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 1oqw_1_B DATA FIRST_RESID 1 DATA SEQUENCE FTLIELMIVV AIIGILAAIA IPQYQNYVAR SEGASALASV NPLKTTVEEA DATA SEQUENCE LSRGWSVKSG TGTEDATKKE VPLGVAADAN KLGTIALKPD PADGTADITL DATA SEQUENCE TFTMGGAGPK NKGKIITLTR TAADGLWKcT SDQDEQFIPK GcSR 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.799 175.800 -0.002 0.000 0.967 1 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 1 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 2 T N -1.294 113.368 114.554 0.179 0.000 2.698 2 T HA 0.283 4.633 4.350 0.000 0.000 0.295 2 T C 1.168 175.935 174.700 0.111 0.000 1.007 2 T CA -0.576 61.590 62.100 0.109 0.000 0.980 2 T CB 0.914 69.819 68.868 0.062 0.000 1.036 2 T HN 0.401 nan 8.240 nan 0.000 0.526 3 L N 0.328 121.590 121.223 0.065 0.000 2.141 3 L HA 0.104 4.444 4.340 0.000 0.000 0.209 3 L C 2.164 179.063 176.870 0.047 0.000 1.094 3 L CA 1.270 56.138 54.840 0.045 0.000 0.763 3 L CB -0.949 41.127 42.059 0.028 0.000 0.908 3 L HN 0.772 nan 8.230 nan 0.000 0.437 4 I N -0.688 119.913 120.570 0.051 0.000 2.439 4 I HA -0.200 3.970 4.170 0.000 0.000 0.251 4 I C 2.054 178.212 176.117 0.070 0.000 1.139 4 I CA 1.314 62.642 61.300 0.047 0.000 1.438 4 I CB -0.351 37.670 38.000 0.035 0.000 1.085 4 I HN 0.448 nan 8.210 nan 0.000 0.427 5 E N 0.456 120.723 120.200 0.112 0.000 2.106 5 E HA -0.210 4.140 4.350 0.000 0.000 0.192 5 E C 2.171 178.887 176.600 0.194 0.000 0.984 5 E CA 0.748 57.259 56.400 0.184 0.000 0.806 5 E CB -0.013 29.866 29.700 0.298 0.000 0.750 5 E HN 0.345 nan 8.360 nan 0.000 0.458 6 L N 0.602 121.899 121.223 0.124 0.000 2.141 6 L HA -0.095 4.245 4.340 0.000 0.000 0.209 6 L C 2.134 179.008 176.870 0.005 0.000 1.094 6 L CA 1.454 56.296 54.840 0.003 0.000 0.763 6 L CB -0.489 41.538 42.059 -0.053 0.000 0.908 6 L HN 0.282 nan 8.230 nan 0.000 0.437 7 M N -0.978 118.637 119.600 0.024 0.000 2.117 7 M HA -0.242 4.238 4.480 0.000 0.000 0.262 7 M C 2.188 178.501 176.300 0.022 0.000 1.065 7 M CA 1.686 56.995 55.300 0.016 0.000 1.114 7 M CB -0.247 32.364 32.600 0.018 0.000 1.361 7 M HN 0.161 nan 8.290 nan 0.000 0.408 8 I N -0.562 120.033 120.570 0.041 0.000 2.252 8 I HA -0.237 3.933 4.170 0.000 0.000 0.245 8 I C 2.310 178.453 176.117 0.043 0.000 1.102 8 I CA 1.005 62.331 61.300 0.043 0.000 1.385 8 I CB -0.451 37.582 38.000 0.056 0.000 1.064 8 I HN 0.076 nan 8.210 nan 0.000 0.414 9 V N 0.604 120.552 119.914 0.056 0.000 2.295 9 V HA -0.242 3.878 4.120 0.000 0.000 0.246 9 V C 2.492 178.590 176.094 0.007 0.000 1.049 9 V CA 1.622 63.946 62.300 0.041 0.000 1.024 9 V CB -0.524 31.315 31.823 0.026 0.000 0.648 9 V HN 0.236 nan 8.190 nan 0.000 0.447 10 V N 0.392 120.302 119.914 -0.008 0.000 2.392 10 V HA -0.280 3.840 4.120 0.000 0.000 0.249 10 V C 2.708 178.800 176.094 -0.004 0.000 1.059 10 V CA 2.022 64.313 62.300 -0.015 0.000 1.051 10 V CB -1.221 30.590 31.823 -0.019 0.000 0.658 10 V HN 0.567 nan 8.190 nan 0.000 0.455 11 A N 0.878 123.701 122.820 0.004 0.000 1.902 11 A HA -0.201 4.119 4.320 0.000 0.000 0.217 11 A C 2.147 179.735 177.584 0.008 0.000 1.181 11 A CA 2.176 54.217 52.037 0.007 0.000 0.623 11 A CB -0.581 18.426 19.000 0.012 0.000 0.818 11 A HN 0.700 nan 8.150 nan 0.000 0.443 12 I N -1.899 118.678 120.570 0.012 0.000 2.353 12 I HA -0.097 4.073 4.170 0.000 0.000 0.248 12 I C 1.978 178.098 176.117 0.006 0.000 1.119 12 I CA 1.281 62.588 61.300 0.012 0.000 1.417 12 I CB -0.346 37.665 38.000 0.018 0.000 1.078 12 I HN 0.295 nan 8.210 nan 0.000 0.421 13 I N 1.903 122.474 120.570 0.002 0.000 2.394 13 I HA -0.110 4.060 4.170 0.000 0.000 0.251 13 I C 2.181 178.295 176.117 -0.006 0.000 1.136 13 I CA 1.822 63.119 61.300 -0.005 0.000 1.425 13 I CB -1.316 36.676 38.000 -0.012 0.000 1.079 13 I HN 0.415 nan 8.210 nan 0.000 0.425 14 G N 1.324 110.122 108.800 -0.003 0.000 2.394 14 G HA2 -0.162 3.798 3.960 0.000 0.000 0.215 14 G HA3 -0.162 3.798 3.960 0.000 0.000 0.215 14 G C 1.741 176.642 174.900 0.002 0.000 1.165 14 G CA 0.677 45.776 45.100 -0.002 0.000 0.784 14 G HN 0.446 nan 8.290 nan 0.000 0.535 15 I N 0.019 120.591 120.570 0.004 0.000 2.202 15 I HA -0.106 4.064 4.170 0.000 0.000 0.242 15 I C 2.564 178.685 176.117 0.007 0.000 1.091 15 I CA 0.459 61.763 61.300 0.007 0.000 1.368 15 I CB -0.196 37.809 38.000 0.008 0.000 1.058 15 I HN 0.075 nan 8.210 nan 0.000 0.410 16 L N 0.884 122.109 121.223 0.005 0.000 2.042 16 L HA -0.189 4.151 4.340 0.000 0.000 0.210 16 L C 2.679 179.551 176.870 0.003 0.000 1.076 16 L CA 2.183 57.026 54.840 0.003 0.000 0.749 16 L CB -1.096 40.963 42.059 -0.001 0.000 0.893 16 L HN 0.204 nan 8.230 nan 0.000 0.432 17 A N -0.957 121.862 122.820 -0.001 0.000 1.969 17 A HA -0.060 4.260 4.320 0.000 0.000 0.218 17 A C 2.438 180.028 177.584 0.009 0.000 1.169 17 A CA 1.410 53.445 52.037 -0.003 0.000 0.635 17 A CB -0.795 18.199 19.000 -0.010 0.000 0.810 17 A HN 0.372 nan 8.150 nan 0.000 0.445 18 A N -0.466 122.361 122.820 0.012 0.000 2.067 18 A HA 0.034 4.354 4.320 0.000 0.000 0.219 18 A C 1.987 179.586 177.584 0.025 0.000 1.158 18 A CA 1.417 53.464 52.037 0.018 0.000 0.661 18 A CB -0.431 18.578 19.000 0.015 0.000 0.801 18 A HN 0.519 nan 8.150 nan 0.000 0.452 19 I N -1.473 119.111 120.570 0.023 0.000 2.810 19 I HA -0.012 4.158 4.170 0.000 0.000 0.262 19 I C 2.797 178.937 176.117 0.038 0.000 1.131 19 I CA 0.763 62.081 61.300 0.029 0.000 1.453 19 I CB -0.186 37.827 38.000 0.022 0.000 1.161 19 I HN 0.278 nan 8.210 nan 0.000 0.444 20 A N 1.450 124.289 122.820 0.032 0.000 1.897 20 A HA -0.104 4.216 4.320 0.000 0.000 0.215 20 A C 2.205 179.834 177.584 0.075 0.000 1.181 20 A CA 1.054 53.115 52.037 0.041 0.000 0.620 20 A CB -0.460 18.547 19.000 0.012 0.000 0.821 20 A HN 0.225 nan 8.150 nan 0.000 0.443 21 I N 0.358 120.965 120.570 0.061 0.000 2.118 21 I HA -0.181 3.989 4.170 0.000 0.000 0.241 21 I C -0.390 175.814 176.117 0.145 0.000 1.070 21 I CA 1.605 62.962 61.300 0.096 0.000 1.327 21 I CB -2.543 35.492 38.000 0.059 0.000 1.034 21 I HN 0.163 nan 8.210 nan 0.000 0.405 22 P HA -0.167 nan 4.420 nan 0.000 0.218 22 P C 1.804 179.176 177.300 0.121 0.000 1.148 22 P CA 1.268 64.430 63.100 0.103 0.000 0.822 22 P CB 0.032 31.778 31.700 0.077 0.000 0.784 23 Q N -1.665 118.210 119.800 0.124 0.000 2.123 23 Q HA -0.174 4.166 4.340 0.000 0.000 0.199 23 Q C 2.003 178.106 176.000 0.172 0.000 0.966 23 Q CA 1.434 57.315 55.803 0.130 0.000 0.845 23 Q CB -1.253 27.546 28.738 0.101 0.000 0.907 23 Q HN 0.249 nan 8.270 nan 0.000 0.439 24 Y N 0.657 120.996 120.300 0.065 0.000 2.200 24 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 24 Y C 1.853 177.828 175.900 0.125 0.000 1.137 24 Y CA 1.972 60.123 58.100 0.084 0.000 1.163 24 Y CB -0.070 38.414 38.460 0.040 0.000 0.988 24 Y HN 0.193 nan 8.280 nan 0.000 0.518 25 Q N 0.063 119.899 119.800 0.060 0.000 2.124 25 Q HA -0.211 4.129 4.340 0.000 0.000 0.202 25 Q C 1.924 177.861 176.000 -0.105 0.000 0.977 25 Q CA 1.881 57.649 55.803 -0.058 0.000 0.850 25 Q CB -0.384 28.379 28.738 0.041 0.000 0.901 25 Q HN 0.672 nan 8.270 nan 0.000 0.429 26 N N -0.294 118.419 118.700 0.022 0.000 2.142 26 N HA -0.178 4.562 4.740 0.000 0.000 0.186 26 N C 1.657 177.186 175.510 0.032 0.000 1.023 26 N CA 0.847 53.956 53.050 0.098 0.000 0.852 26 N CB -0.124 38.496 38.487 0.221 0.000 0.998 26 N HN 0.251 nan 8.380 nan 0.000 0.424 27 Y N 1.707 121.949 120.300 -0.097 0.000 2.242 27 Y HA -0.143 4.407 4.550 -0.000 0.000 0.291 27 Y C 2.013 177.781 175.900 -0.219 0.000 1.137 27 Y CA 0.958 58.986 58.100 -0.120 0.000 1.181 27 Y CB -0.255 38.141 38.460 -0.108 0.000 0.989 27 Y HN -0.196 nan 8.280 nan 0.000 0.527 28 V N 0.717 120.402 119.914 -0.382 0.000 2.358 28 V HA -0.298 3.822 4.120 0.000 0.000 0.246 28 V C 2.713 178.545 176.094 -0.437 0.000 1.047 28 V CA 1.710 63.729 62.300 -0.468 0.000 1.035 28 V CB -1.528 30.034 31.823 -0.435 0.000 0.658 28 V HN 0.587 nan 8.190 nan 0.000 0.452 29 A N 0.065 122.608 122.820 -0.461 0.000 1.902 29 A HA -0.211 4.109 4.320 0.000 0.000 0.217 29 A C 2.393 179.691 177.584 -0.477 0.000 1.181 29 A CA 1.707 53.362 52.037 -0.637 0.000 0.623 29 A CB -0.469 17.746 19.000 -1.308 0.000 0.818 29 A HN 0.498 nan 8.150 nan 0.000 0.443 30 R N -0.288 120.028 120.500 -0.307 0.000 2.096 30 R HA -0.064 4.276 4.340 0.000 0.000 0.235 30 R C 2.427 178.581 176.300 -0.243 0.000 1.127 30 R CA 1.510 57.529 56.100 -0.134 0.000 0.968 30 R CB -0.415 29.856 30.300 -0.049 0.000 0.861 30 R HN 0.496 nan 8.270 nan 0.000 0.440 31 S N 0.983 116.436 115.700 -0.412 0.000 2.402 31 S HA -0.121 4.349 4.470 0.000 0.000 0.229 31 S C 1.643 176.079 174.600 -0.273 0.000 1.021 31 S CA 1.152 59.117 58.200 -0.390 0.000 0.974 31 S CB -0.043 62.826 63.200 -0.551 0.000 0.800 31 S HN 0.393 nan 8.310 nan 0.000 0.484 32 E N 0.795 120.835 120.200 -0.267 0.000 2.072 32 E HA -0.070 4.280 4.350 0.000 0.000 0.191 32 E C 2.429 178.907 176.600 -0.203 0.000 0.985 32 E CA 0.878 57.147 56.400 -0.217 0.000 0.801 32 E CB -0.429 29.149 29.700 -0.203 0.000 0.750 32 E HN 0.552 nan 8.360 nan 0.000 0.452 33 G N 1.343 110.042 108.800 -0.168 0.000 2.440 33 G HA2 -0.276 3.684 3.960 0.000 0.000 0.218 33 G HA3 -0.276 3.684 3.960 0.000 0.000 0.218 33 G C 1.700 176.514 174.900 -0.144 0.000 1.154 33 G CA 0.922 45.951 45.100 -0.119 0.000 0.767 33 G HN 0.342 nan 8.290 nan 0.000 0.552 34 A N 0.415 123.146 122.820 -0.149 0.000 1.930 34 A HA 0.025 4.345 4.320 0.000 0.000 0.217 34 A C 2.629 180.106 177.584 -0.179 0.000 1.175 34 A CA 2.242 54.195 52.037 -0.141 0.000 0.627 34 A CB -0.721 18.202 19.000 -0.128 0.000 0.815 34 A HN 0.422 nan 8.150 nan 0.000 0.443 35 S N -0.489 115.079 115.700 -0.220 0.000 2.368 35 S HA 0.009 4.479 4.470 0.000 0.000 0.224 35 S C 2.194 176.535 174.600 -0.432 0.000 1.029 35 S CA 1.450 59.493 58.200 -0.261 0.000 0.988 35 S CB -0.471 62.587 63.200 -0.237 0.000 0.838 35 S HN 0.782 nan 8.310 nan 0.000 0.462 36 A N 1.604 124.084 122.820 -0.566 0.000 1.883 36 A HA -0.045 4.275 4.320 0.000 0.000 0.217 36 A C 2.169 179.431 177.584 -0.537 0.000 1.186 36 A CA 1.793 53.236 52.037 -0.990 0.000 0.624 36 A CB -1.037 17.584 19.000 -0.633 0.000 0.822 36 A HN 0.590 nan 8.150 nan 0.000 0.444 37 L N -0.240 120.821 121.223 -0.270 0.000 2.083 37 L HA -0.020 4.320 4.340 0.000 0.000 0.209 37 L C 2.518 179.310 176.870 -0.130 0.000 1.083 37 L CA 2.249 57.005 54.840 -0.140 0.000 0.752 37 L CB -0.718 41.284 42.059 -0.095 0.000 0.899 37 L HN 0.319 nan 8.230 nan 0.000 0.433 38 A N -1.792 120.934 122.820 -0.156 0.000 2.121 38 A HA -0.092 4.228 4.320 0.000 0.000 0.218 38 A C 2.335 179.860 177.584 -0.098 0.000 1.154 38 A CA 1.532 53.499 52.037 -0.117 0.000 0.679 38 A CB -0.637 18.295 19.000 -0.113 0.000 0.795 38 A HN 0.520 nan 8.150 nan 0.000 0.458 39 S N -0.945 114.683 115.700 -0.120 0.000 2.470 39 S HA -0.028 4.442 4.470 0.000 0.000 0.225 39 S C 1.734 176.363 174.600 0.047 0.000 1.006 39 S CA 1.311 59.499 58.200 -0.019 0.000 0.934 39 S CB 0.000 63.219 63.200 0.031 0.000 0.778 39 S HN 0.762 nan 8.310 nan 0.000 0.517 40 V N -0.978 118.953 119.914 0.028 0.000 3.379 40 V HA 0.272 4.392 4.120 0.000 0.000 0.249 40 V C 1.697 177.756 176.094 -0.058 0.000 1.184 40 V CA 0.601 62.919 62.300 0.030 0.000 1.106 40 V CB -0.926 30.948 31.823 0.086 0.000 0.826 40 V HN 0.198 nan 8.190 nan 0.000 0.465 41 N N 2.186 120.834 118.700 -0.086 0.000 2.060 41 N HA -0.099 4.641 4.740 0.000 0.000 0.195 41 N C -0.532 174.876 175.510 -0.169 0.000 1.028 41 N CA 2.713 55.675 53.050 -0.146 0.000 0.861 41 N CB -1.187 37.230 38.487 -0.118 0.000 1.029 41 N HN 0.397 nan 8.380 nan 0.000 0.428 42 P HA -0.069 nan 4.420 nan 0.000 0.220 42 P C 0.986 178.223 177.300 -0.105 0.000 1.148 42 P CA 0.892 63.932 63.100 -0.100 0.000 0.803 42 P CB -0.005 31.658 31.700 -0.062 0.000 0.782 43 L N -0.967 120.199 121.223 -0.096 0.000 2.362 43 L HA -0.093 4.247 4.340 0.000 0.000 0.219 43 L C 2.135 178.931 176.870 -0.123 0.000 1.134 43 L CA 1.106 55.904 54.840 -0.069 0.000 0.807 43 L CB -0.723 41.325 42.059 -0.018 0.000 0.927 43 L HN 0.017 nan 8.230 nan 0.000 0.447 44 K N -0.171 120.049 120.400 -0.300 0.000 2.057 44 K HA -0.126 4.194 4.320 0.000 0.000 0.207 44 K C 2.093 178.555 176.600 -0.230 0.000 1.049 44 K CA 1.721 57.674 56.287 -0.557 0.000 0.931 44 K CB -0.262 31.620 32.500 -1.030 0.000 0.714 44 K HN 0.240 nan 8.250 nan 0.000 0.440 45 T N 0.723 115.174 114.554 -0.170 0.000 2.788 45 T HA -0.112 4.238 4.350 0.000 0.000 0.268 45 T C 1.881 176.569 174.700 -0.020 0.000 1.044 45 T CA 1.683 63.737 62.100 -0.077 0.000 1.139 45 T CB -0.293 68.530 68.868 -0.075 0.000 0.867 45 T HN 0.274 nan 8.240 nan 0.000 0.454 46 T N 1.768 116.311 114.554 -0.018 0.000 2.788 46 T HA -0.064 4.286 4.350 0.000 0.000 0.268 46 T C 2.163 176.896 174.700 0.055 0.000 1.044 46 T CA 0.834 62.941 62.100 0.012 0.000 1.139 46 T CB -0.451 68.425 68.868 0.014 0.000 0.867 46 T HN 0.162 nan 8.240 nan 0.000 0.454 47 V N 1.519 121.491 119.914 0.097 0.000 2.270 47 V HA -0.114 4.006 4.120 0.000 0.000 0.245 47 V C 2.715 178.914 176.094 0.176 0.000 1.043 47 V CA 1.476 63.882 62.300 0.177 0.000 1.014 47 V CB -0.480 31.543 31.823 0.333 0.000 0.645 47 V HN 0.363 nan 8.190 nan 0.000 0.447 48 E N 0.097 120.411 120.200 0.190 0.000 2.085 48 E HA -0.262 4.088 4.350 0.000 0.000 0.194 48 E C 2.213 178.867 176.600 0.090 0.000 0.994 48 E CA 1.481 57.979 56.400 0.164 0.000 0.801 48 E CB -0.242 29.552 29.700 0.156 0.000 0.743 48 E HN 0.675 nan 8.360 nan 0.000 0.453 49 E N 0.147 120.378 120.200 0.052 0.000 2.110 49 E HA -0.135 4.215 4.350 0.000 0.000 0.193 49 E C 1.948 178.551 176.600 0.004 0.000 0.988 49 E CA 0.931 57.338 56.400 0.011 0.000 0.804 49 E CB -0.020 29.670 29.700 -0.017 0.000 0.745 49 E HN 0.221 nan 8.360 nan 0.000 0.458 50 A N 0.778 123.620 122.820 0.038 0.000 1.873 50 A HA -0.145 4.175 4.320 0.000 0.000 0.215 50 A C 2.115 179.767 177.584 0.114 0.000 1.186 50 A CA 0.958 53.036 52.037 0.069 0.000 0.616 50 A CB -0.582 18.493 19.000 0.125 0.000 0.823 50 A HN 0.175 nan 8.150 nan 0.000 0.442 51 L N 0.623 121.912 121.223 0.109 0.000 2.191 51 L HA -0.153 4.187 4.340 0.000 0.000 0.212 51 L C 2.836 179.757 176.870 0.085 0.000 1.103 51 L CA 1.484 56.387 54.840 0.104 0.000 0.769 51 L CB -0.541 41.572 42.059 0.090 0.000 0.908 51 L HN 0.618 nan 8.230 nan 0.000 0.438 52 S N -0.232 115.506 115.700 0.062 0.000 2.481 52 S HA -0.100 4.370 4.470 0.000 0.000 0.231 52 S C 1.915 176.537 174.600 0.037 0.000 0.996 52 S CA 0.383 58.609 58.200 0.043 0.000 0.942 52 S CB -0.144 63.071 63.200 0.025 0.000 0.768 52 S HN 0.429 nan 8.310 nan 0.000 0.520 53 R N 0.403 120.925 120.500 0.037 0.000 2.312 53 R HA 0.314 4.654 4.340 0.000 0.000 0.205 53 R C 1.367 177.793 176.300 0.210 0.000 0.904 53 R CA 0.420 56.538 56.100 0.030 0.000 1.052 53 R CB 0.007 30.193 30.300 -0.191 0.000 1.014 53 R HN 0.535 nan 8.270 nan 0.000 0.503 54 G N 0.350 109.280 108.800 0.216 0.000 2.137 54 G HA2 -0.217 3.743 3.960 0.000 0.000 0.237 54 G HA3 -0.217 3.743 3.960 0.000 0.000 0.237 54 G C -0.543 174.561 174.900 0.340 0.000 1.002 54 G CA -0.113 45.126 45.100 0.231 0.000 0.702 54 G HN 0.150 nan 8.290 nan 0.000 0.515 55 W N -0.017 121.292 121.300 0.015 0.000 2.758 55 W HA 0.812 5.472 4.660 -0.000 0.000 0.355 55 W C 0.630 177.160 176.519 0.018 0.000 1.223 55 W CA -0.459 56.895 57.345 0.015 0.000 1.182 55 W CB 1.246 30.716 29.460 0.016 0.000 1.464 55 W HN 0.137 nan 8.180 nan 0.000 0.630 56 S N 0.033 115.878 115.700 0.242 0.000 2.648 56 S HA 0.666 5.136 4.470 0.000 0.000 0.305 56 S C -1.220 173.481 174.600 0.169 0.000 1.094 56 S CA -0.745 57.541 58.200 0.143 0.000 0.983 56 S CB 1.913 65.147 63.200 0.057 0.000 1.101 56 S HN 0.247 nan 8.310 nan 0.000 0.514 57 V N 2.210 122.197 119.914 0.122 0.000 2.628 57 V HA 0.753 4.873 4.120 0.000 0.000 0.306 57 V C -1.158 174.986 176.094 0.084 0.000 1.045 57 V CA -0.651 61.718 62.300 0.114 0.000 0.905 57 V CB 1.486 33.376 31.823 0.111 0.000 0.997 57 V HN 0.954 nan 8.190 nan 0.000 0.436 58 K N 3.505 123.951 120.400 0.077 0.000 2.395 58 K HA 0.777 5.097 4.320 0.000 0.000 0.247 58 K C -0.455 176.174 176.600 0.050 0.000 0.973 58 K CA -0.504 55.817 56.287 0.056 0.000 0.828 58 K CB 2.013 34.543 32.500 0.049 0.000 1.272 58 K HN 0.690 nan 8.250 nan 0.000 0.439 59 S N 0.216 115.938 115.700 0.038 0.000 2.645 59 S HA 0.775 5.245 4.470 0.000 0.000 0.266 59 S C 0.618 175.233 174.600 0.026 0.000 1.258 59 S CA 0.193 58.412 58.200 0.031 0.000 0.990 59 S CB 0.669 63.883 63.200 0.022 0.000 0.967 59 S HN 1.380 nan 8.310 nan 0.000 0.556 60 G N 0.153 108.966 108.800 0.021 0.000 2.549 60 G HA2 0.054 4.014 3.960 0.000 0.000 0.404 60 G HA3 0.054 4.014 3.960 0.000 0.000 0.404 60 G C 0.035 174.948 174.900 0.020 0.000 1.292 60 G CA 0.010 45.120 45.100 0.017 0.000 0.935 60 G HN 1.948 nan 8.290 nan 0.000 0.512 61 T N -1.660 112.904 114.554 0.018 0.000 3.355 61 T HA 0.651 5.001 4.350 0.000 0.000 0.276 61 T C 1.165 175.878 174.700 0.020 0.000 1.003 61 T CA 1.015 63.126 62.100 0.019 0.000 0.943 61 T CB 0.442 69.319 68.868 0.014 0.000 1.158 61 T HN 1.828 nan 8.240 nan 0.000 0.513 62 G N 1.602 110.417 108.800 0.025 0.000 2.494 62 G HA2 0.535 4.495 3.960 0.000 0.000 0.270 62 G HA3 0.535 4.495 3.960 0.000 0.000 0.270 62 G C 0.116 175.037 174.900 0.034 0.000 1.423 62 G CA -0.104 45.013 45.100 0.027 0.000 1.055 62 G HN 0.621 nan 8.290 nan 0.000 0.536 63 T N -2.245 112.332 114.554 0.040 0.000 2.948 63 T HA 0.522 4.872 4.350 0.000 0.000 0.285 63 T C -0.150 174.595 174.700 0.075 0.000 1.019 63 T CA -0.675 61.454 62.100 0.049 0.000 1.013 63 T CB 1.974 70.868 68.868 0.043 0.000 1.117 63 T HN 0.442 nan 8.240 nan 0.000 0.533 64 E N 0.948 121.205 120.200 0.094 0.000 2.392 64 E HA 0.095 4.445 4.350 0.000 0.000 0.264 64 E C -0.743 175.962 176.600 0.174 0.000 1.024 64 E CA -0.091 56.409 56.400 0.168 0.000 0.903 64 E CB 0.490 30.292 29.700 0.171 0.000 0.963 64 E HN 0.547 nan 8.360 nan 0.000 0.432 65 D N 1.856 122.376 120.400 0.201 0.000 2.453 65 D HA 0.230 4.870 4.640 0.000 0.000 0.238 65 D C 0.186 176.499 176.300 0.022 0.000 1.088 65 D CA -0.325 53.728 54.000 0.089 0.000 0.854 65 D CB 1.423 42.235 40.800 0.020 0.000 1.076 65 D HN 0.455 nan 8.370 nan 0.000 0.533 66 A N 2.952 125.815 122.820 0.072 0.000 1.969 66 A HA -0.103 4.217 4.320 0.000 0.000 0.218 66 A C 1.957 179.443 177.584 -0.164 0.000 1.169 66 A CA 1.406 53.453 52.037 0.017 0.000 0.635 66 A CB -0.225 18.857 19.000 0.136 0.000 0.810 66 A HN 0.581 nan 8.150 nan 0.000 0.445 67 T N -0.004 114.486 114.554 -0.107 0.000 2.674 67 T HA -0.112 4.238 4.350 0.000 0.000 0.265 67 T C 1.769 176.360 174.700 -0.181 0.000 1.039 67 T CA 1.881 63.913 62.100 -0.115 0.000 1.150 67 T CB -0.148 68.680 68.868 -0.066 0.000 0.864 67 T HN 0.522 nan 8.240 nan 0.000 0.427 68 K N 0.338 120.619 120.400 -0.198 0.000 2.374 68 K HA 0.194 4.514 4.320 0.000 0.000 0.196 68 K C -0.085 176.293 176.600 -0.371 0.000 1.023 68 K CA -0.047 56.111 56.287 -0.216 0.000 1.103 68 K CB 0.307 32.730 32.500 -0.127 0.000 0.848 68 K HN 0.195 nan 8.250 nan 0.000 0.528 69 K N 1.804 121.809 120.400 -0.658 0.000 3.393 69 K HA -0.203 4.117 4.320 0.000 0.000 0.272 69 K C -1.292 174.971 176.600 -0.562 0.000 1.004 69 K CA 0.752 56.205 56.287 -1.389 0.000 0.764 69 K CB -1.531 30.091 32.500 -1.462 0.000 1.373 69 K HN 0.342 nan 8.250 nan 0.000 0.458 70 E N 0.273 120.394 120.200 -0.131 0.000 2.222 70 E HA 0.478 4.828 4.350 0.000 0.000 0.267 70 E C -0.603 176.187 176.600 0.317 0.000 0.884 70 E CA -1.071 55.412 56.400 0.138 0.000 0.764 70 E CB 2.497 32.222 29.700 0.042 0.000 1.169 70 E HN -0.009 nan 8.360 nan 0.000 0.413 71 V N 3.889 123.980 119.914 0.294 0.000 2.495 71 V HA 0.394 4.514 4.120 0.000 0.000 0.298 71 V C -2.153 174.014 176.094 0.123 0.000 1.031 71 V CA -1.934 60.492 62.300 0.210 0.000 0.871 71 V CB 1.708 33.627 31.823 0.161 0.000 0.988 71 V HN 0.599 nan 8.190 nan 0.000 0.432 72 P HA 0.301 nan 4.420 nan 0.000 0.276 72 P C 0.656 177.986 177.300 0.050 0.000 1.244 72 P CA -0.357 62.781 63.100 0.063 0.000 0.801 72 P CB 1.637 33.368 31.700 0.051 0.000 1.006 73 L N 0.649 121.899 121.223 0.045 0.000 2.291 73 L HA 0.042 4.382 4.340 0.000 0.000 0.214 73 L C 1.766 178.652 176.870 0.027 0.000 1.120 73 L CA 1.379 56.242 54.840 0.038 0.000 0.799 73 L CB -1.031 41.052 42.059 0.040 0.000 0.925 73 L HN 0.749 nan 8.230 nan 0.000 0.446 74 G N 0.479 109.294 108.800 0.026 0.000 2.147 74 G HA2 -0.246 3.714 3.960 0.000 0.000 0.244 74 G HA3 -0.246 3.714 3.960 0.000 0.000 0.244 74 G C -0.155 174.756 174.900 0.018 0.000 1.005 74 G CA 0.327 45.439 45.100 0.019 0.000 0.713 74 G HN 0.235 nan 8.290 nan 0.000 0.515 75 V N -0.601 119.325 119.914 0.020 0.000 2.851 75 V HA 0.827 4.947 4.120 0.000 0.000 0.307 75 V C 0.314 176.417 176.094 0.016 0.000 1.129 75 V CA 0.048 62.360 62.300 0.020 0.000 0.932 75 V CB 1.738 33.578 31.823 0.028 0.000 1.024 75 V HN 1.709 nan 8.190 nan 0.000 0.426 76 A N 4.629 127.456 122.820 0.013 0.000 2.445 76 A HA 0.666 4.986 4.320 0.000 0.000 0.242 76 A C 1.581 179.162 177.584 -0.004 0.000 1.075 76 A CA 0.483 52.522 52.037 0.004 0.000 0.777 76 A CB 0.810 19.812 19.000 0.003 0.000 1.013 76 A HN 2.094 nan 8.150 nan 0.000 0.493 77 A N 1.289 124.097 122.820 -0.020 0.000 1.948 77 A HA -0.150 4.170 4.320 0.000 0.000 0.220 77 A C 1.205 178.745 177.584 -0.073 0.000 1.177 77 A CA 2.057 54.065 52.037 -0.049 0.000 0.636 77 A CB -0.462 18.505 19.000 -0.055 0.000 0.815 77 A HN 0.894 nan 8.150 nan 0.000 0.449 78 D N -1.275 119.099 120.400 -0.044 0.000 2.463 78 D HA 0.465 5.105 4.640 0.000 0.000 0.224 78 D C 1.108 177.409 176.300 0.003 0.000 1.174 78 D CA 0.497 54.474 54.000 -0.039 0.000 0.829 78 D CB -0.335 40.445 40.800 -0.033 0.000 0.993 78 D HN 0.260 nan 8.370 nan 0.000 0.497 79 A N 0.837 123.668 122.820 0.020 0.000 1.978 79 A HA -0.197 4.123 4.320 0.000 0.000 0.220 79 A C 1.242 178.865 177.584 0.064 0.000 1.170 79 A CA 0.823 52.883 52.037 0.039 0.000 0.636 79 A CB -0.752 18.272 19.000 0.041 0.000 0.810 79 A HN 0.435 nan 8.150 nan 0.000 0.448 80 N N -0.487 118.282 118.700 0.116 0.000 2.485 80 N HA 0.227 4.967 4.740 0.000 0.000 0.243 80 N C 0.357 175.966 175.510 0.165 0.000 0.987 80 N CA -0.330 52.818 53.050 0.164 0.000 0.940 80 N CB 0.405 39.069 38.487 0.295 0.000 1.122 80 N HN 0.177 nan 8.380 nan 0.000 0.509 81 K N 2.142 122.600 120.400 0.096 0.000 2.520 81 K HA -0.143 4.177 4.320 0.000 0.000 0.197 81 K C 1.514 178.172 176.600 0.096 0.000 1.043 81 K CA 0.486 56.815 56.287 0.072 0.000 0.944 81 K CB 0.016 32.542 32.500 0.042 0.000 0.770 81 K HN 0.550 nan 8.250 nan 0.000 0.480 82 L N -0.801 120.522 121.223 0.168 0.000 2.201 82 L HA -0.015 4.325 4.340 0.000 0.000 0.212 82 L C 0.796 177.832 176.870 0.278 0.000 1.105 82 L CA 1.573 56.529 54.840 0.193 0.000 0.775 82 L CB 0.060 42.215 42.059 0.159 0.000 0.913 82 L HN 0.170 nan 8.230 nan 0.000 0.440 83 G N -2.125 106.823 108.800 0.247 0.000 2.435 83 G HA2 0.398 4.358 3.960 0.000 0.000 0.228 83 G HA3 0.398 4.358 3.960 0.000 0.000 0.228 83 G C -1.189 173.445 174.900 -0.443 0.000 1.198 83 G CA 0.096 45.139 45.100 -0.094 0.000 0.948 83 G HN 0.259 nan 8.290 nan 0.000 0.487 84 T N -1.202 112.913 114.554 -0.732 0.000 2.893 84 T HA 0.742 5.092 4.350 0.000 0.000 0.293 84 T C -0.560 173.730 174.700 -0.682 0.000 1.027 84 T CA -0.535 61.228 62.100 -0.562 0.000 0.988 84 T CB 1.771 70.473 68.868 -0.276 0.000 1.043 84 T HN 0.557 nan 8.240 nan 0.000 0.461 85 I N 2.077 122.402 120.570 -0.409 0.000 2.392 85 I HA 0.701 4.871 4.170 0.000 0.000 0.295 85 I C 0.300 176.355 176.117 -0.103 0.000 0.985 85 I CA -0.838 60.335 61.300 -0.211 0.000 1.221 85 I CB 1.519 39.483 38.000 -0.060 0.000 1.366 85 I HN 1.006 nan 8.210 nan 0.000 0.467 86 A N 6.035 128.827 122.820 -0.046 0.000 2.515 86 A HA 0.823 5.143 4.320 0.000 0.000 0.298 86 A C -1.705 175.893 177.584 0.024 0.000 1.059 86 A CA -0.488 51.539 52.037 -0.016 0.000 0.698 86 A CB 1.850 20.834 19.000 -0.027 0.000 1.289 86 A HN 0.574 nan 8.150 nan 0.000 0.404 87 L N 0.811 122.051 121.223 0.028 0.000 2.362 87 L HA 0.845 5.185 4.340 0.000 0.000 0.275 87 L C -0.768 176.123 176.870 0.036 0.000 0.998 87 L CA -0.109 54.760 54.840 0.049 0.000 0.820 87 L CB 1.573 43.664 42.059 0.055 0.000 1.270 87 L HN 0.670 nan 8.230 nan 0.000 0.415 88 K N 6.242 126.665 120.400 0.039 0.000 2.553 88 K HA 0.516 4.836 4.320 0.000 0.000 0.250 88 K C -2.719 173.891 176.600 0.017 0.000 0.953 88 K CA -1.497 54.804 56.287 0.023 0.000 0.800 88 K CB 2.237 34.747 32.500 0.017 0.000 1.243 88 K HN 0.420 nan 8.250 nan 0.000 0.435 89 P HA 0.098 nan 4.420 nan 0.000 0.274 89 P C -1.082 176.228 177.300 0.017 0.000 1.246 89 P CA -0.090 63.015 63.100 0.008 0.000 0.795 89 P CB 0.724 32.425 31.700 0.001 0.000 1.006 90 D N 0.863 121.271 120.400 0.014 0.000 2.473 90 D HA 0.331 4.971 4.640 0.000 0.000 0.253 90 D C -1.991 174.316 176.300 0.012 0.000 1.233 90 D CA -1.853 52.157 54.000 0.018 0.000 0.908 90 D CB 0.504 41.314 40.800 0.017 0.000 1.170 90 D HN 0.209 nan 8.370 nan 0.000 0.558 91 P HA 0.610 nan 4.420 nan 0.000 0.275 91 P C -1.265 176.048 177.300 0.022 0.000 1.266 91 P CA -0.744 62.369 63.100 0.023 0.000 0.793 91 P CB 1.114 32.826 31.700 0.019 0.000 1.074 92 A N 0.626 123.467 122.820 0.034 0.000 2.374 92 A HA 0.475 4.795 4.320 0.000 0.000 0.305 92 A C 0.015 177.622 177.584 0.038 0.000 1.053 92 A CA -0.499 51.556 52.037 0.029 0.000 0.726 92 A CB 1.109 20.129 19.000 0.034 0.000 1.229 92 A HN 0.603 nan 8.150 nan 0.000 0.431 93 D N 0.839 121.253 120.400 0.023 0.000 2.398 93 D HA 0.336 4.976 4.640 0.000 0.000 0.210 93 D C 1.063 177.378 176.300 0.025 0.000 1.094 93 D CA 0.832 54.850 54.000 0.031 0.000 0.839 93 D CB 0.372 41.181 40.800 0.015 0.000 0.963 93 D HN 1.516 nan 8.370 nan 0.000 0.506 94 G N 0.196 108.999 108.800 0.006 0.000 2.176 94 G HA2 -0.328 3.632 3.960 0.000 0.000 0.232 94 G HA3 -0.328 3.632 3.960 0.000 0.000 0.232 94 G C 1.159 176.044 174.900 -0.025 0.000 0.986 94 G CA 0.677 45.769 45.100 -0.014 0.000 0.643 94 G HN 0.582 nan 8.290 nan 0.000 0.522 95 T N -2.202 112.341 114.554 -0.018 0.000 3.113 95 T HA 0.665 5.015 4.350 0.000 0.000 0.256 95 T C 0.957 175.639 174.700 -0.030 0.000 1.131 95 T CA 1.583 63.671 62.100 -0.021 0.000 1.074 95 T CB 0.465 69.325 68.868 -0.014 0.000 0.944 95 T HN 1.822 nan 8.240 nan 0.000 0.516 96 A N 0.661 123.459 122.820 -0.037 0.000 2.566 96 A HA 0.612 4.932 4.320 0.000 0.000 0.292 96 A C -1.263 176.281 177.584 -0.067 0.000 1.112 96 A CA -0.993 51.017 52.037 -0.044 0.000 0.707 96 A CB 0.943 19.924 19.000 -0.032 0.000 1.302 96 A HN 0.200 nan 8.150 nan 0.000 0.409 97 D N 0.272 120.628 120.400 -0.073 0.000 2.449 97 D HA 0.367 5.007 4.640 0.000 0.000 0.236 97 D C -0.297 175.944 176.300 -0.099 0.000 1.149 97 D CA 1.105 55.041 54.000 -0.105 0.000 0.878 97 D CB 0.539 41.287 40.800 -0.086 0.000 1.198 97 D HN 0.392 nan 8.370 nan 0.000 0.446 98 I N 0.406 120.887 120.570 -0.150 0.000 2.608 98 I HA 0.278 4.448 4.170 0.000 0.000 0.295 98 I C 0.116 176.194 176.117 -0.065 0.000 1.049 98 I CA -0.673 60.567 61.300 -0.100 0.000 1.063 98 I CB 2.289 40.221 38.000 -0.113 0.000 1.248 98 I HN 0.272 nan 8.210 nan 0.000 0.424 99 T N 3.687 118.259 114.554 0.029 0.000 2.876 99 T HA 0.741 5.091 4.350 0.000 0.000 0.289 99 T C -0.884 173.901 174.700 0.141 0.000 1.014 99 T CA -0.774 61.382 62.100 0.092 0.000 0.986 99 T CB 1.623 70.527 68.868 0.059 0.000 1.021 99 T HN 0.364 nan 8.240 nan 0.000 0.458 100 L N 3.274 124.616 121.223 0.199 0.000 2.349 100 L HA 0.670 5.010 4.340 0.000 0.000 0.278 100 L C 0.239 177.191 176.870 0.138 0.000 0.996 100 L CA -0.720 54.220 54.840 0.167 0.000 0.825 100 L CB 2.092 44.266 42.059 0.192 0.000 1.243 100 L HN 1.073 nan 8.230 nan 0.000 0.412 101 T N -0.588 114.028 114.554 0.103 0.000 2.907 101 T HA 0.632 4.982 4.350 0.000 0.000 0.292 101 T C -0.970 173.798 174.700 0.115 0.000 1.043 101 T CA -0.632 61.531 62.100 0.105 0.000 1.003 101 T CB 2.264 71.170 68.868 0.064 0.000 1.084 101 T HN 0.219 nan 8.240 nan 0.000 0.483 102 F N 1.747 121.708 119.950 0.017 0.000 2.496 102 F HA 0.526 5.053 4.527 -0.000 0.000 0.341 102 F C -0.380 175.423 175.800 0.005 0.000 1.134 102 F CA -0.474 57.530 58.000 0.007 0.000 0.968 102 F CB 1.750 40.749 39.000 -0.001 0.000 1.205 102 F HN 0.726 nan 8.300 nan 0.000 0.436 103 T N 7.323 121.810 114.554 -0.112 0.000 2.733 103 T HA 0.291 4.641 4.350 0.000 0.000 0.294 103 T C 0.525 175.237 174.700 0.020 0.000 0.956 103 T CA -0.456 61.638 62.100 -0.011 0.000 0.987 103 T CB 0.695 69.520 68.868 -0.073 0.000 0.920 103 T HN 0.519 nan 8.240 nan 0.000 0.470 104 M N 3.336 123.041 119.600 0.175 0.000 3.596 104 M HA 0.188 4.668 4.480 0.000 0.000 0.219 104 M C 1.718 178.068 176.300 0.082 0.000 1.471 104 M CA -0.350 55.071 55.300 0.201 0.000 1.644 104 M CB -0.155 32.547 32.600 0.170 0.000 1.083 104 M HN 0.848 nan 8.290 nan 0.000 0.579 105 G N 0.393 109.213 108.800 0.033 0.000 2.534 105 G HA2 -0.058 3.902 3.960 0.000 0.000 0.217 105 G HA3 -0.058 3.902 3.960 0.000 0.000 0.217 105 G C 1.147 176.058 174.900 0.017 0.000 1.128 105 G CA 0.498 45.604 45.100 0.009 0.000 0.784 105 G HN 0.727 nan 8.290 nan 0.000 0.542 106 G N -0.312 108.510 108.800 0.037 0.000 3.690 106 G HA2 0.551 4.511 3.960 0.000 0.000 0.283 106 G HA3 0.551 4.511 3.960 0.000 0.000 0.283 106 G C 0.498 175.412 174.900 0.023 0.000 1.057 106 G CA 0.621 45.739 45.100 0.029 0.000 0.821 106 G HN 0.584 nan 8.290 nan 0.000 0.526 107 A N -0.131 122.701 122.820 0.019 0.000 2.259 107 A HA 0.797 5.117 4.320 0.000 0.000 0.278 107 A C 1.098 178.665 177.584 -0.028 0.000 1.107 107 A CA 0.207 52.237 52.037 -0.012 0.000 0.828 107 A CB 0.192 19.180 19.000 -0.021 0.000 1.111 107 A HN 0.516 nan 8.150 nan 0.000 0.498 108 G N -1.061 107.704 108.800 -0.058 0.000 2.653 108 G HA2 0.401 4.361 3.960 0.000 0.000 0.265 108 G HA3 0.401 4.361 3.960 0.000 0.000 0.265 108 G C -1.615 173.253 174.900 -0.053 0.000 1.237 108 G CA -0.560 44.507 45.100 -0.057 0.000 0.946 108 G HN 0.429 nan 8.290 nan 0.000 0.522 109 P HA -0.139 nan 4.420 nan 0.000 0.216 109 P C 1.634 178.918 177.300 -0.026 0.000 1.154 109 P CA 1.522 64.609 63.100 -0.022 0.000 0.865 109 P CB 0.154 31.849 31.700 -0.008 0.000 0.789 110 K N -1.061 119.298 120.400 -0.069 0.000 2.026 110 K HA -0.050 4.270 4.320 0.000 0.000 0.208 110 K C 1.627 178.199 176.600 -0.045 0.000 1.048 110 K CA 1.338 57.586 56.287 -0.066 0.000 0.929 110 K CB -0.544 31.792 32.500 -0.273 0.000 0.713 110 K HN 0.123 nan 8.250 nan 0.000 0.439 111 N N 0.329 118.971 118.700 -0.097 0.000 2.254 111 N HA -0.031 4.709 4.740 0.000 0.000 0.190 111 N C -0.343 175.162 175.510 -0.007 0.000 1.107 111 N CA 0.022 53.044 53.050 -0.046 0.000 0.869 111 N CB 0.375 38.808 38.487 -0.090 0.000 0.983 111 N HN 0.114 nan 8.380 nan 0.000 0.487 112 K N 0.967 121.361 120.400 -0.010 0.000 2.441 112 K HA -0.051 4.269 4.320 0.000 0.000 0.273 112 K C 0.951 177.562 176.600 0.018 0.000 1.090 112 K CA 1.108 57.398 56.287 0.006 0.000 1.158 112 K CB -0.119 32.382 32.500 0.002 0.000 0.847 112 K HN 0.336 nan 8.250 nan 0.000 0.483 113 G N 3.149 111.964 108.800 0.025 0.000 2.205 113 G HA2 -0.244 3.716 3.960 0.000 0.000 0.261 113 G HA3 -0.244 3.716 3.960 0.000 0.000 0.261 113 G C -0.074 174.848 174.900 0.036 0.000 0.980 113 G CA 0.174 45.289 45.100 0.026 0.000 0.632 113 G HN 0.557 nan 8.290 nan 0.000 0.533 114 K N 0.245 120.673 120.400 0.046 0.000 2.219 114 K HA 0.612 4.932 4.320 0.000 0.000 0.258 114 K C 0.592 177.236 176.600 0.074 0.000 1.008 114 K CA -0.030 56.290 56.287 0.055 0.000 0.928 114 K CB 0.818 33.353 32.500 0.058 0.000 0.983 114 K HN 0.416 nan 8.250 nan 0.000 0.484 115 I N 2.258 122.871 120.570 0.072 0.000 2.533 115 I HA 0.356 4.526 4.170 0.000 0.000 0.290 115 I C -0.164 176.006 176.117 0.088 0.000 1.056 115 I CA -0.663 60.690 61.300 0.087 0.000 1.057 115 I CB 1.659 39.697 38.000 0.063 0.000 1.240 115 I HN 0.264 nan 8.210 nan 0.000 0.423 116 I N 4.751 125.390 120.570 0.116 0.000 2.354 116 I HA 0.369 4.539 4.170 0.000 0.000 0.292 116 I C -0.420 175.761 176.117 0.106 0.000 0.989 116 I CA -0.195 61.161 61.300 0.094 0.000 1.188 116 I CB 1.913 39.958 38.000 0.075 0.000 1.342 116 I HN 0.532 nan 8.210 nan 0.000 0.457 117 T N 7.243 121.850 114.554 0.090 0.000 2.824 117 T HA 0.544 4.894 4.350 0.000 0.000 0.282 117 T C -0.310 174.463 174.700 0.122 0.000 0.993 117 T CA -0.513 61.648 62.100 0.101 0.000 0.967 117 T CB 1.448 70.365 68.868 0.081 0.000 0.960 117 T HN 0.283 nan 8.240 nan 0.000 0.441 118 L N 3.397 124.721 121.223 0.169 0.000 2.298 118 L HA 0.480 4.820 4.340 0.000 0.000 0.284 118 L C 0.024 177.097 176.870 0.338 0.000 1.013 118 L CA -0.655 54.344 54.840 0.266 0.000 0.824 118 L CB 1.370 43.583 42.059 0.257 0.000 1.221 118 L HN 0.618 nan 8.230 nan 0.000 0.418 119 T N 2.966 117.673 114.554 0.254 0.000 2.779 119 T HA 0.375 4.725 4.350 0.000 0.000 0.280 119 T C -0.220 174.384 174.700 -0.160 0.000 0.987 119 T CA -0.540 61.596 62.100 0.060 0.000 0.966 119 T CB 1.752 70.631 68.868 0.017 0.000 0.933 119 T HN 0.433 nan 8.240 nan 0.000 0.442 120 R N 2.890 123.062 120.500 -0.548 0.000 2.246 120 R HA 0.361 4.701 4.340 0.000 0.000 0.332 120 R C -0.234 175.788 176.300 -0.462 0.000 0.974 120 R CA -0.552 54.992 56.100 -0.927 0.000 0.837 120 R CB 0.381 29.683 30.300 -1.663 0.000 1.145 120 R HN 0.756 nan 8.270 nan 0.000 0.467 121 T N 1.894 116.262 114.554 -0.310 0.000 2.779 121 T HA 0.214 4.564 4.350 0.000 0.000 0.296 121 T C 1.406 176.001 174.700 -0.175 0.000 0.938 121 T CA -0.328 61.662 62.100 -0.184 0.000 1.119 121 T CB 1.745 70.545 68.868 -0.114 0.000 0.891 121 T HN 0.625 nan 8.240 nan 0.000 0.526 122 A N 3.136 125.873 122.820 -0.138 0.000 2.019 122 A HA 0.206 4.526 4.320 0.000 0.000 0.219 122 A C 2.512 180.052 177.584 -0.074 0.000 1.164 122 A CA 1.229 53.203 52.037 -0.106 0.000 0.644 122 A CB -1.066 17.886 19.000 -0.081 0.000 0.805 122 A HN 1.105 nan 8.150 nan 0.000 0.449 123 A N 0.461 123.242 122.820 -0.064 0.000 2.015 123 A HA -0.074 4.246 4.320 0.000 0.000 0.219 123 A C 1.539 179.099 177.584 -0.040 0.000 1.163 123 A CA 1.938 53.949 52.037 -0.044 0.000 0.646 123 A CB -0.253 18.725 19.000 -0.037 0.000 0.806 123 A HN 0.653 nan 8.150 nan 0.000 0.448 124 D N -4.660 115.709 120.400 -0.051 0.000 2.486 124 D HA 0.264 4.904 4.640 0.000 0.000 0.243 124 D C 1.067 177.340 176.300 -0.045 0.000 1.146 124 D CA 0.881 54.858 54.000 -0.038 0.000 0.821 124 D CB -0.682 40.101 40.800 -0.028 0.000 1.201 124 D HN 0.819 nan 8.370 nan 0.000 0.525 125 G N 0.791 109.539 108.800 -0.086 0.000 2.143 125 G HA2 -0.251 3.709 3.960 0.000 0.000 0.248 125 G HA3 -0.251 3.709 3.960 0.000 0.000 0.248 125 G C -0.072 174.761 174.900 -0.112 0.000 0.991 125 G CA 0.506 45.542 45.100 -0.107 0.000 0.689 125 G HN 0.398 nan 8.290 nan 0.000 0.522 126 L N -1.177 119.983 121.223 -0.106 0.000 2.379 126 L HA 0.718 5.058 4.340 0.000 0.000 0.269 126 L C 0.395 177.210 176.870 -0.092 0.000 1.084 126 L CA -1.125 53.702 54.840 -0.022 0.000 0.802 126 L CB 0.788 42.857 42.059 0.016 0.000 1.175 126 L HN 0.144 nan 8.230 nan 0.000 0.448 127 W N 1.817 123.121 121.300 0.008 0.000 2.551 127 W HA 0.604 5.264 4.660 0.000 0.000 0.330 127 W C -0.081 176.442 176.519 0.008 0.000 1.063 127 W CA -0.402 56.948 57.345 0.009 0.000 1.222 127 W CB 1.362 30.827 29.460 0.009 0.000 1.349 127 W HN 0.243 nan 8.180 nan 0.000 0.536 128 K N 2.323 122.877 120.400 0.257 0.000 2.468 128 K HA 0.569 4.889 4.320 0.000 0.000 0.252 128 K C -1.544 175.145 176.600 0.148 0.000 0.932 128 K CA -0.658 55.721 56.287 0.152 0.000 0.794 128 K CB 1.826 34.376 32.500 0.084 0.000 1.241 128 K HN 0.633 nan 8.250 nan 0.000 0.428 129 c N 3.707 122.370 118.600 0.105 0.000 2.303 129 c HA 0.726 5.296 4.570 0.000 0.000 0.326 129 c C -0.246 173.881 174.090 0.061 0.000 1.285 129 c CA 0.072 56.452 56.329 0.084 0.000 1.675 129 c CB -0.294 42.251 42.510 0.058 0.000 2.289 129 c HN 0.827 nan 8.230 nan 0.000 0.512 130 T N 2.483 117.073 114.554 0.060 0.000 2.906 130 T HA 0.783 5.133 4.350 0.000 0.000 0.295 130 T C -0.619 174.109 174.700 0.047 0.000 1.075 130 T CA -0.544 61.584 62.100 0.046 0.000 1.005 130 T CB 1.711 70.605 68.868 0.043 0.000 1.136 130 T HN 0.912 nan 8.240 nan 0.000 0.498 131 S N 0.120 115.844 115.700 0.040 0.000 2.541 131 S HA 0.499 4.969 4.470 0.000 0.000 0.271 131 S C -1.111 173.513 174.600 0.040 0.000 1.133 131 S CA -0.593 57.633 58.200 0.044 0.000 0.876 131 S CB 1.620 64.846 63.200 0.043 0.000 1.105 131 S HN 0.924 nan 8.310 nan 0.000 0.470 132 D N 1.988 122.416 120.400 0.045 0.000 2.424 132 D HA 0.182 4.822 4.640 0.000 0.000 0.220 132 D C 0.360 176.690 176.300 0.051 0.000 1.150 132 D CA -0.139 53.886 54.000 0.041 0.000 0.831 132 D CB -0.042 40.780 40.800 0.037 0.000 0.981 132 D HN 0.540 nan 8.370 nan 0.000 0.500 133 Q N 0.355 120.194 119.800 0.064 0.000 2.407 133 Q HA 0.185 4.525 4.340 0.000 0.000 0.214 133 Q C -0.206 175.845 176.000 0.085 0.000 1.043 133 Q CA -0.458 55.403 55.803 0.098 0.000 0.983 133 Q CB 0.676 29.495 28.738 0.136 0.000 1.211 133 Q HN 0.154 nan 8.270 nan 0.000 0.564 134 D N 1.358 121.833 120.400 0.126 0.000 2.424 134 D HA -0.050 4.590 4.640 0.000 0.000 0.244 134 D C 0.611 176.866 176.300 -0.075 0.000 1.134 134 D CA 0.307 54.316 54.000 0.016 0.000 0.881 134 D CB 0.763 41.561 40.800 -0.003 0.000 1.191 134 D HN 0.517 nan 8.370 nan 0.000 0.445 135 E N 1.242 121.383 120.200 -0.098 0.000 2.169 135 E HA -0.298 4.052 4.350 0.000 0.000 0.202 135 E C 1.821 178.316 176.600 -0.174 0.000 1.016 135 E CA 1.212 57.550 56.400 -0.103 0.000 0.817 135 E CB -0.020 29.630 29.700 -0.084 0.000 0.736 135 E HN 0.581 nan 8.360 nan 0.000 0.462 136 Q N -0.403 119.180 119.800 -0.361 0.000 2.437 136 Q HA -0.118 4.222 4.340 0.000 0.000 0.210 136 Q C 0.922 176.662 176.000 -0.434 0.000 0.972 136 Q CA 1.033 56.556 55.803 -0.466 0.000 0.903 136 Q CB -0.011 28.326 28.738 -0.669 0.000 0.967 136 Q HN 0.247 nan 8.270 nan 0.000 0.486 137 F N 0.534 120.469 119.950 -0.025 0.000 2.682 137 F HA 0.418 4.945 4.527 0.000 0.000 0.308 137 F C 0.507 176.282 175.800 -0.042 0.000 1.093 137 F CA -1.317 56.659 58.000 -0.040 0.000 1.244 137 F CB 0.391 39.364 39.000 -0.044 0.000 1.052 137 F HN -0.069 nan 8.300 nan 0.000 0.573 138 I N 2.916 123.538 120.570 0.085 0.000 2.556 138 I HA 0.131 4.301 4.170 0.000 0.000 0.284 138 I C -1.899 174.233 176.117 0.025 0.000 1.114 138 I CA -1.654 59.674 61.300 0.047 0.000 1.418 138 I CB 0.455 38.467 38.000 0.020 0.000 1.394 138 I HN -0.201 nan 8.210 nan 0.000 0.552 139 P HA 0.063 nan 4.420 nan 0.000 0.269 139 P C -0.976 176.322 177.300 -0.004 0.000 1.215 139 P CA -0.377 62.719 63.100 -0.006 0.000 0.780 139 P CB 0.432 32.120 31.700 -0.021 0.000 0.898 140 K N 1.494 121.890 120.400 -0.007 0.000 2.412 140 K HA 0.397 4.717 4.320 0.000 0.000 0.281 140 K C 1.400 177.997 176.600 -0.005 0.000 1.027 140 K CA 1.219 57.502 56.287 -0.005 0.000 0.989 140 K CB -0.699 31.797 32.500 -0.006 0.000 0.935 140 K HN 0.746 nan 8.250 nan 0.000 0.475 141 G N 0.917 109.717 108.800 0.000 0.000 2.213 141 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 141 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 141 G C 0.252 175.158 174.900 0.012 0.000 0.992 141 G CA -0.092 45.011 45.100 0.004 0.000 0.632 141 G HN 0.671 nan 8.290 nan 0.000 0.511 142 c N 1.069 119.675 118.600 0.010 0.000 2.486 142 c HA 0.992 5.562 4.570 0.000 0.000 0.348 142 c C 0.823 174.923 174.090 0.016 0.000 1.203 142 c CA 0.746 57.086 56.329 0.018 0.000 1.911 142 c CB 1.568 44.089 42.510 0.018 0.000 2.340 142 c HN 1.421 nan 8.230 nan 0.000 0.511 143 S N 2.459 118.171 115.700 0.021 0.000 2.790 143 S HA 0.648 5.118 4.470 0.000 0.000 0.292 143 S C -1.058 173.553 174.600 0.018 0.000 1.197 143 S CA -0.791 57.418 58.200 0.015 0.000 0.851 143 S CB 0.839 64.047 63.200 0.014 0.000 1.217 143 S HN 0.755 nan 8.310 nan 0.000 0.526 144 R N 0.000 120.508 120.500 0.013 0.000 2.786 144 R HA 0.000 4.340 4.340 0.000 0.000 0.208 144 R CA 0.000 56.109 56.100 0.014 0.000 0.921 144 R CB 0.000 30.305 30.300 0.008 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535