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 1y7m_1_B DATA FIRST_RESID 2 DATA SEQUENCE LTYQVKQGDT LNSIAADFRI STAALLQANP SLQAGLTAGQ SIVIPGLPDP DATA SEQUENCE YTIPYHIAVS IGAKTLTLSL NNRVXKTYPI AVGKILTQTP TGEFYIINRQ DATA SEQUENCE RNPGGPFGAY WLSLSAAHYG IHGTNNPASI GKAVSKGCIR XHNKDVIELA DATA SEQUENCE SIVPNGTRVT INR 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.777 176.870 -0.155 0.000 1.165 2 L CA 0.000 54.742 54.840 -0.163 0.000 0.813 2 L CB 0.000 41.906 42.059 -0.255 0.000 0.961 3 T N 1.383 115.874 114.554 -0.106 0.000 2.944 3 T HA 0.774 5.124 4.350 -0.001 0.000 0.284 3 T C -0.948 173.761 174.700 0.016 0.000 1.010 3 T CA -0.525 61.542 62.100 -0.055 0.000 1.025 3 T CB 1.861 70.711 68.868 -0.030 0.000 1.079 3 T HN 0.734 nan 8.240 nan 0.000 0.516 4 Y N 0.252 120.483 120.300 -0.114 0.000 2.401 4 Y HA 0.403 4.953 4.550 -0.000 0.000 0.330 4 Y C -0.649 175.240 175.900 -0.018 0.000 1.071 4 Y CA -0.886 57.179 58.100 -0.057 0.000 1.049 4 Y CB 1.974 40.350 38.460 -0.141 0.000 1.239 4 Y HN 0.946 nan 8.280 nan 0.000 0.437 5 Q N 5.203 124.677 119.800 -0.543 0.000 2.295 5 Q HA 0.494 4.833 4.340 -0.001 0.000 0.259 5 Q C -1.086 174.488 176.000 -0.710 0.000 0.976 5 Q CA -0.595 54.936 55.803 -0.452 0.000 0.923 5 Q CB 0.900 29.469 28.738 -0.282 0.000 1.185 5 Q HN 0.670 nan 8.270 nan 0.000 0.410 6 V N 5.629 125.350 119.914 -0.323 0.000 2.493 6 V HA -0.013 4.107 4.120 -0.001 0.000 0.292 6 V C 0.241 176.268 176.094 -0.112 0.000 1.016 6 V CA 0.406 62.629 62.300 -0.128 0.000 1.097 6 V CB 0.325 32.162 31.823 0.024 0.000 0.947 6 V HN 0.752 nan 8.190 nan 0.000 0.479 7 K N 4.051 124.423 120.400 -0.047 0.000 2.087 7 K HA 0.364 4.684 4.320 -0.001 0.000 0.255 7 K C -0.084 176.533 176.600 0.028 0.000 0.988 7 K CA -0.783 55.496 56.287 -0.013 0.000 0.915 7 K CB 0.760 33.275 32.500 0.026 0.000 1.043 7 K HN 0.560 nan 8.250 nan 0.000 0.457 8 Q N 0.612 120.422 119.800 0.017 0.000 2.247 8 Q HA -0.007 4.333 4.340 -0.001 0.000 0.288 8 Q C 0.931 176.955 176.000 0.041 0.000 1.079 8 Q CA 1.141 56.959 55.803 0.024 0.000 0.932 8 Q CB 0.533 29.281 28.738 0.015 0.000 1.133 8 Q HN 1.049 nan 8.270 nan 0.000 0.377 9 G N 3.199 112.027 108.800 0.046 0.000 2.195 9 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.246 9 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.246 9 G C -0.162 174.782 174.900 0.073 0.000 0.984 9 G CA -0.042 45.091 45.100 0.054 0.000 0.633 9 G HN 0.598 nan 8.290 nan 0.000 0.525 10 D N 1.893 122.351 120.400 0.096 0.000 2.488 10 D HA 0.466 5.106 4.640 -0.001 0.000 0.238 10 D C 1.204 177.564 176.300 0.100 0.000 1.138 10 D CA 1.461 55.538 54.000 0.128 0.000 0.873 10 D CB 1.027 41.942 40.800 0.193 0.000 1.183 10 D HN 0.598 nan 8.370 nan 0.000 0.458 11 T N -1.264 113.346 114.554 0.094 0.000 2.927 11 T HA 0.421 4.771 4.350 -0.001 0.000 0.286 11 T C 1.549 176.295 174.700 0.077 0.000 1.040 11 T CA -0.900 61.244 62.100 0.074 0.000 1.010 11 T CB 0.743 69.646 68.868 0.059 0.000 1.177 11 T HN 0.165 nan 8.240 nan 0.000 0.546 12 L N 0.668 121.928 121.223 0.060 0.000 2.046 12 L HA -0.090 4.249 4.340 -0.001 0.000 0.208 12 L C 2.857 179.758 176.870 0.052 0.000 1.077 12 L CA 1.324 56.196 54.840 0.053 0.000 0.747 12 L CB -0.559 41.523 42.059 0.039 0.000 0.896 12 L HN 0.685 nan 8.230 nan 0.000 0.432 13 N N -0.599 118.130 118.700 0.048 0.000 2.188 13 N HA -0.158 4.582 4.740 -0.001 0.000 0.184 13 N C 2.104 177.648 175.510 0.057 0.000 1.018 13 N CA 1.692 54.770 53.050 0.046 0.000 0.858 13 N CB -0.065 38.446 38.487 0.039 0.000 0.989 13 N HN 0.410 nan 8.380 nan 0.000 0.426 14 S N 1.214 116.954 115.700 0.067 0.000 2.355 14 S HA -0.030 4.440 4.470 -0.001 0.000 0.222 14 S C 2.136 176.785 174.600 0.083 0.000 1.031 14 S CA 0.541 58.787 58.200 0.077 0.000 0.993 14 S CB -0.603 62.649 63.200 0.087 0.000 0.859 14 S HN 0.203 nan 8.310 nan 0.000 0.453 15 I N 2.480 123.106 120.570 0.094 0.000 2.179 15 I HA -0.143 4.027 4.170 -0.001 0.000 0.242 15 I C 3.143 179.344 176.117 0.140 0.000 1.088 15 I CA 1.199 62.556 61.300 0.095 0.000 1.357 15 I CB -0.741 37.294 38.000 0.059 0.000 1.051 15 I HN 0.455 nan 8.210 nan 0.000 0.409 16 A N 0.750 123.627 122.820 0.095 0.000 1.940 16 A HA -0.187 4.132 4.320 -0.001 0.000 0.219 16 A C 2.525 180.164 177.584 0.092 0.000 1.176 16 A CA 1.967 54.060 52.037 0.094 0.000 0.631 16 A CB -0.807 18.227 19.000 0.056 0.000 0.814 16 A HN 0.453 nan 8.150 nan 0.000 0.446 17 A N -0.166 122.693 122.820 0.066 0.000 1.930 17 A HA -0.139 4.181 4.320 -0.001 0.000 0.217 17 A C 1.756 179.356 177.584 0.027 0.000 1.175 17 A CA 1.774 53.839 52.037 0.047 0.000 0.627 17 A CB -0.511 18.516 19.000 0.046 0.000 0.815 17 A HN 0.444 nan 8.150 nan 0.000 0.443 18 D N -0.789 119.603 120.400 -0.013 0.000 2.144 18 D HA -0.092 4.548 4.640 -0.001 0.000 0.199 18 D C 0.898 177.001 176.300 -0.328 0.000 0.984 18 D CA 1.164 55.055 54.000 -0.182 0.000 0.834 18 D CB -0.294 40.304 40.800 -0.337 0.000 0.955 18 D HN 0.513 nan 8.370 nan 0.000 0.465 19 F N 0.276 120.228 119.950 0.004 0.000 2.693 19 F HA 0.222 4.749 4.527 -0.001 0.000 0.303 19 F C 0.348 176.162 175.800 0.022 0.000 1.097 19 F CA -0.323 57.681 58.000 0.007 0.000 1.330 19 F CB 0.278 39.242 39.000 -0.061 0.000 1.067 19 F HN -0.342 nan 8.300 nan 0.000 0.565 20 R N 0.974 121.551 120.500 0.127 0.000 3.416 20 R HA -0.197 4.142 4.340 -0.001 0.000 0.263 20 R C -0.545 175.807 176.300 0.086 0.000 1.053 20 R CA 0.712 56.864 56.100 0.087 0.000 0.705 20 R CB -3.118 27.236 30.300 0.090 0.000 1.124 20 R HN 0.589 nan 8.270 nan 0.000 0.444 21 I N -3.722 116.902 120.570 0.090 0.000 3.108 21 I HA 0.648 4.818 4.170 -0.001 0.000 0.312 21 I C 0.858 176.999 176.117 0.041 0.000 1.095 21 I CA -1.178 60.157 61.300 0.059 0.000 1.000 21 I CB 2.214 40.248 38.000 0.056 0.000 1.229 21 I HN 0.064 nan 8.210 nan 0.000 0.454 22 S N 0.364 116.079 115.700 0.025 0.000 2.669 22 S HA 0.303 4.773 4.470 -0.001 0.000 0.270 22 S C 1.038 175.649 174.600 0.018 0.000 1.225 22 S CA 0.206 58.417 58.200 0.018 0.000 0.991 22 S CB 1.304 64.510 63.200 0.010 0.000 0.987 22 S HN 0.892 nan 8.310 nan 0.000 0.552 23 T N -1.156 113.408 114.554 0.016 0.000 2.851 23 T HA 0.130 4.480 4.350 -0.001 0.000 0.262 23 T C 1.855 176.561 174.700 0.011 0.000 1.043 23 T CA 0.775 62.885 62.100 0.017 0.000 1.140 23 T CB -0.899 67.980 68.868 0.018 0.000 0.872 23 T HN 0.832 nan 8.240 nan 0.000 0.446 24 A N 2.235 125.060 122.820 0.008 0.000 1.844 24 A HA 0.731 5.051 4.320 -0.001 0.000 0.212 24 A C 1.617 179.203 177.584 0.002 0.000 1.221 24 A CA 0.626 52.666 52.037 0.005 0.000 0.607 24 A CB -0.812 18.190 19.000 0.005 0.000 0.878 24 A HN 0.820 nan 8.150 nan 0.000 0.451 25 A N -0.615 122.206 122.820 0.002 0.000 2.303 25 A HA 0.583 4.902 4.320 -0.001 0.000 0.320 25 A C 0.075 177.661 177.584 0.003 0.000 1.192 25 A CA -0.533 51.504 52.037 0.000 0.000 0.821 25 A CB 0.625 19.625 19.000 0.000 0.000 1.188 25 A HN 0.240 nan 8.150 nan 0.000 0.492 26 L N 2.593 123.817 121.223 0.001 0.000 2.567 26 L HA 0.104 4.444 4.340 -0.001 0.000 0.225 26 L C 1.776 178.639 176.870 -0.012 0.000 1.119 26 L CA 0.716 55.552 54.840 -0.007 0.000 0.871 26 L CB -1.535 40.517 42.059 -0.010 0.000 1.036 26 L HN 0.754 nan 8.230 nan 0.000 0.459 27 L N -0.229 120.989 121.223 -0.009 0.000 2.023 27 L HA -0.092 4.248 4.340 -0.001 0.000 0.205 27 L C 2.531 179.395 176.870 -0.011 0.000 1.073 27 L CA 1.726 56.556 54.840 -0.016 0.000 0.745 27 L CB -0.455 41.599 42.059 -0.008 0.000 0.900 27 L HN 0.265 nan 8.230 nan 0.000 0.435 28 Q N -0.935 118.863 119.800 -0.003 0.000 2.124 28 Q HA -0.154 4.186 4.340 -0.001 0.000 0.202 28 Q C 2.136 178.134 176.000 -0.004 0.000 0.977 28 Q CA 1.405 57.208 55.803 -0.000 0.000 0.850 28 Q CB -0.228 28.512 28.738 0.004 0.000 0.901 28 Q HN 0.672 nan 8.270 nan 0.000 0.429 29 A N 1.022 123.839 122.820 -0.006 0.000 2.019 29 A HA -0.197 4.123 4.320 -0.001 0.000 0.219 29 A C 1.795 179.373 177.584 -0.010 0.000 1.164 29 A CA 1.424 53.457 52.037 -0.007 0.000 0.644 29 A CB -0.362 18.635 19.000 -0.006 0.000 0.805 29 A HN 0.311 nan 8.150 nan 0.000 0.449 30 N N -0.329 118.362 118.700 -0.016 0.000 2.322 30 N HA 0.020 4.760 4.740 -0.001 0.000 0.186 30 N C -1.983 173.515 175.510 -0.019 0.000 1.037 30 N CA 0.242 53.279 53.050 -0.021 0.000 0.869 30 N CB -0.707 37.769 38.487 -0.019 0.000 1.036 30 N HN 0.144 nan 8.380 nan 0.000 0.439 31 P HA 0.209 nan 4.420 nan 0.000 0.273 31 P C -0.010 177.287 177.300 -0.005 0.000 1.428 31 P CA 0.103 63.197 63.100 -0.011 0.000 0.995 31 P CB 0.636 32.332 31.700 -0.008 0.000 1.286 32 S N 3.300 118.998 115.700 -0.005 0.000 2.453 32 S HA -0.099 4.371 4.470 -0.001 0.000 0.231 32 S C 1.628 176.228 174.600 0.000 0.000 1.005 32 S CA 0.271 58.469 58.200 -0.002 0.000 0.949 32 S CB -0.680 62.518 63.200 -0.003 0.000 0.774 32 S HN 0.551 nan 8.310 nan 0.000 0.510 33 L N -0.393 120.830 121.223 0.000 0.000 2.633 33 L HA 0.104 4.444 4.340 -0.001 0.000 0.235 33 L C 0.707 177.580 176.870 0.006 0.000 1.163 33 L CA 0.884 55.725 54.840 0.002 0.000 0.859 33 L CB -0.636 41.423 42.059 0.001 0.000 0.973 33 L HN 0.175 nan 8.230 nan 0.000 0.451 34 Q N 1.835 121.639 119.800 0.007 0.000 2.380 34 Q HA 0.208 4.548 4.340 -0.001 0.000 0.254 34 Q C 0.705 176.711 176.000 0.011 0.000 0.927 34 Q CA 0.470 56.280 55.803 0.012 0.000 0.950 34 Q CB 0.297 29.043 28.738 0.013 0.000 1.206 34 Q HN 0.602 nan 8.270 nan 0.000 0.414 35 A N 0.626 123.451 122.820 0.009 0.000 3.202 35 A HA 0.519 4.839 4.320 -0.001 0.000 0.258 35 A C 0.553 178.143 177.584 0.011 0.000 1.572 35 A CA 0.220 52.263 52.037 0.009 0.000 1.241 35 A CB -0.329 18.674 19.000 0.007 0.000 1.127 35 A HN 0.335 nan 8.150 nan 0.000 0.648 36 G N 0.076 108.884 108.800 0.014 0.000 3.162 36 G HA2 0.368 4.328 3.960 -0.001 0.000 0.599 36 G HA3 0.368 4.328 3.960 -0.001 0.000 0.599 36 G C -0.973 173.939 174.900 0.019 0.000 1.335 36 G CA -0.391 44.718 45.100 0.016 0.000 1.091 36 G HN 1.619 nan 8.290 nan 0.000 0.570 37 L N 1.511 122.749 121.223 0.025 0.000 2.309 37 L HA 1.001 5.341 4.340 -0.001 0.000 0.282 37 L C 0.386 177.273 176.870 0.028 0.000 1.036 37 L CA -0.179 54.679 54.840 0.032 0.000 0.806 37 L CB 2.063 44.149 42.059 0.046 0.000 1.220 37 L HN 0.966 nan 8.230 nan 0.000 0.429 38 T N 1.637 116.205 114.554 0.024 0.000 2.841 38 T HA 0.828 5.178 4.350 -0.001 0.000 0.285 38 T C 0.078 174.784 174.700 0.010 0.000 0.991 38 T CA -0.234 61.875 62.100 0.015 0.000 0.966 38 T CB 1.204 70.076 68.868 0.007 0.000 0.962 38 T HN 1.082 nan 8.240 nan 0.000 0.438 39 A N 1.946 124.772 122.820 0.009 0.000 2.546 39 A HA 0.562 4.881 4.320 -0.001 0.000 0.243 39 A C 1.623 179.196 177.584 -0.018 0.000 1.063 39 A CA 0.510 52.545 52.037 -0.003 0.000 0.757 39 A CB -1.098 17.902 19.000 0.001 0.000 0.991 39 A HN 2.373 nan 8.150 nan 0.000 0.503 40 G N 0.922 109.699 108.800 -0.038 0.000 2.232 40 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.226 40 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.226 40 G C 0.420 175.291 174.900 -0.048 0.000 0.996 40 G CA 0.437 45.509 45.100 -0.046 0.000 0.626 40 G HN 1.498 nan 8.290 nan 0.000 0.509 41 Q N 0.706 120.484 119.800 -0.036 0.000 2.396 41 Q HA 0.679 5.019 4.340 -0.001 0.000 0.221 41 Q C -0.102 175.874 176.000 -0.040 0.000 1.025 41 Q CA 0.269 56.055 55.803 -0.029 0.000 0.946 41 Q CB 1.250 29.982 28.738 -0.011 0.000 1.224 41 Q HN 0.363 nan 8.270 nan 0.000 0.539 42 S N 1.130 116.813 115.700 -0.029 0.000 2.489 42 S HA 0.600 5.070 4.470 -0.001 0.000 0.291 42 S C -0.373 174.226 174.600 -0.002 0.000 1.151 42 S CA -0.921 57.264 58.200 -0.025 0.000 1.082 42 S CB 0.247 63.430 63.200 -0.028 0.000 1.019 42 S HN 0.546 nan 8.310 nan 0.000 0.492 43 I N 2.356 122.939 120.570 0.022 0.000 2.846 43 I HA 0.829 4.999 4.170 -0.001 0.000 0.307 43 I C -0.494 175.613 176.117 -0.016 0.000 1.053 43 I CA -1.379 59.930 61.300 0.016 0.000 1.050 43 I CB 2.011 40.039 38.000 0.047 0.000 1.239 43 I HN 0.398 nan 8.210 nan 0.000 0.439 44 V N 2.345 122.229 119.914 -0.049 0.000 2.539 44 V HA 0.550 4.669 4.120 -0.001 0.000 0.292 44 V C -0.161 175.843 176.094 -0.150 0.000 1.045 44 V CA -0.570 61.676 62.300 -0.091 0.000 0.945 44 V CB 1.429 33.211 31.823 -0.069 0.000 0.993 44 V HN 0.551 nan 8.190 nan 0.000 0.464 45 I N 5.763 126.190 120.570 -0.239 0.000 2.304 45 I HA 0.450 4.620 4.170 -0.001 0.000 0.291 45 I C -1.967 174.045 176.117 -0.175 0.000 1.018 45 I CA -2.469 58.641 61.300 -0.315 0.000 1.260 45 I CB 0.835 38.455 38.000 -0.633 0.000 1.390 45 I HN 0.570 nan 8.210 nan 0.000 0.475 46 P HA 0.241 nan 4.420 nan 0.000 0.274 46 P C 0.665 177.944 177.300 -0.035 0.000 1.231 46 P CA 0.158 63.223 63.100 -0.059 0.000 0.790 46 P CB 1.177 32.853 31.700 -0.039 0.000 0.951 47 G N 0.255 109.045 108.800 -0.017 0.000 2.157 47 G HA2 -0.170 3.790 3.960 -0.001 0.000 0.248 47 G HA3 -0.170 3.790 3.960 -0.001 0.000 0.248 47 G C -0.336 174.572 174.900 0.012 0.000 0.979 47 G CA -0.065 45.038 45.100 0.005 0.000 0.650 47 G HN 0.511 nan 8.290 nan 0.000 0.529 48 L N 0.671 121.889 121.223 -0.009 0.000 2.472 48 L HA 0.553 4.893 4.340 -0.001 0.000 0.260 48 L C -2.136 174.719 176.870 -0.025 0.000 0.963 48 L CA -2.114 52.723 54.840 -0.005 0.000 0.829 48 L CB 2.724 44.776 42.059 -0.011 0.000 1.348 48 L HN -0.010 nan 8.230 nan 0.000 0.408 49 P HA 0.133 nan 4.420 nan 0.000 0.278 49 P C -1.183 176.102 177.300 -0.025 0.000 1.266 49 P CA -0.447 62.648 63.100 -0.009 0.000 0.807 49 P CB 0.716 32.423 31.700 0.011 0.000 1.094 50 D N 1.248 121.642 120.400 -0.010 0.000 2.434 50 D HA -0.013 4.627 4.640 -0.001 0.000 0.252 50 D C -1.190 175.135 176.300 0.041 0.000 1.185 50 D CA -1.663 52.341 54.000 0.007 0.000 0.886 50 D CB 0.336 41.160 40.800 0.039 0.000 1.148 50 D HN 0.133 nan 8.370 nan 0.000 0.483 51 P HA -0.200 nan 4.420 nan 0.000 0.220 51 P C 1.207 178.593 177.300 0.142 0.000 1.148 51 P CA 0.808 63.987 63.100 0.132 0.000 0.803 51 P CB -0.064 31.788 31.700 0.254 0.000 0.782 52 Y N 2.128 122.447 120.300 0.032 0.000 2.497 52 Y HA -0.127 4.423 4.550 -0.001 0.000 0.292 52 Y C 2.170 178.072 175.900 0.004 0.000 1.137 52 Y CA 1.868 59.974 58.100 0.011 0.000 1.285 52 Y CB -1.026 37.434 38.460 -0.000 0.000 0.991 52 Y HN 0.048 nan 8.280 nan 0.000 0.556 53 T N -2.352 112.157 114.554 -0.075 0.000 3.088 53 T HA 0.075 4.425 4.350 -0.001 0.000 0.259 53 T C 0.658 175.274 174.700 -0.140 0.000 1.122 53 T CA 0.228 62.247 62.100 -0.135 0.000 1.095 53 T CB -0.551 68.295 68.868 -0.037 0.000 0.930 53 T HN 0.142 nan 8.240 nan 0.000 0.508 54 I N 3.739 124.257 120.570 -0.087 0.000 2.312 54 I HA 0.247 4.417 4.170 -0.001 0.000 0.291 54 I C -1.387 174.657 176.117 -0.123 0.000 1.031 54 I CA -2.453 58.821 61.300 -0.042 0.000 1.293 54 I CB 1.833 39.883 38.000 0.084 0.000 1.403 54 I HN -0.021 nan 8.210 nan 0.000 0.484 55 P HA -0.023 nan 4.420 nan 0.000 0.249 55 P C -0.335 176.803 177.300 -0.270 0.000 1.229 55 P CA 0.597 63.513 63.100 -0.308 0.000 0.788 55 P CB -0.004 31.466 31.700 -0.383 0.000 1.072 56 Y N -0.036 120.280 120.300 0.026 0.000 2.335 56 Y HA 0.425 4.975 4.550 -0.001 0.000 0.323 56 Y C 0.957 176.946 175.900 0.149 0.000 1.224 56 Y CA -0.370 57.773 58.100 0.072 0.000 1.241 56 Y CB 1.024 39.519 38.460 0.059 0.000 1.235 56 Y HN -0.042 nan 8.280 nan 0.000 0.492 57 H N 2.939 122.130 119.070 0.202 0.000 2.966 57 H HA 0.465 5.020 4.556 -0.001 0.000 0.347 57 H C -1.628 173.763 175.328 0.106 0.000 1.048 57 H CA -0.743 55.383 56.048 0.130 0.000 1.295 57 H CB 1.089 30.908 29.762 0.096 0.000 1.744 57 H HN 0.644 nan 8.280 nan 0.000 0.513 58 I N 3.986 124.594 120.570 0.064 0.000 2.359 58 I HA 0.458 4.628 4.170 -0.001 0.000 0.294 58 I C -0.182 175.778 176.117 -0.262 0.000 0.987 58 I CA -0.472 60.782 61.300 -0.076 0.000 1.225 58 I CB 1.563 39.575 38.000 0.019 0.000 1.366 58 I HN 0.581 nan 8.210 nan 0.000 0.466 59 A N 6.396 129.067 122.820 -0.249 0.000 2.343 59 A HA 0.765 5.085 4.320 -0.001 0.000 0.308 59 A C -1.019 176.514 177.584 -0.086 0.000 1.092 59 A CA -0.480 51.432 52.037 -0.209 0.000 0.751 59 A CB 1.427 20.273 19.000 -0.256 0.000 1.203 59 A HN 0.422 nan 8.150 nan 0.000 0.452 60 V N 1.817 121.704 119.914 -0.045 0.000 2.448 60 V HA 0.599 4.718 4.120 -0.001 0.000 0.295 60 V C 0.297 176.382 176.094 -0.016 0.000 1.025 60 V CA -0.432 61.853 62.300 -0.026 0.000 0.859 60 V CB 1.846 33.655 31.823 -0.024 0.000 0.988 60 V HN 0.894 nan 8.190 nan 0.000 0.431 61 S N 4.385 120.076 115.700 -0.015 0.000 2.438 61 S HA 0.511 4.980 4.470 -0.001 0.000 0.316 61 S C 0.941 175.535 174.600 -0.010 0.000 1.084 61 S CA -0.595 57.599 58.200 -0.010 0.000 1.107 61 S CB 0.695 63.889 63.200 -0.010 0.000 0.981 61 S HN 0.558 nan 8.310 nan 0.000 0.466 62 I N 4.538 125.103 120.570 -0.008 0.000 2.202 62 I HA -0.012 4.157 4.170 -0.001 0.000 0.242 62 I C 2.564 178.677 176.117 -0.008 0.000 1.091 62 I CA 1.351 62.645 61.300 -0.010 0.000 1.368 62 I CB -0.587 37.409 38.000 -0.007 0.000 1.058 62 I HN 0.794 nan 8.210 nan 0.000 0.410 63 G N 0.525 109.322 108.800 -0.004 0.000 2.453 63 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.215 63 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.215 63 G C 1.738 176.636 174.900 -0.004 0.000 1.201 63 G CA 0.782 45.880 45.100 -0.003 0.000 0.784 63 G HN 0.488 nan 8.290 nan 0.000 0.545 64 A N -0.223 122.594 122.820 -0.004 0.000 2.209 64 A HA 0.207 4.527 4.320 -0.001 0.000 0.212 64 A C 1.317 178.899 177.584 -0.004 0.000 1.158 64 A CA 1.255 53.290 52.037 -0.004 0.000 0.742 64 A CB -0.208 18.789 19.000 -0.005 0.000 0.790 64 A HN 0.303 nan 8.150 nan 0.000 0.472 65 K N 0.488 120.884 120.400 -0.007 0.000 3.148 65 K HA -0.155 4.165 4.320 -0.001 0.000 0.267 65 K C -0.082 176.518 176.600 0.000 0.000 0.996 65 K CA 1.362 57.644 56.287 -0.009 0.000 0.737 65 K CB -2.949 29.546 32.500 -0.009 0.000 1.308 65 K HN 0.862 nan 8.250 nan 0.000 0.470 66 T N -2.285 112.269 114.554 0.001 0.000 2.893 66 T HA 0.732 5.081 4.350 -0.001 0.000 0.291 66 T C -0.143 174.564 174.700 0.013 0.000 1.028 66 T CA -1.097 61.010 62.100 0.013 0.000 0.995 66 T CB 2.700 71.568 68.868 0.001 0.000 1.051 66 T HN 0.263 nan 8.240 nan 0.000 0.470 67 L N 1.996 123.249 121.223 0.050 0.000 2.349 67 L HA 0.640 4.980 4.340 -0.001 0.000 0.278 67 L C -0.719 176.191 176.870 0.067 0.000 0.996 67 L CA -0.317 54.557 54.840 0.058 0.000 0.825 67 L CB 1.696 43.803 42.059 0.081 0.000 1.243 67 L HN 0.868 nan 8.230 nan 0.000 0.412 68 T N 5.422 119.975 114.554 -0.001 0.000 2.829 68 T HA 0.488 4.838 4.350 -0.001 0.000 0.282 68 T C -0.741 173.946 174.700 -0.020 0.000 0.990 68 T CA -0.298 61.778 62.100 -0.040 0.000 1.028 68 T CB 1.556 70.385 68.868 -0.066 0.000 0.951 68 T HN 0.432 nan 8.240 nan 0.000 0.460 69 L N 2.784 124.002 121.223 -0.008 0.000 2.313 69 L HA 0.721 5.061 4.340 -0.001 0.000 0.283 69 L C -0.496 176.400 176.870 0.043 0.000 1.013 69 L CA 0.082 54.943 54.840 0.034 0.000 0.816 69 L CB 1.549 43.650 42.059 0.070 0.000 1.236 69 L HN 0.558 nan 8.230 nan 0.000 0.419 70 S N 4.739 120.494 115.700 0.092 0.000 2.566 70 S HA 0.795 5.265 4.470 -0.001 0.000 0.298 70 S C -1.299 173.420 174.600 0.199 0.000 1.083 70 S CA -0.519 57.747 58.200 0.110 0.000 0.978 70 S CB 1.795 65.042 63.200 0.078 0.000 1.073 70 S HN 0.674 nan 8.310 nan 0.000 0.491 71 L N 2.968 124.269 121.223 0.130 0.000 2.376 71 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 71 L C -0.326 176.535 176.870 -0.016 0.000 0.987 71 L CA -0.010 54.851 54.840 0.035 0.000 0.828 71 L CB 0.755 42.833 42.059 0.033 0.000 1.249 71 L HN 0.657 nan 8.230 nan 0.000 0.409 72 N N 4.453 123.118 118.700 -0.058 0.000 2.707 72 N HA -0.265 4.474 4.740 -0.001 0.000 0.253 72 N C -0.231 175.287 175.510 0.014 0.000 0.998 72 N CA 1.172 54.200 53.050 -0.037 0.000 0.751 72 N CB -1.048 37.405 38.487 -0.056 0.000 0.920 72 N HN 0.833 nan 8.380 nan 0.000 0.539 73 N N -1.632 117.099 118.700 0.051 0.000 2.747 73 N HA -0.216 4.523 4.740 -0.001 0.000 0.249 73 N C -0.513 175.024 175.510 0.045 0.000 1.107 73 N CA 0.984 54.076 53.050 0.070 0.000 0.707 73 N CB -0.720 37.810 38.487 0.072 0.000 1.054 73 N HN 0.595 nan 8.380 nan 0.000 0.555 74 R N -0.004 120.517 120.500 0.036 0.000 2.494 74 R HA 0.524 4.863 4.340 -0.001 0.000 0.305 74 R C 0.430 176.746 176.300 0.027 0.000 0.959 74 R CA -0.759 55.356 56.100 0.025 0.000 0.864 74 R CB 1.942 32.252 30.300 0.016 0.000 1.159 74 R HN -0.142 nan 8.270 nan 0.000 0.446 78 T N 2.863 117.112 114.554 -0.508 0.000 2.824 78 T HA 0.623 4.973 4.350 -0.001 0.000 0.282 78 T C -1.268 173.144 174.700 -0.480 0.000 0.993 78 T CA -0.488 61.384 62.100 -0.380 0.000 0.967 78 T CB 0.400 69.160 68.868 -0.180 0.000 0.960 78 T HN 0.322 nan 8.240 nan 0.000 0.441 79 Y N 2.853 123.147 120.300 -0.010 0.000 2.499 79 Y HA 0.505 5.055 4.550 -0.000 0.000 0.347 79 Y C -2.208 173.695 175.900 0.005 0.000 0.987 79 Y CA -2.727 55.376 58.100 0.005 0.000 1.044 79 Y CB 2.003 40.461 38.460 -0.003 0.000 1.245 79 Y HN 0.399 nan 8.280 nan 0.000 0.461 80 P HA 0.346 nan 4.420 nan 0.000 0.278 80 P C -0.948 176.383 177.300 0.052 0.000 1.238 80 P CA -0.076 63.089 63.100 0.108 0.000 0.794 80 P CB 1.493 33.268 31.700 0.125 0.000 0.955 81 I N -1.464 119.102 120.570 -0.007 0.000 2.969 81 I HA 0.833 5.003 4.170 -0.001 0.000 0.307 81 I C -0.815 175.253 176.117 -0.082 0.000 1.149 81 I CA -1.684 59.576 61.300 -0.068 0.000 1.008 81 I CB 2.308 40.271 38.000 -0.061 0.000 1.232 81 I HN 0.234 nan 8.210 nan 0.000 0.435 82 A N 3.452 126.202 122.820 -0.117 0.000 2.293 82 A HA 0.836 5.155 4.320 -0.001 0.000 0.302 82 A C -0.073 177.460 177.584 -0.084 0.000 1.119 82 A CA -0.210 51.770 52.037 -0.095 0.000 0.823 82 A CB 1.132 20.066 19.000 -0.109 0.000 1.097 82 A HN 1.260 nan 8.150 nan 0.000 0.491 83 V N -1.181 118.701 119.914 -0.053 0.000 3.156 83 V HA 0.941 5.061 4.120 -0.001 0.000 0.311 83 V C 0.498 176.583 176.094 -0.014 0.000 1.208 83 V CA -0.429 61.849 62.300 -0.037 0.000 1.063 83 V CB 0.949 32.755 31.823 -0.028 0.000 1.098 83 V HN 1.490 nan 8.190 nan 0.000 0.452 84 G N 0.600 109.404 108.800 0.007 0.000 2.491 84 G HA2 0.330 4.290 3.960 -0.001 0.000 0.242 84 G HA3 0.330 4.290 3.960 -0.001 0.000 0.242 84 G C -0.029 174.879 174.900 0.013 0.000 1.266 84 G CA -0.485 44.630 45.100 0.025 0.000 0.844 84 G HN 0.925 nan 8.290 nan 0.000 0.571 85 K N 0.389 120.797 120.400 0.013 0.000 2.285 85 K HA 0.014 4.333 4.320 -0.001 0.000 0.255 85 K C 1.819 178.427 176.600 0.013 0.000 1.000 85 K CA 0.135 56.428 56.287 0.009 0.000 0.887 85 K CB 0.872 33.376 32.500 0.006 0.000 0.997 85 K HN 0.557 nan 8.250 nan 0.000 0.510 86 I N -1.703 118.872 120.570 0.009 0.000 2.493 86 I HA -0.180 3.990 4.170 -0.001 0.000 0.254 86 I C 1.342 177.468 176.117 0.014 0.000 1.160 86 I CA 1.405 62.711 61.300 0.010 0.000 1.445 86 I CB -0.194 37.810 38.000 0.007 0.000 1.086 86 I HN 0.372 nan 8.210 nan 0.000 0.433 87 L N 1.038 122.269 121.223 0.014 0.000 2.585 87 L HA 0.172 4.512 4.340 -0.001 0.000 0.226 87 L C 0.642 177.526 176.870 0.024 0.000 1.113 87 L CA 0.542 55.392 54.840 0.017 0.000 0.876 87 L CB -0.162 41.904 42.059 0.012 0.000 1.072 87 L HN 0.455 nan 8.230 nan 0.000 0.468 88 T N -3.225 111.346 114.554 0.028 0.000 3.504 88 T HA 0.355 4.705 4.350 -0.001 0.000 0.286 88 T C -0.175 174.563 174.700 0.063 0.000 1.530 88 T CA -0.621 61.506 62.100 0.044 0.000 1.652 88 T CB 0.506 69.390 68.868 0.026 0.000 0.895 88 T HN 0.031 nan 8.240 nan 0.000 0.674 89 Q N 1.132 120.970 119.800 0.063 0.000 2.312 89 Q HA 0.395 4.735 4.340 -0.001 0.000 0.236 89 Q C -0.098 175.944 176.000 0.069 0.000 0.965 89 Q CA -0.612 55.221 55.803 0.050 0.000 0.894 89 Q CB 0.849 29.602 28.738 0.026 0.000 1.225 89 Q HN 0.419 nan 8.270 nan 0.000 0.478 90 T N 4.262 118.837 114.554 0.035 0.000 2.799 90 T HA 0.165 4.514 4.350 -0.001 0.000 0.296 90 T C -2.098 172.556 174.700 -0.077 0.000 0.947 90 T CA -0.975 61.118 62.100 -0.010 0.000 1.141 90 T CB 0.165 69.017 68.868 -0.027 0.000 0.891 90 T HN 0.384 nan 8.240 nan 0.000 0.533 91 P HA 0.180 nan 4.420 nan 0.000 0.272 91 P C -0.075 177.246 177.300 0.034 0.000 1.223 91 P CA -0.433 62.598 63.100 -0.114 0.000 0.784 91 P CB 0.437 31.997 31.700 -0.232 0.000 0.923 92 T N -1.648 112.975 114.554 0.114 0.000 2.943 92 T HA 0.735 5.084 4.350 -0.001 0.000 0.284 92 T C 0.415 175.225 174.700 0.182 0.000 1.015 92 T CA 0.048 62.243 62.100 0.159 0.000 1.042 92 T CB 1.275 70.182 68.868 0.065 0.000 1.055 92 T HN 0.838 nan 8.240 nan 0.000 0.500 93 G N 0.777 109.640 108.800 0.105 0.000 2.280 93 G HA2 0.176 4.136 3.960 -0.001 0.000 0.277 93 G HA3 0.176 4.136 3.960 -0.001 0.000 0.277 93 G C -1.672 173.053 174.900 -0.292 0.000 1.288 93 G CA -0.908 44.105 45.100 -0.146 0.000 1.075 93 G HN 0.807 nan 8.290 nan 0.000 0.480 94 E N 0.213 120.089 120.200 -0.539 0.000 2.146 94 E HA 0.670 5.020 4.350 -0.001 0.000 0.282 94 E C -0.867 175.169 176.600 -0.940 0.000 0.989 94 E CA -0.065 56.033 56.400 -0.503 0.000 0.799 94 E CB 1.236 30.742 29.700 -0.322 0.000 1.088 94 E HN 0.302 nan 8.360 nan 0.000 0.397 95 F N 1.361 121.098 119.950 -0.356 0.000 2.679 95 F HA 0.535 5.061 4.527 -0.001 0.000 0.341 95 F C -0.429 174.968 175.800 -0.672 0.000 1.095 95 F CA -0.897 56.882 58.000 -0.369 0.000 1.004 95 F CB 1.104 40.006 39.000 -0.164 0.000 1.388 95 F HN 0.252 nan 8.300 nan 0.000 0.505 96 Y N 0.389 120.851 120.300 0.270 0.000 2.562 96 Y HA 0.490 5.040 4.550 -0.001 0.000 0.345 96 Y C -0.552 175.436 175.900 0.146 0.000 1.045 96 Y CA -1.359 56.860 58.100 0.198 0.000 1.028 96 Y CB 1.250 39.842 38.460 0.219 0.000 1.297 96 Y HN 0.123 nan 8.280 nan 0.000 0.463 97 I N 4.038 124.763 120.570 0.258 0.000 2.452 97 I HA -0.010 4.160 4.170 -0.001 0.000 0.287 97 I C 0.538 176.763 176.117 0.180 0.000 1.079 97 I CA 0.327 61.717 61.300 0.149 0.000 1.387 97 I CB 0.603 38.656 38.000 0.089 0.000 1.404 97 I HN 0.736 nan 8.210 nan 0.000 0.522 98 I N 5.296 125.961 120.570 0.159 0.000 2.729 98 I HA 0.006 4.176 4.170 -0.001 0.000 0.256 98 I C 0.706 176.907 176.117 0.139 0.000 1.115 98 I CA 0.939 62.343 61.300 0.173 0.000 1.446 98 I CB -0.554 37.550 38.000 0.173 0.000 1.176 98 I HN 0.705 nan 8.210 nan 0.000 0.446 99 N N 1.172 119.953 118.700 0.135 0.000 3.261 99 N HA 0.380 5.120 4.740 -0.001 0.000 0.248 99 N C -0.658 174.954 175.510 0.170 0.000 1.498 99 N CA -0.895 52.237 53.050 0.137 0.000 0.884 99 N CB 1.668 40.233 38.487 0.131 0.000 1.428 99 N HN 0.049 nan 8.380 nan 0.000 0.517 100 R N -0.737 119.880 120.500 0.196 0.000 2.692 100 R HA 0.493 4.833 4.340 -0.001 0.000 0.269 100 R C -1.788 174.682 176.300 0.283 0.000 1.030 100 R CA -0.555 55.714 56.100 0.282 0.000 0.882 100 R CB 1.031 31.472 30.300 0.235 0.000 1.250 100 R HN 0.777 nan 8.270 nan 0.000 0.465 101 Q N 1.732 121.732 119.800 0.332 0.000 2.263 101 Q HA 0.400 4.739 4.340 -0.001 0.000 0.266 101 Q C -1.038 174.899 176.000 -0.106 0.000 1.002 101 Q CA -0.777 55.099 55.803 0.123 0.000 0.790 101 Q CB 3.288 32.048 28.738 0.036 0.000 1.272 101 Q HN 0.532 nan 8.270 nan 0.000 0.435 102 R N 2.503 122.778 120.500 -0.376 0.000 2.491 102 R HA 0.071 4.411 4.340 -0.001 0.000 0.283 102 R C 0.046 176.056 176.300 -0.483 0.000 1.072 102 R CA 0.279 55.798 56.100 -0.968 0.000 1.048 102 R CB 0.371 30.342 30.300 -0.549 0.000 0.983 102 R HN 0.894 nan 8.270 nan 0.000 0.450 103 N N 3.881 122.303 118.700 -0.464 0.000 2.686 103 N HA -0.120 4.620 4.740 -0.001 0.000 0.261 103 N C -1.594 173.866 175.510 -0.084 0.000 1.001 103 N CA -0.123 52.821 53.050 -0.176 0.000 0.764 103 N CB 0.137 38.546 38.487 -0.131 0.000 0.898 103 N HN 0.612 nan 8.380 nan 0.000 0.544 104 P HA -0.038 nan 4.420 nan 0.000 0.218 104 P C 1.153 178.495 177.300 0.070 0.000 1.149 104 P CA 1.893 64.999 63.100 0.010 0.000 0.817 104 P CB 0.039 31.766 31.700 0.045 0.000 0.785 105 G N -0.913 107.946 108.800 0.098 0.000 2.760 105 G HA2 0.204 4.164 3.960 -0.001 0.000 0.246 105 G HA3 0.204 4.164 3.960 -0.001 0.000 0.246 105 G C 0.288 175.243 174.900 0.091 0.000 1.359 105 G CA -0.163 44.981 45.100 0.072 0.000 0.861 105 G HN 0.606 nan 8.290 nan 0.000 0.541 106 G N -0.868 107.939 108.800 0.012 0.000 2.547 106 G HA2 0.020 3.980 3.960 -0.001 0.000 0.271 106 G HA3 0.020 3.980 3.960 -0.001 0.000 0.271 106 G C -0.468 174.329 174.900 -0.172 0.000 1.209 106 G CA 1.170 46.225 45.100 -0.074 0.000 0.959 106 G HN 1.526 nan 8.290 nan 0.000 0.563 107 P HA 0.130 nan 4.420 nan 0.000 0.234 107 P C 1.240 178.278 177.300 -0.437 0.000 1.167 107 P CA 1.239 64.052 63.100 -0.480 0.000 0.763 107 P CB -0.198 31.101 31.700 -0.668 0.000 0.835 108 F N -0.570 119.383 119.950 0.005 0.000 2.746 108 F HA 0.300 4.827 4.527 -0.001 0.000 0.297 108 F C 2.012 177.914 175.800 0.170 0.000 1.113 108 F CA 0.486 58.510 58.000 0.040 0.000 1.367 108 F CB -0.604 38.383 39.000 -0.023 0.000 1.111 108 F HN 0.038 nan 8.300 nan 0.000 0.590 109 G N 1.476 110.402 108.800 0.210 0.000 2.583 109 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.292 109 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.292 109 G C 1.192 176.176 174.900 0.140 0.000 1.203 109 G CA 0.344 45.534 45.100 0.150 0.000 0.987 109 G HN 0.491 nan 8.290 nan 0.000 0.554 110 A N -1.695 121.206 122.820 0.135 0.000 2.067 110 A HA 0.556 4.875 4.320 -0.001 0.000 0.217 110 A C 0.783 178.400 177.584 0.055 0.000 1.156 110 A CA 2.005 54.096 52.037 0.091 0.000 0.683 110 A CB 0.064 19.137 19.000 0.122 0.000 0.808 110 A HN 1.237 nan 8.150 nan 0.000 0.455 111 Y N -2.793 117.587 120.300 0.134 0.000 2.521 111 Y HA 0.425 4.975 4.550 -0.000 0.000 0.332 111 Y C -1.481 174.555 175.900 0.227 0.000 1.121 111 Y CA -1.048 57.133 58.100 0.135 0.000 1.037 111 Y CB 1.307 39.801 38.460 0.057 0.000 1.330 111 Y HN 0.319 nan 8.280 nan 0.000 0.452 112 W N 6.917 128.372 121.300 0.258 0.000 2.532 112 W HA 0.656 5.317 4.660 0.000 0.000 0.321 112 W C -2.432 174.196 176.519 0.183 0.000 1.037 112 W CA -1.083 56.361 57.345 0.165 0.000 1.220 112 W CB 1.531 30.959 29.460 -0.053 0.000 1.361 112 W HN 0.441 nan 8.180 nan 0.000 0.468 113 L N 5.365 126.342 121.223 -0.410 0.000 2.316 113 L HA 0.237 4.576 4.340 -0.001 0.000 0.280 113 L C 0.593 177.159 176.870 -0.506 0.000 1.006 113 L CA -0.292 54.383 54.840 -0.274 0.000 0.836 113 L CB 1.515 43.452 42.059 -0.203 0.000 1.221 113 L HN 0.223 nan 8.230 nan 0.000 0.418 114 S N 3.635 119.268 115.700 -0.112 0.000 2.533 114 S HA 0.480 4.950 4.470 -0.001 0.000 0.282 114 S C 0.223 174.826 174.600 0.004 0.000 1.304 114 S CA -0.348 57.903 58.200 0.085 0.000 1.063 114 S CB 0.325 63.716 63.200 0.318 0.000 0.881 114 S HN 0.346 nan 8.310 nan 0.000 0.493 115 L N 2.124 123.337 121.223 -0.016 0.000 2.387 115 L HA 0.351 4.691 4.340 -0.001 0.000 0.266 115 L C 1.189 178.093 176.870 0.057 0.000 1.059 115 L CA -0.585 54.258 54.840 0.004 0.000 0.801 115 L CB 1.008 42.985 42.059 -0.136 0.000 1.223 115 L HN 0.743 nan 8.230 nan 0.000 0.456 116 S N -0.184 115.576 115.700 0.099 0.000 2.942 116 S HA 0.406 4.876 4.470 -0.001 0.000 0.244 116 S C 0.107 174.683 174.600 -0.040 0.000 1.011 116 S CA -0.386 57.759 58.200 -0.091 0.000 1.102 116 S CB -0.450 62.681 63.200 -0.115 0.000 0.812 116 S HN 0.560 nan 8.310 nan 0.000 0.486 117 A N 0.930 123.793 122.820 0.073 0.000 2.356 117 A HA 0.843 5.163 4.320 -0.001 0.000 0.310 117 A C 0.188 177.901 177.584 0.214 0.000 1.075 117 A CA -0.591 51.514 52.037 0.113 0.000 0.746 117 A CB 0.983 20.020 19.000 0.062 0.000 1.221 117 A HN 0.848 nan 8.150 nan 0.000 0.443 118 A N 2.059 124.994 122.820 0.192 0.000 2.566 118 A HA 0.403 4.722 4.320 -0.001 0.000 0.245 118 A C 1.054 178.843 177.584 0.341 0.000 1.056 118 A CA 1.240 53.398 52.037 0.202 0.000 0.757 118 A CB -0.507 18.580 19.000 0.146 0.000 0.979 118 A HN 1.894 nan 8.150 nan 0.000 0.508 119 H N -0.035 119.112 119.070 0.129 0.000 3.636 119 H HA -0.188 4.368 4.556 -0.001 0.000 0.179 119 H C -1.055 174.266 175.328 -0.010 0.000 0.968 119 H CA 1.875 57.936 56.048 0.022 0.000 1.220 119 H CB -1.696 28.002 29.762 -0.108 0.000 1.023 119 H HN 0.752 nan 8.280 nan 0.000 0.366 120 Y N -0.006 120.463 120.300 0.281 0.000 2.387 120 Y HA 0.586 5.136 4.550 -0.000 0.000 0.330 120 Y C 1.343 177.246 175.900 0.005 0.000 1.133 120 Y CA 0.573 58.750 58.100 0.128 0.000 1.152 120 Y CB 2.196 40.605 38.460 -0.086 0.000 1.215 120 Y HN 0.314 nan 8.280 nan 0.000 0.466 121 G N 1.424 110.143 108.800 -0.135 0.000 2.645 121 G HA2 0.627 4.587 3.960 -0.001 0.000 0.292 121 G HA3 0.627 4.587 3.960 -0.001 0.000 0.292 121 G C -1.980 172.614 174.900 -0.511 0.000 1.415 121 G CA -0.920 43.787 45.100 -0.655 0.000 0.785 121 G HN 0.489 nan 8.290 nan 0.000 0.483 122 I N 1.156 121.398 120.570 -0.547 0.000 2.377 122 I HA 0.535 4.705 4.170 -0.001 0.000 0.293 122 I C -0.009 175.902 176.117 -0.345 0.000 0.987 122 I CA -0.755 60.317 61.300 -0.380 0.000 1.185 122 I CB 1.896 39.732 38.000 -0.273 0.000 1.341 122 I HN 0.828 nan 8.210 nan 0.000 0.455 123 H N 2.953 121.897 119.070 -0.211 0.000 2.966 123 H HA 0.787 5.343 4.556 -0.000 0.000 0.330 123 H C -0.065 175.283 175.328 0.034 0.000 1.292 123 H CA -0.920 55.113 56.048 -0.025 0.000 1.127 123 H CB 0.576 30.467 29.762 0.215 0.000 1.863 123 H HN 0.518 nan 8.280 nan 0.000 0.543 124 G N -0.943 108.021 108.800 0.274 0.000 2.485 124 G HA2 0.443 4.403 3.960 -0.001 0.000 0.260 124 G HA3 0.443 4.403 3.960 -0.001 0.000 0.260 124 G C -0.674 174.366 174.900 0.234 0.000 1.459 124 G CA 0.099 45.302 45.100 0.171 0.000 1.060 124 G HN 0.791 nan 8.290 nan 0.000 0.546 125 T N -1.296 113.342 114.554 0.139 0.000 2.977 125 T HA 0.264 4.614 4.350 -0.001 0.000 0.345 125 T C -0.201 174.528 174.700 0.047 0.000 1.562 125 T CA -0.241 61.913 62.100 0.090 0.000 1.090 125 T CB 1.160 70.039 68.868 0.018 0.000 1.383 125 T HN 0.645 nan 8.240 nan 0.000 0.484 126 N N 2.800 121.508 118.700 0.013 0.000 2.270 126 N HA 0.099 4.838 4.740 -0.001 0.000 0.198 126 N C 0.163 175.670 175.510 -0.006 0.000 1.117 126 N CA -0.206 52.845 53.050 0.002 0.000 0.845 126 N CB -0.080 38.396 38.487 -0.018 0.000 0.980 126 N HN 0.636 nan 8.380 nan 0.000 0.486 127 N N 0.723 119.417 118.700 -0.010 0.000 2.918 127 N HA 0.270 5.010 4.740 -0.001 0.000 0.270 127 N C -2.031 173.469 175.510 -0.017 0.000 1.536 127 N CA -1.687 51.354 53.050 -0.014 0.000 0.877 127 N CB 1.018 39.489 38.487 -0.026 0.000 1.190 127 N HN -0.154 nan 8.380 nan 0.000 0.492 128 P HA -0.128 nan 4.420 nan 0.000 0.218 128 P C 1.110 178.411 177.300 0.001 0.000 1.146 128 P CA 0.864 63.976 63.100 0.019 0.000 0.813 128 P CB 0.254 32.018 31.700 0.106 0.000 0.778 129 A N 0.323 123.148 122.820 0.008 0.000 1.972 129 A HA -0.198 4.122 4.320 -0.001 0.000 0.219 129 A C 2.382 179.954 177.584 -0.020 0.000 1.169 129 A CA 2.122 54.163 52.037 0.006 0.000 0.635 129 A CB -1.640 17.363 19.000 0.006 0.000 0.810 129 A HN 0.356 nan 8.150 nan 0.000 0.446 130 S N -0.341 115.336 115.700 -0.039 0.000 2.440 130 S HA -0.047 4.422 4.470 -0.001 0.000 0.238 130 S C 0.823 175.374 174.600 -0.082 0.000 1.010 130 S CA 0.458 58.627 58.200 -0.052 0.000 0.972 130 S CB -0.648 62.522 63.200 -0.051 0.000 0.774 130 S HN 0.303 nan 8.310 nan 0.000 0.501 131 I N 2.595 123.085 120.570 -0.132 0.000 2.556 131 I HA 0.351 4.521 4.170 -0.001 0.000 0.284 131 I C 1.790 177.853 176.117 -0.089 0.000 1.114 131 I CA 1.314 62.500 61.300 -0.189 0.000 1.418 131 I CB -0.433 37.281 38.000 -0.478 0.000 1.394 131 I HN 0.528 nan 8.210 nan 0.000 0.552 132 G N 5.587 114.347 108.800 -0.066 0.000 2.175 132 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.244 132 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.244 132 G C 0.305 175.191 174.900 -0.022 0.000 0.982 132 G CA -0.223 44.862 45.100 -0.024 0.000 0.641 132 G HN 0.576 nan 8.290 nan 0.000 0.527 133 K N -0.313 120.067 120.400 -0.033 0.000 2.340 133 K HA 0.755 5.075 4.320 -0.001 0.000 0.244 133 K C 0.064 176.649 176.600 -0.025 0.000 0.973 133 K CA -0.358 55.914 56.287 -0.024 0.000 0.828 133 K CB 2.065 34.553 32.500 -0.022 0.000 1.226 133 K HN 0.494 nan 8.250 nan 0.000 0.437 134 A N 1.744 124.555 122.820 -0.016 0.000 2.922 134 A HA 0.261 4.580 4.320 -0.001 0.000 0.298 134 A C 0.542 178.120 177.584 -0.010 0.000 1.588 134 A CA -0.348 51.681 52.037 -0.012 0.000 1.288 134 A CB -0.978 18.018 19.000 -0.006 0.000 1.130 134 A HN 0.541 nan 8.150 nan 0.000 0.557 135 V N -0.267 119.638 119.914 -0.014 0.000 3.382 135 V HA 0.210 4.329 4.120 -0.001 0.000 0.296 135 V C 0.717 176.807 176.094 -0.006 0.000 1.529 135 V CA 0.615 62.908 62.300 -0.012 0.000 1.048 135 V CB -0.786 31.026 31.823 -0.018 0.000 0.878 135 V HN 0.734 nan 8.190 nan 0.000 0.442 136 S N 0.443 116.142 115.700 -0.001 0.000 2.693 136 S HA 0.430 4.900 4.470 -0.001 0.000 0.276 136 S C 0.663 175.275 174.600 0.020 0.000 1.192 136 S CA -0.322 57.887 58.200 0.015 0.000 0.994 136 S CB 1.553 64.764 63.200 0.019 0.000 1.012 136 S HN 0.316 nan 8.310 nan 0.000 0.550 137 K N 0.114 120.527 120.400 0.022 0.000 2.504 137 K HA 0.160 4.480 4.320 -0.001 0.000 0.195 137 K C 1.219 177.822 176.600 0.006 0.000 1.036 137 K CA 0.723 57.005 56.287 -0.009 0.000 0.984 137 K CB -0.195 32.274 32.500 -0.052 0.000 0.788 137 K HN 0.944 nan 8.250 nan 0.000 0.488 138 G N -0.059 108.778 108.800 0.062 0.000 3.033 138 G HA2 -0.157 3.803 3.960 -0.001 0.000 0.208 138 G HA3 -0.157 3.803 3.960 -0.001 0.000 0.208 138 G C 0.250 175.285 174.900 0.226 0.000 1.006 138 G CA -0.659 44.561 45.100 0.201 0.000 0.808 138 G HN 0.222 nan 8.290 nan 0.000 0.499 139 C N 1.385 120.762 119.300 0.127 0.000 2.649 139 C HA 0.576 5.036 4.460 -0.001 0.000 0.377 139 C C 1.122 176.084 174.990 -0.047 0.000 1.321 139 C CA -0.077 58.993 59.018 0.088 0.000 2.368 139 C CB -0.046 27.812 27.740 0.197 0.000 2.597 139 C HN 0.390 nan 8.230 nan 0.000 0.678 140 I N 2.596 123.077 120.570 -0.148 0.000 2.325 140 I HA 0.297 4.467 4.170 -0.001 0.000 0.291 140 I C 0.660 176.561 176.117 -0.360 0.000 1.019 140 I CA 0.258 61.439 61.300 -0.199 0.000 1.302 140 I CB 0.252 38.146 38.000 -0.176 0.000 1.401 140 I HN 0.659 nan 8.210 nan 0.000 0.485 144 N N 1.503 120.285 118.700 0.137 0.000 2.104 144 N HA -0.157 4.582 4.740 -0.001 0.000 0.190 144 N C 1.697 177.251 175.510 0.073 0.000 1.024 144 N CA 1.847 54.954 53.050 0.096 0.000 0.853 144 N CB 0.001 38.543 38.487 0.091 0.000 1.008 144 N HN 0.650 nan 8.380 nan 0.000 0.424 145 K N 0.299 120.741 120.400 0.070 0.000 2.097 145 K HA -0.092 4.227 4.320 -0.001 0.000 0.206 145 K C 0.828 177.433 176.600 0.010 0.000 1.049 145 K CA 1.465 57.777 56.287 0.043 0.000 0.933 145 K CB -0.072 32.447 32.500 0.031 0.000 0.717 145 K HN -0.012 nan 8.250 nan 0.000 0.442 146 D N 1.087 121.473 120.400 -0.023 0.000 2.123 146 D HA -0.105 4.535 4.640 -0.001 0.000 0.200 146 D C 2.038 178.123 176.300 -0.359 0.000 0.976 146 D CA 0.820 54.684 54.000 -0.227 0.000 0.831 146 D CB -0.240 40.380 40.800 -0.300 0.000 0.974 146 D HN 0.100 nan 8.370 nan 0.000 0.469 147 V N 0.893 120.685 119.914 -0.203 0.000 2.427 147 V HA -0.155 3.965 4.120 -0.001 0.000 0.248 147 V C 2.244 178.267 176.094 -0.119 0.000 1.051 147 V CA 0.943 63.140 62.300 -0.172 0.000 1.048 147 V CB -0.282 31.513 31.823 -0.047 0.000 0.666 147 V HN 0.112 nan 8.190 nan 0.000 0.456 148 I N 0.186 120.753 120.570 -0.004 0.000 2.163 148 I HA -0.290 3.879 4.170 -0.001 0.000 0.243 148 I C 2.538 178.612 176.117 -0.071 0.000 1.085 148 I CA 2.392 63.717 61.300 0.042 0.000 1.347 148 I CB -0.366 37.696 38.000 0.104 0.000 1.044 148 I HN 0.477 nan 8.210 nan 0.000 0.408 149 E N 0.958 121.115 120.200 -0.072 0.000 2.047 149 E HA -0.266 4.084 4.350 -0.001 0.000 0.191 149 E C 2.259 178.796 176.600 -0.105 0.000 0.987 149 E CA 1.121 57.490 56.400 -0.051 0.000 0.799 149 E CB -0.038 29.678 29.700 0.028 0.000 0.752 149 E HN 0.277 nan 8.360 nan 0.000 0.449 150 L N 1.120 122.230 121.223 -0.190 0.000 1.990 150 L HA -0.186 4.154 4.340 -0.001 0.000 0.213 150 L C 2.334 179.058 176.870 -0.242 0.000 1.072 150 L CA 2.447 57.164 54.840 -0.205 0.000 0.755 150 L CB -0.838 41.047 42.059 -0.291 0.000 0.889 150 L HN 0.216 nan 8.230 nan 0.000 0.432 151 A N -1.125 121.497 122.820 -0.330 0.000 1.933 151 A HA -0.219 4.100 4.320 -0.001 0.000 0.218 151 A C 2.467 179.858 177.584 -0.322 0.000 1.175 151 A CA 1.994 53.758 52.037 -0.456 0.000 0.628 151 A CB -1.158 17.236 19.000 -1.010 0.000 0.814 151 A HN 0.681 nan 8.150 nan 0.000 0.444 152 S N -0.489 115.072 115.700 -0.232 0.000 2.442 152 S HA -0.071 4.398 4.470 -0.001 0.000 0.236 152 S C 1.685 176.213 174.600 -0.119 0.000 1.007 152 S CA 1.508 59.631 58.200 -0.128 0.000 0.965 152 S CB -0.535 62.627 63.200 -0.064 0.000 0.773 152 S HN 0.507 nan 8.310 nan 0.000 0.504 153 I N 1.267 121.730 120.570 -0.178 0.000 2.947 153 I HA 0.172 4.341 4.170 -0.001 0.000 0.263 153 I C 0.634 176.525 176.117 -0.378 0.000 1.130 153 I CA 0.170 61.316 61.300 -0.256 0.000 1.448 153 I CB 0.279 38.091 38.000 -0.314 0.000 1.222 153 I HN 0.262 nan 8.210 nan 0.000 0.453 154 V N 0.395 120.093 119.914 -0.361 0.000 2.509 154 V HA 0.493 4.613 4.120 -0.001 0.000 0.284 154 V C -2.457 173.575 176.094 -0.103 0.000 1.047 154 V CA -1.731 60.388 62.300 -0.302 0.000 0.952 154 V CB 0.549 32.233 31.823 -0.232 0.000 0.988 154 V HN -0.016 nan 8.190 nan 0.000 0.469 155 P HA 0.342 nan 4.420 nan 0.000 0.280 155 P C -0.712 176.624 177.300 0.059 0.000 1.272 155 P CA -0.707 62.419 63.100 0.042 0.000 0.819 155 P CB 0.692 32.445 31.700 0.088 0.000 1.122 156 N N -0.198 118.539 118.700 0.061 0.000 2.412 156 N HA 0.236 4.976 4.740 -0.001 0.000 0.254 156 N C 1.536 177.108 175.510 0.104 0.000 1.232 156 N CA 1.562 54.663 53.050 0.084 0.000 0.880 156 N CB -0.378 38.158 38.487 0.080 0.000 1.076 156 N HN 0.826 nan 8.380 nan 0.000 0.458 157 G N 0.533 109.420 108.800 0.145 0.000 2.195 157 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.224 157 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.224 157 G C 0.132 175.181 174.900 0.249 0.000 0.990 157 G CA 0.086 45.283 45.100 0.161 0.000 0.639 157 G HN 0.616 nan 8.290 nan 0.000 0.514 158 T N 1.926 116.615 114.554 0.226 0.000 2.888 158 T HA 0.354 4.704 4.350 -0.001 0.000 0.301 158 T C 0.780 175.661 174.700 0.301 0.000 1.001 158 T CA 0.100 62.345 62.100 0.242 0.000 1.147 158 T CB 1.029 70.005 68.868 0.180 0.000 0.931 158 T HN 0.539 nan 8.240 nan 0.000 0.541 159 R N 2.588 123.273 120.500 0.308 0.000 2.522 159 R HA 0.222 4.562 4.340 -0.001 0.000 0.284 159 R C -1.130 175.297 176.300 0.211 0.000 1.032 159 R CA 0.003 56.220 56.100 0.195 0.000 1.049 159 R CB 0.186 30.563 30.300 0.128 0.000 0.956 159 R HN 0.400 nan 8.270 nan 0.000 0.422 160 V N 4.618 124.585 119.914 0.089 0.000 2.380 160 V HA 0.193 4.313 4.120 -0.001 0.000 0.286 160 V C -0.449 175.719 176.094 0.125 0.000 1.015 160 V CA -0.649 61.718 62.300 0.111 0.000 0.834 160 V CB 1.847 33.718 31.823 0.080 0.000 1.009 160 V HN 0.836 nan 8.190 nan 0.000 0.428 161 T N 6.666 121.308 114.554 0.146 0.000 2.767 161 T HA 0.628 4.978 4.350 -0.001 0.000 0.288 161 T C -0.112 174.642 174.700 0.090 0.000 0.963 161 T CA -0.045 62.134 62.100 0.132 0.000 1.019 161 T CB 0.756 69.748 68.868 0.207 0.000 0.923 161 T HN 0.380 nan 8.240 nan 0.000 0.468 162 I N 4.361 125.010 120.570 0.131 0.000 2.362 162 I HA 0.376 4.546 4.170 -0.001 0.000 0.289 162 I C 0.043 176.201 176.117 0.069 0.000 0.994 162 I CA -0.858 60.499 61.300 0.095 0.000 1.158 162 I CB 1.100 39.174 38.000 0.124 0.000 1.315 162 I HN 0.499 nan 8.210 nan 0.000 0.451 163 N N 5.989 124.710 118.700 0.034 0.000 2.362 163 N HA 0.499 5.239 4.740 -0.001 0.000 0.299 163 N C -0.294 175.225 175.510 0.014 0.000 1.170 163 N CA -0.880 52.184 53.050 0.023 0.000 0.825 163 N CB 1.981 40.476 38.487 0.014 0.000 1.299 163 N HN 0.447 nan 8.380 nan 0.000 0.502 164 R N 0.000 120.507 120.500 0.012 0.000 2.786 164 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 164 R CA 0.000 56.104 56.100 0.007 0.000 0.921 164 R CB 0.000 30.304 30.300 0.007 0.000 0.687 164 R HN 0.000 nan 8.270 nan 0.000 0.535