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 1i6w_1_B DATA FIRST_RESID 2 DATA SEQUENCE EHNPVVMVHG IGGASFNFAG IKSYLVSQGW SRDKLYAVDF WDKTGTNYNN DATA SEQUENCE GPVLSRFVQK VLDETGAKKV DIVAHSMGGA NTLYYIKNLD GGNKVANVVT DATA SEQUENCE LGGANRLTTG KALPGTDPNQ KILYTSIYSS ADMIVMNYLS RLDGARNVQI DATA SEQUENCE HGVGHIGLLY SSQVNSLIKE GLNGGGQNTN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.498 176.600 -0.170 0.000 1.382 2 E CA 0.000 56.261 56.400 -0.232 0.000 0.976 2 E CB 0.000 29.620 29.700 -0.133 0.000 0.812 3 H N 0.691 119.663 119.070 -0.163 0.000 2.610 3 H HA 0.220 4.777 4.556 0.002 0.000 0.336 3 H C -0.217 175.114 175.328 0.004 0.000 1.087 3 H CA -0.217 55.754 56.048 -0.129 0.000 1.405 3 H CB 0.685 30.229 29.762 -0.362 0.000 1.460 3 H HN 0.232 nan 8.280 nan 0.000 0.538 4 N N 4.065 122.891 118.700 0.211 0.000 2.483 4 N HA 0.098 4.839 4.740 0.002 0.000 0.269 4 N C -2.319 173.313 175.510 0.203 0.000 1.209 4 N CA -1.540 51.604 53.050 0.156 0.000 0.969 4 N CB 0.595 39.157 38.487 0.125 0.000 1.173 4 N HN 0.443 nan 8.380 nan 0.000 0.475 5 P HA -0.004 nan 4.420 nan 0.000 0.269 5 P C -0.862 176.579 177.300 0.234 0.000 1.209 5 P CA 0.045 63.301 63.100 0.259 0.000 0.776 5 P CB 0.699 32.559 31.700 0.267 0.000 0.876 6 V N 3.394 123.458 119.914 0.251 0.000 2.370 6 V HA 0.180 4.301 4.120 0.002 0.000 0.283 6 V C 0.405 176.600 176.094 0.170 0.000 1.023 6 V CA -0.678 61.709 62.300 0.145 0.000 0.857 6 V CB 1.806 33.646 31.823 0.028 0.000 0.985 6 V HN 0.250 nan 8.190 nan 0.000 0.443 7 V N 6.700 126.682 119.914 0.114 0.000 2.370 7 V HA 0.439 4.560 4.120 0.002 0.000 0.279 7 V C 0.109 176.163 176.094 -0.067 0.000 1.029 7 V CA -0.294 62.078 62.300 0.120 0.000 0.870 7 V CB 1.385 33.299 31.823 0.151 0.000 0.984 7 V HN 0.821 nan 8.190 nan 0.000 0.451 8 M N 5.422 124.879 119.600 -0.239 0.000 2.129 8 M HA 0.498 4.979 4.480 0.002 0.000 0.348 8 M C -0.932 175.084 176.300 -0.474 0.000 1.116 8 M CA -0.540 54.356 55.300 -0.673 0.000 1.022 8 M CB 1.769 33.554 32.600 -1.359 0.000 1.599 8 M HN 0.339 nan 8.290 nan 0.000 0.449 9 V N 3.215 123.018 119.914 -0.185 0.000 2.334 9 V HA 0.255 4.376 4.120 0.002 0.000 0.281 9 V C -0.158 176.209 176.094 0.454 0.000 1.016 9 V CA -0.871 61.515 62.300 0.143 0.000 0.832 9 V CB 0.361 32.278 31.823 0.157 0.000 0.999 9 V HN 0.890 nan 8.190 nan 0.000 0.439 10 H N 2.152 121.557 119.070 0.557 0.000 2.597 10 H HA 0.710 5.267 4.556 0.002 0.000 0.370 10 H C 0.721 176.192 175.328 0.239 0.000 1.281 10 H CA -0.242 56.073 56.048 0.444 0.000 1.422 10 H CB 1.279 31.230 29.762 0.315 0.000 1.524 10 H HN 0.661 nan 8.280 nan 0.000 0.607 11 G N 0.723 109.729 108.800 0.343 0.000 5.070 11 G HA2 0.247 4.208 3.960 0.002 0.000 0.249 11 G HA3 0.247 4.208 3.960 0.002 0.000 0.249 11 G C -0.229 174.731 174.900 0.100 0.000 0.931 11 G CA 0.212 45.383 45.100 0.119 0.000 0.753 11 G HN 0.857 nan 8.290 nan 0.000 0.320 12 I N -3.092 117.588 120.570 0.184 0.000 3.516 12 I HA 0.920 5.091 4.170 0.002 0.000 0.302 12 I C 1.027 177.192 176.117 0.079 0.000 1.143 12 I CA -1.284 60.081 61.300 0.107 0.000 1.003 12 I CB 0.703 38.778 38.000 0.125 0.000 1.347 12 I HN -0.007 nan 8.210 nan 0.000 0.486 13 G N 0.132 108.961 108.800 0.049 0.000 2.641 13 G HA2 0.148 4.109 3.960 0.002 0.000 0.310 13 G HA3 0.148 4.109 3.960 0.002 0.000 0.310 13 G C 1.018 175.913 174.900 -0.007 0.000 1.291 13 G CA 0.198 45.312 45.100 0.024 0.000 1.133 13 G HN 1.168 nan 8.290 nan 0.000 0.660 14 G N 0.152 108.949 108.800 -0.005 0.000 2.596 14 G HA2 0.042 4.003 3.960 0.002 0.000 0.223 14 G HA3 0.042 4.003 3.960 0.002 0.000 0.223 14 G C 1.168 176.034 174.900 -0.057 0.000 1.120 14 G CA 1.759 46.846 45.100 -0.022 0.000 0.752 14 G HN 1.459 nan 8.290 nan 0.000 0.596 15 A N -0.371 122.428 122.820 -0.035 0.000 2.565 15 A HA 0.456 4.777 4.320 0.002 0.000 0.237 15 A C 1.029 178.524 177.584 -0.148 0.000 1.053 15 A CA 1.198 53.216 52.037 -0.031 0.000 0.755 15 A CB 0.273 19.276 19.000 0.006 0.000 0.980 15 A HN 0.606 nan 8.150 nan 0.000 0.506 16 S N 0.941 116.532 115.700 -0.182 0.000 3.041 16 S HA 0.409 4.880 4.470 0.002 0.000 0.250 16 S C -0.571 173.793 174.600 -0.393 0.000 0.898 16 S CA -0.282 57.713 58.200 -0.342 0.000 1.100 16 S CB -0.326 62.621 63.200 -0.421 0.000 1.149 16 S HN 0.587 nan 8.310 nan 0.000 0.540 17 F N 1.138 121.049 119.950 -0.066 0.000 2.724 17 F HA 0.420 4.948 4.527 0.002 0.000 0.310 17 F C 1.384 177.147 175.800 -0.062 0.000 1.107 17 F CA -0.506 57.476 58.000 -0.029 0.000 1.218 17 F CB 0.214 39.196 39.000 -0.030 0.000 1.042 17 F HN 0.153 nan 8.300 nan 0.000 0.540 18 N N 0.423 119.102 118.700 -0.035 0.000 2.184 18 N HA -0.221 4.520 4.740 0.002 0.000 0.190 18 N C 1.151 176.416 175.510 -0.408 0.000 1.011 18 N CA 1.602 54.489 53.050 -0.273 0.000 0.867 18 N CB -0.419 37.771 38.487 -0.494 0.000 0.993 18 N HN 0.223 nan 8.380 nan 0.000 0.433 19 F N -0.181 119.795 119.950 0.043 0.000 2.693 19 F HA 0.402 4.930 4.527 0.002 0.000 0.303 19 F C 1.833 177.656 175.800 0.038 0.000 1.097 19 F CA -0.485 57.530 58.000 0.025 0.000 1.330 19 F CB -0.287 38.723 39.000 0.017 0.000 1.067 19 F HN -0.059 nan 8.300 nan 0.000 0.565 20 A N 0.431 123.359 122.820 0.180 0.000 1.933 20 A HA -0.074 4.247 4.320 0.002 0.000 0.218 20 A C 2.580 180.225 177.584 0.100 0.000 1.175 20 A CA 1.917 54.036 52.037 0.138 0.000 0.628 20 A CB -1.286 17.782 19.000 0.114 0.000 0.814 20 A HN 0.412 nan 8.150 nan 0.000 0.444 21 G N -0.107 108.744 108.800 0.086 0.000 2.404 21 G HA2 -0.139 3.822 3.960 0.002 0.000 0.215 21 G HA3 -0.139 3.822 3.960 0.002 0.000 0.215 21 G C 1.523 176.489 174.900 0.109 0.000 1.174 21 G CA 1.040 46.188 45.100 0.081 0.000 0.780 21 G HN 0.466 nan 8.290 nan 0.000 0.537 22 I N 0.296 120.938 120.570 0.121 0.000 2.315 22 I HA -0.125 4.046 4.170 0.002 0.000 0.248 22 I C 2.807 178.993 176.117 0.115 0.000 1.117 22 I CA 1.022 62.404 61.300 0.136 0.000 1.404 22 I CB -0.114 37.999 38.000 0.189 0.000 1.071 22 I HN 0.115 nan 8.210 nan 0.000 0.419 23 K N 0.146 120.608 120.400 0.104 0.000 2.026 23 K HA -0.181 4.140 4.320 0.002 0.000 0.208 23 K C 2.372 178.995 176.600 0.040 0.000 1.048 23 K CA 1.720 58.032 56.287 0.042 0.000 0.929 23 K CB -0.313 32.218 32.500 0.053 0.000 0.713 23 K HN 0.138 nan 8.250 nan 0.000 0.439 24 S N 0.347 116.088 115.700 0.068 0.000 2.370 24 S HA -0.220 4.251 4.470 0.002 0.000 0.226 24 S C 1.942 176.581 174.600 0.065 0.000 1.033 24 S CA 1.301 59.537 58.200 0.060 0.000 1.011 24 S CB -0.359 62.880 63.200 0.065 0.000 0.852 24 S HN 0.400 nan 8.310 nan 0.000 0.457 25 Y N 1.878 122.171 120.300 -0.012 0.000 2.114 25 Y HA -0.039 4.511 4.550 0.001 0.000 0.284 25 Y C 1.944 177.826 175.900 -0.032 0.000 1.143 25 Y CA 1.774 59.861 58.100 -0.021 0.000 1.135 25 Y CB -0.609 37.826 38.460 -0.041 0.000 0.980 25 Y HN 0.243 nan 8.280 nan 0.000 0.499 26 L N -0.933 120.157 121.223 -0.221 0.000 2.079 26 L HA -0.247 4.094 4.340 0.002 0.000 0.210 26 L C 2.403 179.236 176.870 -0.061 0.000 1.081 26 L CA 1.253 55.873 54.840 -0.365 0.000 0.752 26 L CB -0.826 40.935 42.059 -0.496 0.000 0.896 26 L HN 0.166 nan 8.230 nan 0.000 0.433 27 V N -0.048 119.855 119.914 -0.019 0.000 2.332 27 V HA -0.297 3.824 4.120 0.002 0.000 0.248 27 V C 2.697 178.799 176.094 0.013 0.000 1.055 27 V CA 2.103 64.431 62.300 0.047 0.000 1.038 27 V CB -0.590 31.249 31.823 0.027 0.000 0.651 27 V HN 0.671 nan 8.190 nan 0.000 0.450 28 S N -0.534 115.129 115.700 -0.062 0.000 2.442 28 S HA -0.203 4.268 4.470 0.002 0.000 0.236 28 S C 1.650 176.202 174.600 -0.079 0.000 1.007 28 S CA 1.012 59.172 58.200 -0.067 0.000 0.965 28 S CB -0.272 62.883 63.200 -0.076 0.000 0.773 28 S HN 0.609 nan 8.310 nan 0.000 0.504 29 Q N 0.357 120.090 119.800 -0.112 0.000 2.280 29 Q HA 0.338 4.679 4.340 0.002 0.000 0.201 29 Q C 1.371 177.470 176.000 0.165 0.000 0.890 29 Q CA 0.664 56.466 55.803 -0.001 0.000 0.947 29 Q CB 0.515 29.205 28.738 -0.079 0.000 1.081 29 Q HN 0.791 nan 8.270 nan 0.000 0.502 30 G N -0.782 108.108 108.800 0.150 0.000 2.211 30 G HA2 -0.162 3.799 3.960 0.002 0.000 0.201 30 G HA3 -0.162 3.799 3.960 0.002 0.000 0.201 30 G C -0.227 174.744 174.900 0.117 0.000 0.997 30 G CA -0.628 44.529 45.100 0.095 0.000 0.652 30 G HN 0.192 nan 8.290 nan 0.000 0.500 31 W N 1.832 123.127 121.300 -0.008 0.000 2.202 31 W HA 0.567 5.228 4.660 0.002 0.000 0.332 31 W C 0.363 176.882 176.519 0.000 0.000 1.263 31 W CA 0.204 57.544 57.345 -0.008 0.000 1.223 31 W CB 1.122 30.489 29.460 -0.155 0.000 1.128 31 W HN 0.101 nan 8.180 nan 0.000 0.573 32 S N 2.416 118.228 115.700 0.187 0.000 2.505 32 S HA 0.017 4.488 4.470 0.002 0.000 0.276 32 S C 1.149 175.791 174.600 0.069 0.000 1.274 32 S CA -0.580 57.676 58.200 0.094 0.000 1.053 32 S CB 1.370 64.605 63.200 0.057 0.000 0.919 32 S HN 0.402 nan 8.310 nan 0.000 0.490 33 R N 3.261 123.782 120.500 0.035 0.000 2.117 33 R HA -0.152 4.189 4.340 0.002 0.000 0.243 33 R C 1.297 177.552 176.300 -0.075 0.000 1.143 33 R CA 2.186 58.282 56.100 -0.007 0.000 0.968 33 R CB -0.495 29.804 30.300 -0.002 0.000 0.863 33 R HN 0.768 nan 8.270 nan 0.000 0.444 34 D N -0.683 119.677 120.400 -0.067 0.000 2.363 34 D HA -0.088 4.553 4.640 0.002 0.000 0.226 34 D C 0.093 176.248 176.300 -0.242 0.000 1.020 34 D CA 0.419 54.348 54.000 -0.118 0.000 0.892 34 D CB 0.108 40.888 40.800 -0.033 0.000 0.900 34 D HN 0.138 nan 8.370 nan 0.000 0.531 35 K N 0.511 120.782 120.400 -0.215 0.000 2.514 35 K HA 0.311 4.632 4.320 0.002 0.000 0.207 35 K C 0.005 176.412 176.600 -0.321 0.000 1.035 35 K CA -0.242 55.923 56.287 -0.202 0.000 1.113 35 K CB 1.226 33.770 32.500 0.073 0.000 0.846 35 K HN 0.231 nan 8.250 nan 0.000 0.491 36 L N 1.183 122.085 121.223 -0.535 0.000 2.325 36 L HA 0.451 4.792 4.340 0.002 0.000 0.281 36 L C -1.054 175.527 176.870 -0.483 0.000 1.004 36 L CA -1.048 53.597 54.840 -0.324 0.000 0.823 36 L CB 0.916 42.880 42.059 -0.159 0.000 1.236 36 L HN 0.009 nan 8.230 nan 0.000 0.415 37 Y N 1.550 121.870 120.300 0.033 0.000 2.361 37 Y HA 0.631 5.182 4.550 0.002 0.000 0.337 37 Y C 0.179 176.048 175.900 -0.053 0.000 0.965 37 Y CA -0.890 57.255 58.100 0.074 0.000 1.091 37 Y CB 2.085 40.719 38.460 0.289 0.000 1.182 37 Y HN 0.573 nan 8.280 nan 0.000 0.450 38 A N 3.189 126.013 122.820 0.005 0.000 2.253 38 A HA 0.540 4.861 4.320 0.002 0.000 0.316 38 A C -0.519 176.863 177.584 -0.337 0.000 1.327 38 A CA -0.718 51.235 52.037 -0.141 0.000 0.917 38 A CB 0.364 19.356 19.000 -0.012 0.000 1.162 38 A HN 0.685 nan 8.150 nan 0.000 0.535 39 V N 3.369 122.942 119.914 -0.567 0.000 2.740 39 V HA 0.129 4.250 4.120 0.002 0.000 0.303 39 V C -0.371 175.253 176.094 -0.784 0.000 1.054 39 V CA 0.013 61.685 62.300 -1.047 0.000 1.106 39 V CB 0.707 31.877 31.823 -1.088 0.000 0.957 39 V HN 0.842 nan 8.190 nan 0.000 0.486 40 D N 5.953 125.908 120.400 -0.743 0.000 2.177 40 D HA 0.394 5.035 4.640 0.002 0.000 0.247 40 D C -0.832 175.177 176.300 -0.485 0.000 1.063 40 D CA 0.222 53.973 54.000 -0.416 0.000 0.867 40 D CB 1.541 42.206 40.800 -0.225 0.000 1.168 40 D HN 0.389 nan 8.370 nan 0.000 0.445 41 F N 1.108 121.056 119.950 -0.003 0.000 2.546 41 F HA 0.265 4.793 4.527 0.002 0.000 0.320 41 F C 1.258 177.070 175.800 0.020 0.000 1.076 41 F CA -1.118 56.829 58.000 -0.088 0.000 0.928 41 F CB 1.206 40.081 39.000 -0.208 0.000 1.189 41 F HN 0.465 nan 8.300 nan 0.000 0.465 42 W N -0.411 121.019 121.300 0.217 0.000 2.704 42 W HA 0.115 4.776 4.660 0.002 0.000 0.266 42 W C -0.106 176.475 176.519 0.104 0.000 1.266 42 W CA 0.249 57.667 57.345 0.121 0.000 1.377 42 W CB -0.210 29.298 29.460 0.080 0.000 1.082 42 W HN 0.385 nan 8.180 nan 0.000 0.608 43 D N 2.710 122.878 120.400 -0.387 0.000 2.422 43 D HA 0.063 4.704 4.640 0.002 0.000 0.227 43 D C 1.080 177.290 176.300 -0.150 0.000 1.190 43 D CA 0.123 53.910 54.000 -0.354 0.000 0.905 43 D CB 1.010 41.302 40.800 -0.848 0.000 1.034 43 D HN -0.240 nan 8.370 nan 0.000 0.507 44 K N 1.671 122.082 120.400 0.018 0.000 2.504 44 K HA -0.043 4.278 4.320 0.002 0.000 0.195 44 K C 1.609 178.214 176.600 0.008 0.000 1.036 44 K CA 0.542 56.864 56.287 0.058 0.000 0.984 44 K CB -0.368 32.176 32.500 0.073 0.000 0.788 44 K HN 0.522 nan 8.250 nan 0.000 0.488 45 T N -3.077 111.445 114.554 -0.053 0.000 3.065 45 T HA 0.144 4.495 4.350 0.002 0.000 0.252 45 T C 1.349 175.969 174.700 -0.134 0.000 1.099 45 T CA 0.679 62.738 62.100 -0.068 0.000 1.063 45 T CB 0.060 68.893 68.868 -0.057 0.000 0.948 45 T HN 0.281 nan 8.240 nan 0.000 0.506 46 G N 2.220 110.881 108.800 -0.232 0.000 2.147 46 G HA2 -0.261 3.700 3.960 0.002 0.000 0.244 46 G HA3 -0.261 3.700 3.960 0.002 0.000 0.244 46 G C 0.218 174.903 174.900 -0.358 0.000 1.005 46 G CA 0.362 45.248 45.100 -0.357 0.000 0.713 46 G HN 1.232 nan 8.290 nan 0.000 0.515 47 T N -1.715 112.654 114.554 -0.309 0.000 2.937 47 T HA 0.272 4.623 4.350 0.002 0.000 0.316 47 T C 1.513 175.989 174.700 -0.373 0.000 1.079 47 T CA 0.434 62.373 62.100 -0.268 0.000 1.131 47 T CB 1.004 69.767 68.868 -0.174 0.000 1.000 47 T HN 0.087 nan 8.240 nan 0.000 0.549 48 N N 0.851 119.302 118.700 -0.415 0.000 2.120 48 N HA -0.118 4.623 4.740 0.002 0.000 0.188 48 N C 1.366 176.403 175.510 -0.789 0.000 1.024 48 N CA 1.298 53.899 53.050 -0.749 0.000 0.852 48 N CB -0.784 37.051 38.487 -1.087 0.000 1.003 48 N HN 0.811 nan 8.380 nan 0.000 0.424 49 Y N 1.824 121.799 120.300 -0.540 0.000 2.224 49 Y HA -0.134 4.417 4.550 0.002 0.000 0.289 49 Y C 1.820 177.643 175.900 -0.128 0.000 1.146 49 Y CA 1.505 59.467 58.100 -0.230 0.000 1.182 49 Y CB -0.092 38.324 38.460 -0.074 0.000 0.983 49 Y HN 0.082 nan 8.280 nan 0.000 0.524 50 N N -0.161 118.489 118.700 -0.083 0.000 2.290 50 N HA -0.112 4.629 4.740 0.002 0.000 0.179 50 N C 1.206 176.470 175.510 -0.411 0.000 1.016 50 N CA 1.131 54.059 53.050 -0.203 0.000 0.871 50 N CB -0.375 37.823 38.487 -0.481 0.000 0.987 50 N HN 0.359 nan 8.380 nan 0.000 0.431 51 N N 0.337 118.744 118.700 -0.487 0.000 2.333 51 N HA 0.032 4.773 4.740 0.002 0.000 0.178 51 N C 1.767 177.167 175.510 -0.183 0.000 1.018 51 N CA 0.706 53.446 53.050 -0.517 0.000 0.882 51 N CB -0.547 37.349 38.487 -0.984 0.000 0.984 51 N HN 0.216 nan 8.380 nan 0.000 0.434 52 G N 1.961 110.675 108.800 -0.144 0.000 2.514 52 G HA2 -0.204 3.757 3.960 0.002 0.000 0.217 52 G HA3 -0.204 3.757 3.960 0.002 0.000 0.217 52 G C -0.742 174.220 174.900 0.105 0.000 1.198 52 G CA 0.759 45.924 45.100 0.108 0.000 0.780 52 G HN 0.328 nan 8.290 nan 0.000 0.565 53 P HA -0.020 nan 4.420 nan 0.000 0.218 53 P C 2.076 179.431 177.300 0.092 0.000 1.148 53 P CA 0.731 63.877 63.100 0.075 0.000 0.822 53 P CB -0.036 31.698 31.700 0.055 0.000 0.784 54 V N -0.561 119.429 119.914 0.126 0.000 2.358 54 V HA -0.191 3.930 4.120 0.002 0.000 0.246 54 V C 2.328 178.471 176.094 0.081 0.000 1.047 54 V CA 1.412 63.801 62.300 0.149 0.000 1.035 54 V CB -1.191 30.771 31.823 0.231 0.000 0.658 54 V HN 0.062 nan 8.190 nan 0.000 0.452 55 L N 0.198 121.482 121.223 0.103 0.000 2.046 55 L HA -0.123 4.218 4.340 0.002 0.000 0.208 55 L C 2.625 179.313 176.870 -0.303 0.000 1.077 55 L CA 2.359 57.157 54.840 -0.070 0.000 0.747 55 L CB -0.834 41.179 42.059 -0.076 0.000 0.896 55 L HN 0.342 nan 8.230 nan 0.000 0.432 56 S N -0.596 114.928 115.700 -0.293 0.000 2.353 56 S HA -0.234 4.237 4.470 0.002 0.000 0.222 56 S C 2.230 176.803 174.600 -0.046 0.000 1.035 56 S CA 1.488 59.577 58.200 -0.186 0.000 1.025 56 S CB -0.258 63.007 63.200 0.108 0.000 0.902 56 S HN 0.537 nan 8.310 nan 0.000 0.440 57 R N -0.907 119.599 120.500 0.009 0.000 2.096 57 R HA -0.071 4.270 4.340 0.002 0.000 0.235 57 R C 2.145 178.445 176.300 -0.001 0.000 1.127 57 R CA 1.708 57.821 56.100 0.023 0.000 0.968 57 R CB -0.555 29.779 30.300 0.057 0.000 0.861 57 R HN 0.540 nan 8.270 nan 0.000 0.440 58 F N 0.951 120.824 119.950 -0.129 0.000 2.113 58 F HA -0.175 4.353 4.527 0.002 0.000 0.297 58 F C 2.062 177.761 175.800 -0.170 0.000 1.103 58 F CA 1.161 59.065 58.000 -0.161 0.000 1.248 58 F CB -0.376 38.496 39.000 -0.213 0.000 0.999 58 F HN -0.287 nan 8.300 nan 0.000 0.475 59 V N 0.288 120.033 119.914 -0.280 0.000 2.332 59 V HA -0.325 3.796 4.120 0.002 0.000 0.248 59 V C 2.381 178.319 176.094 -0.261 0.000 1.055 59 V CA 2.137 64.259 62.300 -0.296 0.000 1.038 59 V CB -0.816 30.951 31.823 -0.094 0.000 0.651 59 V HN 0.362 nan 8.190 nan 0.000 0.450 60 Q N 0.680 120.386 119.800 -0.157 0.000 2.124 60 Q HA -0.225 4.116 4.340 0.002 0.000 0.202 60 Q C 2.205 178.092 176.000 -0.188 0.000 0.977 60 Q CA 2.034 57.768 55.803 -0.114 0.000 0.850 60 Q CB -0.442 28.267 28.738 -0.048 0.000 0.901 60 Q HN 0.624 nan 8.270 nan 0.000 0.429 61 K N -0.986 119.251 120.400 -0.271 0.000 2.097 61 K HA -0.086 4.235 4.320 0.002 0.000 0.205 61 K C 1.786 178.147 176.600 -0.398 0.000 1.050 61 K CA 1.280 57.392 56.287 -0.293 0.000 0.938 61 K CB 0.029 32.358 32.500 -0.286 0.000 0.718 61 K HN 0.147 nan 8.250 nan 0.000 0.442 62 V N 1.802 121.348 119.914 -0.613 0.000 2.358 62 V HA -0.246 3.875 4.120 0.002 0.000 0.246 62 V C 2.289 178.184 176.094 -0.331 0.000 1.047 62 V CA 1.525 63.450 62.300 -0.625 0.000 1.035 62 V CB -0.346 31.012 31.823 -0.776 0.000 0.658 62 V HN 0.321 nan 8.190 nan 0.000 0.452 63 L N -0.292 120.786 121.223 -0.241 0.000 2.046 63 L HA -0.180 4.161 4.340 0.002 0.000 0.208 63 L C 2.394 179.199 176.870 -0.109 0.000 1.077 63 L CA 1.555 56.315 54.840 -0.133 0.000 0.747 63 L CB -0.789 41.215 42.059 -0.091 0.000 0.896 63 L HN 0.332 nan 8.230 nan 0.000 0.432 64 D N -0.159 120.167 120.400 -0.123 0.000 2.097 64 D HA -0.160 4.481 4.640 0.002 0.000 0.195 64 D C 2.222 178.474 176.300 -0.081 0.000 0.989 64 D CA 1.097 55.043 54.000 -0.089 0.000 0.827 64 D CB -0.047 40.701 40.800 -0.087 0.000 0.966 64 D HN 0.266 nan 8.370 nan 0.000 0.456 65 E N -0.183 119.951 120.200 -0.110 0.000 2.158 65 E HA -0.061 4.290 4.350 0.002 0.000 0.191 65 E C 2.192 178.763 176.600 -0.048 0.000 0.982 65 E CA 1.079 57.432 56.400 -0.078 0.000 0.823 65 E CB -0.338 29.304 29.700 -0.097 0.000 0.766 65 E HN 0.465 nan 8.360 nan 0.000 0.468 66 T N -3.307 111.210 114.554 -0.062 0.000 3.044 66 T HA 0.232 4.583 4.350 0.002 0.000 0.255 66 T C 1.651 176.343 174.700 -0.013 0.000 1.073 66 T CA 0.917 63.008 62.100 -0.015 0.000 1.125 66 T CB 0.282 69.151 68.868 0.001 0.000 0.908 66 T HN 0.221 nan 8.240 nan 0.000 0.480 67 G N 1.603 110.385 108.800 -0.030 0.000 2.179 67 G HA2 -0.067 3.894 3.960 0.002 0.000 0.260 67 G HA3 -0.067 3.894 3.960 0.002 0.000 0.260 67 G C 0.338 175.228 174.900 -0.016 0.000 0.977 67 G CA 0.067 45.154 45.100 -0.022 0.000 0.641 67 G HN 1.198 nan 8.290 nan 0.000 0.533 68 A N -0.224 122.587 122.820 -0.015 0.000 2.425 68 A HA 0.656 4.977 4.320 0.002 0.000 0.242 68 A C 1.331 178.908 177.584 -0.011 0.000 1.077 68 A CA 1.049 53.083 52.037 -0.005 0.000 0.781 68 A CB 0.334 19.340 19.000 0.009 0.000 1.020 68 A HN 0.373 nan 8.150 nan 0.000 0.494 69 K N 0.232 120.630 120.400 -0.004 0.000 2.167 69 K HA 0.021 4.342 4.320 0.002 0.000 0.203 69 K C 0.120 176.717 176.600 -0.004 0.000 1.052 69 K CA 1.100 57.383 56.287 -0.006 0.000 0.956 69 K CB 0.022 32.519 32.500 -0.004 0.000 0.735 69 K HN 0.638 nan 8.250 nan 0.000 0.451 70 K N 0.232 120.635 120.400 0.004 0.000 2.533 70 K HA 0.293 4.614 4.320 0.002 0.000 0.272 70 K C -1.135 175.479 176.600 0.024 0.000 0.985 70 K CA -0.759 55.535 56.287 0.011 0.000 0.876 70 K CB 2.722 35.228 32.500 0.010 0.000 1.452 70 K HN -0.147 nan 8.250 nan 0.000 0.439 71 V N -1.990 117.943 119.914 0.031 0.000 2.994 71 V HA 0.608 4.729 4.120 0.002 0.000 0.318 71 V C -0.850 175.279 176.094 0.058 0.000 1.085 71 V CA -0.708 61.621 62.300 0.049 0.000 0.998 71 V CB 1.850 33.694 31.823 0.035 0.000 1.063 71 V HN 0.589 nan 8.190 nan 0.000 0.447 72 D N 1.296 121.741 120.400 0.076 0.000 2.228 72 D HA 0.709 5.350 4.640 0.002 0.000 0.247 72 D C -0.675 175.654 176.300 0.050 0.000 0.995 72 D CA -0.070 53.966 54.000 0.060 0.000 0.903 72 D CB 2.233 43.087 40.800 0.090 0.000 1.205 72 D HN 0.644 nan 8.370 nan 0.000 0.459 73 I N 0.869 121.456 120.570 0.029 0.000 2.545 73 I HA 0.306 4.477 4.170 0.002 0.000 0.292 73 I C -0.818 175.305 176.117 0.010 0.000 1.040 73 I CA -0.967 60.350 61.300 0.028 0.000 1.068 73 I CB 2.343 40.384 38.000 0.069 0.000 1.251 73 I HN -0.095 nan 8.210 nan 0.000 0.424 74 V N 5.225 125.123 119.914 -0.027 0.000 2.407 74 V HA 0.732 4.853 4.120 0.002 0.000 0.291 74 V C -0.085 176.040 176.094 0.052 0.000 1.018 74 V CA -0.404 61.895 62.300 -0.002 0.000 0.842 74 V CB 1.454 33.241 31.823 -0.059 0.000 0.996 74 V HN 0.812 nan 8.190 nan 0.000 0.426 75 A N 3.740 126.654 122.820 0.156 0.000 2.386 75 A HA 0.768 5.089 4.320 0.002 0.000 0.311 75 A C -0.958 176.806 177.584 0.300 0.000 1.068 75 A CA -0.569 51.609 52.037 0.235 0.000 0.743 75 A CB 1.319 20.418 19.000 0.165 0.000 1.258 75 A HN 0.934 nan 8.150 nan 0.000 0.429 76 H N 1.864 121.071 119.070 0.227 0.000 2.524 76 H HA 0.553 5.110 4.556 0.002 0.000 0.353 76 H C 0.827 176.197 175.328 0.071 0.000 1.136 76 H CA 0.532 56.637 56.048 0.094 0.000 1.193 76 H CB 1.658 31.418 29.762 -0.004 0.000 1.558 76 H HN 1.085 nan 8.280 nan 0.000 0.515 77 S N 2.464 117.906 115.700 -0.430 0.000 4.112 77 S HA -0.384 4.087 4.470 0.002 0.000 0.602 77 S C 1.584 176.128 174.600 -0.095 0.000 1.939 77 S CA 1.975 60.017 58.200 -0.263 0.000 4.230 77 S CB -0.978 62.005 63.200 -0.363 0.000 0.245 77 S HN 0.808 nan 8.310 nan 0.000 0.530 78 M N 2.382 121.929 119.600 -0.089 0.000 2.358 78 M HA 0.122 4.603 4.480 0.002 0.000 0.264 78 M C 1.827 178.070 176.300 -0.096 0.000 1.064 78 M CA 2.462 57.704 55.300 -0.098 0.000 1.093 78 M CB -1.172 31.354 32.600 -0.124 0.000 1.401 78 M HN 0.592 nan 8.290 nan 0.000 0.440 79 G N -1.090 107.681 108.800 -0.048 0.000 2.448 79 G HA2 -0.129 3.832 3.960 0.002 0.000 0.219 79 G HA3 -0.129 3.832 3.960 0.002 0.000 0.219 79 G C 1.479 176.404 174.900 0.041 0.000 1.127 79 G CA 0.699 45.797 45.100 -0.002 0.000 0.766 79 G HN 0.617 nan 8.290 nan 0.000 0.552 80 G N 1.027 109.854 108.800 0.044 0.000 2.402 80 G HA2 0.077 4.038 3.960 0.002 0.000 0.216 80 G HA3 0.077 4.038 3.960 0.002 0.000 0.216 80 G C 2.026 176.963 174.900 0.062 0.000 1.162 80 G CA 1.403 46.546 45.100 0.072 0.000 0.777 80 G HN 0.577 nan 8.290 nan 0.000 0.539 81 A N 1.416 124.244 122.820 0.012 0.000 1.902 81 A HA -0.089 4.232 4.320 0.002 0.000 0.217 81 A C 2.284 179.893 177.584 0.042 0.000 1.181 81 A CA 1.906 53.950 52.037 0.012 0.000 0.623 81 A CB -0.463 18.510 19.000 -0.045 0.000 0.818 81 A HN 0.339 nan 8.150 nan 0.000 0.443 82 N N -0.064 118.623 118.700 -0.022 0.000 2.120 82 N HA -0.108 4.633 4.740 0.002 0.000 0.188 82 N C 1.714 177.320 175.510 0.160 0.000 1.024 82 N CA 1.946 54.985 53.050 -0.018 0.000 0.852 82 N CB -0.953 37.428 38.487 -0.175 0.000 1.003 82 N HN 0.494 nan 8.380 nan 0.000 0.424 83 T N 1.699 116.352 114.554 0.165 0.000 2.708 83 T HA 0.013 4.364 4.350 0.002 0.000 0.266 83 T C 2.125 176.991 174.700 0.275 0.000 1.037 83 T CA 0.639 62.889 62.100 0.251 0.000 1.146 83 T CB -0.243 68.749 68.868 0.206 0.000 0.865 83 T HN 0.128 nan 8.240 nan 0.000 0.435 84 L N -0.446 120.908 121.223 0.217 0.000 2.141 84 L HA -0.051 4.290 4.340 0.002 0.000 0.209 84 L C 2.324 179.301 176.870 0.179 0.000 1.094 84 L CA 1.252 56.202 54.840 0.184 0.000 0.763 84 L CB -0.453 41.684 42.059 0.129 0.000 0.908 84 L HN 0.296 nan 8.230 nan 0.000 0.437 85 Y N -0.651 119.698 120.300 0.081 0.000 2.200 85 Y HA -0.357 4.194 4.550 0.002 0.000 0.290 85 Y C 2.642 178.606 175.900 0.107 0.000 1.137 85 Y CA 1.714 59.854 58.100 0.067 0.000 1.163 85 Y CB -0.317 38.168 38.460 0.041 0.000 0.988 85 Y HN 0.186 nan 8.280 nan 0.000 0.518 86 Y N 0.473 120.879 120.300 0.176 0.000 2.181 86 Y HA -0.252 4.299 4.550 0.002 0.000 0.288 86 Y C 1.965 177.872 175.900 0.012 0.000 1.146 86 Y CA 1.817 59.971 58.100 0.089 0.000 1.164 86 Y CB -0.750 37.785 38.460 0.124 0.000 0.982 86 Y HN 0.204 nan 8.280 nan 0.000 0.515 87 I N 0.105 120.584 120.570 -0.153 0.000 2.286 87 I HA -0.229 3.942 4.170 0.002 0.000 0.245 87 I C 2.604 178.624 176.117 -0.161 0.000 1.104 87 I CA 1.556 62.711 61.300 -0.243 0.000 1.397 87 I CB -0.375 37.596 38.000 -0.049 0.000 1.072 87 I HN 0.133 nan 8.210 nan 0.000 0.417 88 K N 1.245 121.581 120.400 -0.107 0.000 2.021 88 K HA -0.086 4.235 4.320 0.002 0.000 0.205 88 K C 1.418 177.910 176.600 -0.181 0.000 1.047 88 K CA 1.779 57.996 56.287 -0.117 0.000 0.943 88 K CB 0.046 32.497 32.500 -0.081 0.000 0.725 88 K HN 0.308 nan 8.250 nan 0.000 0.439 89 N N -0.523 117.992 118.700 -0.308 0.000 2.282 89 N HA 0.156 4.897 4.740 0.002 0.000 0.185 89 N C 0.222 175.579 175.510 -0.255 0.000 1.099 89 N CA -0.161 52.679 53.050 -0.350 0.000 0.878 89 N CB 0.634 38.729 38.487 -0.653 0.000 0.993 89 N HN 0.022 nan 8.380 nan 0.000 0.481 90 L N -0.226 120.877 121.223 -0.200 0.000 2.777 90 L HA 0.295 4.636 4.340 0.002 0.000 0.241 90 L C 0.288 177.091 176.870 -0.112 0.000 1.854 90 L CA -0.692 54.101 54.840 -0.078 0.000 2.070 90 L CB 0.281 42.403 42.059 0.105 0.000 2.441 90 L HN 0.079 nan 8.230 nan 0.000 0.587 91 D N -0.471 119.891 120.400 -0.063 0.000 2.395 91 D HA 0.027 4.668 4.640 0.002 0.000 0.226 91 D C 1.147 177.269 176.300 -0.296 0.000 1.146 91 D CA 0.211 54.148 54.000 -0.105 0.000 0.830 91 D CB 0.290 41.101 40.800 0.018 0.000 0.958 91 D HN 0.587 nan 8.370 nan 0.000 0.501 92 G N 0.616 108.919 108.800 -0.829 0.000 2.712 92 G HA2 -0.014 3.947 3.960 0.002 0.000 0.212 92 G HA3 -0.014 3.947 3.960 0.002 0.000 0.212 92 G C 1.528 176.144 174.900 -0.473 0.000 1.142 92 G CA 0.300 44.692 45.100 -1.179 0.000 0.789 92 G HN 0.384 nan 8.290 nan 0.000 0.535 93 G N 1.630 110.244 108.800 -0.310 0.000 2.485 93 G HA2 -0.262 3.699 3.960 0.002 0.000 0.221 93 G HA3 -0.262 3.699 3.960 0.002 0.000 0.221 93 G C 1.319 176.157 174.900 -0.102 0.000 1.115 93 G CA 1.298 46.302 45.100 -0.160 0.000 0.751 93 G HN 0.632 nan 8.290 nan 0.000 0.567 94 N N -1.167 117.475 118.700 -0.096 0.000 2.291 94 N HA 0.158 4.899 4.740 0.002 0.000 0.244 94 N C 0.765 176.251 175.510 -0.041 0.000 1.216 94 N CA -0.237 52.780 53.050 -0.055 0.000 0.879 94 N CB 0.384 38.846 38.487 -0.041 0.000 1.167 94 N HN 0.240 nan 8.380 nan 0.000 0.515 95 K N -0.313 120.059 120.400 -0.047 0.000 2.438 95 K HA 0.280 4.601 4.320 0.002 0.000 0.206 95 K C -0.526 176.085 176.600 0.018 0.000 1.081 95 K CA 0.004 56.290 56.287 -0.002 0.000 1.053 95 K CB 1.771 34.298 32.500 0.044 0.000 0.908 95 K HN -0.053 nan 8.250 nan 0.000 0.556 96 V N 0.631 120.539 119.914 -0.010 0.000 2.604 96 V HA 0.426 4.547 4.120 0.002 0.000 0.305 96 V C 0.285 176.357 176.094 -0.038 0.000 1.043 96 V CA -0.480 61.817 62.300 -0.004 0.000 0.888 96 V CB 1.579 33.400 31.823 -0.005 0.000 0.995 96 V HN 0.173 nan 8.190 nan 0.000 0.429 97 A N 3.727 126.529 122.820 -0.030 0.000 2.050 97 A HA 0.383 4.704 4.320 0.002 0.000 0.214 97 A C 0.682 178.219 177.584 -0.078 0.000 1.577 97 A CA 0.191 52.206 52.037 -0.037 0.000 0.752 97 A CB 0.107 19.109 19.000 0.003 0.000 1.220 97 A HN 0.683 nan 8.150 nan 0.000 0.543 98 N N 0.076 118.745 118.700 -0.051 0.000 2.372 98 N HA 0.515 5.256 4.740 0.002 0.000 0.291 98 N C -1.539 173.911 175.510 -0.099 0.000 1.024 98 N CA -0.055 52.952 53.050 -0.072 0.000 0.873 98 N CB 2.221 40.715 38.487 0.012 0.000 1.206 98 N HN 0.057 nan 8.380 nan 0.000 0.486 99 V N 2.085 121.885 119.914 -0.190 0.000 2.495 99 V HA 0.461 4.582 4.120 0.002 0.000 0.298 99 V C -0.240 175.855 176.094 0.001 0.000 1.031 99 V CA -0.720 61.505 62.300 -0.126 0.000 0.871 99 V CB 2.067 33.721 31.823 -0.282 0.000 0.988 99 V HN 0.315 nan 8.190 nan 0.000 0.432 100 V N 3.952 123.895 119.914 0.050 0.000 2.483 100 V HA 0.603 4.724 4.120 0.002 0.000 0.297 100 V C 0.080 176.239 176.094 0.109 0.000 1.027 100 V CA -0.463 61.884 62.300 0.078 0.000 0.855 100 V CB 2.197 34.044 31.823 0.041 0.000 0.995 100 V HN 1.004 nan 8.190 nan 0.000 0.424 101 T N 3.298 117.935 114.554 0.138 0.000 2.888 101 T HA 0.837 5.188 4.350 0.002 0.000 0.284 101 T C -0.791 173.991 174.700 0.137 0.000 1.017 101 T CA -0.725 61.464 62.100 0.147 0.000 1.022 101 T CB 1.555 70.515 68.868 0.153 0.000 1.013 101 T HN 0.386 nan 8.240 nan 0.000 0.465 102 L N 2.314 123.629 121.223 0.154 0.000 2.342 102 L HA 0.652 4.993 4.340 0.002 0.000 0.276 102 L C 1.157 178.131 176.870 0.173 0.000 0.997 102 L CA -1.001 53.927 54.840 0.146 0.000 0.838 102 L CB 1.147 43.286 42.059 0.133 0.000 1.224 102 L HN 1.141 nan 8.230 nan 0.000 0.416 103 G N 2.062 110.954 108.800 0.153 0.000 2.305 103 G HA2 -0.222 3.739 3.960 0.002 0.000 0.287 103 G HA3 -0.222 3.739 3.960 0.002 0.000 0.287 103 G C 0.536 175.493 174.900 0.095 0.000 1.036 103 G CA 0.167 45.359 45.100 0.154 0.000 0.887 103 G HN 0.978 nan 8.290 nan 0.000 0.505 104 G N -0.669 108.178 108.800 0.077 0.000 2.406 104 G HA2 0.615 4.576 3.960 0.002 0.000 0.251 104 G HA3 0.615 4.576 3.960 0.002 0.000 0.251 104 G C 0.757 175.646 174.900 -0.018 0.000 1.271 104 G CA 0.429 45.550 45.100 0.035 0.000 0.859 104 G HN 1.583 nan 8.290 nan 0.000 0.540 105 A N 3.073 125.867 122.820 -0.042 0.000 3.019 105 A HA 0.172 4.493 4.320 0.002 0.000 0.262 105 A C 1.699 179.251 177.584 -0.054 0.000 1.509 105 A CA -0.481 51.507 52.037 -0.081 0.000 1.159 105 A CB -0.463 18.480 19.000 -0.095 0.000 1.042 105 A HN 0.640 nan 8.150 nan 0.000 0.641 106 N N 1.285 119.963 118.700 -0.037 0.000 2.094 106 N HA -0.189 4.552 4.740 0.002 0.000 0.191 106 N C 1.403 176.903 175.510 -0.017 0.000 1.023 106 N CA 1.303 54.345 53.050 -0.013 0.000 0.857 106 N CB -0.228 38.252 38.487 -0.011 0.000 1.013 106 N HN 0.616 nan 8.380 nan 0.000 0.426 107 R N 0.697 121.176 120.500 -0.034 0.000 2.339 107 R HA 0.097 4.438 4.340 0.002 0.000 0.199 107 R C 1.738 178.037 176.300 -0.001 0.000 1.018 107 R CA 0.134 56.226 56.100 -0.014 0.000 1.036 107 R CB -0.229 30.072 30.300 0.000 0.000 0.899 107 R HN 0.302 nan 8.270 nan 0.000 0.473 108 L N -0.340 120.876 121.223 -0.012 0.000 2.465 108 L HA -0.091 4.250 4.340 0.002 0.000 0.224 108 L C 1.540 178.425 176.870 0.024 0.000 1.145 108 L CA 1.009 55.845 54.840 -0.007 0.000 0.834 108 L CB -0.133 41.906 42.059 -0.034 0.000 0.944 108 L HN 0.145 nan 8.230 nan 0.000 0.451 109 T N -2.999 111.579 114.554 0.040 0.000 3.151 109 T HA 0.075 4.426 4.350 0.002 0.000 0.239 109 T C 0.672 175.404 174.700 0.053 0.000 0.979 109 T CA 0.547 62.698 62.100 0.086 0.000 1.194 109 T CB 0.699 69.642 68.868 0.126 0.000 0.982 109 T HN 0.183 nan 8.240 nan 0.000 0.428 110 T N -0.831 113.738 114.554 0.024 0.000 2.840 110 T HA 0.532 4.883 4.350 0.002 0.000 0.317 110 T C -0.008 174.678 174.700 -0.024 0.000 1.401 110 T CA -0.010 62.089 62.100 -0.001 0.000 1.028 110 T CB 1.480 70.341 68.868 -0.012 0.000 1.317 110 T HN 0.147 nan 8.240 nan 0.000 0.495 111 G N 1.253 110.034 108.800 -0.031 0.000 3.126 111 G HA2 0.254 4.215 3.960 0.002 0.000 0.224 111 G HA3 0.254 4.215 3.960 0.002 0.000 0.224 111 G C 0.233 175.090 174.900 -0.071 0.000 1.142 111 G CA -0.036 45.038 45.100 -0.043 0.000 0.759 111 G HN 0.659 nan 8.290 nan 0.000 0.550 112 K N 0.802 121.150 120.400 -0.087 0.000 2.164 112 K HA 0.638 4.959 4.320 0.002 0.000 0.258 112 K C -0.372 176.093 176.600 -0.225 0.000 0.951 112 K CA -0.864 55.352 56.287 -0.118 0.000 0.844 112 K CB 1.597 34.051 32.500 -0.077 0.000 1.099 112 K HN -0.074 nan 8.250 nan 0.000 0.435 113 A N 6.008 128.645 122.820 -0.305 0.000 2.805 113 A HA 0.226 4.547 4.320 0.002 0.000 0.301 113 A C -0.011 177.365 177.584 -0.347 0.000 1.557 113 A CA -0.466 51.169 52.037 -0.670 0.000 1.254 113 A CB -0.777 17.893 19.000 -0.549 0.000 1.114 113 A HN 0.744 nan 8.150 nan 0.000 0.553 114 L N 4.108 125.200 121.223 -0.218 0.000 2.584 114 L HA 0.044 4.385 4.340 0.002 0.000 0.272 114 L C -0.765 176.217 176.870 0.186 0.000 1.195 114 L CA -1.005 53.847 54.840 0.020 0.000 0.920 114 L CB 0.552 42.634 42.059 0.039 0.000 1.173 114 L HN 0.535 nan 8.230 nan 0.000 0.489 115 P HA -0.065 nan 4.420 nan 0.000 0.221 115 P C 0.816 178.164 177.300 0.080 0.000 1.150 115 P CA 1.302 64.474 63.100 0.120 0.000 0.800 115 P CB 0.400 32.139 31.700 0.064 0.000 0.787 116 G N -0.438 108.392 108.800 0.050 0.000 2.587 116 G HA2 -0.155 3.806 3.960 0.002 0.000 0.212 116 G HA3 -0.155 3.806 3.960 0.002 0.000 0.212 116 G C 0.377 175.271 174.900 -0.011 0.000 1.327 116 G CA 0.246 45.349 45.100 0.006 0.000 0.898 116 G HN 0.292 nan 8.290 nan 0.000 0.551 117 T N -2.856 111.682 114.554 -0.027 0.000 3.084 117 T HA 0.399 4.750 4.350 0.002 0.000 0.270 117 T C 0.161 174.849 174.700 -0.020 0.000 1.008 117 T CA 1.019 63.104 62.100 -0.026 0.000 0.900 117 T CB 0.594 69.439 68.868 -0.038 0.000 1.084 117 T HN 0.680 nan 8.240 nan 0.000 0.538 118 D N 3.406 123.796 120.400 -0.017 0.000 2.411 118 D HA 0.244 4.885 4.640 0.002 0.000 0.225 118 D C -1.086 175.211 176.300 -0.005 0.000 1.156 118 D CA -2.445 51.548 54.000 -0.012 0.000 0.874 118 D CB 1.884 42.676 40.800 -0.013 0.000 1.034 118 D HN 0.054 nan 8.370 nan 0.000 0.502 119 P HA -0.117 nan 4.420 nan 0.000 0.223 119 P C 0.216 177.517 177.300 0.002 0.000 1.144 119 P CA 0.889 63.989 63.100 -0.001 0.000 0.783 119 P CB 0.342 32.041 31.700 -0.002 0.000 0.771 120 N N -1.049 117.651 118.700 0.000 0.000 2.299 120 N HA 0.023 4.764 4.740 0.002 0.000 0.187 120 N C 0.679 176.191 175.510 0.004 0.000 1.099 120 N CA -0.061 52.990 53.050 0.002 0.000 0.867 120 N CB 0.260 38.747 38.487 -0.001 0.000 0.974 120 N HN 0.194 nan 8.380 nan 0.000 0.477 121 Q N 1.225 121.027 119.800 0.004 0.000 2.487 121 Q HA 0.148 4.489 4.340 0.002 0.000 0.234 121 Q C -1.652 174.352 176.000 0.007 0.000 0.828 121 Q CA -0.546 55.261 55.803 0.006 0.000 0.907 121 Q CB 0.912 29.651 28.738 0.002 0.000 1.462 121 Q HN -0.006 nan 8.270 nan 0.000 0.442 122 K N 3.312 123.722 120.400 0.018 0.000 2.237 122 K HA 0.336 4.657 4.320 0.002 0.000 0.270 122 K C 0.142 176.754 176.600 0.020 0.000 1.015 122 K CA -0.237 56.069 56.287 0.031 0.000 0.949 122 K CB 0.885 33.416 32.500 0.051 0.000 0.976 122 K HN 0.528 nan 8.250 nan 0.000 0.472 123 I N 3.687 124.269 120.570 0.020 0.000 2.618 123 I HA -0.020 4.151 4.170 0.002 0.000 0.284 123 I C 0.124 176.186 176.117 -0.091 0.000 1.146 123 I CA 0.023 61.271 61.300 -0.087 0.000 1.425 123 I CB 0.156 38.066 38.000 -0.150 0.000 1.383 123 I HN 0.260 nan 8.210 nan 0.000 0.562 124 L N 7.244 128.367 121.223 -0.168 0.000 2.309 124 L HA 0.442 4.783 4.340 0.002 0.000 0.282 124 L C -0.970 175.787 176.870 -0.189 0.000 1.036 124 L CA -0.652 54.156 54.840 -0.053 0.000 0.806 124 L CB 0.870 42.929 42.059 0.000 0.000 1.220 124 L HN 0.417 nan 8.230 nan 0.000 0.429 125 Y N 0.312 120.641 120.300 0.047 0.000 2.485 125 Y HA 0.538 5.089 4.550 0.001 0.000 0.345 125 Y C 0.070 176.003 175.900 0.056 0.000 0.998 125 Y CA -0.819 57.313 58.100 0.053 0.000 1.059 125 Y CB 2.472 40.963 38.460 0.052 0.000 1.234 125 Y HN 0.357 nan 8.280 nan 0.000 0.461 126 T N 1.396 116.084 114.554 0.223 0.000 2.949 126 T HA 0.322 4.673 4.350 0.002 0.000 0.300 126 T C -0.994 173.803 174.700 0.161 0.000 0.988 126 T CA -0.836 61.354 62.100 0.150 0.000 0.993 126 T CB 1.182 70.104 68.868 0.090 0.000 0.984 126 T HN 0.488 nan 8.240 nan 0.000 0.442 127 S N 3.845 119.647 115.700 0.169 0.000 2.498 127 S HA 0.648 5.119 4.470 0.002 0.000 0.324 127 S C -0.334 174.379 174.600 0.188 0.000 1.071 127 S CA -0.702 57.624 58.200 0.211 0.000 1.113 127 S CB -0.122 63.227 63.200 0.248 0.000 0.976 127 S HN 0.568 nan 8.310 nan 0.000 0.462 128 I N 6.428 127.067 120.570 0.114 0.000 2.359 128 I HA 0.502 4.673 4.170 0.002 0.000 0.294 128 I C -0.938 175.203 176.117 0.041 0.000 0.987 128 I CA -0.909 60.357 61.300 -0.057 0.000 1.225 128 I CB 1.072 39.036 38.000 -0.059 0.000 1.366 128 I HN 0.680 nan 8.210 nan 0.000 0.466 129 Y N 2.723 123.001 120.300 -0.037 0.000 2.544 129 Y HA 0.683 5.234 4.550 0.002 0.000 0.342 129 Y C -0.620 175.229 175.900 -0.086 0.000 1.062 129 Y CA -1.289 56.785 58.100 -0.042 0.000 1.023 129 Y CB 1.296 39.735 38.460 -0.035 0.000 1.308 129 Y HN 0.403 nan 8.280 nan 0.000 0.457 130 S N 0.575 116.307 115.700 0.053 0.000 2.472 130 S HA 0.367 4.838 4.470 0.002 0.000 0.303 130 S C 0.828 175.445 174.600 0.028 0.000 1.099 130 S CA -0.062 58.114 58.200 -0.040 0.000 1.077 130 S CB 1.065 64.246 63.200 -0.032 0.000 1.031 130 S HN 1.066 nan 8.310 nan 0.000 0.487 131 S N 3.697 119.390 115.700 -0.012 0.000 2.474 131 S HA 0.003 4.474 4.470 0.002 0.000 0.235 131 S C 1.497 176.153 174.600 0.093 0.000 0.997 131 S CA 0.668 58.925 58.200 0.095 0.000 0.949 131 S CB -0.360 62.987 63.200 0.245 0.000 0.766 131 S HN 0.898 nan 8.310 nan 0.000 0.517 132 A N 0.745 123.608 122.820 0.071 0.000 2.275 132 A HA 0.230 4.551 4.320 0.002 0.000 0.212 132 A C 0.734 178.346 177.584 0.047 0.000 1.201 132 A CA 0.130 52.203 52.037 0.059 0.000 0.843 132 A CB -0.189 18.843 19.000 0.053 0.000 0.873 132 A HN 0.447 nan 8.150 nan 0.000 0.492 133 D N 0.205 120.635 120.400 0.050 0.000 2.339 133 D HA 0.312 4.953 4.640 0.002 0.000 0.241 133 D C 0.714 177.013 176.300 -0.001 0.000 1.183 133 D CA -0.176 53.855 54.000 0.050 0.000 0.859 133 D CB 0.599 41.460 40.800 0.102 0.000 1.067 133 D HN 0.066 nan 8.370 nan 0.000 0.484 134 M N 3.665 123.247 119.600 -0.029 0.000 2.337 134 M HA 0.064 4.545 4.480 0.002 0.000 0.256 134 M C 1.310 177.535 176.300 -0.125 0.000 1.075 134 M CA -0.161 55.105 55.300 -0.057 0.000 1.024 134 M CB -0.075 32.509 32.600 -0.026 0.000 1.429 134 M HN 0.346 nan 8.290 nan 0.000 0.497 135 I N -0.123 120.325 120.570 -0.203 0.000 2.233 135 I HA -0.094 4.077 4.170 0.002 0.000 0.243 135 I C 0.928 176.818 176.117 -0.379 0.000 1.093 135 I CA 0.990 62.087 61.300 -0.338 0.000 1.380 135 I CB -0.246 37.398 38.000 -0.594 0.000 1.067 135 I HN -0.140 nan 8.210 nan 0.000 0.413 136 V N 3.249 122.920 119.914 -0.403 0.000 2.325 136 V HA 0.268 4.389 4.120 0.002 0.000 0.280 136 V C 0.059 176.001 176.094 -0.253 0.000 1.016 136 V CA -0.798 61.321 62.300 -0.303 0.000 0.818 136 V CB 1.020 32.709 31.823 -0.222 0.000 1.019 136 V HN 0.108 nan 8.190 nan 0.000 0.434 137 M N 3.345 122.741 119.600 -0.341 0.000 2.251 137 M HA 0.089 4.570 4.480 0.002 0.000 0.343 137 M C 1.450 177.484 176.300 -0.443 0.000 1.245 137 M CA 0.328 55.391 55.300 -0.395 0.000 1.061 137 M CB -0.145 32.072 32.600 -0.638 0.000 1.723 137 M HN 0.518 nan 8.290 nan 0.000 0.449 138 N N 2.332 120.886 118.700 -0.244 0.000 2.192 138 N HA -0.212 4.529 4.740 0.002 0.000 0.188 138 N C 1.284 176.566 175.510 -0.380 0.000 1.013 138 N CA 1.483 54.366 53.050 -0.279 0.000 0.863 138 N CB -0.610 37.818 38.487 -0.098 0.000 0.990 138 N HN 0.744 nan 8.380 nan 0.000 0.430 139 Y N -0.572 119.612 120.300 -0.193 0.000 2.497 139 Y HA 0.109 4.660 4.550 0.002 0.000 0.292 139 Y C 1.759 177.558 175.900 -0.168 0.000 1.137 139 Y CA 0.539 58.533 58.100 -0.177 0.000 1.285 139 Y CB -0.763 37.634 38.460 -0.104 0.000 0.991 139 Y HN -0.035 nan 8.280 nan 0.000 0.556 140 L N -0.549 120.408 121.223 -0.443 0.000 2.446 140 L HA 0.006 4.347 4.340 0.002 0.000 0.219 140 L C 2.002 178.752 176.870 -0.199 0.000 1.116 140 L CA 0.723 55.396 54.840 -0.279 0.000 0.844 140 L CB -0.253 41.585 42.059 -0.368 0.000 0.970 140 L HN 0.190 nan 8.230 nan 0.000 0.457 141 S N -0.997 114.541 115.700 -0.269 0.000 2.456 141 S HA 0.102 4.573 4.470 0.002 0.000 0.224 141 S C 0.838 175.314 174.600 -0.207 0.000 1.035 141 S CA -0.046 58.032 58.200 -0.205 0.000 0.940 141 S CB 0.066 63.153 63.200 -0.187 0.000 0.799 141 S HN 0.294 nan 8.310 nan 0.000 0.508 142 R N 1.352 121.644 120.500 -0.348 0.000 2.522 142 R HA 0.242 4.583 4.340 0.002 0.000 0.284 142 R C -0.841 175.404 176.300 -0.091 0.000 1.032 142 R CA 0.476 56.452 56.100 -0.207 0.000 1.049 142 R CB 0.108 30.282 30.300 -0.210 0.000 0.956 142 R HN 0.257 nan 8.270 nan 0.000 0.422 143 L N 3.078 124.272 121.223 -0.049 0.000 2.356 143 L HA 0.246 4.587 4.340 0.002 0.000 0.277 143 L C -0.596 176.232 176.870 -0.071 0.000 0.996 143 L CA -1.085 53.702 54.840 -0.088 0.000 0.822 143 L CB 2.073 44.035 42.059 -0.161 0.000 1.256 143 L HN 0.463 nan 8.230 nan 0.000 0.413 144 D N 2.997 123.353 120.400 -0.072 0.000 2.412 144 D HA 0.296 4.937 4.640 0.002 0.000 0.257 144 D C 1.097 177.364 176.300 -0.054 0.000 1.217 144 D CA 1.236 55.208 54.000 -0.047 0.000 0.897 144 D CB 1.231 42.006 40.800 -0.041 0.000 1.132 144 D HN 0.853 nan 8.370 nan 0.000 0.493 145 G N 1.175 109.963 108.800 -0.019 0.000 2.213 145 G HA2 -0.138 3.823 3.960 0.002 0.000 0.226 145 G HA3 -0.138 3.823 3.960 0.002 0.000 0.226 145 G C 0.528 175.444 174.900 0.026 0.000 0.992 145 G CA 0.124 45.224 45.100 -0.001 0.000 0.632 145 G HN 0.838 nan 8.290 nan 0.000 0.511 146 A N -0.046 122.784 122.820 0.016 0.000 2.246 146 A HA 0.790 5.111 4.320 0.002 0.000 0.291 146 A C 0.727 178.369 177.584 0.097 0.000 1.103 146 A CA 0.245 52.331 52.037 0.081 0.000 0.844 146 A CB 0.432 19.470 19.000 0.064 0.000 1.136 146 A HN 0.646 nan 8.150 nan 0.000 0.500 147 R N 1.550 122.123 120.500 0.122 0.000 2.308 147 R HA 0.103 4.444 4.340 0.002 0.000 0.325 147 R C -1.151 175.213 176.300 0.107 0.000 1.161 147 R CA -0.286 55.871 56.100 0.096 0.000 1.022 147 R CB -0.274 30.077 30.300 0.085 0.000 1.091 147 R HN 0.691 nan 8.270 nan 0.000 0.497 148 N N 3.792 122.564 118.700 0.120 0.000 2.414 148 N HA 0.142 4.883 4.740 0.002 0.000 0.256 148 N C -0.971 174.575 175.510 0.060 0.000 1.029 148 N CA -0.169 53.000 53.050 0.198 0.000 0.948 148 N CB 2.068 40.724 38.487 0.281 0.000 1.102 148 N HN 0.231 nan 8.380 nan 0.000 0.496 149 V N 2.419 122.253 119.914 -0.134 0.000 2.378 149 V HA 0.196 4.317 4.120 0.002 0.000 0.288 149 V C 0.182 175.822 176.094 -0.756 0.000 1.016 149 V CA -0.826 61.292 62.300 -0.303 0.000 0.840 149 V CB 1.454 33.166 31.823 -0.186 0.000 0.994 149 V HN 0.524 nan 8.190 nan 0.000 0.431 150 Q N 5.282 124.721 119.800 -0.602 0.000 2.274 150 Q HA 0.687 5.028 4.340 0.002 0.000 0.256 150 Q C -0.632 175.071 176.000 -0.495 0.000 0.927 150 Q CA -0.122 55.283 55.803 -0.663 0.000 0.939 150 Q CB 1.303 29.896 28.738 -0.241 0.000 1.201 150 Q HN 0.833 nan 8.270 nan 0.000 0.426 151 I N -0.474 119.761 120.570 -0.558 0.000 3.206 151 I HA 0.706 4.877 4.170 0.002 0.000 0.313 151 I C -0.997 174.714 176.117 -0.675 0.000 1.103 151 I CA -1.239 59.789 61.300 -0.454 0.000 0.985 151 I CB 2.148 40.004 38.000 -0.241 0.000 1.240 151 I HN 0.658 nan 8.210 nan 0.000 0.464 152 H N -0.325 118.722 119.070 -0.038 0.000 2.946 152 H HA 0.649 5.206 4.556 0.001 0.000 0.365 152 H C 0.422 175.740 175.328 -0.016 0.000 1.197 152 H CA -0.119 55.920 56.048 -0.015 0.000 1.131 152 H CB 1.846 31.605 29.762 -0.005 0.000 1.849 152 H HN 1.054 nan 8.280 nan 0.000 0.555 153 G N -0.128 108.749 108.800 0.128 0.000 2.168 153 G HA2 -0.254 3.707 3.960 0.002 0.000 0.263 153 G HA3 -0.254 3.707 3.960 0.002 0.000 0.263 153 G C -0.394 174.521 174.900 0.025 0.000 0.977 153 G CA 0.545 45.684 45.100 0.065 0.000 0.659 153 G HN 0.470 nan 8.290 nan 0.000 0.533 154 V N 0.347 120.263 119.914 0.003 0.000 2.555 154 V HA 0.802 4.923 4.120 0.002 0.000 0.302 154 V C 1.086 177.167 176.094 -0.022 0.000 1.038 154 V CA -0.266 62.014 62.300 -0.034 0.000 0.887 154 V CB 1.597 33.371 31.823 -0.080 0.000 0.991 154 V HN 0.656 nan 8.190 nan 0.000 0.434 155 G N 0.436 109.217 108.800 -0.031 0.000 2.562 155 G HA2 0.263 4.224 3.960 0.002 0.000 0.275 155 G HA3 0.263 4.224 3.960 0.002 0.000 0.275 155 G C 0.609 175.518 174.900 0.016 0.000 1.196 155 G CA 0.003 45.109 45.100 0.009 0.000 0.908 155 G HN 0.891 nan 8.290 nan 0.000 0.524 156 H N 0.055 119.113 119.070 -0.020 0.000 2.290 156 H HA -0.078 4.479 4.556 0.002 0.000 0.298 156 H C 2.404 177.771 175.328 0.065 0.000 1.087 156 H CA 2.047 58.108 56.048 0.022 0.000 1.291 156 H CB -0.047 29.720 29.762 0.008 0.000 1.369 156 H HN 0.338 nan 8.280 nan 0.000 0.492 157 I N -0.526 120.028 120.570 -0.026 0.000 2.439 157 I HA -0.094 4.077 4.170 0.002 0.000 0.251 157 I C 2.575 178.423 176.117 -0.448 0.000 1.139 157 I CA 0.928 62.141 61.300 -0.145 0.000 1.438 157 I CB -0.446 37.560 38.000 0.010 0.000 1.085 157 I HN 0.410 nan 8.210 nan 0.000 0.427 158 G N 1.120 109.628 108.800 -0.487 0.000 2.535 158 G HA2 -0.160 3.801 3.960 0.002 0.000 0.218 158 G HA3 -0.160 3.801 3.960 0.002 0.000 0.218 158 G C 1.645 176.050 174.900 -0.825 0.000 1.122 158 G CA 0.232 44.742 45.100 -0.984 0.000 0.769 158 G HN 0.303 nan 8.290 nan 0.000 0.549 159 L N -0.307 120.608 121.223 -0.514 0.000 2.265 159 L HA 0.044 4.385 4.340 0.002 0.000 0.215 159 L C 2.474 179.065 176.870 -0.464 0.000 1.117 159 L CA 0.346 54.955 54.840 -0.384 0.000 0.782 159 L CB -0.170 41.750 42.059 -0.231 0.000 0.914 159 L HN 0.219 nan 8.230 nan 0.000 0.441 160 L N -0.925 119.916 121.223 -0.636 0.000 2.492 160 L HA -0.103 4.238 4.340 0.002 0.000 0.223 160 L C 0.424 177.155 176.870 -0.232 0.000 1.132 160 L CA 0.388 54.935 54.840 -0.488 0.000 0.850 160 L CB -0.022 41.722 42.059 -0.525 0.000 0.966 160 L HN 0.372 nan 8.230 nan 0.000 0.454 161 Y N -2.704 117.488 120.300 -0.181 0.000 2.624 161 Y HA 0.516 5.067 4.550 0.002 0.000 0.302 161 Y C -0.193 175.635 175.900 -0.120 0.000 0.939 161 Y CA -1.186 56.834 58.100 -0.133 0.000 1.116 161 Y CB -0.377 38.020 38.460 -0.104 0.000 1.173 161 Y HN -0.114 nan 8.280 nan 0.000 0.631 162 S N 0.680 116.301 115.700 -0.131 0.000 2.478 162 S HA 0.403 4.874 4.470 0.002 0.000 0.312 162 S C 1.035 175.543 174.600 -0.153 0.000 1.094 162 S CA 0.112 58.238 58.200 -0.123 0.000 1.081 162 S CB 1.222 64.317 63.200 -0.175 0.000 1.007 162 S HN 0.636 nan 8.310 nan 0.000 0.475 163 S N 4.147 119.779 115.700 -0.114 0.000 2.402 163 S HA -0.162 4.309 4.470 0.002 0.000 0.229 163 S C 1.755 176.250 174.600 -0.175 0.000 1.021 163 S CA 1.212 59.317 58.200 -0.158 0.000 0.974 163 S CB -0.637 62.522 63.200 -0.068 0.000 0.800 163 S HN 0.748 nan 8.310 nan 0.000 0.484 164 Q N 1.590 121.317 119.800 -0.122 0.000 2.050 164 Q HA -0.019 4.322 4.340 0.002 0.000 0.202 164 Q C 2.072 177.987 176.000 -0.142 0.000 0.980 164 Q CA 2.024 57.764 55.803 -0.105 0.000 0.840 164 Q CB -0.884 27.807 28.738 -0.080 0.000 0.898 164 Q HN 0.430 nan 8.270 nan 0.000 0.424 165 V N 1.395 121.210 119.914 -0.166 0.000 2.343 165 V HA -0.283 3.838 4.120 0.002 0.000 0.247 165 V C 1.980 177.937 176.094 -0.227 0.000 1.051 165 V CA 1.972 64.168 62.300 -0.173 0.000 1.036 165 V CB -0.840 30.878 31.823 -0.175 0.000 0.654 165 V HN 0.438 nan 8.190 nan 0.000 0.451 166 N N 0.893 119.370 118.700 -0.371 0.000 2.061 166 N HA -0.172 4.569 4.740 0.002 0.000 0.193 166 N C 2.181 177.381 175.510 -0.516 0.000 1.030 166 N CA 2.013 54.642 53.050 -0.703 0.000 0.856 166 N CB -0.631 37.009 38.487 -1.410 0.000 1.023 166 N HN 0.663 nan 8.380 nan 0.000 0.424 167 S N 0.589 116.106 115.700 -0.306 0.000 2.399 167 S HA -0.049 4.422 4.470 0.002 0.000 0.231 167 S C 2.077 176.677 174.600 -0.000 0.000 1.022 167 S CA 0.725 58.901 58.200 -0.040 0.000 0.983 167 S CB -0.595 62.597 63.200 -0.013 0.000 0.803 167 S HN 0.270 nan 8.310 nan 0.000 0.480 168 L N 0.368 121.559 121.223 -0.053 0.000 2.179 168 L HA 0.156 4.497 4.340 0.002 0.000 0.208 168 L C 2.531 179.395 176.870 -0.011 0.000 1.096 168 L CA 0.759 55.584 54.840 -0.025 0.000 0.779 168 L CB -0.448 41.580 42.059 -0.051 0.000 0.922 168 L HN 0.304 nan 8.230 nan 0.000 0.443 169 I N 0.048 120.592 120.570 -0.044 0.000 2.252 169 I HA -0.307 3.864 4.170 0.002 0.000 0.245 169 I C 2.704 178.803 176.117 -0.031 0.000 1.102 169 I CA 1.306 62.579 61.300 -0.045 0.000 1.385 169 I CB -0.252 37.697 38.000 -0.085 0.000 1.064 169 I HN 0.250 nan 8.210 nan 0.000 0.414 170 K N 1.338 121.758 120.400 0.033 0.000 2.032 170 K HA -0.229 4.092 4.320 0.002 0.000 0.209 170 K C 1.916 178.621 176.600 0.174 0.000 1.048 170 K CA 1.719 58.062 56.287 0.094 0.000 0.927 170 K CB -0.047 32.608 32.500 0.258 0.000 0.712 170 K HN 0.330 nan 8.250 nan 0.000 0.441 171 E N -0.588 119.689 120.200 0.128 0.000 2.077 171 E HA -0.148 4.203 4.350 0.002 0.000 0.193 171 E C 2.016 178.683 176.600 0.111 0.000 0.989 171 E CA 1.100 57.571 56.400 0.119 0.000 0.800 171 E CB -0.173 29.575 29.700 0.080 0.000 0.746 171 E HN 0.571 nan 8.360 nan 0.000 0.452 172 G N 1.267 110.117 108.800 0.083 0.000 2.404 172 G HA2 -0.213 3.748 3.960 0.002 0.000 0.215 172 G HA3 -0.213 3.748 3.960 0.002 0.000 0.215 172 G C 1.548 176.507 174.900 0.099 0.000 1.174 172 G CA 0.306 45.451 45.100 0.075 0.000 0.780 172 G HN 0.092 nan 8.290 nan 0.000 0.537 173 L N 0.098 121.393 121.223 0.120 0.000 2.362 173 L HA 0.021 4.362 4.340 0.002 0.000 0.219 173 L C 1.878 178.937 176.870 0.315 0.000 1.134 173 L CA 0.602 55.566 54.840 0.205 0.000 0.807 173 L CB -0.249 41.924 42.059 0.189 0.000 0.927 173 L HN 0.255 nan 8.230 nan 0.000 0.447 174 N N -0.332 118.540 118.700 0.287 0.000 2.314 174 N HA 0.093 4.834 4.740 0.002 0.000 0.200 174 N C 1.007 176.605 175.510 0.147 0.000 1.135 174 N CA 0.424 53.621 53.050 0.245 0.000 0.835 174 N CB 0.514 39.147 38.487 0.244 0.000 0.989 174 N HN 0.355 nan 8.380 nan 0.000 0.478 175 G N 0.008 108.882 108.800 0.125 0.000 2.141 175 G HA2 -0.236 3.725 3.960 0.002 0.000 0.242 175 G HA3 -0.236 3.725 3.960 0.002 0.000 0.242 175 G C 0.810 175.754 174.900 0.073 0.000 0.982 175 G CA -0.004 45.146 45.100 0.083 0.000 0.662 175 G HN 0.441 nan 8.290 nan 0.000 0.527 176 G N 0.204 109.053 108.800 0.082 0.000 2.848 176 G HA2 0.471 4.432 3.960 0.002 0.000 0.208 176 G HA3 0.471 4.432 3.960 0.002 0.000 0.208 176 G C 1.075 176.016 174.900 0.068 0.000 1.152 176 G CA 1.092 46.235 45.100 0.071 0.000 0.789 176 G HN 1.182 nan 8.290 nan 0.000 0.531 177 G N -0.857 107.985 108.800 0.070 0.000 2.588 177 G HA2 0.531 4.492 3.960 0.002 0.000 0.278 177 G HA3 0.531 4.492 3.960 0.002 0.000 0.278 177 G C -0.331 174.622 174.900 0.088 0.000 1.307 177 G CA -0.411 44.738 45.100 0.082 0.000 1.016 177 G HN 0.398 nan 8.290 nan 0.000 0.503 178 Q N -1.256 118.615 119.800 0.119 0.000 2.553 178 Q HA 0.453 4.794 4.340 0.002 0.000 0.293 178 Q C -1.381 174.714 176.000 0.159 0.000 1.038 178 Q CA -0.954 54.916 55.803 0.112 0.000 0.777 178 Q CB 2.436 31.227 28.738 0.088 0.000 1.487 178 Q HN 0.463 nan 8.270 nan 0.000 0.426 179 N N 0.439 119.214 118.700 0.124 0.000 2.932 179 N HA 0.035 4.776 4.740 0.002 0.000 0.242 179 N C -0.788 174.768 175.510 0.077 0.000 1.351 179 N CA 0.099 53.228 53.050 0.131 0.000 0.785 179 N CB 1.211 39.809 38.487 0.184 0.000 1.501 179 N HN 0.716 nan 8.380 nan 0.000 0.584 180 T N -1.377 113.209 114.554 0.055 0.000 3.252 180 T HA 0.196 4.547 4.350 0.002 0.000 0.250 180 T C 0.625 175.341 174.700 0.028 0.000 1.123 180 T CA 0.090 62.212 62.100 0.038 0.000 1.006 180 T CB -0.037 68.850 68.868 0.031 0.000 0.992 180 T HN 0.203 nan 8.240 nan 0.000 0.547 181 N N 0.000 118.718 118.700 0.030 0.000 1.763 181 N HA 0.000 4.741 4.740 0.002 0.000 0.220 181 N CA 0.000 53.062 53.050 0.020 0.000 0.885 181 N CB 0.000 38.493 38.487 0.011 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667