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 2rb1_1_X DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.724 176.300 -0.959 0.000 1.140 1 M CA 0.000 54.764 55.300 -0.893 0.000 0.988 1 M CB 0.000 31.744 32.600 -1.426 0.000 1.302 2 N N 2.009 120.238 118.700 -0.785 0.000 3.106 2 N HA 0.480 5.219 4.740 -0.002 0.000 0.253 2 N C -0.137 175.215 175.510 -0.264 0.000 1.506 2 N CA -0.720 52.109 53.050 -0.369 0.000 0.876 2 N CB 0.221 38.664 38.487 -0.074 0.000 1.452 2 N HN 0.558 nan 8.380 nan 0.000 0.542 3 I N -0.384 120.166 120.570 -0.032 0.000 2.361 3 I HA 0.045 4.214 4.170 -0.002 0.000 0.251 3 I C 1.046 177.040 176.117 -0.204 0.000 1.133 3 I CA 1.325 62.559 61.300 -0.110 0.000 1.413 3 I CB -0.524 37.380 38.000 -0.160 0.000 1.073 3 I HN 0.592 nan 8.210 nan 0.000 0.424 4 F N 0.988 120.872 119.950 -0.110 0.000 2.113 4 F HA -0.146 4.379 4.527 -0.004 0.000 0.297 4 F C 2.495 178.342 175.800 0.079 0.000 1.103 4 F CA 1.800 59.791 58.000 -0.015 0.000 1.248 4 F CB -0.703 38.269 39.000 -0.047 0.000 0.999 4 F HN 0.088 nan 8.300 nan 0.000 0.475 5 E N -0.109 120.155 120.200 0.106 0.000 2.110 5 E HA -0.253 4.095 4.350 -0.002 0.000 0.193 5 E C 2.176 178.712 176.600 -0.107 0.000 0.988 5 E CA 1.270 57.655 56.400 -0.024 0.000 0.804 5 E CB -0.287 29.328 29.700 -0.143 0.000 0.745 5 E HN 0.448 nan 8.360 nan 0.000 0.458 6 M N 0.740 120.200 119.600 -0.234 0.000 2.077 6 M HA -0.167 4.312 4.480 -0.002 0.000 0.261 6 M C 2.152 178.362 176.300 -0.150 0.000 1.070 6 M CA 1.499 56.577 55.300 -0.370 0.000 1.125 6 M CB 0.000 32.335 32.600 -0.441 0.000 1.339 6 M HN 0.115 nan 8.290 nan 0.000 0.409 7 L N -0.106 121.059 121.223 -0.096 0.000 2.131 7 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 7 L C 2.635 179.435 176.870 -0.117 0.000 1.092 7 L CA 0.996 55.772 54.840 -0.107 0.000 0.759 7 L CB -0.603 41.337 42.059 -0.199 0.000 0.903 7 L HN 0.345 nan 8.230 nan 0.000 0.435 8 R N 0.920 121.380 120.500 -0.066 0.000 2.081 8 R HA -0.143 4.196 4.340 -0.002 0.000 0.235 8 R C 1.999 178.252 176.300 -0.079 0.000 1.131 8 R CA 1.653 57.655 56.100 -0.163 0.000 0.960 8 R CB -0.592 29.665 30.300 -0.071 0.000 0.856 8 R HN 0.265 nan 8.270 nan 0.000 0.436 9 I N 0.563 121.129 120.570 -0.007 0.000 2.179 9 I HA -0.262 3.907 4.170 -0.002 0.000 0.242 9 I C 1.460 177.617 176.117 0.066 0.000 1.088 9 I CA 1.715 63.048 61.300 0.055 0.000 1.357 9 I CB -0.315 37.782 38.000 0.162 0.000 1.051 9 I HN 0.192 nan 8.210 nan 0.000 0.409 10 D N 0.178 120.633 120.400 0.093 0.000 2.224 10 D HA -0.112 4.527 4.640 -0.002 0.000 0.205 10 D C 2.052 178.393 176.300 0.069 0.000 0.965 10 D CA 0.978 55.043 54.000 0.109 0.000 0.852 10 D CB -0.022 40.873 40.800 0.159 0.000 0.947 10 D HN 0.331 nan 8.370 nan 0.000 0.494 11 E N -0.118 120.092 120.200 0.017 0.000 2.389 11 E HA 0.225 4.574 4.350 -0.002 0.000 0.199 11 E C 1.337 177.948 176.600 0.017 0.000 0.978 11 E CA 0.432 56.859 56.400 0.046 0.000 0.912 11 E CB 0.769 30.482 29.700 0.022 0.000 0.907 11 E HN 0.172 nan 8.360 nan 0.000 0.494 12 G N 1.614 110.386 108.800 -0.046 0.000 2.750 12 G HA2 -0.224 3.735 3.960 -0.002 0.000 0.228 12 G HA3 -0.224 3.735 3.960 -0.002 0.000 0.228 12 G C -0.899 173.943 174.900 -0.097 0.000 1.367 12 G CA -0.076 44.979 45.100 -0.074 0.000 0.871 12 G HN 0.188 nan 8.290 nan 0.000 0.560 13 L N -0.335 120.828 121.223 -0.101 0.000 2.476 13 L HA 0.922 5.261 4.340 -0.002 0.000 0.269 13 L C -0.448 176.369 176.870 -0.089 0.000 0.965 13 L CA -0.735 54.057 54.840 -0.080 0.000 0.845 13 L CB 2.019 44.034 42.059 -0.074 0.000 1.259 13 L HN 1.181 nan 8.230 nan 0.000 0.403 14 R N 4.164 124.634 120.500 -0.050 0.000 2.538 14 R HA 0.580 4.919 4.340 -0.002 0.000 0.292 14 R C -0.880 175.461 176.300 0.068 0.000 1.008 14 R CA -0.475 55.590 56.100 -0.058 0.000 0.896 14 R CB 1.239 31.367 30.300 -0.286 0.000 1.187 14 R HN 0.781 nan 8.270 nan 0.000 0.440 15 L N 2.618 123.869 121.223 0.047 0.000 2.592 15 L HA 0.325 4.664 4.340 -0.002 0.000 0.227 15 L C 0.073 176.992 176.870 0.082 0.000 1.127 15 L CA 0.357 55.234 54.840 0.063 0.000 0.884 15 L CB -0.054 42.025 42.059 0.033 0.000 1.065 15 L HN 0.439 nan 8.230 nan 0.000 0.457 16 K N 0.357 120.822 120.400 0.109 0.000 2.267 16 K HA 0.497 4.816 4.320 -0.002 0.000 0.246 16 K C -0.370 176.354 176.600 0.206 0.000 0.954 16 K CA -0.924 55.435 56.287 0.119 0.000 0.824 16 K CB 2.612 35.165 32.500 0.088 0.000 1.167 16 K HN -0.123 nan 8.250 nan 0.000 0.431 17 I N 3.221 123.887 120.570 0.159 0.000 2.826 17 I HA -0.123 4.046 4.170 -0.002 0.000 0.295 17 I C -0.202 176.091 176.117 0.293 0.000 1.213 17 I CA 0.520 61.926 61.300 0.178 0.000 1.436 17 I CB -0.366 37.673 38.000 0.065 0.000 1.348 17 I HN 0.565 nan 8.210 nan 0.000 0.570 18 Y N 4.374 124.776 120.300 0.171 0.000 2.677 18 Y HA 0.649 5.199 4.550 -0.000 0.000 0.334 18 Y C -1.227 174.777 175.900 0.173 0.000 1.154 18 Y CA -1.703 56.491 58.100 0.157 0.000 1.070 18 Y CB 0.915 39.430 38.460 0.092 0.000 1.294 18 Y HN 0.263 nan 8.280 nan 0.000 0.475 19 K N 2.294 122.766 120.400 0.120 0.000 2.183 19 K HA 0.224 4.543 4.320 -0.002 0.000 0.274 19 K C -0.807 175.796 176.600 0.004 0.000 1.009 19 K CA -0.827 55.404 56.287 -0.093 0.000 0.888 19 K CB 1.029 33.442 32.500 -0.144 0.000 1.078 19 K HN 0.813 nan 8.250 nan 0.000 0.459 20 D N 1.019 121.350 120.400 -0.115 0.000 2.356 20 D HA -0.027 4.612 4.640 -0.002 0.000 0.258 20 D C 0.647 176.960 176.300 0.022 0.000 1.279 20 D CA -0.183 53.843 54.000 0.042 0.000 1.016 20 D CB 0.068 40.883 40.800 0.024 0.000 1.107 20 D HN 0.424 nan 8.370 nan 0.000 0.544 21 T N -0.904 113.678 114.554 0.046 0.000 2.962 21 T HA -0.083 4.266 4.350 -0.002 0.000 0.270 21 T C 1.058 175.710 174.700 -0.080 0.000 1.088 21 T CA 0.876 62.978 62.100 0.004 0.000 1.127 21 T CB -0.090 68.799 68.868 0.034 0.000 0.883 21 T HN 0.406 nan 8.240 nan 0.000 0.493 22 E N 0.458 120.565 120.200 -0.155 0.000 2.479 22 E HA 0.215 4.564 4.350 -0.002 0.000 0.193 22 E C 1.605 177.815 176.600 -0.650 0.000 1.049 22 E CA 0.323 56.503 56.400 -0.366 0.000 0.870 22 E CB 0.062 29.527 29.700 -0.391 0.000 0.944 22 E HN 0.603 nan 8.360 nan 0.000 0.492 23 G N 1.210 109.748 108.800 -0.437 0.000 2.143 23 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.249 23 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.249 23 G C -0.317 174.318 174.900 -0.440 0.000 0.981 23 G CA -0.018 44.839 45.100 -0.404 0.000 0.665 23 G HN 0.136 nan 8.290 nan 0.000 0.528 24 Y N -0.126 120.048 120.300 -0.209 0.000 2.323 24 Y HA 0.617 5.166 4.550 -0.002 0.000 0.331 24 Y C 0.818 176.548 175.900 -0.283 0.000 1.092 24 Y CA -2.107 55.843 58.100 -0.250 0.000 1.150 24 Y CB 0.411 38.790 38.460 -0.134 0.000 1.200 24 Y HN 0.176 nan 8.280 nan 0.000 0.472 25 Y N 1.499 121.838 120.300 0.066 0.000 2.717 25 Y HA 0.245 4.794 4.550 -0.002 0.000 0.330 25 Y C 0.739 176.557 175.900 -0.136 0.000 1.217 25 Y CA 0.384 58.449 58.100 -0.058 0.000 1.506 25 Y CB 0.152 38.600 38.460 -0.020 0.000 1.268 25 Y HN 0.503 nan 8.280 nan 0.000 0.561 26 T N 4.533 119.011 114.554 -0.127 0.000 2.868 26 T HA 0.683 5.031 4.350 -0.002 0.000 0.306 26 T C -1.239 173.317 174.700 -0.240 0.000 1.224 26 T CA -0.700 61.228 62.100 -0.288 0.000 1.012 26 T CB 1.930 70.454 68.868 -0.574 0.000 1.221 26 T HN 0.538 nan 8.240 nan 0.000 0.499 27 I N -0.145 120.450 120.570 0.042 0.000 3.102 27 I HA 0.594 4.763 4.170 -0.002 0.000 0.310 27 I C 0.635 176.935 176.117 0.306 0.000 1.246 27 I CA 0.290 61.730 61.300 0.233 0.000 0.979 27 I CB 1.713 39.819 38.000 0.178 0.000 1.267 27 I HN 0.909 nan 8.210 nan 0.000 0.451 28 G N 4.333 113.300 108.800 0.278 0.000 2.536 28 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.280 28 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.280 28 G C -0.143 174.849 174.900 0.153 0.000 1.152 28 G CA 0.296 45.504 45.100 0.180 0.000 0.970 28 G HN 0.716 nan 8.290 nan 0.000 0.549 29 I N 2.657 123.275 120.570 0.079 0.000 2.318 29 I HA 0.470 4.639 4.170 -0.002 0.000 0.285 29 I C 1.418 177.633 176.117 0.164 0.000 1.127 29 I CA 0.625 61.874 61.300 -0.086 0.000 1.243 29 I CB 0.227 37.815 38.000 -0.688 0.000 1.498 29 I HN 1.763 nan 8.210 nan 0.000 0.535 30 G N 3.209 112.183 108.800 0.289 0.000 2.283 30 G HA2 -0.347 3.612 3.960 -0.002 0.000 0.280 30 G HA3 -0.347 3.612 3.960 -0.002 0.000 0.280 30 G C 0.147 175.250 174.900 0.338 0.000 1.029 30 G CA 0.143 45.481 45.100 0.397 0.000 0.840 30 G HN 0.804 nan 8.290 nan 0.000 0.505 31 H N -0.388 118.798 119.070 0.194 0.000 2.911 31 H HA 0.500 5.054 4.556 -0.002 0.000 0.273 31 H C 0.679 176.018 175.328 0.017 0.000 1.157 31 H CA -0.934 55.172 56.048 0.096 0.000 1.402 31 H CB 0.315 30.146 29.762 0.115 0.000 1.463 31 H HN 0.322 nan 8.280 nan 0.000 0.475 32 L N 5.787 126.772 121.223 -0.396 0.000 2.534 32 L HA 0.030 4.369 4.340 -0.002 0.000 0.271 32 L C -0.034 176.614 176.870 -0.370 0.000 1.178 32 L CA 0.549 55.209 54.840 -0.300 0.000 0.907 32 L CB 0.122 42.033 42.059 -0.247 0.000 1.164 32 L HN 0.863 nan 8.230 nan 0.000 0.482 33 L N 3.235 124.382 121.223 -0.127 0.000 2.168 33 L HA 0.204 4.542 4.340 -0.002 0.000 0.203 33 L C 0.861 177.705 176.870 -0.043 0.000 1.078 33 L CA 0.892 55.717 54.840 -0.025 0.000 0.780 33 L CB -0.082 42.019 42.059 0.071 0.000 0.939 33 L HN 0.820 nan 8.230 nan 0.000 0.451 34 T N -2.116 112.413 114.554 -0.041 0.000 2.831 34 T HA 0.161 4.510 4.350 -0.002 0.000 0.333 34 T C -0.552 174.063 174.700 -0.142 0.000 1.684 34 T CA -0.670 61.388 62.100 -0.070 0.000 1.049 34 T CB 1.288 70.158 68.868 0.004 0.000 1.518 34 T HN -0.012 nan 8.240 nan 0.000 0.491 35 K N 1.039 121.266 120.400 -0.289 0.000 2.404 35 K HA 0.208 4.527 4.320 -0.002 0.000 0.194 35 K C 0.829 177.348 176.600 -0.135 0.000 1.023 35 K CA -0.090 55.870 56.287 -0.545 0.000 1.094 35 K CB 0.361 32.354 32.500 -0.845 0.000 0.841 35 K HN 0.445 nan 8.250 nan 0.000 0.523 36 S N 2.546 118.237 115.700 -0.016 0.000 2.549 36 S HA 0.063 4.532 4.470 -0.002 0.000 0.286 36 S C -1.395 173.309 174.600 0.174 0.000 1.314 36 S CA -1.336 56.905 58.200 0.070 0.000 1.062 36 S CB 0.665 63.902 63.200 0.062 0.000 0.865 36 S HN 0.067 nan 8.310 nan 0.000 0.498 37 P HA 0.015 nan 4.420 nan 0.000 0.242 37 P C 0.159 177.638 177.300 0.299 0.000 1.197 37 P CA 0.193 63.404 63.100 0.186 0.000 0.765 37 P CB -0.068 31.696 31.700 0.107 0.000 0.936 38 S N 0.512 116.345 115.700 0.222 0.000 2.422 38 S HA 0.141 4.609 4.470 -0.002 0.000 0.283 38 S C 1.141 175.761 174.600 0.035 0.000 1.163 38 S CA -0.735 57.544 58.200 0.130 0.000 1.054 38 S CB -0.143 63.092 63.200 0.058 0.000 0.967 38 S HN -0.116 nan 8.310 nan 0.000 0.499 39 L N 6.319 127.484 121.223 -0.096 0.000 2.042 39 L HA -0.063 4.275 4.340 -0.002 0.000 0.210 39 L C 1.938 178.639 176.870 -0.282 0.000 1.076 39 L CA 1.919 56.466 54.840 -0.488 0.000 0.749 39 L CB -0.868 40.977 42.059 -0.357 0.000 0.893 39 L HN 0.647 nan 8.230 nan 0.000 0.432 40 N N 0.179 118.802 118.700 -0.130 0.000 2.104 40 N HA -0.157 4.582 4.740 -0.002 0.000 0.190 40 N C 1.828 177.295 175.510 -0.071 0.000 1.024 40 N CA 1.601 54.601 53.050 -0.084 0.000 0.853 40 N CB -0.449 38.012 38.487 -0.043 0.000 1.008 40 N HN 0.556 nan 8.380 nan 0.000 0.424 41 A N 0.679 123.467 122.820 -0.053 0.000 1.933 41 A HA 0.055 4.374 4.320 -0.002 0.000 0.218 41 A C 2.330 179.890 177.584 -0.039 0.000 1.175 41 A CA 1.801 53.822 52.037 -0.027 0.000 0.628 41 A CB -0.626 18.376 19.000 0.004 0.000 0.814 41 A HN 0.324 nan 8.150 nan 0.000 0.444 42 A N -0.193 122.573 122.820 -0.090 0.000 1.897 42 A HA -0.086 4.233 4.320 -0.002 0.000 0.215 42 A C 2.084 179.618 177.584 -0.083 0.000 1.181 42 A CA 1.596 53.578 52.037 -0.092 0.000 0.620 42 A CB -0.377 18.480 19.000 -0.238 0.000 0.821 42 A HN 0.508 nan 8.150 nan 0.000 0.443 43 K N 0.088 120.418 120.400 -0.118 0.000 2.063 43 K HA -0.105 4.214 4.320 -0.002 0.000 0.208 43 K C 2.351 178.929 176.600 -0.036 0.000 1.048 43 K CA 1.571 57.815 56.287 -0.073 0.000 0.928 43 K CB -0.200 32.252 32.500 -0.080 0.000 0.713 43 K HN 0.431 nan 8.250 nan 0.000 0.442 44 S N 1.070 116.750 115.700 -0.033 0.000 2.356 44 S HA -0.125 4.344 4.470 -0.002 0.000 0.223 44 S C 1.721 176.319 174.600 -0.004 0.000 1.032 44 S CA 1.117 59.307 58.200 -0.016 0.000 1.005 44 S CB -0.136 63.055 63.200 -0.015 0.000 0.867 44 S HN 0.267 nan 8.310 nan 0.000 0.449 45 E N 0.981 121.182 120.200 0.002 0.000 2.110 45 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 45 E C 2.103 178.728 176.600 0.042 0.000 0.988 45 E CA 0.569 56.984 56.400 0.025 0.000 0.804 45 E CB -0.522 29.197 29.700 0.031 0.000 0.745 45 E HN 0.332 nan 8.360 nan 0.000 0.458 46 L N 1.979 123.221 121.223 0.032 0.000 1.994 46 L HA -0.185 4.154 4.340 -0.002 0.000 0.208 46 L C 1.564 178.440 176.870 0.010 0.000 1.071 46 L CA 2.007 56.866 54.840 0.031 0.000 0.745 46 L CB -0.667 41.405 42.059 0.022 0.000 0.892 46 L HN -0.084 nan 8.230 nan 0.000 0.431 47 D N -0.304 120.098 120.400 0.003 0.000 2.123 47 D HA -0.252 4.387 4.640 -0.002 0.000 0.196 47 D C 2.152 178.451 176.300 -0.000 0.000 0.992 47 D CA 1.604 55.603 54.000 -0.001 0.000 0.833 47 D CB -0.143 40.655 40.800 -0.004 0.000 0.954 47 D HN 0.420 nan 8.370 nan 0.000 0.455 48 K N 0.548 120.950 120.400 0.005 0.000 2.057 48 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 48 K C 1.958 178.561 176.600 0.006 0.000 1.049 48 K CA 1.374 57.665 56.287 0.007 0.000 0.931 48 K CB -0.046 32.461 32.500 0.011 0.000 0.714 48 K HN 0.048 nan 8.250 nan 0.000 0.440 49 A N 0.849 123.674 122.820 0.008 0.000 1.929 49 A HA -0.055 4.264 4.320 -0.002 0.000 0.216 49 A C 1.928 179.492 177.584 -0.033 0.000 1.176 49 A CA 1.055 53.085 52.037 -0.011 0.000 0.628 49 A CB -0.252 18.730 19.000 -0.030 0.000 0.816 49 A HN 0.303 nan 8.150 nan 0.000 0.444 50 I N -1.569 118.985 120.570 -0.026 0.000 3.035 50 I HA 0.115 4.284 4.170 -0.002 0.000 0.271 50 I C 1.796 177.907 176.117 -0.011 0.000 1.190 50 I CA 1.381 62.667 61.300 -0.023 0.000 1.472 50 I CB -1.330 36.660 38.000 -0.018 0.000 1.116 50 I HN 0.510 nan 8.210 nan 0.000 0.443 51 G N 2.740 111.536 108.800 -0.007 0.000 2.132 51 G HA2 -0.252 3.707 3.960 -0.002 0.000 0.228 51 G HA3 -0.252 3.707 3.960 -0.002 0.000 0.228 51 G C 0.340 175.238 174.900 -0.003 0.000 1.000 51 G CA 0.425 45.523 45.100 -0.004 0.000 0.693 51 G HN 0.594 nan 8.290 nan 0.000 0.515 52 R N -1.820 118.678 120.500 -0.003 0.000 2.752 52 R HA 0.539 4.878 4.340 -0.002 0.000 0.271 52 R C -0.743 175.555 176.300 -0.003 0.000 1.026 52 R CA -0.771 55.327 56.100 -0.002 0.000 0.901 52 R CB 0.348 30.647 30.300 -0.002 0.000 1.243 52 R HN 0.091 nan 8.270 nan 0.000 0.463 53 N N 0.317 119.015 118.700 -0.003 0.000 2.402 53 N HA 0.019 4.758 4.740 -0.002 0.000 0.259 53 N C 0.600 176.108 175.510 -0.002 0.000 1.167 53 N CA 0.018 53.066 53.050 -0.003 0.000 0.949 53 N CB 1.025 39.510 38.487 -0.004 0.000 1.212 53 N HN 0.686 nan 8.380 nan 0.000 0.493 54 T N 0.653 115.205 114.554 -0.002 0.000 3.051 54 T HA 0.023 4.372 4.350 -0.002 0.000 0.255 54 T C 0.965 175.665 174.700 0.001 0.000 1.085 54 T CA 0.007 62.107 62.100 0.001 0.000 1.109 54 T CB -0.116 68.754 68.868 0.003 0.000 0.921 54 T HN 0.582 nan 8.240 nan 0.000 0.488 55 N N 1.213 119.910 118.700 -0.004 0.000 2.725 55 N HA -0.177 4.562 4.740 -0.002 0.000 0.249 55 N C 0.957 176.464 175.510 -0.005 0.000 1.103 55 N CA 1.452 54.498 53.050 -0.007 0.000 0.707 55 N CB -1.622 36.863 38.487 -0.003 0.000 1.043 55 N HN 1.180 nan 8.380 nan 0.000 0.553 56 G N -3.067 105.730 108.800 -0.004 0.000 2.159 56 G HA2 -0.230 3.728 3.960 -0.002 0.000 0.256 56 G HA3 -0.230 3.728 3.960 -0.002 0.000 0.256 56 G C -0.135 174.780 174.900 0.025 0.000 0.977 56 G CA 0.361 45.463 45.100 0.002 0.000 0.652 56 G HN 0.877 nan 8.290 nan 0.000 0.531 57 V N 1.761 121.688 119.914 0.022 0.000 2.588 57 V HA 0.794 4.913 4.120 -0.002 0.000 0.304 57 V C 0.482 176.591 176.094 0.026 0.000 1.042 57 V CA -0.421 61.897 62.300 0.029 0.000 0.877 57 V CB 1.831 33.668 31.823 0.023 0.000 0.996 57 V HN 0.727 nan 8.190 nan 0.000 0.425 58 I N 0.985 121.574 120.570 0.032 0.000 3.108 58 I HA 0.891 5.060 4.170 -0.002 0.000 0.312 58 I C 0.266 176.398 176.117 0.025 0.000 1.095 58 I CA -0.628 60.687 61.300 0.026 0.000 1.000 58 I CB 2.536 40.553 38.000 0.027 0.000 1.229 58 I HN 0.647 nan 8.210 nan 0.000 0.454 59 T N -1.029 113.536 114.554 0.020 0.000 2.881 59 T HA 0.304 4.653 4.350 -0.002 0.000 0.278 59 T C 0.753 175.467 174.700 0.022 0.000 0.982 59 T CA -0.492 61.618 62.100 0.018 0.000 0.989 59 T CB 1.782 70.658 68.868 0.013 0.000 1.058 59 T HN 0.897 nan 8.240 nan 0.000 0.529 60 K N 0.146 120.557 120.400 0.019 0.000 2.057 60 K HA -0.169 4.150 4.320 -0.002 0.000 0.207 60 K C 1.497 178.116 176.600 0.031 0.000 1.049 60 K CA 1.833 58.133 56.287 0.022 0.000 0.931 60 K CB -0.350 32.158 32.500 0.013 0.000 0.714 60 K HN 0.611 nan 8.250 nan 0.000 0.440 61 D N 0.783 121.198 120.400 0.025 0.000 2.123 61 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 61 D C 1.729 178.051 176.300 0.036 0.000 0.992 61 D CA 1.336 55.352 54.000 0.028 0.000 0.833 61 D CB -0.093 40.716 40.800 0.016 0.000 0.954 61 D HN 0.387 nan 8.370 nan 0.000 0.455 62 E N 0.476 120.693 120.200 0.029 0.000 2.077 62 E HA -0.116 4.233 4.350 -0.002 0.000 0.193 62 E C 2.142 178.766 176.600 0.039 0.000 0.989 62 E CA 0.959 57.373 56.400 0.025 0.000 0.800 62 E CB -0.090 29.618 29.700 0.012 0.000 0.746 62 E HN 0.202 nan 8.360 nan 0.000 0.452 63 A N 1.619 124.470 122.820 0.051 0.000 1.892 63 A HA -0.296 4.023 4.320 -0.002 0.000 0.218 63 A C 1.953 179.623 177.584 0.142 0.000 1.188 63 A CA 1.854 53.938 52.037 0.078 0.000 0.631 63 A CB -0.541 18.496 19.000 0.062 0.000 0.822 63 A HN 0.199 nan 8.150 nan 0.000 0.447 64 E N -0.761 119.524 120.200 0.142 0.000 2.150 64 E HA -0.182 4.166 4.350 -0.002 0.000 0.193 64 E C 2.096 178.831 176.600 0.226 0.000 0.985 64 E CA 1.239 57.776 56.400 0.229 0.000 0.814 64 E CB -0.109 29.684 29.700 0.155 0.000 0.752 64 E HN 0.686 nan 8.360 nan 0.000 0.466 65 K N 1.116 121.593 120.400 0.129 0.000 2.026 65 K HA -0.140 4.179 4.320 -0.002 0.000 0.208 65 K C 2.129 178.796 176.600 0.112 0.000 1.048 65 K CA 0.932 57.276 56.287 0.095 0.000 0.929 65 K CB -0.042 32.486 32.500 0.046 0.000 0.713 65 K HN 0.063 nan 8.250 nan 0.000 0.439 66 L N 0.271 121.549 121.223 0.092 0.000 2.042 66 L HA -0.195 4.144 4.340 -0.002 0.000 0.210 66 L C 2.489 179.516 176.870 0.261 0.000 1.076 66 L CA 1.092 55.969 54.840 0.061 0.000 0.749 66 L CB -0.565 41.412 42.059 -0.136 0.000 0.893 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.523 121.573 119.950 0.166 0.000 2.095 67 F HA -0.262 4.263 4.527 -0.002 0.000 0.298 67 F C 2.502 178.472 175.800 0.283 0.000 1.104 67 F CA 1.764 59.921 58.000 0.263 0.000 1.232 67 F CB -0.650 38.491 39.000 0.235 0.000 0.987 67 F HN 0.121 nan 8.300 nan 0.000 0.475 68 N N 0.579 119.401 118.700 0.203 0.000 2.104 68 N HA -0.205 4.534 4.740 -0.002 0.000 0.190 68 N C 1.847 177.417 175.510 0.100 0.000 1.024 68 N CA 1.710 54.858 53.050 0.164 0.000 0.853 68 N CB -0.370 38.212 38.487 0.159 0.000 1.008 68 N HN 0.531 nan 8.380 nan 0.000 0.424 69 Q N -0.254 119.612 119.800 0.110 0.000 2.084 69 Q HA -0.118 4.221 4.340 -0.002 0.000 0.202 69 Q C 1.162 177.212 176.000 0.084 0.000 0.978 69 Q CA 1.374 57.227 55.803 0.083 0.000 0.844 69 Q CB -0.028 28.756 28.738 0.076 0.000 0.898 69 Q HN 0.394 nan 8.270 nan 0.000 0.426 70 D N -0.254 120.234 120.400 0.147 0.000 2.117 70 D HA -0.102 4.536 4.640 -0.002 0.000 0.198 70 D C 1.968 178.346 176.300 0.130 0.000 0.982 70 D CA 0.778 54.865 54.000 0.146 0.000 0.828 70 D CB -0.091 40.879 40.800 0.284 0.000 0.967 70 D HN 0.026 nan 8.370 nan 0.000 0.464 71 V N 1.173 121.129 119.914 0.070 0.000 2.295 71 V HA -0.221 3.898 4.120 -0.002 0.000 0.246 71 V C 2.169 178.214 176.094 -0.082 0.000 1.049 71 V CA 1.773 64.007 62.300 -0.110 0.000 1.024 71 V CB -0.422 31.001 31.823 -0.666 0.000 0.648 71 V HN 0.110 nan 8.190 nan 0.000 0.447 72 D N 0.431 120.805 120.400 -0.044 0.000 2.104 72 D HA -0.171 4.468 4.640 -0.002 0.000 0.194 72 D C 2.154 178.442 176.300 -0.021 0.000 0.994 72 D CA 1.819 55.811 54.000 -0.013 0.000 0.830 72 D CB -0.177 40.637 40.800 0.023 0.000 0.959 72 D HN 0.363 nan 8.370 nan 0.000 0.452 73 A N 0.532 123.346 122.820 -0.010 0.000 1.933 73 A HA 0.007 4.326 4.320 -0.002 0.000 0.218 73 A C 2.385 179.943 177.584 -0.044 0.000 1.175 73 A CA 2.405 54.428 52.037 -0.024 0.000 0.628 73 A CB -0.911 18.079 19.000 -0.018 0.000 0.814 73 A HN 0.322 nan 8.150 nan 0.000 0.444 74 A N -0.489 122.311 122.820 -0.033 0.000 1.877 74 A HA -0.011 4.308 4.320 -0.002 0.000 0.216 74 A C 2.246 179.780 177.584 -0.082 0.000 1.186 74 A CA 1.871 53.886 52.037 -0.036 0.000 0.620 74 A CB -0.997 18.032 19.000 0.048 0.000 0.822 74 A HN 0.403 nan 8.150 nan 0.000 0.443 75 V N 0.009 119.866 119.914 -0.095 0.000 2.261 75 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 75 V C 2.738 178.724 176.094 -0.180 0.000 1.047 75 V CA 2.045 64.242 62.300 -0.172 0.000 1.015 75 V CB -0.848 30.908 31.823 -0.112 0.000 0.642 75 V HN 0.415 nan 8.190 nan 0.000 0.446 76 R N 0.682 121.119 120.500 -0.104 0.000 2.091 76 R HA -0.120 4.219 4.340 -0.002 0.000 0.238 76 R C 2.428 178.673 176.300 -0.091 0.000 1.136 76 R CA 1.587 57.637 56.100 -0.084 0.000 0.959 76 R CB -1.530 28.742 30.300 -0.047 0.000 0.856 76 R HN 0.583 nan 8.270 nan 0.000 0.437 77 G N 0.738 109.485 108.800 -0.089 0.000 2.440 77 G HA2 -0.232 3.727 3.960 -0.002 0.000 0.218 77 G HA3 -0.232 3.727 3.960 -0.002 0.000 0.218 77 G C 1.675 176.515 174.900 -0.101 0.000 1.154 77 G CA 0.717 45.769 45.100 -0.081 0.000 0.767 77 G HN 0.286 nan 8.290 nan 0.000 0.552 78 I N 0.467 120.944 120.570 -0.156 0.000 2.163 78 I HA -0.171 3.998 4.170 -0.002 0.000 0.243 78 I C 2.667 178.679 176.117 -0.175 0.000 1.085 78 I CA 0.870 62.052 61.300 -0.197 0.000 1.347 78 I CB -0.170 37.603 38.000 -0.378 0.000 1.044 78 I HN 0.128 nan 8.210 nan 0.000 0.408 79 L N -0.087 121.018 121.223 -0.197 0.000 2.201 79 L HA -0.155 4.184 4.340 -0.002 0.000 0.212 79 L C 2.307 179.142 176.870 -0.058 0.000 1.105 79 L CA 1.153 55.923 54.840 -0.117 0.000 0.775 79 L CB -0.507 41.491 42.059 -0.101 0.000 0.913 79 L HN 0.196 nan 8.230 nan 0.000 0.440 80 R N -0.535 119.929 120.500 -0.058 0.000 2.310 80 R HA 0.049 4.388 4.340 -0.002 0.000 0.202 80 R C 0.576 176.859 176.300 -0.028 0.000 0.933 80 R CA -0.135 55.943 56.100 -0.036 0.000 1.054 80 R CB -0.031 30.248 30.300 -0.035 0.000 0.985 80 R HN 0.176 nan 8.270 nan 0.000 0.489 81 N N 0.582 119.262 118.700 -0.034 0.000 2.426 81 N HA 0.119 4.858 4.740 -0.002 0.000 0.257 81 N C 0.294 175.800 175.510 -0.007 0.000 1.002 81 N CA -0.017 53.020 53.050 -0.021 0.000 0.942 81 N CB 1.719 40.190 38.487 -0.026 0.000 1.112 81 N HN 0.038 nan 8.380 nan 0.000 0.499 82 A N 4.439 127.258 122.820 -0.001 0.000 2.067 82 A HA -0.084 4.234 4.320 -0.002 0.000 0.219 82 A C 1.878 179.469 177.584 0.013 0.000 1.158 82 A CA 1.218 53.259 52.037 0.006 0.000 0.661 82 A CB -0.011 18.991 19.000 0.004 0.000 0.801 82 A HN 0.751 nan 8.150 nan 0.000 0.452 83 K N -0.597 119.810 120.400 0.012 0.000 2.137 83 K HA 0.160 4.479 4.320 -0.002 0.000 0.202 83 K C 1.646 178.264 176.600 0.029 0.000 1.052 83 K CA 0.933 57.231 56.287 0.019 0.000 0.961 83 K CB -0.167 32.343 32.500 0.017 0.000 0.741 83 K HN 0.449 nan 8.250 nan 0.000 0.452 84 L N 0.873 122.112 121.223 0.026 0.000 2.162 84 L HA -0.010 4.329 4.340 -0.002 0.000 0.205 84 L C 2.523 179.440 176.870 0.078 0.000 1.086 84 L CA 0.698 55.564 54.840 0.044 0.000 0.778 84 L CB -0.348 41.720 42.059 0.015 0.000 0.928 84 L HN 0.094 nan 8.230 nan 0.000 0.446 85 K N 0.941 121.371 120.400 0.049 0.000 2.020 85 K HA -0.184 4.134 4.320 -0.002 0.000 0.212 85 K C -0.506 176.172 176.600 0.129 0.000 1.050 85 K CA 1.921 58.256 56.287 0.079 0.000 0.929 85 K CB -0.854 31.670 32.500 0.039 0.000 0.714 85 K HN 0.178 nan 8.250 nan 0.000 0.443 86 P HA -0.109 nan 4.420 nan 0.000 0.218 86 P C 1.526 178.880 177.300 0.090 0.000 1.149 86 P CA 1.069 64.214 63.100 0.077 0.000 0.817 86 P CB -0.023 31.705 31.700 0.047 0.000 0.785 87 V N -0.805 119.170 119.914 0.100 0.000 2.307 87 V HA -0.245 3.874 4.120 -0.002 0.000 0.245 87 V C 2.618 178.803 176.094 0.151 0.000 1.045 87 V CA 1.654 64.016 62.300 0.104 0.000 1.024 87 V CB -1.653 30.222 31.823 0.087 0.000 0.651 87 V HN -0.035 nan 8.190 nan 0.000 0.449 88 Y N 1.610 121.947 120.300 0.061 0.000 2.128 88 Y HA -0.286 4.263 4.550 -0.002 0.000 0.284 88 Y C 2.369 178.307 175.900 0.063 0.000 1.154 88 Y CA 2.203 60.344 58.100 0.069 0.000 1.149 88 Y CB -0.320 38.169 38.460 0.049 0.000 0.976 88 Y HN 0.293 nan 8.280 nan 0.000 0.505 89 D N -0.833 119.666 120.400 0.164 0.000 2.219 89 D HA -0.152 4.487 4.640 -0.002 0.000 0.205 89 D C 2.406 178.712 176.300 0.011 0.000 0.970 89 D CA 1.469 55.513 54.000 0.072 0.000 0.851 89 D CB -0.419 40.449 40.800 0.113 0.000 0.943 89 D HN 0.498 nan 8.370 nan 0.000 0.488 90 S N -0.432 115.288 115.700 0.033 0.000 2.453 90 S HA -0.036 4.433 4.470 -0.002 0.000 0.231 90 S C 1.060 175.690 174.600 0.050 0.000 1.005 90 S CA 0.041 58.265 58.200 0.040 0.000 0.949 90 S CB -0.254 62.976 63.200 0.050 0.000 0.774 90 S HN 0.111 nan 8.310 nan 0.000 0.510 91 L N 3.082 124.309 121.223 0.008 0.000 2.418 91 L HA 0.328 4.667 4.340 -0.002 0.000 0.265 91 L C 0.649 177.478 176.870 -0.067 0.000 1.143 91 L CA -0.866 53.983 54.840 0.016 0.000 0.809 91 L CB 0.411 42.451 42.059 -0.031 0.000 1.124 91 L HN 0.397 nan 8.230 nan 0.000 0.456 92 D N 1.314 121.681 120.400 -0.055 0.000 2.371 92 D HA 0.038 4.677 4.640 -0.002 0.000 0.242 92 D C 0.762 176.968 176.300 -0.157 0.000 1.218 92 D CA -0.094 53.848 54.000 -0.097 0.000 0.945 92 D CB 1.362 42.100 40.800 -0.103 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 0.912 123.659 122.820 -0.122 0.000 1.972 93 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 93 A C 2.335 179.835 177.584 -0.140 0.000 1.169 93 A CA 1.214 53.189 52.037 -0.103 0.000 0.635 93 A CB -0.719 18.271 19.000 -0.017 0.000 0.810 93 A HN 0.446 nan 8.150 nan 0.000 0.446 94 V N -0.053 119.718 119.914 -0.239 0.000 2.270 94 V HA -0.237 3.882 4.120 -0.002 0.000 0.245 94 V C 2.584 178.350 176.094 -0.547 0.000 1.043 94 V CA 2.133 64.129 62.300 -0.507 0.000 1.014 94 V CB -0.793 30.600 31.823 -0.716 0.000 0.645 94 V HN 0.526 nan 8.190 nan 0.000 0.447 95 R N -0.226 120.015 120.500 -0.432 0.000 2.120 95 R HA -0.108 4.231 4.340 -0.002 0.000 0.234 95 R C 2.508 178.636 176.300 -0.286 0.000 1.123 95 R CA 1.190 57.056 56.100 -0.390 0.000 0.975 95 R CB -0.360 29.811 30.300 -0.215 0.000 0.866 95 R HN 0.475 nan 8.270 nan 0.000 0.446 96 R N 0.440 120.799 120.500 -0.236 0.000 2.117 96 R HA -0.148 4.191 4.340 -0.002 0.000 0.243 96 R C 2.337 178.617 176.300 -0.034 0.000 1.143 96 R CA 1.561 57.543 56.100 -0.197 0.000 0.968 96 R CB -0.407 29.649 30.300 -0.406 0.000 0.863 96 R HN 0.223 nan 8.270 nan 0.000 0.444 97 A N 1.107 123.864 122.820 -0.106 0.000 1.902 97 A HA -0.129 4.190 4.320 -0.002 0.000 0.217 97 A C 2.376 179.867 177.584 -0.155 0.000 1.181 97 A CA 1.671 53.680 52.037 -0.046 0.000 0.623 97 A CB -0.657 18.413 19.000 0.116 0.000 0.818 97 A HN 0.414 nan 8.150 nan 0.000 0.443 98 A N -0.060 122.513 122.820 -0.411 0.000 1.908 98 A HA 0.104 4.423 4.320 -0.002 0.000 0.218 98 A C 2.519 179.864 177.584 -0.397 0.000 1.181 98 A CA 2.269 53.919 52.037 -0.645 0.000 0.627 98 A CB -1.063 17.016 19.000 -1.535 0.000 0.818 98 A HN 1.087 nan 8.150 nan 0.000 0.445 99 A N -0.050 122.670 122.820 -0.166 0.000 1.877 99 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 99 A C 2.121 179.772 177.584 0.111 0.000 1.186 99 A CA 1.616 53.785 52.037 0.221 0.000 0.620 99 A CB -0.657 18.572 19.000 0.382 0.000 0.822 99 A HN 0.507 nan 8.150 nan 0.000 0.443 100 I N 0.013 120.639 120.570 0.094 0.000 2.226 100 I HA -0.274 3.895 4.170 -0.002 0.000 0.245 100 I C 2.515 178.671 176.117 0.065 0.000 1.100 100 I CA 1.359 62.696 61.300 0.062 0.000 1.374 100 I CB -0.490 37.533 38.000 0.038 0.000 1.057 100 I HN 0.422 nan 8.210 nan 0.000 0.413 101 N N 1.376 120.090 118.700 0.024 0.000 2.036 101 N HA -0.221 4.517 4.740 -0.002 0.000 0.195 101 N C 1.965 177.536 175.510 0.103 0.000 1.037 101 N CA 1.937 55.018 53.050 0.052 0.000 0.855 101 N CB -0.151 38.357 38.487 0.036 0.000 1.033 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N 0.080 119.685 119.600 0.009 0.000 2.080 102 M HA -0.160 4.319 4.480 -0.002 0.000 0.260 102 M C 2.276 178.517 176.300 -0.098 0.000 1.068 102 M CA 1.295 56.501 55.300 -0.157 0.000 1.109 102 M CB -0.374 32.014 32.600 -0.354 0.000 1.342 102 M HN -0.033 nan 8.290 nan 0.000 0.405 103 V N -0.098 119.797 119.914 -0.032 0.000 2.407 103 V HA -0.271 3.848 4.120 -0.002 0.000 0.248 103 V C 2.124 178.243 176.094 0.042 0.000 1.055 103 V CA 1.830 64.120 62.300 -0.017 0.000 1.049 103 V CB -0.844 30.968 31.823 -0.017 0.000 0.662 103 V HN 0.347 nan 8.190 nan 0.000 0.455 104 F N 0.710 120.642 119.950 -0.031 0.000 2.095 104 F HA -0.255 4.272 4.527 0.000 0.000 0.298 104 F C 2.601 178.418 175.800 0.028 0.000 1.104 104 F CA 2.442 60.446 58.000 0.008 0.000 1.232 104 F CB -0.232 38.790 39.000 0.037 0.000 0.987 104 F HN 0.132 nan 8.300 nan 0.000 0.475 105 Q N -0.553 119.429 119.800 0.304 0.000 2.083 105 Q HA -0.140 4.199 4.340 -0.002 0.000 0.198 105 Q C 1.809 177.868 176.000 0.099 0.000 0.969 105 Q CA 1.759 57.703 55.803 0.234 0.000 0.838 105 Q CB 0.008 28.904 28.738 0.263 0.000 0.900 105 Q HN 0.489 nan 8.270 nan 0.000 0.436 106 M N -1.070 118.544 119.600 0.023 0.000 2.304 106 M HA 0.266 4.745 4.480 -0.002 0.000 0.281 106 M C 0.450 176.741 176.300 -0.015 0.000 1.014 106 M CA 0.413 55.719 55.300 0.009 0.000 1.054 106 M CB 1.782 34.361 32.600 -0.035 0.000 1.551 106 M HN 0.290 nan 8.290 nan 0.000 0.548 107 G N 1.366 110.139 108.800 -0.044 0.000 2.814 107 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.677 107 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.677 107 G C -0.033 174.843 174.900 -0.041 0.000 1.429 107 G CA -0.238 44.830 45.100 -0.054 0.000 0.868 107 G HN 0.457 nan 8.290 nan 0.000 0.553 108 E N -0.465 119.712 120.200 -0.039 0.000 2.118 108 E HA -0.130 4.219 4.350 -0.002 0.000 0.195 108 E C 2.764 179.362 176.600 -0.003 0.000 0.992 108 E CA 1.782 58.167 56.400 -0.025 0.000 0.804 108 E CB -0.189 29.494 29.700 -0.029 0.000 0.741 108 E HN 0.582 nan 8.360 nan 0.000 0.458 109 T N 0.211 114.764 114.554 -0.003 0.000 2.665 109 T HA -0.184 4.164 4.350 -0.002 0.000 0.268 109 T C 1.917 176.643 174.700 0.044 0.000 1.035 109 T CA 1.378 63.486 62.100 0.014 0.000 1.151 109 T CB -0.704 68.167 68.868 0.004 0.000 0.862 109 T HN 0.412 nan 8.240 nan 0.000 0.438 110 G N 1.395 110.222 108.800 0.045 0.000 2.440 110 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.218 110 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.218 110 G C 1.728 176.730 174.900 0.170 0.000 1.154 110 G CA 1.286 46.442 45.100 0.094 0.000 0.767 110 G HN 0.592 nan 8.290 nan 0.000 0.552 111 V N -1.569 118.392 119.914 0.080 0.000 3.380 111 V HA 0.443 4.562 4.120 -0.002 0.000 0.268 111 V C 2.647 178.872 176.094 0.218 0.000 1.168 111 V CA 1.203 63.568 62.300 0.109 0.000 1.156 111 V CB -0.391 31.377 31.823 -0.092 0.000 0.785 111 V HN 0.373 nan 8.190 nan 0.000 0.487 112 A N 1.530 124.433 122.820 0.139 0.000 2.019 112 A HA 0.060 4.379 4.320 -0.002 0.000 0.219 112 A C 2.241 179.878 177.584 0.089 0.000 1.164 112 A CA 1.631 53.723 52.037 0.091 0.000 0.644 112 A CB -1.207 17.822 19.000 0.049 0.000 0.805 112 A HN 0.780 nan 8.150 nan 0.000 0.449 113 G N -2.261 106.600 108.800 0.103 0.000 2.776 113 G HA2 0.090 4.048 3.960 -0.002 0.000 0.209 113 G HA3 0.090 4.048 3.960 -0.002 0.000 0.209 113 G C 0.592 175.354 174.900 -0.230 0.000 1.145 113 G CA 0.295 45.347 45.100 -0.080 0.000 0.791 113 G HN 0.430 nan 8.290 nan 0.000 0.530 114 F N 0.987 120.924 119.950 -0.023 0.000 2.730 114 F HA 0.217 4.743 4.527 -0.002 0.000 0.295 114 F C 2.144 177.923 175.800 -0.035 0.000 1.143 114 F CA -0.258 57.724 58.000 -0.031 0.000 1.367 114 F CB -0.004 38.959 39.000 -0.061 0.000 0.970 114 F HN -0.061 nan 8.300 nan 0.000 0.514 115 T N -0.302 114.294 114.554 0.070 0.000 2.649 115 T HA -0.267 4.082 4.350 -0.002 0.000 0.268 115 T C 1.934 176.646 174.700 0.022 0.000 1.036 115 T CA 1.946 64.067 62.100 0.036 0.000 1.157 115 T CB -0.145 68.728 68.868 0.007 0.000 0.861 115 T HN 0.284 nan 8.240 nan 0.000 0.445 116 N N 0.688 119.392 118.700 0.006 0.000 2.216 116 N HA 0.022 4.761 4.740 -0.002 0.000 0.183 116 N C 2.232 177.748 175.510 0.010 0.000 1.017 116 N CA 0.862 53.910 53.050 -0.002 0.000 0.861 116 N CB -0.465 38.012 38.487 -0.018 0.000 0.986 116 N HN 0.292 nan 8.380 nan 0.000 0.428 117 S N 1.463 117.194 115.700 0.052 0.000 2.356 117 S HA 0.015 4.484 4.470 -0.002 0.000 0.223 117 S C 2.161 176.752 174.600 -0.016 0.000 1.032 117 S CA 0.630 58.860 58.200 0.049 0.000 1.005 117 S CB -0.288 63.011 63.200 0.166 0.000 0.867 117 S HN 0.226 nan 8.310 nan 0.000 0.449 118 L N 1.097 122.325 121.223 0.009 0.000 2.012 118 L HA -0.170 4.168 4.340 -0.002 0.000 0.210 118 L C 2.753 179.608 176.870 -0.025 0.000 1.073 118 L CA 1.518 56.349 54.840 -0.016 0.000 0.748 118 L CB -0.467 41.603 42.059 0.019 0.000 0.891 118 L HN 0.272 nan 8.230 nan 0.000 0.431 119 R N 0.245 120.732 120.500 -0.021 0.000 2.073 119 R HA -0.184 4.155 4.340 -0.002 0.000 0.234 119 R C 2.340 178.599 176.300 -0.067 0.000 1.134 119 R CA 1.685 57.763 56.100 -0.036 0.000 0.952 119 R CB -0.184 30.098 30.300 -0.030 0.000 0.850 119 R HN 0.281 nan 8.270 nan 0.000 0.433 120 M N 0.471 120.029 119.600 -0.069 0.000 2.159 120 M HA -0.161 4.317 4.480 -0.002 0.000 0.263 120 M C 2.226 178.426 176.300 -0.166 0.000 1.063 120 M CA 1.470 56.706 55.300 -0.106 0.000 1.110 120 M CB -0.171 32.388 32.600 -0.069 0.000 1.374 120 M HN 0.199 nan 8.290 nan 0.000 0.411 121 L N -0.351 120.807 121.223 -0.108 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.002 0.000 0.207 121 L C 2.657 179.463 176.870 -0.106 0.000 1.078 121 L CA 1.428 56.235 54.840 -0.054 0.000 0.749 121 L CB -0.684 41.361 42.059 -0.024 0.000 0.901 121 L HN 0.388 nan 8.230 nan 0.000 0.433 122 Q N -0.031 119.724 119.800 -0.074 0.000 2.170 122 Q HA -0.244 4.095 4.340 -0.002 0.000 0.203 122 Q C 2.082 177.998 176.000 -0.141 0.000 0.976 122 Q CA 1.416 57.181 55.803 -0.063 0.000 0.858 122 Q CB 0.090 28.811 28.738 -0.028 0.000 0.907 122 Q HN 0.538 nan 8.270 nan 0.000 0.433 123 Q N -0.040 119.643 119.800 -0.195 0.000 2.472 123 Q HA -0.029 4.310 4.340 -0.002 0.000 0.208 123 Q C -0.309 175.447 176.000 -0.408 0.000 0.958 123 Q CA 0.425 56.088 55.803 -0.234 0.000 0.932 123 Q CB 0.322 28.947 28.738 -0.188 0.000 1.007 123 Q HN 0.208 nan 8.270 nan 0.000 0.508 124 K N 0.432 120.409 120.400 -0.704 0.000 3.117 124 K HA -0.199 4.120 4.320 -0.002 0.000 0.269 124 K C -0.792 175.018 176.600 -1.317 0.000 1.098 124 K CA 0.495 55.876 56.287 -1.511 0.000 0.785 124 K CB -1.293 30.663 32.500 -0.907 0.000 1.242 124 K HN 0.277 nan 8.250 nan 0.000 0.491 125 R N 0.230 120.268 120.500 -0.771 0.000 3.235 125 R HA 0.088 4.426 4.340 -0.002 0.000 0.232 125 R C 0.639 176.806 176.300 -0.222 0.000 1.475 125 R CA -0.267 55.591 56.100 -0.403 0.000 1.405 125 R CB -0.154 30.014 30.300 -0.219 0.000 1.266 125 R HN 0.307 nan 8.270 nan 0.000 0.650 126 W N 0.567 121.870 121.300 0.005 0.000 2.381 126 W HA -0.126 4.534 4.660 0.001 0.000 0.301 126 W C 1.228 177.761 176.519 0.022 0.000 1.205 126 W CA 0.292 57.647 57.345 0.018 0.000 1.285 126 W CB 0.108 29.586 29.460 0.030 0.000 1.133 126 W HN 0.385 nan 8.180 nan 0.000 0.521 127 D N 0.285 120.821 120.400 0.227 0.000 2.117 127 D HA -0.142 4.497 4.640 -0.002 0.000 0.198 127 D C 1.766 178.120 176.300 0.090 0.000 0.982 127 D CA 1.392 55.476 54.000 0.140 0.000 0.828 127 D CB -0.327 40.532 40.800 0.097 0.000 0.967 127 D HN 0.094 nan 8.370 nan 0.000 0.464 128 E N 0.639 120.872 120.200 0.054 0.000 2.051 128 E HA -0.085 4.263 4.350 -0.002 0.000 0.192 128 E C 2.032 178.654 176.600 0.037 0.000 0.991 128 E CA 1.204 57.618 56.400 0.024 0.000 0.799 128 E CB -0.360 29.332 29.700 -0.013 0.000 0.748 128 E HN 0.227 nan 8.360 nan 0.000 0.449 129 A N 1.208 124.059 122.820 0.051 0.000 1.892 129 A HA -0.216 4.103 4.320 -0.002 0.000 0.218 129 A C 2.407 180.048 177.584 0.095 0.000 1.188 129 A CA 2.281 54.353 52.037 0.059 0.000 0.631 129 A CB -1.105 17.944 19.000 0.082 0.000 0.822 129 A HN 0.304 nan 8.150 nan 0.000 0.447 130 A N -0.714 122.188 122.820 0.135 0.000 1.883 130 A HA -0.046 4.273 4.320 -0.002 0.000 0.217 130 A C 2.261 179.901 177.584 0.093 0.000 1.186 130 A CA 1.961 54.086 52.037 0.147 0.000 0.624 130 A CB -1.102 17.987 19.000 0.150 0.000 0.822 130 A HN 0.462 nan 8.150 nan 0.000 0.444 131 V N 1.190 121.137 119.914 0.055 0.000 2.287 131 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 131 V C 2.517 178.619 176.094 0.013 0.000 1.053 131 V CA 2.237 64.543 62.300 0.010 0.000 1.027 131 V CB -0.955 30.870 31.823 0.005 0.000 0.646 131 V HN 0.751 nan 8.190 nan 0.000 0.447 132 N N 0.053 118.779 118.700 0.043 0.000 2.188 132 N HA -0.120 4.619 4.740 -0.002 0.000 0.184 132 N C 1.895 177.482 175.510 0.128 0.000 1.018 132 N CA 1.296 54.378 53.050 0.053 0.000 0.858 132 N CB -0.055 38.459 38.487 0.045 0.000 0.989 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 L N 0.793 122.140 121.223 0.207 0.000 2.127 133 L HA -0.122 4.217 4.340 -0.002 0.000 0.211 133 L C 2.413 179.543 176.870 0.434 0.000 1.089 133 L CA 1.228 56.325 54.840 0.427 0.000 0.757 133 L CB -0.318 42.005 42.059 0.440 0.000 0.899 133 L HN 0.176 nan 8.230 nan 0.000 0.434 134 A N -0.728 122.165 122.820 0.121 0.000 2.167 134 A HA -0.067 4.252 4.320 -0.002 0.000 0.214 134 A C 1.316 178.800 177.584 -0.166 0.000 1.151 134 A CA 0.509 52.408 52.037 -0.231 0.000 0.735 134 A CB -0.209 18.382 19.000 -0.681 0.000 0.802 134 A HN 0.238 nan 8.150 nan 0.000 0.467 135 K N 1.868 122.261 120.400 -0.012 0.000 2.751 135 K HA 0.209 4.528 4.320 -0.002 0.000 0.252 135 K C -0.559 176.072 176.600 0.052 0.000 1.277 135 K CA 0.222 56.508 56.287 -0.002 0.000 1.226 135 K CB -0.226 32.262 32.500 -0.021 0.000 1.658 135 K HN 0.504 nan 8.250 nan 0.000 0.303 136 S N -1.345 114.444 115.700 0.149 0.000 2.550 136 S HA 0.275 4.744 4.470 -0.002 0.000 0.270 136 S C 0.563 175.319 174.600 0.259 0.000 1.145 136 S CA -1.159 57.164 58.200 0.205 0.000 0.852 136 S CB 2.059 65.525 63.200 0.442 0.000 1.119 136 S HN 0.447 nan 8.310 nan 0.000 0.465 137 R N 0.081 120.709 120.500 0.214 0.000 2.103 137 R HA -0.162 4.177 4.340 -0.002 0.000 0.242 137 R C 1.860 178.346 176.300 0.309 0.000 1.142 137 R CA 2.352 58.580 56.100 0.213 0.000 0.960 137 R CB -0.523 29.878 30.300 0.169 0.000 0.858 137 R HN 0.810 nan 8.270 nan 0.000 0.439 138 W N 0.644 122.081 121.300 0.229 0.000 2.302 138 W HA -0.326 4.333 4.660 -0.001 0.000 0.320 138 W C 1.946 178.586 176.519 0.202 0.000 1.241 138 W CA 2.037 59.525 57.345 0.238 0.000 1.264 138 W CB -1.103 28.571 29.460 0.357 0.000 1.154 138 W HN 0.226 nan 8.180 nan 0.000 0.483 139 Y N 1.598 121.886 120.300 -0.019 0.000 2.145 139 Y HA -0.289 4.259 4.550 -0.002 0.000 0.286 139 Y C 2.252 178.056 175.900 -0.160 0.000 1.145 139 Y CA 2.815 60.736 58.100 -0.298 0.000 1.148 139 Y CB -1.025 37.369 38.460 -0.110 0.000 0.981 139 Y HN 0.035 nan 8.280 nan 0.000 0.507 140 N N -0.531 118.236 118.700 0.111 0.000 2.166 140 N HA -0.188 4.551 4.740 -0.002 0.000 0.186 140 N C 1.612 177.084 175.510 -0.065 0.000 1.019 140 N CA 1.530 54.603 53.050 0.038 0.000 0.856 140 N CB -0.093 38.462 38.487 0.113 0.000 0.993 140 N HN 0.393 nan 8.380 nan 0.000 0.426 141 Q N -0.678 119.098 119.800 -0.039 0.000 2.250 141 Q HA 0.072 4.411 4.340 -0.002 0.000 0.200 141 Q C 0.415 176.360 176.000 -0.092 0.000 0.941 141 Q CA 0.971 56.754 55.803 -0.033 0.000 0.872 141 Q CB 0.207 28.969 28.738 0.039 0.000 0.965 141 Q HN 0.442 nan 8.270 nan 0.000 0.480 142 T N -1.958 112.484 114.554 -0.187 0.000 3.504 142 T HA 0.278 4.627 4.350 -0.002 0.000 0.286 142 T C -2.287 172.146 174.700 -0.445 0.000 1.530 142 T CA -1.460 60.502 62.100 -0.231 0.000 1.652 142 T CB 1.342 70.142 68.868 -0.112 0.000 0.895 142 T HN -0.105 nan 8.240 nan 0.000 0.674 143 P HA -0.062 nan 4.420 nan 0.000 0.217 143 P C 1.088 178.062 177.300 -0.543 0.000 1.151 143 P CA 0.989 63.601 63.100 -0.813 0.000 0.828 143 P CB 0.254 31.545 31.700 -0.682 0.000 0.788 144 N N -0.041 118.466 118.700 -0.321 0.000 2.142 144 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 144 N C 2.028 177.425 175.510 -0.189 0.000 1.023 144 N CA 0.905 53.828 53.050 -0.212 0.000 0.852 144 N CB -0.861 37.540 38.487 -0.144 0.000 0.998 144 N HN 0.157 nan 8.380 nan 0.000 0.424 145 R N 0.828 121.227 120.500 -0.168 0.000 2.073 145 R HA -0.007 4.332 4.340 -0.002 0.000 0.234 145 R C 1.931 178.164 176.300 -0.111 0.000 1.134 145 R CA 1.386 57.441 56.100 -0.076 0.000 0.952 145 R CB -0.249 30.063 30.300 0.021 0.000 0.850 145 R HN 0.172 nan 8.270 nan 0.000 0.433 146 A N 1.444 124.023 122.820 -0.401 0.000 1.908 146 A HA -0.193 4.126 4.320 -0.002 0.000 0.218 146 A C 2.025 179.477 177.584 -0.221 0.000 1.181 146 A CA 1.724 53.328 52.037 -0.723 0.000 0.627 146 A CB -0.375 17.784 19.000 -1.402 0.000 0.818 146 A HN 0.372 nan 8.150 nan 0.000 0.445 147 K N -0.682 119.625 120.400 -0.156 0.000 2.103 147 K HA -0.146 4.173 4.320 -0.002 0.000 0.207 147 K C 2.329 178.934 176.600 0.008 0.000 1.048 147 K CA 1.526 57.819 56.287 0.009 0.000 0.930 147 K CB -0.194 32.295 32.500 -0.018 0.000 0.716 147 K HN 0.417 nan 8.250 nan 0.000 0.444 148 R N 0.371 120.838 120.500 -0.055 0.000 2.066 148 R HA -0.088 4.251 4.340 -0.002 0.000 0.232 148 R C 2.343 178.703 176.300 0.100 0.000 1.131 148 R CA 1.259 57.294 56.100 -0.109 0.000 0.955 148 R CB -0.420 29.648 30.300 -0.387 0.000 0.851 148 R HN 0.012 nan 8.270 nan 0.000 0.432 149 V N 1.445 121.490 119.914 0.219 0.000 2.358 149 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 149 V C 2.279 178.549 176.094 0.293 0.000 1.047 149 V CA 1.642 64.122 62.300 0.300 0.000 1.035 149 V CB -0.377 31.748 31.823 0.504 0.000 0.658 149 V HN 0.269 nan 8.190 nan 0.000 0.452 150 I N -0.032 120.760 120.570 0.371 0.000 2.163 150 I HA -0.260 3.908 4.170 -0.002 0.000 0.243 150 I C 2.567 178.827 176.117 0.239 0.000 1.085 150 I CA 1.904 63.435 61.300 0.386 0.000 1.347 150 I CB -0.688 37.503 38.000 0.318 0.000 1.044 150 I HN 0.299 nan 8.210 nan 0.000 0.408 151 T N 0.177 114.813 114.554 0.137 0.000 2.759 151 T HA -0.178 4.171 4.350 -0.002 0.000 0.269 151 T C 1.877 176.583 174.700 0.011 0.000 1.042 151 T CA 2.082 64.222 62.100 0.067 0.000 1.140 151 T CB -0.339 68.549 68.868 0.032 0.000 0.864 151 T HN 0.419 nan 8.240 nan 0.000 0.455 152 T N 1.593 116.141 114.554 -0.010 0.000 2.708 152 T HA -0.044 4.305 4.350 -0.002 0.000 0.266 152 T C 1.583 176.130 174.700 -0.256 0.000 1.037 152 T CA 1.020 63.008 62.100 -0.187 0.000 1.146 152 T CB -0.514 68.211 68.868 -0.238 0.000 0.865 152 T HN 0.255 nan 8.240 nan 0.000 0.435 153 F N 1.369 121.253 119.950 -0.110 0.000 2.134 153 F HA 0.045 4.572 4.527 -0.001 0.000 0.299 153 F C 2.591 178.260 175.800 -0.219 0.000 1.097 153 F CA 0.703 58.617 58.000 -0.144 0.000 1.264 153 F CB -0.440 38.582 39.000 0.036 0.000 1.001 153 F HN -0.007 nan 8.300 nan 0.000 0.479 154 R N -0.084 120.482 120.500 0.109 0.000 2.081 154 R HA -0.147 4.192 4.340 -0.002 0.000 0.235 154 R C 2.061 178.271 176.300 -0.149 0.000 1.131 154 R CA 2.081 58.220 56.100 0.064 0.000 0.960 154 R CB -0.364 30.003 30.300 0.111 0.000 0.856 154 R HN 0.417 nan 8.270 nan 0.000 0.436 155 T N -4.600 109.834 114.554 -0.200 0.000 3.015 155 T HA 0.199 4.548 4.350 -0.002 0.000 0.250 155 T C 1.269 175.764 174.700 -0.342 0.000 1.057 155 T CA 0.489 62.455 62.100 -0.224 0.000 1.066 155 T CB 0.629 69.424 68.868 -0.123 0.000 0.959 155 T HN 0.377 nan 8.240 nan 0.000 0.488 156 G N 2.038 110.572 108.800 -0.444 0.000 2.203 156 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.263 156 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.263 156 G C 0.232 174.885 174.900 -0.412 0.000 1.012 156 G CA 0.865 45.679 45.100 -0.477 0.000 0.749 156 G HN 1.250 nan 8.290 nan 0.000 0.512 157 T N -4.605 109.732 114.554 -0.362 0.000 2.926 157 T HA 0.586 4.935 4.350 -0.002 0.000 0.289 157 T C 0.414 174.921 174.700 -0.322 0.000 1.054 157 T CA -0.612 61.316 62.100 -0.286 0.000 1.015 157 T CB 1.424 70.234 68.868 -0.097 0.000 1.167 157 T HN 0.287 nan 8.240 nan 0.000 0.526 158 W N 0.288 121.588 121.300 0.001 0.000 3.325 158 W HA 0.255 4.912 4.660 -0.004 0.000 0.370 158 W C 0.784 177.358 176.519 0.091 0.000 1.169 158 W CA -0.597 56.782 57.345 0.056 0.000 1.874 158 W CB 0.087 29.562 29.460 0.027 0.000 1.076 158 W HN 0.753 nan 8.180 nan 0.000 0.684 159 D N 0.804 121.325 120.400 0.201 0.000 2.149 159 D HA -0.205 4.434 4.640 -0.002 0.000 0.198 159 D C 2.236 178.599 176.300 0.105 0.000 0.990 159 D CA 1.651 55.727 54.000 0.126 0.000 0.839 159 D CB -0.409 40.425 40.800 0.056 0.000 0.948 159 D HN 0.166 nan 8.370 nan 0.000 0.460 160 A N -0.799 122.079 122.820 0.097 0.000 2.168 160 A HA -0.096 4.222 4.320 -0.002 0.000 0.215 160 A C 0.963 178.423 177.584 -0.206 0.000 1.152 160 A CA 0.593 52.588 52.037 -0.069 0.000 0.716 160 A CB -0.472 18.440 19.000 -0.146 0.000 0.794 160 A HN 0.280 nan 8.150 nan 0.000 0.465 161 Y N -0.125 120.252 120.300 0.127 0.000 2.584 161 Y HA 0.214 4.762 4.550 -0.003 0.000 0.254 161 Y C 0.747 176.674 175.900 0.045 0.000 1.177 161 Y CA -0.125 58.033 58.100 0.097 0.000 1.216 161 Y CB -0.141 38.404 38.460 0.143 0.000 1.172 161 Y HN 0.477 nan 8.280 nan 0.000 0.529 162 K N 0.000 120.479 120.400 0.131 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.337 56.287 0.083 0.000 0.838 162 K CB 0.000 32.524 32.500 0.040 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543