 29.627 29.700 0.041 0.000 0.756 270 E HN 0.661 nan 8.360 nan 0.000 0.477 271 E N -0.313 119.913 120.200 0.042 0.000 2.482 271 E HA -0.006 4.344 4.350 -0.000 0.000 0.196 271 E C 1.025 177.651 176.600 0.043 0.000 1.047 271 E CA 0.327 56.748 56.400 0.035 0.000 0.869 271 E CB 0.289 30.008 29.700 0.032 0.000 0.836 271 E HN 0.389 nan 8.360 nan 0.000 0.520 272 G N 2.349 111.193 108.800 0.074 0.000 2.157 272 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.239 272 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.239 272 G C 0.272 175.322 174.900 0.249 0.000 0.982 272 G CA 0.149 45.310 45.100 0.102 0.000 0.650 272 G HN 0.280 nan 8.290 nan 0.000 0.527 273 R N 0.048 120.661 120.500 0.187 0.000 2.410 273 R HA 0.611 4.951 4.340 -0.000 0.000 0.288 273 R C 0.047 176.355 176.300 0.014 0.000 1.051 273 R CA -0.811 55.351 56.100 0.104 0.000 1.021 273 R CB 0.482 30.798 30.300 0.027 0.000 1.032 273 R HN 0.299 nan 8.270 nan 0.000 0.481 274 L N 5.482 126.568 121.223 -0.228 0.000 2.325 274 L HA 0.132 4.472 4.340 -0.000 0.000 0.284 274 L C -0.031 176.669 176.870 -0.285 0.000 1.089 274 L CA 0.097 54.555 54.840 -0.636 0.000 0.836 274 L CB 0.978 42.580 42.059 -0.762 0.000 1.184 274 L HN 0.825 nan 8.230 nan 0.000 0.444 275 L N 5.174 126.277 121.223 -0.200 0.000 2.202 275 L HA 0.525 4.865 4.340 -0.000 0.000 0.205 275 L C 0.860 177.778 176.870 0.080 0.000 1.083 275 L CA 1.252 56.072 54.840 -0.033 0.000 0.790 275 L CB -0.738 41.288 42.059 -0.056 0.000 0.942 275 L HN 0.818 nan 8.230 nan 0.000 0.452 276 A N -1.851 120.987 122.820 0.030 0.000 2.438 276 A HA 0.627 4.947 4.320 -0.000 0.000 0.301 276 A C -1.884 175.682 177.584 -0.030 0.000 1.101 276 A CA -0.547 51.484 52.037 -0.010 0.000 0.621 276 A CB 0.568 19.483 19.000 -0.143 0.000 1.350 276 A HN -0.113 nan 8.150 nan 0.000 0.496 277 L N -0.030 121.130 121.223 -0.105 0.000 2.381 277 L HA 0.767 5.107 4.340 -0.000 0.000 0.274 277 L C 0.109 176.918 176.870 -0.102 0.000 0.988 277 L CA -0.497 54.284 54.840 -0.099 0.000 0.824 277 L CB 1.733 43.748 42.059 -0.074 0.000 1.263 277 L HN 1.116 nan 8.230 nan 0.000 0.410 278 A N 2.734 125.490 122.820 -0.108 0.000 2.527 278 A HA 0.656 4.975 4.320 -0.000 0.000 0.293 278 A C -1.261 176.269 177.584 -0.090 0.000 1.117 278 A CA -0.571 51.408 52.037 -0.095 0.000 0.723 278 A CB 2.131 21.062 19.000 -0.115 0.000 1.313 278 A HN 0.694 nan 8.150 nan 0.000 0.411 279 E N 0.853 121.017 120.200 -0.060 0.000 2.191 279 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 279 E C -0.105 176.465 176.600 -0.051 0.000 0.972 279 E CA -0.696 55.681 56.400 -0.037 0.000 0.804 279 E CB 1.456 31.155 29.700 -0.001 0.000 1.110 279 E HN 0.891 nan 8.360 nan 0.000 0.394 280 A N 3.894 126.692 122.820 -0.037 0.000 2.454 280 A HA 0.074 4.393 4.320 -0.000 0.000 0.260 280 A C 0.537 178.171 177.584 0.083 0.000 1.106 280 A CA -0.159 51.897 52.037 0.032 0.000 0.780 280 A CB 0.549 19.673 19.000 0.207 0.000 1.044 280 A HN 0.834 nan 8.150 nan 0.000 0.498 281 E N 1.236 121.483 120.200 0.077 0.000 2.478 281 E HA 0.084 4.434 4.350 -0.000 0.000 0.194 281 E C 0.601 177.256 176.600 0.092 0.000 1.045 281 E CA 0.768 57.204 56.400 0.060 0.000 0.868 281 E CB 0.096 29.809 29.700 0.023 0.000 0.885 281 E HN 0.723 nan 8.360 nan 0.000 0.505 282 R N -0.966 119.630 120.500 0.159 0.000 2.844 282 R HA 0.375 4.715 4.340 -0.000 0.000 0.264 282 R C -0.931 175.491 176.300 0.203 0.000 1.077 282 R CA -0.966 55.235 56.100 0.168 0.000 0.953 282 R CB 0.567 30.998 30.300 0.218 0.000 1.272 282 R HN -0.099 nan 8.270 nan 0.000 0.447 283 N N 0.457 119.249 118.700 0.153 0.000 2.498 283 N HA 0.030 4.770 4.740 -0.000 0.000 0.287 283 N C 0.578 176.062 175.510 -0.043 0.000 1.097 283 N CA -0.004 53.090 53.050 0.073 0.000 0.973 283 N CB 1.833 40.358 38.487 0.063 0.000 1.153 283 N HN 0.507 nan 8.380 nan 0.000 0.472 284 S N 1.484 116.959 115.700 -0.375 0.000 2.420 284 S HA -0.186 4.284 4.470 -0.000 0.000 0.237 284 S C 1.837 176.354 174.600 -0.139 0.000 1.023 284 S CA 2.067 59.899 58.200 -0.613 0.000 0.991 284 S CB -0.086 62.591 63.200 -0.873 0.000 0.792 284 S HN 0.699 nan 8.310 nan 0.000 0.488 285 S N 0.300 115.962 115.700 -0.064 0.000 2.357 285 S HA -0.041 4.428 4.470 -0.000 0.000 0.221 285 S C 1.526 176.171 174.600 0.074 0.000 1.031 285 S CA 0.831 59.029 58.200 -0.003 0.000 0.982 285 S CB -1.030 62.181 63.200 0.019 0.000 0.853 285 S HN 0.542 nan 8.310 nan 0.000 0.458 286 F N 1.953 121.893 119.950 -0.017 0.000 2.773 286 F HA 0.294 4.821 4.527 -0.000 0.000 0.299 286 F C 1.489 177.319 175.800 0.049 0.000 1.204 286 F CA -0.253 57.753 58.000 0.009 0.000 1.454 286 F CB -0.255 38.749 39.000 0.007 0.000 1.117 286 F HN 0.163 nan 8.300 nan 0.000 0.590 287 L N 0.270 121.516 121.223 0.040 0.000 2.610 287 L HA -0.043 4.297 4.340 -0.000 0.000 0.232 287 L C 1.621 178.519 176.870 0.047 0.000 1.149 287 L CA 1.215 56.131 54.840 0.126 0.000 0.872 287 L CB -0.749 41.607 42.059 0.494 0.000 0.992 287 L HN 0.212 nan 8.230 nan 0.000 0.447 288 E N -1.779 118.359 120.200 -0.104 0.000 2.447 288 E HA -0.001 4.349 4.350 -0.000 0.000 0.204 288 E C 1.746 178.247 176.600 -0.164 0.000 0.977 288 E CA 0.430 56.758 56.400 -0.120 0.000 0.950 288 E CB 0.411 30.028 29.700 -0.139 0.000 0.975 288 E HN 0.183 nan 8.360 nan 0.000 0.496 289 T N 1.374 115.732 114.554 -0.327 0.000 2.706 289 T HA -0.042 4.308 4.350 -0.000 0.000 0.255 289 T C 1.766 176.281 174.700 -0.308 0.000 1.048 289 T CA 1.286 63.181 62.100 -0.342 0.000 1.153 289 T CB -0.333 68.215 68.868 -0.533 0.000 0.865 289 T HN 0.368 nan 8.240 nan 0.000 0.414 290 L N 0.662 121.558 121.223 -0.545 0.000 2.456 290 L HA 0.175 4.515 4.340 -0.000 0.000 0.224 290 L C 2.416 179.252 176.870 -0.056 0.000 1.148 290 L CA 1.271 55.950 54.840 -0.268 0.000 0.825 290 L CB -0.453 41.432 42.059 -0.290 0.000 0.937 290 L HN 0.057 nan 8.230 nan 0.000 0.450 291 R N 1.584 122.042 120.500 -0.069 0.000 2.075 291 R HA -0.035 4.305 4.340 -0.000 0.000 0.226 291 R C 1.742 178.061 176.300 0.033 0.000 1.114 291 R CA 1.494 57.611 56.100 0.028 0.000 0.972 291 R CB -0.283 30.049 30.300 0.052 0.000 0.869 291 R HN 0.346 nan 8.270 nan 0.000 0.437 292 K N 0.081 120.484 120.400 0.005 0.000 2.504 292 K HA 0.018 4.338 4.320 -0.000 0.000 0.199 292 K C -0.263 176.367 176.600 0.050 0.000 1.028 292 K CA 0.003 56.297 56.287 0.012 0.000 1.164 292 K CB -0.014 32.479 32.500 -0.011 0.000 0.877 292 K HN 0.248 nan 8.250 nan 0.000 0.508 293 H N 0.556 119.604 119.070 -0.037 0.000 2.821 293 H HA 0.158 4.714 4.556 -0.000 0.000 0.373 293 H C -0.684 174.641 175.328 -0.005 0.000 1.165 293 H CA -0.540 55.496 56.048 -0.020 0.000 1.154 293 H CB 1.662 31.407 29.762 -0.029 0.000 1.765 293 H HN -0.079 nan 8.280 nan 0.000 0.549 294 E N 2.799 122.970 120.200 -0.048 0.000 2.676 294 E HA 0.029 4.378 4.350 -0.000 0.000 0.318 294 E C -0.030 176.768 176.600 0.330 0.000 1.514 294 E CA -0.181 56.276 56.400 0.095 0.000 1.667 294 E CB -0.497 29.165 29.700 -0.064 0.000 1.336 294 E HN 0.210 nan 8.360 nan 0.000 0.492 295 R N 1.490 122.201 120.500 0.352 0.000 2.393 295 R HA 0.140 4.480 4.340 -0.000 0.000 0.315 295 R C -0.537 175.829 176.300 0.110 0.000 0.952 295 R CA -0.324 55.882 56.100 0.176 0.000 0.842 295 R CB 0.784 31.086 30.300 0.004 0.000 1.163 295 R HN -0.155 nan 8.270 nan 0.000 0.450 296 Q N 4.630 124.495 119.800 0.108 0.000 2.626 296 Q HA 0.341 4.681 4.340 -0.000 0.000 0.239 296 Q C -0.771 175.304 176.000 0.125 0.000 1.101 296 Q CA -0.400 55.481 55.803 0.130 0.000 0.918 296 Q CB 0.551 29.378 28.738 0.150 0.000 1.151 296 Q HN 0.480 nan 8.270 nan 0.000 0.531 297 R N 0.548 121.060 120.500 0.020 0.000 2.719 297 R HA 0.458 4.798 4.340 -0.000 0.000 0.233 297 R C 0.021 176.060 176.300 -0.435 0.000 1.257 297 R CA -0.795 55.217 56.100 -0.146 0.000 1.109 297 R CB 0.777 31.042 30.300 -0.059 0.000 1.447 297 R HN 0.324 nan 8.270 nan 0.000 0.537 298 R N 0.860 121.032 120.500 -0.548 0.000 2.202 298 R HA 0.195 4.534 4.340 -0.000 0.000 0.334 298 R C 0.276 176.481 176.300 -0.158 0.000 1.036 298 R CA -0.081 55.708 56.100 -0.520 0.000 0.878 298 R CB 0.624 30.685 30.300 -0.398 0.000 1.067 298 R HN 0.290 nan 8.270 nan 0.000 0.457 299 V N 5.611 125.480 119.914 -0.076 0.000 2.878 299 V HA 0.098 4.218 4.120 -0.000 0.000 0.250 299 V C 0.653 176.748 176.094 0.002 0.000 1.075 299 V CA 0.843 63.152 62.300 0.015 0.000 1.096 299 V CB -0.072 31.767 31.823 0.027 0.000 0.724 299 V HN 0.622 nan 8.190 nan 0.000 0.467 300 L N -1.060 120.134 121.223 -0.048 0.000 2.393 300 L HA 0.568 4.908 4.340 -0.000 0.000 0.260 300 L C -0.750 176.091 176.870 -0.050 0.000 1.002 300 L CA -0.264 54.529 54.840 -0.078 0.000 0.818 300 L CB 2.522 44.492 42.059 -0.149 0.000 1.369 300 L HN -0.135 nan 8.230 nan 0.000 0.412 301 T N 2.257 116.781 114.554 -0.050 0.000 2.809 301 T HA 0.483 4.833 4.350 -0.000 0.000 0.284 301 T C -0.161 174.511 174.700 -0.047 0.000 0.992 301 T CA -0.554 61.526 62.100 -0.034 0.000 0.957 301 T CB 1.199 70.055 68.868 -0.021 0.000 0.942 301 T HN 0.279 nan 8.240 nan 0.000 0.439 302 L N 3.341 124.534 121.223 -0.050 0.000 2.601 302 L HA 0.151 4.491 4.340 -0.000 0.000 0.277 302 L C 1.741 178.571 176.870 -0.067 0.000 1.219 302 L CA 0.313 55.110 54.840 -0.071 0.000 0.915 302 L CB 0.411 42.425 42.059 -0.076 0.000 1.160 302 L HN 0.626 nan 8.230 nan 0.000 0.494 303 R N 1.879 122.331 120.500 -0.079 0.000 2.394 303 R HA 0.249 4.589 4.340 -0.000 0.000 0.220 303 R C -0.293 175.951 176.300 -0.094 0.000 0.887 303 R CA 0.081 56.148 56.100 -0.055 0.000 1.034 303 R CB 0.655 30.952 30.300 -0.005 0.000 1.179 303 R HN 0.542 nan 8.270 nan 0.000 0.561 304 K N 0.437 120.725 120.400 -0.186 0.000 2.592 304 K HA 0.216 4.536 4.320 -0.000 0.000 0.265 304 K C -1.729 174.517 176.600 -0.591 0.000 1.006 304 K CA -0.334 55.742 56.287 -0.351 0.000 0.907 304 K CB 2.563 34.858 32.500 -0.341 0.000 1.309 304 K HN -0.167 nan 8.250 nan 0.000 0.452 305 V N 4.015 123.613 119.914 -0.527 0.000 2.472 305 V HA 0.464 4.584 4.120 -0.000 0.000 0.290 305 V C -0.417 175.308 176.094 -0.615 0.000 1.037 305 V CA -0.515 61.496 62.300 -0.480 0.000 0.908 305 V CB 1.034 32.717 31.823 -0.232 0.000 0.985 305 V HN 0.579 nan 8.190 nan 0.000 0.454 306 F N 3.830 123.703 119.950 -0.129 0.000 2.461 306 F HA 0.277 4.804 4.527 -0.000 0.000 0.321 306 F C 0.938 176.646 175.800 -0.154 0.000 1.203 306 F CA -0.798 57.108 58.000 -0.156 0.000 1.238 306 F CB 0.593 39.474 39.000 -0.197 0.000 1.528 306 F HN 0.505 nan 8.300 nan 0.000 0.554 307 Q N 1.010 120.795 119.800 -0.024 0.000 2.431 307 Q HA 0.157 4.497 4.340 -0.000 0.000 0.234 307 Q C 0.072 176.052 176.000 -0.033 0.000 1.203 307 Q CA -0.032 55.753 55.803 -0.030 0.000 0.902 307 Q CB -0.110 28.603 28.738 -0.041 0.000 1.455 307 Q HN 0.305 nan 8.270 nan 0.000 0.515 308 T N 0.000 114.524 114.554 -0.049 0.000 3.816 308 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 308 T CA 0.000 62.069 62.100 -0.051 0.000 1.349 308 T CB 0.000 68.833 68.868 -0.058 0.000 0.612 308 T HN 0.000 nan 8.240 nan 0.000 0.658