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 1e86_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRKK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.777 175.800 -0.039 0.000 0.967 2 F CA 0.000 57.964 58.000 -0.060 0.000 1.383 2 F CB 0.000 38.955 39.000 -0.075 0.000 1.145 3 A N 1.340 124.245 122.820 0.141 0.000 1.902 3 A HA 0.115 4.435 4.320 0.001 0.000 0.217 3 A C 0.978 178.600 177.584 0.063 0.000 1.181 3 A CA 1.484 53.563 52.037 0.070 0.000 0.623 3 A CB 0.075 19.103 19.000 0.047 0.000 0.818 3 A HN 0.344 nan 8.150 nan 0.000 0.443 4 K N -2.039 118.402 120.400 0.068 0.000 2.395 4 K HA 0.461 4.781 4.320 0.001 0.000 0.247 4 K C -2.391 174.215 176.600 0.010 0.000 0.973 4 K CA -1.203 55.100 56.287 0.027 0.000 0.828 4 K CB 1.560 34.064 32.500 0.007 0.000 1.272 4 K HN 0.076 nan 8.250 nan 0.000 0.439 5 P HA -0.228 nan 4.420 nan 0.000 0.218 5 P C 0.652 177.891 177.300 -0.103 0.000 1.154 5 P CA 1.544 64.602 63.100 -0.069 0.000 0.872 5 P CB 0.251 31.902 31.700 -0.082 0.000 0.790 6 E N -0.456 119.698 120.200 -0.076 0.000 2.118 6 E HA -0.169 4.181 4.350 0.001 0.000 0.195 6 E C 1.791 178.325 176.600 -0.111 0.000 0.992 6 E CA 1.255 57.606 56.400 -0.082 0.000 0.804 6 E CB -0.824 28.848 29.700 -0.047 0.000 0.741 6 E HN 0.359 nan 8.360 nan 0.000 0.458 7 D N 0.083 120.431 120.400 -0.087 0.000 2.178 7 D HA -0.133 4.507 4.640 0.001 0.000 0.201 7 D C 1.801 177.848 176.300 -0.422 0.000 0.980 7 D CA 1.320 55.267 54.000 -0.088 0.000 0.842 7 D CB -0.128 40.733 40.800 0.102 0.000 0.948 7 D HN 0.226 nan 8.370 nan 0.000 0.472 8 A N 0.850 123.268 122.820 -0.670 0.000 1.929 8 A HA -0.078 4.243 4.320 0.001 0.000 0.216 8 A C 2.564 179.768 177.584 -0.633 0.000 1.176 8 A CA 0.744 52.036 52.037 -1.242 0.000 0.628 8 A CB -0.636 17.894 19.000 -0.784 0.000 0.816 8 A HN 0.107 nan 8.150 nan 0.000 0.444 9 V N 0.363 120.059 119.914 -0.363 0.000 2.287 9 V HA -0.291 3.830 4.120 0.001 0.000 0.248 9 V C 2.564 178.541 176.094 -0.195 0.000 1.053 9 V CA 2.465 64.617 62.300 -0.246 0.000 1.027 9 V CB -0.618 31.116 31.823 -0.148 0.000 0.646 9 V HN 0.674 nan 8.190 nan 0.000 0.447 10 K N -1.027 119.276 120.400 -0.160 0.000 2.057 10 K HA -0.248 4.072 4.320 0.001 0.000 0.207 10 K C 2.263 178.811 176.600 -0.086 0.000 1.049 10 K CA 2.003 58.232 56.287 -0.097 0.000 0.931 10 K CB -0.375 32.092 32.500 -0.055 0.000 0.714 10 K HN 0.518 nan 8.250 nan 0.000 0.440 11 Y N 2.322 122.473 120.300 -0.250 0.000 2.097 11 Y HA -0.300 4.251 4.550 0.001 0.000 0.282 11 Y C 2.306 178.089 175.900 -0.195 0.000 1.152 11 Y CA 2.461 60.450 58.100 -0.186 0.000 1.136 11 Y CB -0.207 38.118 38.460 -0.225 0.000 0.975 11 Y HN 0.103 nan 8.280 nan 0.000 0.498 12 R N -0.001 120.460 120.500 -0.066 0.000 2.115 12 R HA -0.149 4.192 4.340 0.001 0.000 0.230 12 R C 1.913 178.113 176.300 -0.168 0.000 1.111 12 R CA 1.779 57.785 56.100 -0.157 0.000 0.976 12 R CB -0.778 29.297 30.300 -0.374 0.000 0.870 12 R HN 0.454 nan 8.270 nan 0.000 0.445 13 Q N 0.803 120.518 119.800 -0.142 0.000 2.172 13 Q HA -0.010 4.331 4.340 0.001 0.000 0.200 13 Q C 2.095 178.035 176.000 -0.101 0.000 0.964 13 Q CA 1.450 57.198 55.803 -0.092 0.000 0.855 13 Q CB 0.152 28.847 28.738 -0.072 0.000 0.918 13 Q HN 0.348 nan 8.270 nan 0.000 0.444 14 S N 0.724 116.337 115.700 -0.146 0.000 2.343 14 S HA -0.188 4.282 4.470 0.001 0.000 0.219 14 S C 2.054 176.542 174.600 -0.187 0.000 1.033 14 S CA 1.191 59.293 58.200 -0.162 0.000 1.014 14 S CB -0.297 62.779 63.200 -0.206 0.000 0.915 14 S HN 0.526 nan 8.310 nan 0.000 0.435 15 A N 1.684 124.321 122.820 -0.305 0.000 1.908 15 A HA -0.106 4.215 4.320 0.001 0.000 0.218 15 A C 2.148 179.657 177.584 -0.125 0.000 1.181 15 A CA 1.865 53.745 52.037 -0.261 0.000 0.627 15 A CB -0.852 17.949 19.000 -0.332 0.000 0.818 15 A HN 0.550 nan 8.150 nan 0.000 0.445 16 L N -2.042 119.121 121.223 -0.100 0.000 2.141 16 L HA -0.003 4.337 4.340 0.001 0.000 0.209 16 L C 2.051 178.928 176.870 0.010 0.000 1.094 16 L CA 2.503 57.328 54.840 -0.025 0.000 0.763 16 L CB -1.938 40.125 42.059 0.005 0.000 0.908 16 L HN 0.132 nan 8.230 nan 0.000 0.437 17 T N 1.083 115.631 114.554 -0.011 0.000 2.635 17 T HA -0.131 4.219 4.350 0.001 0.000 0.267 17 T C 2.002 176.732 174.700 0.050 0.000 1.040 17 T CA 2.231 64.340 62.100 0.014 0.000 1.156 17 T CB -0.495 68.368 68.868 -0.008 0.000 0.863 17 T HN 0.333 nan 8.240 nan 0.000 0.430 18 L N 0.312 121.566 121.223 0.052 0.000 2.046 18 L HA -0.094 4.247 4.340 0.001 0.000 0.208 18 L C 2.697 179.702 176.870 0.224 0.000 1.077 18 L CA 1.465 56.387 54.840 0.138 0.000 0.747 18 L CB -0.601 41.521 42.059 0.104 0.000 0.896 18 L HN 0.336 nan 8.230 nan 0.000 0.432 19 M N -0.081 119.609 119.600 0.150 0.000 2.132 19 M HA -0.179 4.301 4.480 0.001 0.000 0.263 19 M C 2.387 178.832 176.300 0.242 0.000 1.065 19 M CA 1.971 57.392 55.300 0.202 0.000 1.122 19 M CB -0.104 32.584 32.600 0.146 0.000 1.365 19 M HN 0.235 nan 8.290 nan 0.000 0.411 20 A N -0.559 122.370 122.820 0.181 0.000 1.940 20 A HA -0.188 4.132 4.320 0.001 0.000 0.219 20 A C 2.210 179.920 177.584 0.209 0.000 1.176 20 A CA 2.211 54.371 52.037 0.206 0.000 0.631 20 A CB -1.115 17.969 19.000 0.139 0.000 0.814 20 A HN 0.647 nan 8.150 nan 0.000 0.446 21 S N -1.235 114.546 115.700 0.136 0.000 2.368 21 S HA -0.191 4.279 4.470 0.001 0.000 0.224 21 S C 1.979 176.581 174.600 0.004 0.000 1.029 21 S CA 1.298 59.519 58.200 0.035 0.000 0.988 21 S CB -0.632 62.541 63.200 -0.046 0.000 0.838 21 S HN 0.720 nan 8.310 nan 0.000 0.462 22 H N -0.991 118.171 119.070 0.154 0.000 2.462 22 H HA -0.002 4.555 4.556 0.001 0.000 0.292 22 H C 1.836 177.304 175.328 0.234 0.000 1.049 22 H CA 1.370 57.514 56.048 0.161 0.000 1.334 22 H CB -0.276 29.569 29.762 0.139 0.000 1.404 22 H HN 0.571 nan 8.280 nan 0.000 0.544 23 F N 0.970 121.049 119.950 0.215 0.000 2.147 23 F HA 0.079 4.607 4.527 0.001 0.000 0.291 23 F C 2.548 178.513 175.800 0.274 0.000 1.093 23 F CA 1.289 59.414 58.000 0.208 0.000 1.263 23 F CB -0.494 38.569 39.000 0.105 0.000 1.036 23 F HN -0.004 nan 8.300 nan 0.000 0.481 24 G N 0.780 109.689 108.800 0.181 0.000 2.471 24 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 24 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 24 G C 1.629 176.549 174.900 0.033 0.000 1.125 24 G CA 0.614 45.769 45.100 0.091 0.000 0.775 24 G HN 0.501 nan 8.290 nan 0.000 0.548 25 R N -0.399 120.115 120.500 0.022 0.000 2.235 25 R HA 0.209 4.549 4.340 0.001 0.000 0.213 25 R C 2.033 178.313 176.300 -0.033 0.000 1.059 25 R CA 0.842 56.933 56.100 -0.015 0.000 0.997 25 R CB -0.371 29.902 30.300 -0.045 0.000 0.884 25 R HN 0.308 nan 8.270 nan 0.000 0.462 26 M N 1.120 120.696 119.600 -0.039 0.000 2.558 26 M HA 0.019 4.499 4.480 0.001 0.000 0.255 26 M C 1.229 177.325 176.300 -0.341 0.000 1.113 26 M CA 0.975 56.194 55.300 -0.134 0.000 1.097 26 M CB 0.100 32.657 32.600 -0.071 0.000 1.426 26 M HN 0.183 nan 8.290 nan 0.000 0.488 27 T N 1.391 115.783 114.554 -0.270 0.000 2.624 27 T HA -0.131 4.219 4.350 0.001 0.000 0.268 27 T C -0.795 173.756 174.700 -0.248 0.000 1.041 27 T CA 1.503 63.419 62.100 -0.306 0.000 1.159 27 T CB -1.492 67.343 68.868 -0.055 0.000 0.863 27 T HN 0.265 nan 8.240 nan 0.000 0.434 28 P HA -0.003 nan 4.420 nan 0.000 0.218 28 P C 1.600 178.824 177.300 -0.126 0.000 1.148 28 P CA 0.551 63.586 63.100 -0.109 0.000 0.822 28 P CB -0.204 31.457 31.700 -0.064 0.000 0.784 29 V N -0.681 119.144 119.914 -0.149 0.000 2.379 29 V HA -0.158 3.963 4.120 0.001 0.000 0.245 29 V C 2.461 178.428 176.094 -0.212 0.000 1.044 29 V CA 1.507 63.733 62.300 -0.124 0.000 1.036 29 V CB -1.134 30.650 31.823 -0.064 0.000 0.664 29 V HN -0.039 nan 8.190 nan 0.000 0.453 30 V N -0.185 119.507 119.914 -0.370 0.000 2.407 30 V HA -0.244 3.877 4.120 0.001 0.000 0.248 30 V C 2.344 178.277 176.094 -0.269 0.000 1.055 30 V CA 1.927 63.971 62.300 -0.428 0.000 1.049 30 V CB -0.578 30.745 31.823 -0.835 0.000 0.662 30 V HN 0.538 nan 8.190 nan 0.000 0.455 31 K N -0.623 119.643 120.400 -0.222 0.000 2.366 31 K HA 0.153 4.473 4.320 0.001 0.000 0.198 31 K C 1.519 178.063 176.600 -0.094 0.000 1.044 31 K CA 0.742 56.950 56.287 -0.130 0.000 0.973 31 K CB 0.146 32.585 32.500 -0.101 0.000 0.767 31 K HN 0.566 nan 8.250 nan 0.000 0.475 32 G N 1.152 109.896 108.800 -0.094 0.000 2.175 32 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 32 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 32 G C 0.689 175.566 174.900 -0.039 0.000 0.982 32 G CA 0.325 45.391 45.100 -0.057 0.000 0.641 32 G HN 0.361 nan 8.290 nan 0.000 0.527 33 Q N -0.167 119.605 119.800 -0.046 0.000 2.245 33 Q HA 0.484 4.824 4.340 0.001 0.000 0.201 33 Q C 1.411 177.395 176.000 -0.026 0.000 0.955 33 Q CA 1.161 56.944 55.803 -0.033 0.000 0.870 33 Q CB 0.245 28.962 28.738 -0.036 0.000 0.945 33 Q HN 0.919 nan 8.270 nan 0.000 0.461 34 A N 1.213 124.016 122.820 -0.029 0.000 2.384 34 A HA 0.614 4.934 4.320 0.001 0.000 0.312 34 A C -2.566 175.020 177.584 0.004 0.000 1.113 34 A CA -1.746 50.282 52.037 -0.015 0.000 0.779 34 A CB 0.769 19.756 19.000 -0.020 0.000 1.307 34 A HN -0.136 nan 8.150 nan 0.000 0.436 35 P HA 0.199 nan 4.420 nan 0.000 0.272 35 P C -1.337 176.016 177.300 0.088 0.000 1.223 35 P CA 0.213 63.335 63.100 0.036 0.000 0.784 35 P CB 0.220 31.927 31.700 0.012 0.000 0.923 36 Y N 1.742 122.020 120.300 -0.036 0.000 2.385 36 Y HA 0.357 4.907 4.550 0.000 0.000 0.341 36 Y C -0.618 175.268 175.900 -0.023 0.000 0.965 36 Y CA -1.115 56.964 58.100 -0.035 0.000 1.180 36 Y CB 0.416 38.852 38.460 -0.039 0.000 1.139 36 Y HN 0.289 nan 8.280 nan 0.000 0.502 37 D N 4.695 124.878 120.400 -0.361 0.000 2.414 37 D HA 0.500 5.140 4.640 0.001 0.000 0.232 37 D C 0.672 176.597 176.300 -0.625 0.000 1.070 37 D CA 0.129 53.871 54.000 -0.429 0.000 0.839 37 D CB 1.466 42.157 40.800 -0.181 0.000 1.079 37 D HN 0.707 nan 8.370 nan 0.000 0.521 38 A N 3.824 126.145 122.820 -0.831 0.000 1.883 38 A HA -0.124 4.196 4.320 0.001 0.000 0.217 38 A C 2.204 179.680 177.584 -0.179 0.000 1.186 38 A CA 1.935 53.648 52.037 -0.538 0.000 0.624 38 A CB -0.937 17.885 19.000 -0.298 0.000 0.822 38 A HN 0.684 nan 8.150 nan 0.000 0.444 39 A N -0.833 121.902 122.820 -0.142 0.000 1.908 39 A HA -0.263 4.057 4.320 0.001 0.000 0.218 39 A C 2.248 179.812 177.584 -0.033 0.000 1.181 39 A CA 1.983 53.983 52.037 -0.062 0.000 0.627 39 A CB -0.668 18.298 19.000 -0.056 0.000 0.818 39 A HN 0.709 nan 8.150 nan 0.000 0.445 40 Q N -0.675 119.095 119.800 -0.049 0.000 2.084 40 Q HA -0.162 4.179 4.340 0.001 0.000 0.202 40 Q C 1.892 177.910 176.000 0.031 0.000 0.978 40 Q CA 1.707 57.504 55.803 -0.009 0.000 0.844 40 Q CB -0.171 28.556 28.738 -0.018 0.000 0.898 40 Q HN 0.570 nan 8.270 nan 0.000 0.426 41 I N 1.167 121.763 120.570 0.044 0.000 2.353 41 I HA -0.211 3.960 4.170 0.001 0.000 0.248 41 I C 2.434 178.617 176.117 0.109 0.000 1.119 41 I CA 1.285 62.657 61.300 0.120 0.000 1.417 41 I CB -1.018 37.132 38.000 0.250 0.000 1.078 41 I HN 0.325 nan 8.210 nan 0.000 0.421 42 K N 1.590 122.038 120.400 0.081 0.000 2.032 42 K HA -0.206 4.114 4.320 0.001 0.000 0.209 42 K C 2.208 178.843 176.600 0.058 0.000 1.048 42 K CA 1.893 58.221 56.287 0.069 0.000 0.927 42 K CB -0.031 32.496 32.500 0.045 0.000 0.712 42 K HN 0.210 nan 8.250 nan 0.000 0.441 43 A N 1.353 124.201 122.820 0.047 0.000 1.858 43 A HA -0.249 4.071 4.320 0.001 0.000 0.216 43 A C 1.968 179.589 177.584 0.061 0.000 1.190 43 A CA 2.106 54.169 52.037 0.044 0.000 0.617 43 A CB -1.062 17.959 19.000 0.036 0.000 0.827 43 A HN 0.601 nan 8.150 nan 0.000 0.443 44 N N -0.225 118.530 118.700 0.092 0.000 2.120 44 N HA -0.129 4.611 4.740 0.001 0.000 0.188 44 N C 1.399 176.987 175.510 0.130 0.000 1.024 44 N CA 1.765 54.899 53.050 0.141 0.000 0.852 44 N CB -0.310 38.283 38.487 0.178 0.000 1.003 44 N HN 0.148 nan 8.380 nan 0.000 0.424 45 V N 0.970 120.956 119.914 0.121 0.000 2.407 45 V HA -0.137 3.983 4.120 0.001 0.000 0.248 45 V C 2.296 178.432 176.094 0.070 0.000 1.055 45 V CA 1.445 63.815 62.300 0.116 0.000 1.049 45 V CB -0.524 31.371 31.823 0.121 0.000 0.662 45 V HN 0.370 nan 8.190 nan 0.000 0.455 46 E N 0.088 120.317 120.200 0.048 0.000 2.085 46 E HA -0.178 4.172 4.350 0.001 0.000 0.194 46 E C 2.330 178.930 176.600 -0.001 0.000 0.994 46 E CA 1.436 57.849 56.400 0.023 0.000 0.801 46 E CB -0.354 29.357 29.700 0.019 0.000 0.743 46 E HN 0.486 nan 8.360 nan 0.000 0.453 47 V N 1.673 121.571 119.914 -0.026 0.000 2.255 47 V HA -0.271 3.849 4.120 0.001 0.000 0.247 47 V C 2.562 178.589 176.094 -0.112 0.000 1.051 47 V CA 1.750 63.978 62.300 -0.119 0.000 1.018 47 V CB -0.606 31.062 31.823 -0.257 0.000 0.641 47 V HN 0.197 nan 8.190 nan 0.000 0.445 48 L N 0.919 122.127 121.223 -0.025 0.000 2.042 48 L HA -0.177 4.164 4.340 0.001 0.000 0.210 48 L C 2.630 179.536 176.870 0.060 0.000 1.076 48 L CA 2.624 57.505 54.840 0.068 0.000 0.749 48 L CB -0.855 41.318 42.059 0.190 0.000 0.893 48 L HN 0.288 nan 8.230 nan 0.000 0.432 49 K N -1.335 119.087 120.400 0.038 0.000 2.032 49 K HA -0.172 4.148 4.320 0.001 0.000 0.209 49 K C 2.141 178.760 176.600 0.031 0.000 1.048 49 K CA 1.996 58.296 56.287 0.021 0.000 0.927 49 K CB -1.101 31.405 32.500 0.010 0.000 0.712 49 K HN 0.679 nan 8.250 nan 0.000 0.441 50 T N 1.402 115.967 114.554 0.018 0.000 2.737 50 T HA 0.040 4.390 4.350 0.001 0.000 0.265 50 T C 1.789 176.509 174.700 0.034 0.000 1.038 50 T CA 1.754 63.868 62.100 0.023 0.000 1.144 50 T CB -0.287 68.584 68.868 0.005 0.000 0.866 50 T HN 0.316 nan 8.240 nan 0.000 0.434 51 L N 1.593 122.825 121.223 0.015 0.000 2.083 51 L HA -0.111 4.230 4.340 0.001 0.000 0.209 51 L C 2.810 179.729 176.870 0.081 0.000 1.083 51 L CA 1.466 56.321 54.840 0.026 0.000 0.752 51 L CB -0.785 41.282 42.059 0.012 0.000 0.899 51 L HN 0.363 nan 8.230 nan 0.000 0.433 52 S N -0.099 115.691 115.700 0.150 0.000 2.474 52 S HA -0.060 4.411 4.470 0.001 0.000 0.235 52 S C 1.944 176.778 174.600 0.390 0.000 0.997 52 S CA 0.680 59.070 58.200 0.317 0.000 0.949 52 S CB -0.240 63.113 63.200 0.254 0.000 0.766 52 S HN 0.349 nan 8.310 nan 0.000 0.517 53 A N 1.131 124.087 122.820 0.226 0.000 2.169 53 A HA 0.442 4.762 4.320 0.001 0.000 0.212 53 A C 2.040 179.696 177.584 0.120 0.000 1.153 53 A CA 0.210 52.410 52.037 0.272 0.000 0.756 53 A CB -0.490 18.618 19.000 0.179 0.000 0.813 53 A HN 0.543 nan 8.150 nan 0.000 0.471 54 L N -0.609 120.616 121.223 0.005 0.000 2.179 54 L HA -0.026 4.314 4.340 0.001 0.000 0.208 54 L C -0.670 176.156 176.870 -0.074 0.000 1.096 54 L CA 0.702 55.555 54.840 0.022 0.000 0.779 54 L CB -1.258 40.844 42.059 0.072 0.000 0.922 54 L HN 0.201 nan 8.230 nan 0.000 0.443 55 P HA -0.142 nan 4.420 nan 0.000 0.219 55 P C 1.036 178.154 177.300 -0.303 0.000 1.150 55 P CA 1.265 64.040 63.100 -0.542 0.000 0.814 55 P CB -0.078 30.991 31.700 -1.051 0.000 0.787 56 W N 0.353 121.883 121.300 0.383 0.000 2.392 56 W HA -0.003 4.657 4.660 0.001 0.000 0.279 56 W C 2.273 179.018 176.519 0.377 0.000 1.225 56 W CA 0.545 58.122 57.345 0.387 0.000 1.233 56 W CB -1.327 28.237 29.460 0.173 0.000 1.122 56 W HN -0.110 nan 8.180 nan 0.000 0.561 57 A N 0.515 123.536 122.820 0.335 0.000 2.167 57 A HA 0.339 4.660 4.320 0.001 0.000 0.214 57 A C 1.853 179.585 177.584 0.245 0.000 1.151 57 A CA 1.130 53.317 52.037 0.250 0.000 0.735 57 A CB -0.627 18.461 19.000 0.146 0.000 0.802 57 A HN 0.159 nan 8.150 nan 0.000 0.467 58 A N -1.685 121.261 122.820 0.211 0.000 2.460 58 A HA 0.543 4.863 4.320 0.001 0.000 0.258 58 A C 0.184 177.699 177.584 -0.114 0.000 1.300 58 A CA -0.204 51.855 52.037 0.037 0.000 0.913 58 A CB -0.437 18.475 19.000 -0.147 0.000 1.031 58 A HN 0.328 nan 8.150 nan 0.000 0.512 59 F N 0.281 120.337 119.950 0.177 0.000 2.942 59 F HA 0.379 4.906 4.527 0.000 0.000 0.324 59 F C 1.368 177.356 175.800 0.313 0.000 1.265 59 F CA -0.592 57.525 58.000 0.195 0.000 1.255 59 F CB 0.510 39.457 39.000 -0.089 0.000 1.048 59 F HN 0.236 nan 8.300 nan 0.000 0.512 60 G N 0.864 109.915 108.800 0.419 0.000 2.616 60 G HA2 0.367 4.327 3.960 0.001 0.000 0.268 60 G HA3 0.367 4.327 3.960 0.001 0.000 0.268 60 G C -2.628 172.528 174.900 0.425 0.000 1.213 60 G CA -1.386 43.933 45.100 0.365 0.000 0.926 60 G HN -0.070 nan 8.290 nan 0.000 0.523 61 P HA 0.214 nan 4.420 nan 0.000 0.267 61 P C 0.788 178.100 177.300 0.019 0.000 1.205 61 P CA 1.220 64.428 63.100 0.180 0.000 0.765 61 P CB 1.027 32.815 31.700 0.148 0.000 0.828 62 G N 2.256 110.943 108.800 -0.187 0.000 2.157 62 G HA2 -0.229 3.732 3.960 0.001 0.000 0.239 62 G HA3 -0.229 3.732 3.960 0.001 0.000 0.239 62 G C 0.439 175.218 174.900 -0.202 0.000 0.982 62 G CA 0.369 45.349 45.100 -0.201 0.000 0.650 62 G HN 0.729 nan 8.290 nan 0.000 0.527 63 T N -0.970 113.475 114.554 -0.182 0.000 3.260 63 T HA 0.551 4.902 4.350 0.001 0.000 0.254 63 T C 0.330 174.916 174.700 -0.190 0.000 0.951 63 T CA 0.131 62.172 62.100 -0.097 0.000 0.918 63 T CB 0.568 69.472 68.868 0.061 0.000 1.098 63 T HN 0.328 nan 8.240 nan 0.000 0.563 64 E N 1.244 121.119 120.200 -0.541 0.000 2.413 64 E HA 0.553 4.903 4.350 0.001 0.000 0.263 64 E C 0.867 177.366 176.600 -0.168 0.000 1.015 64 E CA 0.957 57.038 56.400 -0.531 0.000 0.916 64 E CB 0.303 29.670 29.700 -0.555 0.000 0.947 64 E HN 0.755 nan 8.360 nan 0.000 0.440 65 G N 0.083 108.866 108.800 -0.029 0.000 2.368 65 G HA2 0.471 4.432 3.960 0.001 0.000 0.302 65 G HA3 0.471 4.432 3.960 0.001 0.000 0.302 65 G C 0.135 175.062 174.900 0.045 0.000 1.329 65 G CA -0.086 45.007 45.100 -0.012 0.000 0.935 65 G HN 1.025 nan 8.290 nan 0.000 0.590 66 G N -0.316 108.495 108.800 0.018 0.000 2.552 66 G HA2 -0.054 3.906 3.960 0.001 0.000 0.265 66 G HA3 -0.054 3.906 3.960 0.001 0.000 0.265 66 G C 0.084 175.023 174.900 0.064 0.000 1.234 66 G CA 0.824 45.942 45.100 0.030 0.000 0.944 66 G HN 1.323 nan 8.290 nan 0.000 0.568 67 D N 1.723 122.172 120.400 0.082 0.000 2.587 67 D HA 0.518 5.159 4.640 0.001 0.000 0.233 67 D C 0.878 177.274 176.300 0.160 0.000 1.213 67 D CA 0.762 54.819 54.000 0.094 0.000 0.827 67 D CB 0.093 40.926 40.800 0.055 0.000 1.006 67 D HN 0.854 nan 8.370 nan 0.000 0.490 68 A N 0.927 123.885 122.820 0.229 0.000 2.276 68 A HA 0.386 4.707 4.320 0.001 0.000 0.300 68 A C 0.589 178.356 177.584 0.305 0.000 1.235 68 A CA -0.513 51.717 52.037 0.321 0.000 0.867 68 A CB 0.559 19.874 19.000 0.524 0.000 1.137 68 A HN 0.057 nan 8.150 nan 0.000 0.527 69 R N 3.434 124.079 120.500 0.241 0.000 2.543 69 R HA 0.174 4.514 4.340 0.001 0.000 0.277 69 R C -1.591 174.901 176.300 0.320 0.000 1.074 69 R CA -1.422 54.818 56.100 0.233 0.000 1.076 69 R CB 0.484 30.903 30.300 0.199 0.000 0.993 69 R HN 0.485 nan 8.270 nan 0.000 0.459 70 P HA -0.168 nan 4.420 nan 0.000 0.218 70 P C 0.232 177.746 177.300 0.358 0.000 1.146 70 P CA 1.279 64.602 63.100 0.372 0.000 0.813 70 P CB 0.256 32.065 31.700 0.181 0.000 0.778 71 E N -0.775 119.569 120.200 0.241 0.000 2.401 71 E HA -0.107 4.243 4.350 0.001 0.000 0.199 71 E C 1.896 178.539 176.600 0.072 0.000 1.023 71 E CA 0.472 56.999 56.400 0.212 0.000 0.859 71 E CB -0.865 28.999 29.700 0.274 0.000 0.780 71 E HN 0.309 nan 8.360 nan 0.000 0.523 72 I N -0.377 120.055 120.570 -0.230 0.000 2.264 72 I HA -0.253 3.917 4.170 0.001 0.000 0.248 72 I C 1.698 177.330 176.117 -0.809 0.000 1.111 72 I CA 1.049 61.699 61.300 -1.085 0.000 1.382 72 I CB -0.203 36.697 38.000 -1.834 0.000 1.060 72 I HN 0.316 nan 8.210 nan 0.000 0.418 73 W N 0.282 121.456 121.300 -0.210 0.000 2.640 73 W HA 0.009 4.670 4.660 0.000 0.000 0.268 73 W C 2.804 179.294 176.519 -0.047 0.000 1.263 73 W CA 1.001 58.282 57.345 -0.108 0.000 1.344 73 W CB -0.616 28.809 29.460 -0.059 0.000 1.093 73 W HN 0.236 nan 8.180 nan 0.000 0.603 74 S N -0.712 115.105 115.700 0.194 0.000 2.470 74 S HA -0.048 4.423 4.470 0.001 0.000 0.225 74 S C 0.326 174.980 174.600 0.091 0.000 1.006 74 S CA 0.627 58.906 58.200 0.132 0.000 0.934 74 S CB -0.266 63.005 63.200 0.119 0.000 0.778 74 S HN -0.071 nan 8.310 nan 0.000 0.517 75 D N 1.621 122.066 120.400 0.074 0.000 2.683 75 D HA 0.599 5.239 4.640 0.001 0.000 0.309 75 D C 0.833 177.137 176.300 0.006 0.000 1.238 75 D CA -0.067 53.973 54.000 0.067 0.000 0.936 75 D CB 0.906 41.790 40.800 0.140 0.000 1.001 75 D HN 0.347 nan 8.370 nan 0.000 0.505 76 A N 0.611 123.428 122.820 -0.005 0.000 1.968 76 A HA 0.048 4.369 4.320 0.001 0.000 0.217 76 A C 2.156 179.737 177.584 -0.005 0.000 1.169 76 A CA 1.434 53.449 52.037 -0.038 0.000 0.638 76 A CB 0.011 19.007 19.000 -0.007 0.000 0.812 76 A HN 0.408 nan 8.150 nan 0.000 0.446 77 A N -0.257 122.568 122.820 0.008 0.000 1.873 77 A HA -0.060 4.261 4.320 0.001 0.000 0.215 77 A C 2.422 180.000 177.584 -0.010 0.000 1.186 77 A CA 2.007 54.043 52.037 -0.001 0.000 0.616 77 A CB -0.860 18.144 19.000 0.006 0.000 0.823 77 A HN 0.445 nan 8.150 nan 0.000 0.442 78 S N -1.091 114.624 115.700 0.026 0.000 2.382 78 S HA -0.120 4.350 4.470 0.001 0.000 0.228 78 S C 1.641 176.255 174.600 0.024 0.000 1.027 78 S CA 1.413 59.646 58.200 0.054 0.000 0.991 78 S CB -0.476 62.815 63.200 0.151 0.000 0.823 78 S HN 0.607 nan 8.310 nan 0.000 0.469 79 F N 2.786 122.577 119.950 -0.265 0.000 2.186 79 F HA -0.012 4.515 4.527 0.000 0.000 0.299 79 F C 2.120 177.675 175.800 -0.409 0.000 1.090 79 F CA 1.370 59.029 58.000 -0.567 0.000 1.307 79 F CB -0.262 38.210 39.000 -0.879 0.000 1.019 79 F HN 0.011 nan 8.300 nan 0.000 0.489 80 K N 0.871 121.146 120.400 -0.209 0.000 2.057 80 K HA -0.174 4.147 4.320 0.001 0.000 0.207 80 K C 2.319 178.736 176.600 -0.304 0.000 1.049 80 K CA 2.053 58.189 56.287 -0.252 0.000 0.931 80 K CB -0.841 31.601 32.500 -0.097 0.000 0.714 80 K HN 0.393 nan 8.250 nan 0.000 0.440 81 Q N 1.556 121.226 119.800 -0.215 0.000 2.002 81 Q HA -0.188 4.152 4.340 0.001 0.000 0.204 81 Q C 2.150 177.993 176.000 -0.261 0.000 0.988 81 Q CA 2.222 57.914 55.803 -0.185 0.000 0.843 81 Q CB -0.853 27.821 28.738 -0.107 0.000 0.908 81 Q HN 0.461 nan 8.270 nan 0.000 0.420 82 K N 0.104 120.321 120.400 -0.305 0.000 2.059 82 K HA -0.286 4.034 4.320 0.001 0.000 0.212 82 K C 2.483 178.775 176.600 -0.514 0.000 1.050 82 K CA 2.065 58.140 56.287 -0.355 0.000 0.927 82 K CB -0.086 32.224 32.500 -0.316 0.000 0.714 82 K HN 0.802 nan 8.250 nan 0.000 0.447 83 Q N 0.491 119.791 119.800 -0.834 0.000 2.079 83 Q HA -0.138 4.203 4.340 0.001 0.000 0.200 83 Q C 2.058 177.745 176.000 -0.522 0.000 0.974 83 Q CA 1.496 56.714 55.803 -0.976 0.000 0.840 83 Q CB -0.700 26.994 28.738 -1.740 0.000 0.898 83 Q HN 0.047 nan 8.270 nan 0.000 0.430 84 Q N 0.342 119.910 119.800 -0.387 0.000 2.135 84 Q HA -0.090 4.250 4.340 0.001 0.000 0.204 84 Q C 2.455 178.341 176.000 -0.190 0.000 0.981 84 Q CA 1.496 57.161 55.803 -0.231 0.000 0.856 84 Q CB -1.123 27.512 28.738 -0.172 0.000 0.902 84 Q HN 0.739 nan 8.270 nan 0.000 0.425 85 A N 0.351 123.061 122.820 -0.183 0.000 1.883 85 A HA -0.158 4.162 4.320 0.001 0.000 0.217 85 A C 1.916 179.431 177.584 -0.114 0.000 1.186 85 A CA 1.778 53.735 52.037 -0.134 0.000 0.624 85 A CB -0.804 18.125 19.000 -0.118 0.000 0.822 85 A HN 0.571 nan 8.150 nan 0.000 0.444 86 F N 0.869 120.655 119.950 -0.274 0.000 2.126 86 F HA -0.209 4.318 4.527 0.000 0.000 0.299 86 F C 2.375 178.073 175.800 -0.171 0.000 1.096 86 F CA 2.252 60.104 58.000 -0.246 0.000 1.255 86 F CB -0.539 38.261 39.000 -0.333 0.000 0.997 86 F HN 0.336 nan 8.300 nan 0.000 0.479 87 Q N -0.149 119.409 119.800 -0.404 0.000 2.167 87 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 87 Q C 1.758 177.572 176.000 -0.309 0.000 0.970 87 Q CA 1.449 56.989 55.803 -0.439 0.000 0.855 87 Q CB -0.308 28.320 28.738 -0.184 0.000 0.911 87 Q HN 0.450 nan 8.270 nan 0.000 0.438 88 D N 0.506 120.775 120.400 -0.219 0.000 2.144 88 D HA -0.121 4.520 4.640 0.001 0.000 0.199 88 D C 1.488 177.693 176.300 -0.159 0.000 0.984 88 D CA 0.758 54.666 54.000 -0.153 0.000 0.834 88 D CB -0.249 40.484 40.800 -0.112 0.000 0.955 88 D HN 0.203 nan 8.370 nan 0.000 0.465 89 N N 0.569 119.149 118.700 -0.199 0.000 2.244 89 N HA -0.088 4.653 4.740 0.001 0.000 0.183 89 N C 1.787 177.184 175.510 -0.188 0.000 1.016 89 N CA 0.390 53.343 53.050 -0.161 0.000 0.866 89 N CB 0.129 38.538 38.487 -0.130 0.000 0.980 89 N HN 0.183 nan 8.380 nan 0.000 0.430 90 I N 0.970 121.336 120.570 -0.339 0.000 2.394 90 I HA -0.143 4.027 4.170 0.001 0.000 0.251 90 I C 2.254 178.293 176.117 -0.129 0.000 1.136 90 I CA 0.609 61.754 61.300 -0.259 0.000 1.425 90 I CB -0.996 36.762 38.000 -0.403 0.000 1.079 90 I HN -0.126 nan 8.210 nan 0.000 0.425 91 V N 1.293 121.131 119.914 -0.127 0.000 2.287 91 V HA -0.307 3.813 4.120 0.001 0.000 0.248 91 V C 2.471 178.542 176.094 -0.038 0.000 1.053 91 V CA 1.844 64.104 62.300 -0.067 0.000 1.027 91 V CB -0.728 31.056 31.823 -0.064 0.000 0.646 91 V HN 0.391 nan 8.190 nan 0.000 0.447 92 K N -0.515 119.860 120.400 -0.042 0.000 2.147 92 K HA -0.174 4.146 4.320 0.001 0.000 0.205 92 K C 2.030 178.637 176.600 0.012 0.000 1.049 92 K CA 1.294 57.573 56.287 -0.014 0.000 0.936 92 K CB -0.311 32.179 32.500 -0.017 0.000 0.722 92 K HN 0.306 nan 8.250 nan 0.000 0.446 93 L N 0.812 122.046 121.223 0.019 0.000 2.027 93 L HA -0.137 4.204 4.340 0.001 0.000 0.206 93 L C 1.984 178.892 176.870 0.063 0.000 1.074 93 L CA 1.688 56.569 54.840 0.068 0.000 0.745 93 L CB -0.427 41.696 42.059 0.107 0.000 0.898 93 L HN -0.019 nan 8.230 nan 0.000 0.433 94 S N 0.030 115.753 115.700 0.037 0.000 2.359 94 S HA -0.240 4.231 4.470 0.001 0.000 0.223 94 S C 2.107 176.729 174.600 0.037 0.000 1.039 94 S CA 1.357 59.579 58.200 0.037 0.000 1.042 94 S CB -0.789 62.421 63.200 0.016 0.000 0.915 94 S HN 0.683 nan 8.310 nan 0.000 0.439 95 A N 1.606 124.441 122.820 0.024 0.000 1.883 95 A HA 0.024 4.344 4.320 0.001 0.000 0.217 95 A C 2.386 179.991 177.584 0.034 0.000 1.186 95 A CA 1.930 53.981 52.037 0.023 0.000 0.624 95 A CB -1.222 17.785 19.000 0.012 0.000 0.822 95 A HN 0.542 nan 8.150 nan 0.000 0.444 96 A N -0.285 122.558 122.820 0.039 0.000 1.902 96 A HA 0.146 4.466 4.320 0.001 0.000 0.217 96 A C 2.511 180.135 177.584 0.067 0.000 1.181 96 A CA 2.218 54.281 52.037 0.043 0.000 0.623 96 A CB -1.015 18.008 19.000 0.037 0.000 0.818 96 A HN 1.092 nan 8.150 nan 0.000 0.443 97 A N -0.080 122.789 122.820 0.082 0.000 1.898 97 A HA -0.144 4.177 4.320 0.001 0.000 0.216 97 A C 1.709 179.353 177.584 0.100 0.000 1.181 97 A CA 1.818 53.925 52.037 0.115 0.000 0.620 97 A CB -0.560 18.508 19.000 0.113 0.000 0.819 97 A HN 0.434 nan 8.150 nan 0.000 0.442 98 D N 0.042 120.483 120.400 0.068 0.000 2.218 98 D HA 0.008 4.648 4.640 0.001 0.000 0.204 98 D C 1.938 178.269 176.300 0.051 0.000 0.976 98 D CA 1.315 55.346 54.000 0.051 0.000 0.853 98 D CB -0.217 40.604 40.800 0.035 0.000 0.939 98 D HN 0.451 nan 8.370 nan 0.000 0.481 99 A N -0.224 122.630 122.820 0.057 0.000 2.123 99 A HA 0.378 4.699 4.320 0.001 0.000 0.214 99 A C 1.761 179.392 177.584 0.077 0.000 1.152 99 A CA 1.007 53.076 52.037 0.053 0.000 0.728 99 A CB -0.231 18.794 19.000 0.042 0.000 0.814 99 A HN 0.223 nan 8.150 nan 0.000 0.464 100 G N 0.019 108.894 108.800 0.124 0.000 2.246 100 G HA2 -0.222 3.738 3.960 0.001 0.000 0.273 100 G HA3 -0.222 3.738 3.960 0.001 0.000 0.273 100 G C -0.285 174.762 174.900 0.244 0.000 1.055 100 G CA 0.419 45.647 45.100 0.213 0.000 0.851 100 G HN 0.633 nan 8.290 nan 0.000 0.500 101 D N -0.251 120.233 120.400 0.139 0.000 2.441 101 D HA 0.427 5.068 4.640 0.001 0.000 0.231 101 D C 1.336 177.587 176.300 -0.082 0.000 1.073 101 D CA -0.834 53.195 54.000 0.048 0.000 0.850 101 D CB 1.083 41.902 40.800 0.031 0.000 1.062 101 D HN 0.078 nan 8.370 nan 0.000 0.524 102 L N 4.210 125.311 121.223 -0.204 0.000 2.093 102 L HA -0.025 4.316 4.340 0.001 0.000 0.208 102 L C 1.370 178.100 176.870 -0.233 0.000 1.085 102 L CA 1.738 56.308 54.840 -0.450 0.000 0.755 102 L CB -0.173 41.534 42.059 -0.588 0.000 0.904 102 L HN 0.382 nan 8.230 nan 0.000 0.435 103 D N -0.195 120.130 120.400 -0.125 0.000 2.117 103 D HA -0.195 4.445 4.640 0.001 0.000 0.197 103 D C 2.058 178.325 176.300 -0.054 0.000 0.987 103 D CA 1.276 55.230 54.000 -0.078 0.000 0.829 103 D CB 0.058 40.833 40.800 -0.042 0.000 0.961 103 D HN 0.416 nan 8.370 nan 0.000 0.460 104 K N 0.334 120.709 120.400 -0.041 0.000 2.057 104 K HA -0.144 4.176 4.320 0.001 0.000 0.207 104 K C 2.211 178.805 176.600 -0.009 0.000 1.049 104 K CA 0.436 56.715 56.287 -0.015 0.000 0.931 104 K CB -0.200 32.299 32.500 -0.001 0.000 0.714 104 K HN 0.021 nan 8.250 nan 0.000 0.440 105 L N 1.972 123.167 121.223 -0.048 0.000 2.017 105 L HA -0.221 4.120 4.340 0.001 0.000 0.208 105 L C 2.533 179.407 176.870 0.006 0.000 1.073 105 L CA 1.597 56.420 54.840 -0.029 0.000 0.745 105 L CB -0.342 41.638 42.059 -0.133 0.000 0.894 105 L HN 0.118 nan 8.230 nan 0.000 0.432 106 R N -0.253 120.208 120.500 -0.066 0.000 2.096 106 R HA -0.126 4.215 4.340 0.001 0.000 0.235 106 R C 2.033 178.384 176.300 0.084 0.000 1.127 106 R CA 1.430 57.512 56.100 -0.030 0.000 0.968 106 R CB -1.098 29.147 30.300 -0.092 0.000 0.861 106 R HN 0.382 nan 8.270 nan 0.000 0.440 107 A N 1.804 124.657 122.820 0.055 0.000 1.873 107 A HA 0.010 4.331 4.320 0.001 0.000 0.215 107 A C 2.612 180.258 177.584 0.103 0.000 1.186 107 A CA 1.596 53.675 52.037 0.070 0.000 0.616 107 A CB -0.823 18.198 19.000 0.035 0.000 0.823 107 A HN 0.547 nan 8.150 nan 0.000 0.442 108 A N -0.975 121.907 122.820 0.103 0.000 1.873 108 A HA -0.166 4.154 4.320 0.001 0.000 0.218 108 A C 2.092 179.792 177.584 0.193 0.000 1.193 108 A CA 1.843 53.949 52.037 0.115 0.000 0.629 108 A CB -0.883 18.178 19.000 0.102 0.000 0.826 108 A HN 0.707 nan 8.150 nan 0.000 0.447 109 F N 0.945 120.953 119.950 0.097 0.000 2.095 109 F HA -0.092 4.435 4.527 0.001 0.000 0.298 109 F C 2.373 178.306 175.800 0.222 0.000 1.104 109 F CA 1.852 59.965 58.000 0.188 0.000 1.232 109 F CB -0.647 38.378 39.000 0.042 0.000 0.987 109 F HN 0.216 nan 8.300 nan 0.000 0.475 110 G N -0.522 108.476 108.800 0.330 0.000 2.422 110 G HA2 -0.247 3.713 3.960 0.001 0.000 0.218 110 G HA3 -0.247 3.713 3.960 0.001 0.000 0.218 110 G C 1.315 176.276 174.900 0.103 0.000 1.146 110 G CA 1.014 46.242 45.100 0.213 0.000 0.769 110 G HN 0.329 nan 8.290 nan 0.000 0.547 111 D N 0.330 120.779 120.400 0.082 0.000 2.117 111 D HA -0.084 4.557 4.640 0.001 0.000 0.197 111 D C 2.769 179.068 176.300 -0.002 0.000 0.987 111 D CA 0.631 54.649 54.000 0.030 0.000 0.829 111 D CB -0.456 40.356 40.800 0.020 0.000 0.961 111 D HN 0.197 nan 8.370 nan 0.000 0.460 112 V N 1.127 121.038 119.914 -0.006 0.000 2.295 112 V HA -0.183 3.937 4.120 0.001 0.000 0.246 112 V C 2.568 178.552 176.094 -0.184 0.000 1.049 112 V CA 2.139 64.391 62.300 -0.079 0.000 1.024 112 V CB -1.067 30.696 31.823 -0.099 0.000 0.648 112 V HN 0.250 nan 8.190 nan 0.000 0.447 113 G N -0.430 108.273 108.800 -0.162 0.000 2.446 113 G HA2 -0.247 3.713 3.960 0.001 0.000 0.217 113 G HA3 -0.247 3.713 3.960 0.001 0.000 0.217 113 G C 1.798 176.638 174.900 -0.100 0.000 1.168 113 G CA 1.138 46.149 45.100 -0.147 0.000 0.771 113 G HN 0.624 nan 8.290 nan 0.000 0.551 114 A N 1.163 123.958 122.820 -0.042 0.000 1.948 114 A HA -0.098 4.222 4.320 0.001 0.000 0.220 114 A C 2.744 180.275 177.584 -0.087 0.000 1.177 114 A CA 2.896 54.907 52.037 -0.043 0.000 0.636 114 A CB -0.740 18.248 19.000 -0.019 0.000 0.815 114 A HN 0.833 nan 8.150 nan 0.000 0.449 115 S N -1.245 114.403 115.700 -0.087 0.000 2.436 115 S HA -0.135 4.335 4.470 0.001 0.000 0.228 115 S C 1.887 176.351 174.600 -0.227 0.000 1.014 115 S CA 1.088 59.228 58.200 -0.099 0.000 0.950 115 S CB -1.209 61.988 63.200 -0.006 0.000 0.784 115 S HN 0.588 nan 8.310 nan 0.000 0.504 116 C N 2.145 121.262 119.300 -0.306 0.000 2.413 116 C HA 0.004 4.464 4.460 0.001 0.000 0.277 116 C C 2.791 177.400 174.990 -0.636 0.000 1.228 116 C CA 1.264 59.938 59.018 -0.574 0.000 1.731 116 C CB -1.097 26.352 27.740 -0.485 0.000 2.042 116 C HN 0.730 nan 8.230 nan 0.000 0.468 117 K N 1.097 121.304 120.400 -0.321 0.000 2.147 117 K HA -0.112 4.209 4.320 0.001 0.000 0.205 117 K C 2.109 178.627 176.600 -0.137 0.000 1.049 117 K CA 1.450 57.647 56.287 -0.150 0.000 0.936 117 K CB -0.265 32.212 32.500 -0.038 0.000 0.722 117 K HN 0.426 nan 8.250 nan 0.000 0.446 118 A N 0.955 123.680 122.820 -0.159 0.000 1.877 118 A HA -0.209 4.111 4.320 0.001 0.000 0.216 118 A C 2.473 179.975 177.584 -0.137 0.000 1.186 118 A CA 1.672 53.634 52.037 -0.125 0.000 0.620 118 A CB -1.285 17.646 19.000 -0.116 0.000 0.822 118 A HN 0.628 nan 8.150 nan 0.000 0.443 119 C N -0.606 118.577 119.300 -0.195 0.000 2.432 119 C HA -0.141 4.319 4.460 0.001 0.000 0.277 119 C C 2.578 177.574 174.990 0.010 0.000 1.249 119 C CA 1.501 60.454 59.018 -0.109 0.000 1.725 119 C CB -1.680 25.906 27.740 -0.257 0.000 2.028 119 C HN 0.751 nan 8.230 nan 0.000 0.477 120 H N 0.073 119.134 119.070 -0.016 0.000 2.353 120 H HA -0.155 4.402 4.556 0.001 0.000 0.298 120 H C 1.813 177.130 175.328 -0.018 0.000 1.103 120 H CA 1.801 57.856 56.048 0.011 0.000 1.293 120 H CB -0.118 29.642 29.762 -0.002 0.000 1.372 120 H HN 0.512 nan 8.280 nan 0.000 0.501 121 D N 0.240 120.677 120.400 0.061 0.000 2.178 121 D HA -0.105 4.536 4.640 0.001 0.000 0.201 121 D C 2.120 178.363 176.300 -0.094 0.000 0.980 121 D CA 1.185 55.178 54.000 -0.011 0.000 0.842 121 D CB -0.171 40.610 40.800 -0.031 0.000 0.948 121 D HN 0.471 nan 8.370 nan 0.000 0.472 122 A N -0.891 121.807 122.820 -0.204 0.000 1.997 122 A HA -0.006 4.315 4.320 0.001 0.000 0.212 122 A C 1.017 178.256 177.584 -0.576 0.000 1.178 122 A CA 0.565 52.309 52.037 -0.489 0.000 0.698 122 A CB -0.064 18.422 19.000 -0.856 0.000 0.842 122 A HN 0.199 nan 8.150 nan 0.000 0.458 123 Y N -1.372 118.966 120.300 0.063 0.000 2.563 123 Y HA 0.373 4.923 4.550 0.001 0.000 0.250 123 Y C 0.671 176.621 175.900 0.083 0.000 1.126 123 Y CA -0.568 57.569 58.100 0.063 0.000 1.231 123 Y CB 0.448 38.969 38.460 0.102 0.000 1.288 123 Y HN 0.145 nan 8.280 nan 0.000 0.537 124 R N 1.836 122.464 120.500 0.214 0.000 2.343 124 R HA 0.321 4.661 4.340 0.001 0.000 0.320 124 R C -0.527 175.828 176.300 0.092 0.000 0.956 124 R CA -0.632 55.565 56.100 0.161 0.000 0.836 124 R CB 0.688 31.056 30.300 0.115 0.000 1.151 124 R HN -0.009 nan 8.270 nan 0.000 0.450 125 K N 2.976 123.430 120.400 0.090 0.000 2.491 125 K HA -0.043 4.277 4.320 0.001 0.000 0.279 125 K C 0.674 177.294 176.600 0.033 0.000 1.026 125 K CA 0.523 56.847 56.287 0.061 0.000 1.070 125 K CB 0.276 32.814 32.500 0.062 0.000 0.887 125 K HN 0.605 nan 8.250 nan 0.000 0.481 126 K N 0.000 120.415 120.400 0.025 0.000 2.780 126 K HA 0.000 4.320 4.320 0.001 0.000 0.191 126 K CA 0.000 56.295 56.287 0.013 0.000 0.838 126 K CB 0.000 32.506 32.500 0.011 0.000 1.064 126 K HN 0.000 nan 8.250 nan 0.000 0.543