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 2qls_1_B DATA FIRST_RESID 1 DATA SEQUENCE VHLTAEEKSL VSGLWGKVNV DEVGGEALGR LLIVYPWTQR FFDSFGDLST DATA SEQUENCE PDAVMSNAKV KAHGKKVLNS FSDGLKNLDN LKGTFAKLSE LHCDKLHVDP DATA SEQUENCE ENFKLLGNVL VCVLAHHFGK EFTPQVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.103 176.094 0.015 0.000 1.182 1 V CA 0.000 62.205 62.300 -0.159 0.000 1.235 1 V CB 0.000 31.760 31.823 -0.105 0.000 1.184 2 H N 5.050 124.097 119.070 -0.037 0.000 4.658 2 H HA 0.883 5.450 4.556 0.018 0.000 0.134 2 H C -0.650 174.650 175.328 -0.047 0.000 1.338 2 H CA -0.171 55.856 56.048 -0.035 0.000 1.165 2 H CB 0.342 30.088 29.762 -0.027 0.000 1.615 2 H HN 0.819 nan 8.280 nan 0.000 0.328 3 L N 2.379 123.628 121.223 0.042 0.000 1.872 3 L HA -0.119 4.234 4.340 0.021 0.000 0.680 3 L C -0.307 176.555 176.870 -0.014 0.000 1.061 3 L CA 0.283 55.102 54.840 -0.035 0.000 1.398 3 L CB -1.621 40.385 42.059 -0.087 0.000 2.202 3 L HN 0.821 nan 8.230 nan 0.000 1.010 4 T N -0.992 113.561 114.554 -0.002 0.000 2.899 4 T HA 0.640 5.002 4.350 0.021 0.000 0.295 4 T C 1.677 176.364 174.700 -0.021 0.000 1.033 4 T CA -0.163 61.936 62.100 -0.001 0.000 1.084 4 T CB 1.602 70.474 68.868 0.007 0.000 0.979 4 T HN 1.021 nan 8.240 nan 0.000 0.532 5 A N 1.010 123.818 122.820 -0.020 0.000 1.984 5 A HA -0.310 4.022 4.320 0.021 0.000 0.224 5 A C 2.242 179.809 177.584 -0.028 0.000 1.256 5 A CA 2.681 54.703 52.037 -0.024 0.000 0.679 5 A CB -1.262 17.728 19.000 -0.018 0.000 0.829 5 A HN 0.999 nan 8.150 nan 0.000 0.483 6 E N -0.127 120.058 120.200 -0.025 0.000 2.015 6 E HA -0.163 4.200 4.350 0.021 0.000 0.191 6 E C 1.867 178.443 176.600 -0.039 0.000 0.991 6 E CA 1.835 58.220 56.400 -0.025 0.000 0.802 6 E CB -0.592 29.097 29.700 -0.018 0.000 0.759 6 E HN 0.695 nan 8.360 nan 0.000 0.447 7 E N -0.085 120.087 120.200 -0.047 0.000 2.136 7 E HA -0.241 4.122 4.350 0.021 0.000 0.202 7 E C 2.022 178.562 176.600 -0.099 0.000 1.019 7 E CA 1.461 57.816 56.400 -0.075 0.000 0.819 7 E CB -0.025 29.632 29.700 -0.072 0.000 0.739 7 E HN 0.062 nan 8.360 nan 0.000 0.458 8 K N 0.120 120.472 120.400 -0.081 0.000 2.148 8 K HA -0.079 4.253 4.320 0.021 0.000 0.204 8 K C 2.390 178.944 176.600 -0.077 0.000 1.050 8 K CA 1.270 57.500 56.287 -0.094 0.000 0.942 8 K CB -0.316 32.143 32.500 -0.069 0.000 0.724 8 K HN 0.138 nan 8.250 nan 0.000 0.446 9 S N 0.951 116.621 115.700 -0.050 0.000 2.357 9 S HA -0.033 4.450 4.470 0.021 0.000 0.221 9 S C 2.159 176.746 174.600 -0.021 0.000 1.031 9 S CA 0.510 58.694 58.200 -0.026 0.000 0.982 9 S CB -0.367 62.822 63.200 -0.019 0.000 0.853 9 S HN 0.196 nan 8.310 nan 0.000 0.458 10 L N 0.943 122.147 121.223 -0.033 0.000 2.079 10 L HA -0.057 4.295 4.340 0.021 0.000 0.210 10 L C 2.690 179.551 176.870 -0.015 0.000 1.081 10 L CA 1.113 55.940 54.840 -0.021 0.000 0.752 10 L CB -0.614 41.423 42.059 -0.036 0.000 0.896 10 L HN 0.299 nan 8.230 nan 0.000 0.433 11 V N -0.312 119.530 119.914 -0.120 0.000 2.239 11 V HA -0.231 3.901 4.120 0.021 0.000 0.242 11 V C 2.597 178.689 176.094 -0.003 0.000 1.038 11 V CA 1.948 64.084 62.300 -0.273 0.000 1.002 11 V CB -0.234 31.280 31.823 -0.514 0.000 0.641 11 V HN 0.582 nan 8.190 nan 0.000 0.449 12 S N 0.633 116.325 115.700 -0.012 0.000 2.382 12 S HA -0.107 4.375 4.470 0.021 0.000 0.228 12 S C 2.149 176.834 174.600 0.142 0.000 1.027 12 S CA 1.277 59.530 58.200 0.087 0.000 0.991 12 S CB -1.222 61.995 63.200 0.028 0.000 0.823 12 S HN 0.593 nan 8.310 nan 0.000 0.469 13 G N 2.706 111.554 108.800 0.080 0.000 2.649 13 G HA2 -0.259 3.713 3.960 0.021 0.000 0.220 13 G HA3 -0.259 3.713 3.960 0.021 0.000 0.220 13 G C 1.401 176.345 174.900 0.073 0.000 1.189 13 G CA 1.428 46.568 45.100 0.067 0.000 0.777 13 G HN 0.507 nan 8.290 nan 0.000 0.602 14 L N -1.315 119.970 121.223 0.104 0.000 2.056 14 L HA -0.034 4.319 4.340 0.021 0.000 0.207 14 L C 2.669 179.637 176.870 0.163 0.000 1.078 14 L CA 0.963 55.818 54.840 0.025 0.000 0.749 14 L CB -0.396 41.682 42.059 0.032 0.000 0.901 14 L HN 0.477 nan 8.230 nan 0.000 0.433 15 W N 1.088 122.492 121.300 0.173 0.000 2.387 15 W HA -0.151 4.521 4.660 0.020 0.000 0.272 15 W C 1.946 178.546 176.519 0.136 0.000 1.224 15 W CA 1.117 58.590 57.345 0.213 0.000 1.210 15 W CB -0.102 29.502 29.460 0.240 0.000 1.125 15 W HN 0.232 nan 8.180 nan 0.000 0.572 16 G N 0.746 109.687 108.800 0.235 0.000 2.450 16 G HA2 -0.283 3.689 3.960 0.021 0.000 0.220 16 G HA3 -0.283 3.689 3.960 0.021 0.000 0.220 16 G C 1.401 176.324 174.900 0.037 0.000 1.130 16 G CA 0.694 45.861 45.100 0.112 0.000 0.760 16 G HN 0.189 nan 8.290 nan 0.000 0.557 17 K N 0.210 120.632 120.400 0.037 0.000 2.387 17 K HA 0.230 4.563 4.320 0.021 0.000 0.198 17 K C -0.142 176.516 176.600 0.097 0.000 1.022 17 K CA -0.142 56.189 56.287 0.074 0.000 1.128 17 K CB 1.217 33.787 32.500 0.117 0.000 0.853 17 K HN 0.166 nan 8.250 nan 0.000 0.523 18 V N 2.965 122.838 119.914 -0.070 0.000 2.432 18 V HA 0.068 4.201 4.120 0.021 0.000 0.275 18 V C 0.316 176.224 176.094 -0.311 0.000 1.043 18 V CA -0.946 61.215 62.300 -0.233 0.000 0.925 18 V CB 1.112 32.504 31.823 -0.719 0.000 0.985 18 V HN 0.219 nan 8.190 nan 0.000 0.466 19 N N 4.401 122.924 118.700 -0.295 0.000 2.421 19 N HA 0.008 4.760 4.740 0.021 0.000 0.260 19 N C 0.868 176.242 175.510 -0.227 0.000 1.173 19 N CA 0.283 53.201 53.050 -0.220 0.000 0.960 19 N CB 1.369 39.737 38.487 -0.199 0.000 1.273 19 N HN 0.549 nan 8.380 nan 0.000 0.497 20 V N 3.848 123.651 119.914 -0.185 0.000 2.407 20 V HA -0.211 3.922 4.120 0.021 0.000 0.248 20 V C 1.311 177.354 176.094 -0.085 0.000 1.055 20 V CA 1.989 64.202 62.300 -0.146 0.000 1.049 20 V CB -0.275 31.509 31.823 -0.065 0.000 0.662 20 V HN 0.625 nan 8.190 nan 0.000 0.455 21 D N -0.300 120.063 120.400 -0.063 0.000 2.172 21 D HA -0.283 4.370 4.640 0.021 0.000 0.196 21 D C 1.984 178.247 176.300 -0.061 0.000 0.999 21 D CA 2.018 55.991 54.000 -0.044 0.000 0.856 21 D CB 0.001 40.782 40.800 -0.031 0.000 0.934 21 D HN 0.645 nan 8.370 nan 0.000 0.453 22 E N 0.024 120.162 120.200 -0.102 0.000 2.076 22 E HA -0.057 4.305 4.350 0.021 0.000 0.190 22 E C 2.209 178.739 176.600 -0.117 0.000 0.979 22 E CA 0.236 56.574 56.400 -0.103 0.000 0.807 22 E CB 0.322 29.939 29.700 -0.139 0.000 0.761 22 E HN -0.012 nan 8.360 nan 0.000 0.454 23 V N -0.198 119.609 119.914 -0.178 0.000 2.599 23 V HA 0.002 4.135 4.120 0.021 0.000 0.245 23 V C 2.071 178.097 176.094 -0.113 0.000 1.046 23 V CA 1.329 63.511 62.300 -0.197 0.000 1.065 23 V CB -0.439 31.185 31.823 -0.331 0.000 0.703 23 V HN 0.436 nan 8.190 nan 0.000 0.464 24 G N 0.872 109.627 108.800 -0.074 0.000 2.721 24 G HA2 -0.276 3.697 3.960 0.021 0.000 0.218 24 G HA3 -0.276 3.697 3.960 0.021 0.000 0.218 24 G C 1.697 176.588 174.900 -0.015 0.000 1.265 24 G CA 1.415 46.506 45.100 -0.015 0.000 0.796 24 G HN 0.568 nan 8.290 nan 0.000 0.620 25 G N 0.392 109.187 108.800 -0.008 0.000 2.869 25 G HA2 -0.414 3.558 3.960 0.021 0.000 0.240 25 G HA3 -0.414 3.558 3.960 0.021 0.000 0.240 25 G C 1.645 176.518 174.900 -0.045 0.000 1.143 25 G CA 1.669 46.757 45.100 -0.020 0.000 0.749 25 G HN 0.557 nan 8.290 nan 0.000 0.646 26 E N 0.225 120.394 120.200 -0.052 0.000 2.076 26 E HA 0.108 4.471 4.350 0.021 0.000 0.190 26 E C 3.022 179.573 176.600 -0.081 0.000 0.979 26 E CA 0.655 57.017 56.400 -0.064 0.000 0.807 26 E CB -0.189 29.486 29.700 -0.041 0.000 0.761 26 E HN 0.398 nan 8.360 nan 0.000 0.454 27 A N 1.639 124.414 122.820 -0.076 0.000 1.892 27 A HA -0.222 4.110 4.320 0.021 0.000 0.218 27 A C 2.181 179.723 177.584 -0.069 0.000 1.188 27 A CA 1.240 53.233 52.037 -0.073 0.000 0.631 27 A CB -0.778 18.176 19.000 -0.078 0.000 0.822 27 A HN 0.359 nan 8.150 nan 0.000 0.447 28 L N -0.985 120.190 121.223 -0.080 0.000 2.023 28 L HA -0.076 4.276 4.340 0.021 0.000 0.205 28 L C 2.710 179.485 176.870 -0.157 0.000 1.073 28 L CA 1.515 56.279 54.840 -0.126 0.000 0.745 28 L CB -1.003 40.969 42.059 -0.145 0.000 0.900 28 L HN 0.483 nan 8.230 nan 0.000 0.435 29 G N -0.281 108.443 108.800 -0.128 0.000 2.574 29 G HA2 -0.345 3.628 3.960 0.021 0.000 0.220 29 G HA3 -0.345 3.628 3.960 0.021 0.000 0.220 29 G C 1.665 176.490 174.900 -0.126 0.000 1.173 29 G CA 0.925 45.950 45.100 -0.124 0.000 0.772 29 G HN 0.324 nan 8.290 nan 0.000 0.585 30 R N -0.625 119.805 120.500 -0.115 0.000 2.091 30 R HA -0.014 4.339 4.340 0.021 0.000 0.238 30 R C 2.619 178.850 176.300 -0.115 0.000 1.136 30 R CA 1.217 57.244 56.100 -0.121 0.000 0.959 30 R CB -0.584 29.646 30.300 -0.116 0.000 0.856 30 R HN 0.381 nan 8.270 nan 0.000 0.437 31 L N 1.233 122.422 121.223 -0.056 0.000 1.997 31 L HA -0.256 4.097 4.340 0.021 0.000 0.216 31 L C 2.081 178.915 176.870 -0.061 0.000 1.074 31 L CA 1.790 56.642 54.840 0.019 0.000 0.763 31 L CB -0.345 41.716 42.059 0.003 0.000 0.890 31 L HN 0.157 nan 8.230 nan 0.000 0.434 32 L N -1.328 119.818 121.223 -0.128 0.000 2.083 32 L HA -0.230 4.123 4.340 0.021 0.000 0.209 32 L C 2.406 179.186 176.870 -0.149 0.000 1.083 32 L CA 1.286 56.042 54.840 -0.141 0.000 0.752 32 L CB -0.665 41.304 42.059 -0.150 0.000 0.899 32 L HN 0.286 nan 8.230 nan 0.000 0.433 33 I N -0.690 119.784 120.570 -0.160 0.000 2.193 33 I HA -0.183 4.000 4.170 0.021 0.000 0.240 33 I C 2.367 178.337 176.117 -0.245 0.000 1.084 33 I CA 1.041 62.240 61.300 -0.168 0.000 1.365 33 I CB -0.228 37.680 38.000 -0.154 0.000 1.064 33 I HN 0.031 nan 8.210 nan 0.000 0.410 34 V N -0.408 119.273 119.914 -0.387 0.000 2.488 34 V HA -0.177 3.955 4.120 0.021 0.000 0.246 34 V C 0.360 175.873 176.094 -0.969 0.000 1.046 34 V CA 1.139 63.031 62.300 -0.681 0.000 1.053 34 V CB -0.701 30.566 31.823 -0.926 0.000 0.679 34 V HN 0.293 nan 8.190 nan 0.000 0.458 35 Y N -0.216 119.882 120.300 -0.336 0.000 2.944 35 Y HA 0.418 4.979 4.550 0.018 0.000 0.335 35 Y C -1.834 173.618 175.900 -0.747 0.000 1.075 35 Y CA -3.023 54.623 58.100 -0.756 0.000 1.240 35 Y CB 0.045 37.837 38.460 -1.114 0.000 1.167 35 Y HN 0.161 nan 8.280 nan 0.000 0.555 36 P HA -0.207 nan 4.420 nan 0.000 0.221 36 P C 0.942 178.243 177.300 0.002 0.000 1.141 36 P CA 1.623 64.674 63.100 -0.082 0.000 0.794 36 P CB -0.119 31.608 31.700 0.045 0.000 0.764 37 W N -0.758 120.605 121.300 0.106 0.000 2.800 37 W HA 0.048 4.719 4.660 0.017 0.000 0.249 37 W C 1.332 177.906 176.519 0.092 0.000 1.294 37 W CA 1.061 58.446 57.345 0.066 0.000 1.402 37 W CB -2.105 27.389 29.460 0.056 0.000 1.126 37 W HN -0.097 nan 8.180 nan 0.000 0.652 38 T N -2.124 112.300 114.554 -0.217 0.000 3.085 38 T HA -0.060 4.302 4.350 0.021 0.000 0.263 38 T C 1.502 176.352 174.700 0.250 0.000 1.127 38 T CA 1.017 63.157 62.100 0.067 0.000 1.103 38 T CB -0.353 68.503 68.868 -0.021 0.000 0.921 38 T HN 0.415 nan 8.240 nan 0.000 0.510 39 Q N 0.617 120.487 119.800 0.117 0.000 2.364 39 Q HA 0.023 4.375 4.340 0.021 0.000 0.207 39 Q C 2.430 178.486 176.000 0.094 0.000 0.970 39 Q CA 0.696 56.583 55.803 0.139 0.000 0.888 39 Q CB -0.136 28.635 28.738 0.056 0.000 0.951 39 Q HN 0.644 nan 8.270 nan 0.000 0.469 40 R N -0.085 120.387 120.500 -0.047 0.000 2.153 40 R HA -0.069 4.283 4.340 0.021 0.000 0.218 40 R C 1.123 177.246 176.300 -0.295 0.000 1.072 40 R CA 0.870 56.855 56.100 -0.193 0.000 0.990 40 R CB -0.044 30.078 30.300 -0.297 0.000 0.889 40 R HN 0.173 nan 8.270 nan 0.000 0.452 41 F N -0.198 119.651 119.950 -0.169 0.000 2.661 41 F HA 0.086 4.626 4.527 0.020 0.000 0.298 41 F C 0.250 175.554 175.800 -0.826 0.000 1.137 41 F CA 0.349 58.065 58.000 -0.473 0.000 1.454 41 F CB 0.305 38.921 39.000 -0.640 0.000 1.103 41 F HN -0.065 nan 8.300 nan 0.000 0.577 42 F N -0.518 119.359 119.950 -0.123 0.000 2.893 42 F HA 0.230 4.769 4.527 0.020 0.000 0.340 42 F C 1.034 176.794 175.800 -0.068 0.000 1.300 42 F CA -0.867 56.902 58.000 -0.386 0.000 1.227 42 F CB -0.467 38.027 39.000 -0.843 0.000 1.044 42 F HN -0.125 nan 8.300 nan 0.000 0.512 43 D N 0.275 120.724 120.400 0.083 0.000 2.144 43 D HA -0.146 4.506 4.640 0.021 0.000 0.199 43 D C 2.058 178.492 176.300 0.223 0.000 0.984 43 D CA 1.594 55.670 54.000 0.128 0.000 0.834 43 D CB -0.000 40.840 40.800 0.067 0.000 0.955 43 D HN 0.296 nan 8.370 nan 0.000 0.465 44 S N -0.347 115.536 115.700 0.304 0.000 2.559 44 S HA -0.134 4.349 4.470 0.021 0.000 0.250 44 S C 1.554 176.409 174.600 0.425 0.000 0.977 44 S CA 0.600 59.006 58.200 0.344 0.000 0.958 44 S CB -0.600 62.803 63.200 0.337 0.000 0.751 44 S HN 0.331 nan 8.310 nan 0.000 0.534 45 F N 1.136 121.156 119.950 0.118 0.000 2.727 45 F HA 0.412 4.953 4.527 0.022 0.000 0.302 45 F C 1.832 177.675 175.800 0.072 0.000 1.107 45 F CA -0.007 58.061 58.000 0.113 0.000 1.277 45 F CB 0.633 39.720 39.000 0.144 0.000 1.079 45 F HN 0.480 nan 8.300 nan 0.000 0.594 46 G N 0.758 109.697 108.800 0.232 0.000 2.516 46 G HA2 -0.260 3.713 3.960 0.021 0.000 0.220 46 G HA3 -0.260 3.713 3.960 0.021 0.000 0.220 46 G C -1.264 173.700 174.900 0.108 0.000 1.165 46 G CA -0.396 44.778 45.100 0.124 0.000 1.013 46 G HN 0.117 nan 8.290 nan 0.000 0.590 47 D N 1.165 121.609 120.400 0.073 0.000 2.325 47 D HA 0.566 5.219 4.640 0.021 0.000 0.251 47 D C 1.230 177.561 176.300 0.051 0.000 1.196 47 D CA -0.053 53.979 54.000 0.053 0.000 0.866 47 D CB 0.478 41.297 40.800 0.033 0.000 1.101 47 D HN 0.496 nan 8.370 nan 0.000 0.476 48 L N 2.570 123.820 121.223 0.045 0.000 3.016 48 L HA 0.141 4.494 4.340 0.021 0.000 0.267 48 L C 1.993 178.866 176.870 0.006 0.000 1.182 48 L CA -0.183 54.671 54.840 0.024 0.000 0.997 48 L CB 0.132 42.208 42.059 0.029 0.000 1.354 48 L HN 0.339 nan 8.230 nan 0.000 0.569 49 S N -0.902 114.804 115.700 0.011 0.000 2.423 49 S HA -0.066 4.416 4.470 0.021 0.000 0.231 49 S C 1.150 175.746 174.600 -0.007 0.000 1.014 49 S CA 0.983 59.186 58.200 0.005 0.000 0.965 49 S CB -0.616 62.590 63.200 0.010 0.000 0.785 49 S HN 0.524 nan 8.310 nan 0.000 0.495 50 T N -2.409 112.139 114.554 -0.011 0.000 2.940 50 T HA 0.621 4.984 4.350 0.021 0.000 0.288 50 T C -2.589 172.093 174.700 -0.030 0.000 1.045 50 T CA -1.982 60.106 62.100 -0.020 0.000 1.018 50 T CB 1.638 70.496 68.868 -0.017 0.000 1.151 50 T HN -0.156 nan 8.240 nan 0.000 0.529 51 P HA -0.013 nan 4.420 nan 0.000 0.216 51 P C 0.848 178.121 177.300 -0.044 0.000 1.153 51 P CA 1.300 64.370 63.100 -0.051 0.000 0.844 51 P CB -0.188 31.476 31.700 -0.060 0.000 0.787 52 D N -0.367 120.011 120.400 -0.036 0.000 2.264 52 D HA -0.092 4.560 4.640 0.021 0.000 0.208 52 D C 1.770 178.056 176.300 -0.023 0.000 0.966 52 D CA 0.994 54.975 54.000 -0.031 0.000 0.864 52 D CB -0.945 39.839 40.800 -0.027 0.000 0.933 52 D HN 0.098 nan 8.370 nan 0.000 0.499 53 A N 0.941 123.750 122.820 -0.019 0.000 1.845 53 A HA -0.108 4.224 4.320 0.021 0.000 0.215 53 A C 2.425 180.005 177.584 -0.007 0.000 1.195 53 A CA 1.628 53.659 52.037 -0.009 0.000 0.616 53 A CB -1.053 17.945 19.000 -0.004 0.000 0.832 53 A HN 0.175 nan 8.150 nan 0.000 0.443 54 V N 0.116 120.020 119.914 -0.017 0.000 2.324 54 V HA -0.338 3.795 4.120 0.021 0.000 0.250 54 V C 2.602 178.678 176.094 -0.031 0.000 1.060 54 V CA 2.139 64.423 62.300 -0.026 0.000 1.042 54 V CB -0.822 30.970 31.823 -0.051 0.000 0.650 54 V HN 0.505 nan 8.190 nan 0.000 0.450 55 M N 0.557 120.135 119.600 -0.037 0.000 2.358 55 M HA -0.062 4.431 4.480 0.021 0.000 0.264 55 M C 2.139 178.423 176.300 -0.025 0.000 1.064 55 M CA 1.999 57.275 55.300 -0.039 0.000 1.093 55 M CB -1.201 31.371 32.600 -0.047 0.000 1.401 55 M HN 0.678 nan 8.290 nan 0.000 0.440 56 S N -1.164 114.526 115.700 -0.017 0.000 2.540 56 S HA 0.076 4.558 4.470 0.021 0.000 0.222 56 S C 0.564 175.163 174.600 -0.002 0.000 1.008 56 S CA -0.590 57.604 58.200 -0.010 0.000 0.939 56 S CB -0.047 63.146 63.200 -0.012 0.000 0.865 56 S HN 0.424 nan 8.310 nan 0.000 0.499 57 N N 1.948 120.652 118.700 0.006 0.000 2.442 57 N HA 0.326 5.079 4.740 0.021 0.000 0.265 57 N C 1.174 176.695 175.510 0.020 0.000 1.138 57 N CA 0.651 53.712 53.050 0.019 0.000 0.956 57 N CB 1.466 39.978 38.487 0.042 0.000 1.067 57 N HN 0.246 nan 8.380 nan 0.000 0.474 58 A N 5.204 128.028 122.820 0.006 0.000 1.908 58 A HA -0.168 4.165 4.320 0.021 0.000 0.218 58 A C 2.053 179.632 177.584 -0.008 0.000 1.181 58 A CA 1.384 53.418 52.037 -0.004 0.000 0.627 58 A CB -0.441 18.549 19.000 -0.017 0.000 0.818 58 A HN 0.835 nan 8.150 nan 0.000 0.445 59 K N -0.504 119.873 120.400 -0.039 0.000 2.209 59 K HA -0.067 4.266 4.320 0.021 0.000 0.204 59 K C 1.740 178.367 176.600 0.045 0.000 1.048 59 K CA 1.296 57.500 56.287 -0.138 0.000 0.940 59 K CB -0.168 32.073 32.500 -0.432 0.000 0.729 59 K HN 0.330 nan 8.250 nan 0.000 0.451 60 V N 0.962 120.963 119.914 0.144 0.000 2.273 60 V HA -0.195 3.937 4.120 0.021 0.000 0.242 60 V C 1.849 178.008 176.094 0.108 0.000 1.035 60 V CA 1.537 63.942 62.300 0.175 0.000 1.013 60 V CB -0.354 31.514 31.823 0.076 0.000 0.652 60 V HN 0.276 nan 8.190 nan 0.000 0.452 61 K N 0.763 121.195 120.400 0.053 0.000 2.127 61 K HA -0.285 4.048 4.320 0.021 0.000 0.212 61 K C 2.118 178.754 176.600 0.061 0.000 1.050 61 K CA 1.984 58.293 56.287 0.037 0.000 0.929 61 K CB -0.486 32.023 32.500 0.014 0.000 0.715 61 K HN 0.512 nan 8.250 nan 0.000 0.457 62 A N 0.418 123.279 122.820 0.068 0.000 2.016 62 A HA -0.129 4.204 4.320 0.021 0.000 0.217 62 A C 1.983 179.628 177.584 0.102 0.000 1.162 62 A CA 0.964 53.034 52.037 0.054 0.000 0.662 62 A CB -0.437 18.568 19.000 0.009 0.000 0.812 62 A HN 0.304 nan 8.150 nan 0.000 0.450 63 H N 0.124 119.252 119.070 0.096 0.000 2.284 63 H HA -0.076 4.493 4.556 0.021 0.000 0.304 63 H C 2.434 177.826 175.328 0.108 0.000 1.069 63 H CA 1.780 57.918 56.048 0.151 0.000 1.327 63 H CB -0.725 29.204 29.762 0.279 0.000 1.387 63 H HN 0.381 nan 8.280 nan 0.000 0.498 64 G N 1.998 110.971 108.800 0.288 0.000 2.759 64 G HA2 -0.414 3.558 3.960 0.021 0.000 0.224 64 G HA3 -0.414 3.558 3.960 0.021 0.000 0.224 64 G C 1.853 176.833 174.900 0.134 0.000 1.173 64 G CA 1.447 46.640 45.100 0.156 0.000 0.770 64 G HN 0.367 nan 8.290 nan 0.000 0.626 65 K N 0.496 120.952 120.400 0.093 0.000 2.059 65 K HA -0.192 4.141 4.320 0.021 0.000 0.212 65 K C 2.477 179.122 176.600 0.075 0.000 1.050 65 K CA 1.721 58.047 56.287 0.064 0.000 0.927 65 K CB -0.164 32.357 32.500 0.034 0.000 0.714 65 K HN 0.249 nan 8.250 nan 0.000 0.447 66 K N 0.270 120.699 120.400 0.047 0.000 2.288 66 K HA -0.026 4.307 4.320 0.021 0.000 0.201 66 K C 2.150 178.810 176.600 0.101 0.000 1.048 66 K CA 0.533 56.829 56.287 0.015 0.000 0.956 66 K CB -0.266 32.158 32.500 -0.128 0.000 0.746 66 K HN 0.046 nan 8.250 nan 0.000 0.461 67 V N 1.607 121.633 119.914 0.187 0.000 2.446 67 V HA -0.091 4.042 4.120 0.021 0.000 0.244 67 V C 2.279 178.524 176.094 0.252 0.000 1.039 67 V CA 0.844 63.297 62.300 0.255 0.000 1.045 67 V CB -0.269 31.739 31.823 0.308 0.000 0.681 67 V HN 0.185 nan 8.190 nan 0.000 0.459 68 L N 0.443 121.789 121.223 0.206 0.000 2.093 68 L HA -0.139 4.214 4.340 0.021 0.000 0.208 68 L C 2.156 179.242 176.870 0.360 0.000 1.085 68 L CA 1.989 56.981 54.840 0.254 0.000 0.755 68 L CB -1.204 40.945 42.059 0.150 0.000 0.904 68 L HN 0.438 nan 8.230 nan 0.000 0.435 69 N N -0.324 118.526 118.700 0.249 0.000 2.137 69 N HA -0.227 4.525 4.740 0.021 0.000 0.190 69 N C 1.993 177.638 175.510 0.226 0.000 1.017 69 N CA 1.869 55.056 53.050 0.229 0.000 0.859 69 N CB -0.064 38.504 38.487 0.136 0.000 1.002 69 N HN 0.429 nan 8.380 nan 0.000 0.428 70 S N -0.224 115.617 115.700 0.235 0.000 2.383 70 S HA -0.124 4.359 4.470 0.021 0.000 0.227 70 S C 1.858 176.656 174.600 0.329 0.000 1.026 70 S CA 0.504 58.839 58.200 0.224 0.000 0.981 70 S CB -0.671 62.684 63.200 0.258 0.000 0.818 70 S HN 0.332 nan 8.310 nan 0.000 0.472 71 F N 2.344 122.426 119.950 0.219 0.000 2.171 71 F HA 0.006 4.544 4.527 0.019 0.000 0.300 71 F C 2.713 178.541 175.800 0.048 0.000 1.090 71 F CA 1.301 59.402 58.000 0.168 0.000 1.293 71 F CB -0.560 38.548 39.000 0.180 0.000 1.013 71 F HN 0.189 nan 8.300 nan 0.000 0.486 72 S N -0.127 115.822 115.700 0.416 0.000 2.402 72 S HA -0.225 4.257 4.470 0.021 0.000 0.233 72 S C 1.556 176.176 174.600 0.034 0.000 1.030 72 S CA 1.644 59.988 58.200 0.239 0.000 1.003 72 S CB -0.342 63.081 63.200 0.371 0.000 0.813 72 S HN 0.443 nan 8.310 nan 0.000 0.477 73 D N 0.241 120.651 120.400 0.016 0.000 2.201 73 D HA 0.085 4.737 4.640 0.021 0.000 0.209 73 D C 2.150 178.357 176.300 -0.155 0.000 0.961 73 D CA 0.944 54.897 54.000 -0.077 0.000 0.861 73 D CB -0.794 39.933 40.800 -0.122 0.000 0.997 73 D HN 0.440 nan 8.370 nan 0.000 0.486 74 G N 0.662 109.374 108.800 -0.147 0.000 2.470 74 G HA2 -0.180 3.792 3.960 0.021 0.000 0.220 74 G HA3 -0.180 3.792 3.960 0.021 0.000 0.220 74 G C 1.524 176.301 174.900 -0.205 0.000 1.121 74 G CA 0.214 45.230 45.100 -0.139 0.000 0.766 74 G HN 0.157 nan 8.290 nan 0.000 0.553 75 L N -0.035 121.030 121.223 -0.264 0.000 2.275 75 L HA 0.087 4.440 4.340 0.021 0.000 0.215 75 L C 2.434 179.201 176.870 -0.172 0.000 1.119 75 L CA 1.218 55.891 54.840 -0.278 0.000 0.790 75 L CB -0.069 41.761 42.059 -0.382 0.000 0.919 75 L HN 0.005 nan 8.230 nan 0.000 0.443 76 K N -0.748 119.575 120.400 -0.128 0.000 2.137 76 K HA 0.142 4.475 4.320 0.021 0.000 0.202 76 K C 1.151 177.696 176.600 -0.091 0.000 1.052 76 K CA 0.716 56.951 56.287 -0.087 0.000 0.961 76 K CB -0.274 32.190 32.500 -0.061 0.000 0.741 76 K HN 0.295 nan 8.250 nan 0.000 0.452 77 N N 1.035 119.669 118.700 -0.111 0.000 2.273 77 N HA 0.109 4.861 4.740 0.021 0.000 0.231 77 N C 1.203 176.652 175.510 -0.101 0.000 1.134 77 N CA -0.029 52.957 53.050 -0.106 0.000 0.856 77 N CB 0.465 38.870 38.487 -0.136 0.000 1.068 77 N HN 0.015 nan 8.380 nan 0.000 0.510 78 L N 0.603 121.760 121.223 -0.111 0.000 2.288 78 L HA -0.312 4.040 4.340 0.021 0.000 0.218 78 L C 1.858 178.684 176.870 -0.073 0.000 1.088 78 L CA 1.442 56.220 54.840 -0.104 0.000 0.786 78 L CB -0.341 41.648 42.059 -0.117 0.000 0.889 78 L HN 0.101 nan 8.230 nan 0.000 0.441 79 D N -0.095 120.267 120.400 -0.064 0.000 2.119 79 D HA -0.196 4.457 4.640 0.021 0.000 0.199 79 D C 1.349 177.623 176.300 -0.043 0.000 0.987 79 D CA 1.231 55.202 54.000 -0.048 0.000 0.858 79 D CB -0.131 40.640 40.800 -0.048 0.000 1.008 79 D HN 0.089 nan 8.370 nan 0.000 0.450 80 N N 0.810 119.479 118.700 -0.053 0.000 3.331 80 N HA -0.000 4.753 4.740 0.021 0.000 0.303 80 N C 0.805 176.279 175.510 -0.061 0.000 1.326 80 N CA -0.156 52.860 53.050 -0.056 0.000 1.207 80 N CB -0.109 38.341 38.487 -0.063 0.000 1.477 80 N HN 0.037 nan 8.380 nan 0.000 0.541 81 L N 1.579 122.787 121.223 -0.025 0.000 1.965 81 L HA -0.303 4.050 4.340 0.021 0.000 0.226 81 L C 1.934 178.865 176.870 0.101 0.000 1.083 81 L CA 1.817 56.699 54.840 0.069 0.000 0.790 81 L CB -1.445 40.681 42.059 0.112 0.000 0.898 81 L HN 0.338 nan 8.230 nan 0.000 0.439 82 K N -0.027 120.394 120.400 0.034 0.000 2.017 82 K HA -0.283 4.049 4.320 0.021 0.000 0.229 82 K C 1.915 178.465 176.600 -0.084 0.000 1.004 82 K CA 1.931 58.176 56.287 -0.071 0.000 0.991 82 K CB -1.892 30.519 32.500 -0.147 0.000 0.773 82 K HN 0.410 nan 8.250 nan 0.000 0.453 83 G N -0.113 108.628 108.800 -0.098 0.000 2.545 83 G HA2 -0.318 3.655 3.960 0.021 0.000 0.217 83 G HA3 -0.318 3.655 3.960 0.021 0.000 0.217 83 G C 1.562 176.379 174.900 -0.139 0.000 1.218 83 G CA 2.151 47.189 45.100 -0.104 0.000 0.787 83 G HN 0.432 nan 8.290 nan 0.000 0.571 84 T N 1.112 115.539 114.554 -0.212 0.000 2.649 84 T HA -0.201 4.162 4.350 0.021 0.000 0.268 84 T C 1.843 176.186 174.700 -0.595 0.000 1.036 84 T CA 1.643 63.496 62.100 -0.412 0.000 1.157 84 T CB -0.383 68.130 68.868 -0.591 0.000 0.861 84 T HN 0.272 nan 8.240 nan 0.000 0.445 85 F N 0.559 120.453 119.950 -0.093 0.000 2.732 85 F HA 0.503 5.043 4.527 0.023 0.000 0.303 85 F C 2.078 177.842 175.800 -0.061 0.000 1.110 85 F CA -0.313 57.633 58.000 -0.090 0.000 1.355 85 F CB -0.323 38.601 39.000 -0.126 0.000 1.081 85 F HN 0.114 nan 8.300 nan 0.000 0.565 86 A N 0.251 123.090 122.820 0.032 0.000 1.929 86 A HA -0.158 4.175 4.320 0.021 0.000 0.216 86 A C 2.256 179.882 177.584 0.070 0.000 1.176 86 A CA 1.438 53.522 52.037 0.078 0.000 0.628 86 A CB -0.322 18.702 19.000 0.039 0.000 0.816 86 A HN 0.214 nan 8.150 nan 0.000 0.444 87 K N 0.373 120.789 120.400 0.027 0.000 2.026 87 K HA 0.005 4.337 4.320 0.021 0.000 0.208 87 K C 1.706 178.334 176.600 0.047 0.000 1.048 87 K CA 1.453 57.753 56.287 0.021 0.000 0.929 87 K CB -0.671 31.828 32.500 -0.003 0.000 0.713 87 K HN 0.404 nan 8.250 nan 0.000 0.439 88 L N 0.531 121.802 121.223 0.080 0.000 2.191 88 L HA -0.162 4.190 4.340 0.021 0.000 0.212 88 L C 2.458 179.413 176.870 0.141 0.000 1.103 88 L CA 1.653 56.581 54.840 0.148 0.000 0.769 88 L CB -0.498 41.676 42.059 0.191 0.000 0.908 88 L HN 0.401 nan 8.230 nan 0.000 0.438 89 S N -0.467 115.283 115.700 0.082 0.000 2.377 89 S HA -0.226 4.257 4.470 0.021 0.000 0.223 89 S C 1.882 176.466 174.600 -0.027 0.000 1.030 89 S CA 1.215 59.424 58.200 0.015 0.000 0.970 89 S CB -0.107 63.129 63.200 0.060 0.000 0.830 89 S HN 0.452 nan 8.310 nan 0.000 0.473 90 E N 0.185 120.376 120.200 -0.016 0.000 2.219 90 E HA -0.199 4.163 4.350 0.021 0.000 0.198 90 E C 1.999 178.558 176.600 -0.069 0.000 0.998 90 E CA 1.365 57.729 56.400 -0.060 0.000 0.818 90 E CB -0.213 29.468 29.700 -0.031 0.000 0.741 90 E HN 0.639 nan 8.360 nan 0.000 0.477 91 L N -0.217 120.997 121.223 -0.014 0.000 2.034 91 L HA -0.082 4.271 4.340 0.021 0.000 0.203 91 L C 2.082 178.863 176.870 -0.148 0.000 1.074 91 L CA 1.679 56.473 54.840 -0.077 0.000 0.748 91 L CB -0.481 41.535 42.059 -0.071 0.000 0.905 91 L HN 0.060 nan 8.230 nan 0.000 0.439 92 H N -0.667 118.355 119.070 -0.080 0.000 2.431 92 H HA -0.193 4.376 4.556 0.022 0.000 0.297 92 H C 2.192 177.495 175.328 -0.041 0.000 1.115 92 H CA 1.978 58.007 56.048 -0.032 0.000 1.277 92 H CB -0.871 28.896 29.762 0.008 0.000 1.372 92 H HN 0.488 nan 8.280 nan 0.000 0.516 93 C N -0.570 118.672 119.300 -0.097 0.000 2.518 93 C HA 0.059 4.532 4.460 0.021 0.000 0.283 93 C C 1.991 176.855 174.990 -0.209 0.000 1.351 93 C CA 0.111 58.953 59.018 -0.293 0.000 1.745 93 C CB 0.112 27.355 27.740 -0.828 0.000 2.107 93 C HN 0.522 nan 8.230 nan 0.000 0.502 94 D N 0.637 120.878 120.400 -0.265 0.000 2.369 94 D HA 0.003 4.655 4.640 0.021 0.000 0.231 94 D C 2.136 178.083 176.300 -0.590 0.000 0.967 94 D CA 1.020 54.842 54.000 -0.296 0.000 0.905 94 D CB -0.167 40.545 40.800 -0.147 0.000 1.044 94 D HN 0.217 nan 8.370 nan 0.000 0.487 95 K N -0.042 120.124 120.400 -0.389 0.000 2.348 95 K HA 0.257 4.589 4.320 0.021 0.000 0.194 95 K C 1.688 178.120 176.600 -0.279 0.000 1.052 95 K CA 0.377 56.502 56.287 -0.271 0.000 1.004 95 K CB 0.197 32.614 32.500 -0.138 0.000 0.873 95 K HN 0.057 nan 8.250 nan 0.000 0.523 96 L N -0.846 120.188 121.223 -0.316 0.000 2.286 96 L HA 0.106 4.459 4.340 0.021 0.000 0.203 96 L C -0.142 176.755 176.870 0.045 0.000 1.068 96 L CA 0.178 54.921 54.840 -0.162 0.000 0.811 96 L CB -0.102 41.819 42.059 -0.230 0.000 0.989 96 L HN 0.344 nan 8.230 nan 0.000 0.467 97 H N -0.424 118.725 119.070 0.131 0.000 2.904 97 H HA -0.084 4.484 4.556 0.020 0.000 0.333 97 H C -0.550 174.929 175.328 0.251 0.000 1.271 97 H CA -0.024 56.157 56.048 0.222 0.000 1.183 97 H CB -2.064 27.811 29.762 0.189 0.000 1.519 97 H HN 0.003 nan 8.280 nan 0.000 0.441 98 V N 1.678 121.746 119.914 0.256 0.000 2.432 98 V HA 0.074 4.207 4.120 0.021 0.000 0.275 98 V C 1.015 177.148 176.094 0.065 0.000 1.043 98 V CA -0.370 61.956 62.300 0.042 0.000 0.925 98 V CB 1.936 33.724 31.823 -0.058 0.000 0.985 98 V HN 0.404 nan 8.190 nan 0.000 0.466 99 D N 6.878 127.284 120.400 0.009 0.000 2.345 99 D HA 0.170 4.823 4.640 0.021 0.000 0.247 99 D C -1.742 174.311 176.300 -0.412 0.000 1.108 99 D CA -1.639 52.279 54.000 -0.136 0.000 0.894 99 D CB 2.345 43.090 40.800 -0.091 0.000 1.203 99 D HN 0.194 nan 8.370 nan 0.000 0.430 100 P HA -0.141 nan 4.420 nan 0.000 0.218 100 P C 1.019 177.960 177.300 -0.600 0.000 1.148 100 P CA 0.961 63.522 63.100 -0.899 0.000 0.822 100 P CB 0.247 31.777 31.700 -0.282 0.000 0.784 101 E N 0.979 121.001 120.200 -0.296 0.000 2.169 101 E HA -0.261 4.102 4.350 0.021 0.000 0.202 101 E C 1.397 177.901 176.600 -0.161 0.000 1.016 101 E CA 2.122 58.422 56.400 -0.166 0.000 0.817 101 E CB -1.240 28.391 29.700 -0.114 0.000 0.736 101 E HN 0.359 nan 8.360 nan 0.000 0.462 102 N N -0.805 117.767 118.700 -0.212 0.000 2.244 102 N HA -0.115 4.637 4.740 0.021 0.000 0.183 102 N C 1.390 176.894 175.510 -0.010 0.000 1.016 102 N CA 1.198 54.186 53.050 -0.103 0.000 0.866 102 N CB -0.323 38.175 38.487 0.017 0.000 0.980 102 N HN 0.131 nan 8.380 nan 0.000 0.430 103 F N 1.838 121.790 119.950 0.004 0.000 2.087 103 F HA -0.238 4.302 4.527 0.020 0.000 0.299 103 F C 2.324 178.122 175.800 -0.004 0.000 1.100 103 F CA 0.882 58.873 58.000 -0.015 0.000 1.226 103 F CB -1.218 37.762 39.000 -0.033 0.000 0.983 103 F HN 0.077 nan 8.300 nan 0.000 0.479 104 K N 0.740 121.224 120.400 0.140 0.000 2.059 104 K HA -0.208 4.125 4.320 0.021 0.000 0.212 104 K C 2.015 178.647 176.600 0.055 0.000 1.050 104 K CA 1.814 58.151 56.287 0.084 0.000 0.927 104 K CB -0.401 32.121 32.500 0.036 0.000 0.714 104 K HN 0.342 nan 8.250 nan 0.000 0.447 105 L N 0.199 121.416 121.223 -0.010 0.000 2.127 105 L HA -0.092 4.260 4.340 0.021 0.000 0.203 105 L C 2.473 179.345 176.870 0.004 0.000 1.080 105 L CA 0.162 54.950 54.840 -0.086 0.000 0.768 105 L CB -0.397 41.452 42.059 -0.350 0.000 0.924 105 L HN 0.225 nan 8.230 nan 0.000 0.444 106 L N 0.674 121.924 121.223 0.046 0.000 2.043 106 L HA -0.152 4.201 4.340 0.021 0.000 0.212 106 L C 2.397 179.312 176.870 0.074 0.000 1.075 106 L CA 2.192 57.075 54.840 0.071 0.000 0.752 106 L CB -1.200 40.913 42.059 0.091 0.000 0.891 106 L HN 0.189 nan 8.230 nan 0.000 0.432 107 G N -1.072 107.793 108.800 0.109 0.000 2.476 107 G HA2 -0.364 3.608 3.960 0.021 0.000 0.218 107 G HA3 -0.364 3.608 3.960 0.021 0.000 0.218 107 G C 1.422 176.394 174.900 0.120 0.000 1.164 107 G CA 1.149 46.329 45.100 0.133 0.000 0.768 107 G HN 0.589 nan 8.290 nan 0.000 0.560 108 N N -0.037 118.728 118.700 0.108 0.000 2.289 108 N HA -0.075 4.678 4.740 0.021 0.000 0.184 108 N C 2.223 177.790 175.510 0.094 0.000 1.016 108 N CA 1.079 54.196 53.050 0.111 0.000 0.872 108 N CB -0.002 38.552 38.487 0.110 0.000 0.973 108 N HN 0.333 nan 8.380 nan 0.000 0.433 109 V N -0.495 119.468 119.914 0.082 0.000 2.649 109 V HA 0.018 4.150 4.120 0.021 0.000 0.248 109 V C 1.764 177.857 176.094 -0.001 0.000 1.054 109 V CA 0.800 63.131 62.300 0.052 0.000 1.073 109 V CB -0.469 31.397 31.823 0.071 0.000 0.699 109 V HN 0.293 nan 8.190 nan 0.000 0.463 110 L N 0.109 121.325 121.223 -0.012 0.000 2.021 110 L HA -0.184 4.169 4.340 0.021 0.000 0.215 110 L C 2.661 179.504 176.870 -0.044 0.000 1.074 110 L CA 2.561 57.369 54.840 -0.054 0.000 0.760 110 L CB -0.373 41.636 42.059 -0.084 0.000 0.889 110 L HN 0.349 nan 8.230 nan 0.000 0.433 111 V N -0.462 119.472 119.914 0.033 0.000 2.287 111 V HA -0.391 3.742 4.120 0.021 0.000 0.248 111 V C 2.697 178.746 176.094 -0.074 0.000 1.053 111 V CA 2.031 64.364 62.300 0.055 0.000 1.027 111 V CB -0.702 31.249 31.823 0.214 0.000 0.646 111 V HN 0.616 nan 8.190 nan 0.000 0.447 112 C N -0.705 118.585 119.300 -0.017 0.000 2.367 112 C HA -0.199 4.273 4.460 0.021 0.000 0.276 112 C C 2.723 177.647 174.990 -0.110 0.000 1.195 112 C CA 1.265 60.253 59.018 -0.050 0.000 1.756 112 C CB -1.183 26.543 27.740 -0.023 0.000 2.046 112 C HN 0.438 nan 8.230 nan 0.000 0.453 113 V N 0.524 120.374 119.914 -0.107 0.000 2.427 113 V HA -0.170 3.963 4.120 0.021 0.000 0.248 113 V C 2.360 178.406 176.094 -0.080 0.000 1.051 113 V CA 1.628 63.892 62.300 -0.060 0.000 1.048 113 V CB -0.538 31.247 31.823 -0.064 0.000 0.666 113 V HN 0.553 nan 8.190 nan 0.000 0.456 114 L N -0.095 120.967 121.223 -0.269 0.000 2.017 114 L HA -0.181 4.171 4.340 0.021 0.000 0.208 114 L C 2.737 179.275 176.870 -0.554 0.000 1.073 114 L CA 1.731 56.311 54.840 -0.434 0.000 0.745 114 L CB -0.810 40.865 42.059 -0.641 0.000 0.894 114 L HN 0.381 nan 8.230 nan 0.000 0.432 115 A N -1.048 121.325 122.820 -0.746 0.000 1.940 115 A HA -0.286 4.046 4.320 0.021 0.000 0.219 115 A C 2.262 179.752 177.584 -0.157 0.000 1.176 115 A CA 1.804 53.524 52.037 -0.528 0.000 0.631 115 A CB -0.943 17.919 19.000 -0.230 0.000 0.814 115 A HN 0.575 nan 8.150 nan 0.000 0.446 116 H N -1.893 117.030 119.070 -0.245 0.000 2.428 116 H HA -0.115 4.453 4.556 0.020 0.000 0.296 116 H C 1.937 177.069 175.328 -0.327 0.000 1.062 116 H CA 1.821 57.727 56.048 -0.237 0.000 1.350 116 H CB -0.022 29.582 29.762 -0.263 0.000 1.403 116 H HN 0.696 nan 8.280 nan 0.000 0.533 117 H N -1.117 117.683 119.070 -0.450 0.000 2.372 117 H HA 0.028 4.596 4.556 0.020 0.000 0.301 117 H C 1.425 176.357 175.328 -0.660 0.000 1.065 117 H CA 1.585 57.221 56.048 -0.686 0.000 1.364 117 H CB 0.124 29.381 29.762 -0.843 0.000 1.406 117 H HN 0.260 nan 8.280 nan 0.000 0.521 118 F N -0.379 119.539 119.950 -0.054 0.000 2.749 118 F HA 0.150 4.689 4.527 0.019 0.000 0.300 118 F C 1.980 177.797 175.800 0.028 0.000 1.103 118 F CA 0.059 58.062 58.000 0.004 0.000 1.342 118 F CB 0.330 39.368 39.000 0.065 0.000 1.098 118 F HN 0.306 nan 8.300 nan 0.000 0.586 119 G N 1.375 110.245 108.800 0.116 0.000 2.690 119 G HA2 -0.418 3.555 3.960 0.021 0.000 0.334 119 G HA3 -0.418 3.555 3.960 0.021 0.000 0.334 119 G C 1.398 176.400 174.900 0.170 0.000 1.250 119 G CA 0.781 45.934 45.100 0.088 0.000 0.994 119 G HN 0.197 nan 8.290 nan 0.000 0.549 120 K N 1.655 122.137 120.400 0.136 0.000 2.365 120 K HA 0.013 4.346 4.320 0.021 0.000 0.199 120 K C 2.335 179.024 176.600 0.150 0.000 1.045 120 K CA 1.505 57.870 56.287 0.129 0.000 0.962 120 K CB -0.157 32.394 32.500 0.086 0.000 0.759 120 K HN 0.783 nan 8.250 nan 0.000 0.469 121 E N -0.162 120.149 120.200 0.184 0.000 2.347 121 E HA -0.092 4.271 4.350 0.021 0.000 0.196 121 E C 0.449 177.170 176.600 0.200 0.000 1.008 121 E CA 0.092 56.582 56.400 0.149 0.000 0.852 121 E CB -0.148 29.620 29.700 0.114 0.000 0.783 121 E HN 0.067 nan 8.360 nan 0.000 0.505 122 F N 3.233 123.251 119.950 0.114 0.000 2.798 122 F HA -0.005 4.534 4.527 0.019 0.000 0.324 122 F C 0.556 176.413 175.800 0.095 0.000 1.210 122 F CA -0.284 57.788 58.000 0.119 0.000 1.379 122 F CB -1.025 38.072 39.000 0.162 0.000 1.368 122 F HN -0.200 nan 8.300 nan 0.000 0.565 123 T N -0.014 114.536 114.554 -0.006 0.000 2.934 123 T HA -0.033 4.330 4.350 0.021 0.000 0.321 123 T C -1.357 173.265 174.700 -0.129 0.000 1.080 123 T CA -1.153 60.920 62.100 -0.046 0.000 1.132 123 T CB 0.694 69.549 68.868 -0.023 0.000 1.039 123 T HN 0.093 nan 8.240 nan 0.000 0.543 124 P HA -0.218 nan 4.420 nan 0.000 0.217 124 P C 1.666 178.918 177.300 -0.079 0.000 1.162 124 P CA 1.451 64.515 63.100 -0.060 0.000 0.901 124 P CB -0.082 31.608 31.700 -0.016 0.000 0.793 125 Q N -0.433 119.333 119.800 -0.057 0.000 1.964 125 Q HA -0.240 4.113 4.340 0.021 0.000 0.239 125 Q C 2.045 177.987 176.000 -0.096 0.000 1.066 125 Q CA 2.572 58.339 55.803 -0.060 0.000 0.907 125 Q CB -2.225 26.490 28.738 -0.039 0.000 1.030 125 Q HN 0.077 nan 8.270 nan 0.000 0.435 126 V N 0.650 120.483 119.914 -0.135 0.000 2.370 126 V HA -0.355 3.777 4.120 0.021 0.000 0.252 126 V C 2.361 178.287 176.094 -0.279 0.000 1.068 126 V CA 2.470 64.662 62.300 -0.179 0.000 1.061 126 V CB -1.087 30.616 31.823 -0.200 0.000 0.656 126 V HN 0.557 nan 8.190 nan 0.000 0.455 127 Q N 0.580 120.089 119.800 -0.485 0.000 2.245 127 Q HA -0.048 4.304 4.340 0.021 0.000 0.201 127 Q C 2.158 178.154 176.000 -0.008 0.000 0.955 127 Q CA 1.381 56.929 55.803 -0.425 0.000 0.870 127 Q CB -0.286 28.221 28.738 -0.384 0.000 0.945 127 Q HN 0.568 nan 8.270 nan 0.000 0.461 128 A N 1.213 124.010 122.820 -0.038 0.000 1.902 128 A HA -0.080 4.253 4.320 0.021 0.000 0.217 128 A C 2.346 179.935 177.584 0.008 0.000 1.181 128 A CA 1.650 53.689 52.037 0.004 0.000 0.623 128 A CB -0.970 18.024 19.000 -0.010 0.000 0.818 128 A HN 0.589 nan 8.150 nan 0.000 0.443 129 A N -1.574 121.236 122.820 -0.016 0.000 1.898 129 A HA -0.043 4.289 4.320 0.021 0.000 0.216 129 A C 2.070 179.617 177.584 -0.061 0.000 1.181 129 A CA 1.450 53.439 52.037 -0.080 0.000 0.620 129 A CB -0.753 18.156 19.000 -0.151 0.000 0.819 129 A HN 0.583 nan 8.150 nan 0.000 0.442 130 Y N 0.211 120.534 120.300 0.039 0.000 2.373 130 Y HA -0.152 4.409 4.550 0.018 0.000 0.293 130 Y C 2.723 178.691 175.900 0.114 0.000 1.129 130 Y CA 1.356 59.531 58.100 0.126 0.000 1.226 130 Y CB -0.026 38.602 38.460 0.280 0.000 1.000 130 Y HN 0.317 nan 8.280 nan 0.000 0.549 131 Q N 0.521 120.463 119.800 0.236 0.000 2.234 131 Q HA -0.205 4.148 4.340 0.021 0.000 0.206 131 Q C 1.871 177.923 176.000 0.086 0.000 0.980 131 Q CA 1.297 57.197 55.803 0.161 0.000 0.869 131 Q CB -0.162 28.646 28.738 0.116 0.000 0.912 131 Q HN 0.541 nan 8.270 nan 0.000 0.436 132 K N -0.128 120.286 120.400 0.024 0.000 2.021 132 K HA -0.041 4.291 4.320 0.021 0.000 0.205 132 K C 2.236 178.793 176.600 -0.072 0.000 1.047 132 K CA 0.816 57.061 56.287 -0.069 0.000 0.943 132 K CB 0.018 32.430 32.500 -0.146 0.000 0.725 132 K HN -0.038 nan 8.250 nan 0.000 0.439 133 V N 1.303 121.176 119.914 -0.068 0.000 2.255 133 V HA -0.254 3.878 4.120 0.021 0.000 0.247 133 V C 2.338 178.403 176.094 -0.050 0.000 1.051 133 V CA 1.538 63.773 62.300 -0.108 0.000 1.018 133 V CB -0.329 31.417 31.823 -0.128 0.000 0.641 133 V HN 0.113 nan 8.190 nan 0.000 0.445 134 V N 0.221 120.219 119.914 0.139 0.000 2.250 134 V HA -0.389 3.743 4.120 0.021 0.000 0.253 134 V C 2.674 178.813 176.094 0.074 0.000 1.065 134 V CA 2.557 64.976 62.300 0.198 0.000 1.039 134 V CB -1.098 30.895 31.823 0.284 0.000 0.647 134 V HN 0.612 nan 8.190 nan 0.000 0.446 135 A N -0.211 122.637 122.820 0.048 0.000 1.930 135 A HA -0.050 4.283 4.320 0.021 0.000 0.217 135 A C 2.412 179.988 177.584 -0.013 0.000 1.175 135 A CA 1.828 53.881 52.037 0.026 0.000 0.627 135 A CB -1.216 17.796 19.000 0.020 0.000 0.815 135 A HN 0.571 nan 8.150 nan 0.000 0.443 136 G N -0.118 108.647 108.800 -0.058 0.000 2.491 136 G HA2 -0.229 3.744 3.960 0.021 0.000 0.218 136 G HA3 -0.229 3.744 3.960 0.021 0.000 0.218 136 G C 1.540 176.358 174.900 -0.137 0.000 1.180 136 G CA 1.604 46.652 45.100 -0.087 0.000 0.774 136 G HN 0.345 nan 8.290 nan 0.000 0.562 137 V N 1.704 121.483 119.914 -0.225 0.000 2.261 137 V HA -0.139 3.993 4.120 0.021 0.000 0.246 137 V C 3.366 179.232 176.094 -0.381 0.000 1.047 137 V CA 2.130 64.154 62.300 -0.459 0.000 1.015 137 V CB -1.187 30.302 31.823 -0.558 0.000 0.642 137 V HN 0.520 nan 8.190 nan 0.000 0.446 138 A N 0.811 123.547 122.820 -0.140 0.000 1.884 138 A HA -0.364 3.969 4.320 0.021 0.000 0.219 138 A C 2.012 179.672 177.584 0.127 0.000 1.197 138 A CA 2.738 54.797 52.037 0.037 0.000 0.637 138 A CB -1.142 17.958 19.000 0.167 0.000 0.827 138 A HN 0.719 nan 8.150 nan 0.000 0.450 139 N N 0.202 118.964 118.700 0.103 0.000 2.094 139 N HA -0.141 4.612 4.740 0.021 0.000 0.191 139 N C 1.881 177.459 175.510 0.113 0.000 1.023 139 N CA 1.615 54.759 53.050 0.157 0.000 0.857 139 N CB -0.327 38.234 38.487 0.123 0.000 1.013 139 N HN 0.545 nan 8.380 nan 0.000 0.426 140 A N 1.018 123.825 122.820 -0.023 0.000 1.898 140 A HA -0.047 4.286 4.320 0.021 0.000 0.216 140 A C 2.139 179.727 177.584 0.006 0.000 1.181 140 A CA 0.960 52.995 52.037 -0.004 0.000 0.620 140 A CB -0.749 18.240 19.000 -0.018 0.000 0.819 140 A HN 0.199 nan 8.150 nan 0.000 0.442 141 L N -0.797 120.304 121.223 -0.204 0.000 2.187 141 L HA -0.217 4.135 4.340 0.021 0.000 0.213 141 L C 2.931 179.787 176.870 -0.024 0.000 1.100 141 L CA 0.981 55.655 54.840 -0.276 0.000 0.765 141 L CB -0.392 41.181 42.059 -0.811 0.000 0.904 141 L HN 0.463 nan 8.230 nan 0.000 0.437 142 A N -1.172 121.752 122.820 0.173 0.000 1.970 142 A HA -0.214 4.119 4.320 0.021 0.000 0.216 142 A C 1.946 179.422 177.584 -0.180 0.000 1.170 142 A CA 1.105 53.272 52.037 0.217 0.000 0.645 142 A CB -0.616 18.557 19.000 0.289 0.000 0.816 142 A HN 0.505 nan 8.150 nan 0.000 0.447 143 H N 0.864 119.867 119.070 -0.111 0.000 2.277 143 H HA -0.263 4.306 4.556 0.020 0.000 0.281 143 H C 1.310 176.570 175.328 -0.114 0.000 1.125 143 H CA 2.532 58.546 56.048 -0.056 0.000 1.165 143 H CB -0.357 29.420 29.762 0.025 0.000 1.364 143 H HN 0.290 nan 8.280 nan 0.000 0.489 144 K N -0.372 119.721 120.400 -0.510 0.000 2.703 144 K HA -0.109 4.223 4.320 0.021 0.000 0.197 144 K C 0.162 176.502 176.600 -0.434 0.000 1.016 144 K CA 0.731 56.711 56.287 -0.512 0.000 0.981 144 K CB -0.306 31.973 32.500 -0.369 0.000 0.805 144 K HN 0.538 nan 8.250 nan 0.000 0.490 145 Y N -1.992 118.108 120.300 -0.333 0.000 2.610 145 Y HA 0.191 4.754 4.550 0.021 0.000 0.254 145 Y C 0.213 176.055 175.900 -0.096 0.000 1.110 145 Y CA -0.697 57.265 58.100 -0.229 0.000 1.238 145 Y CB 0.344 38.639 38.460 -0.274 0.000 1.322 145 Y HN 0.015 nan 8.280 nan 0.000 0.547 146 H N 0.000 119.127 119.070 0.095 0.000 2.539 146 H HA 0.000 4.569 4.556 0.021 0.000 0.296 146 H CA 0.000 56.089 56.048 0.068 0.000 1.023 146 H CB 0.000 29.828 29.762 0.111 0.000 1.292 146 H HN 0.000 nan 8.280 nan 0.000 0.496