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 1l38_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQEKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL 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 0.000 175.822 176.300 -0.796 0.000 1.140 1 M CA 0.000 54.798 55.300 -0.837 0.000 0.988 1 M CB 0.000 31.660 32.600 -1.567 0.000 1.302 2 N N 2.326 120.667 118.700 -0.598 0.000 2.774 2 N HA 0.494 5.233 4.740 -0.002 0.000 0.264 2 N C -0.070 175.313 175.510 -0.211 0.000 1.415 2 N CA -0.859 52.036 53.050 -0.259 0.000 0.815 2 N CB 0.496 38.953 38.487 -0.050 0.000 1.514 2 N HN 0.619 nan 8.380 nan 0.000 0.523 3 I N -0.251 120.277 120.570 -0.070 0.000 2.194 3 I HA -0.081 4.088 4.170 -0.002 0.000 0.246 3 I C 1.160 177.113 176.117 -0.274 0.000 1.093 3 I CA 1.468 62.661 61.300 -0.178 0.000 1.355 3 I CB -0.551 37.291 38.000 -0.262 0.000 1.046 3 I HN 0.619 nan 8.210 nan 0.000 0.413 4 F N 0.835 120.688 119.950 -0.161 0.000 2.102 4 F HA -0.168 4.359 4.527 -0.001 0.000 0.298 4 F C 2.515 178.335 175.800 0.034 0.000 1.105 4 F CA 1.813 59.741 58.000 -0.119 0.000 1.239 4 F CB -0.694 38.206 39.000 -0.166 0.000 0.991 4 F HN 0.110 nan 8.300 nan 0.000 0.474 5 E N -0.190 120.068 120.200 0.097 0.000 2.106 5 E HA -0.243 4.106 4.350 -0.002 0.000 0.192 5 E C 2.205 178.753 176.600 -0.088 0.000 0.984 5 E CA 1.165 57.560 56.400 -0.008 0.000 0.806 5 E CB -0.248 29.369 29.700 -0.138 0.000 0.750 5 E HN 0.412 nan 8.360 nan 0.000 0.458 6 M N 0.593 120.059 119.600 -0.223 0.000 2.086 6 M HA -0.182 4.297 4.480 -0.002 0.000 0.261 6 M C 2.032 178.249 176.300 -0.139 0.000 1.067 6 M CA 1.531 56.616 55.300 -0.359 0.000 1.116 6 M CB 0.027 32.382 32.600 -0.409 0.000 1.348 6 M HN 0.126 nan 8.290 nan 0.000 0.407 7 L N -0.305 120.869 121.223 -0.081 0.000 2.156 7 L HA -0.161 4.179 4.340 -0.002 0.000 0.208 7 L C 2.570 179.425 176.870 -0.026 0.000 1.095 7 L CA 0.886 55.686 54.840 -0.066 0.000 0.770 7 L CB -0.545 41.395 42.059 -0.200 0.000 0.914 7 L HN 0.322 nan 8.230 nan 0.000 0.439 8 R N 0.754 121.281 120.500 0.045 0.000 2.148 8 R HA -0.112 4.227 4.340 -0.002 0.000 0.227 8 R C 1.960 178.256 176.300 -0.008 0.000 1.103 8 R CA 1.480 57.558 56.100 -0.038 0.000 0.983 8 R CB -0.393 29.935 30.300 0.045 0.000 0.874 8 R HN 0.289 nan 8.270 nan 0.000 0.451 9 I N 0.181 120.778 120.570 0.045 0.000 2.286 9 I HA -0.184 3.985 4.170 -0.002 0.000 0.245 9 I C 1.323 177.501 176.117 0.102 0.000 1.104 9 I CA 1.304 62.658 61.300 0.091 0.000 1.397 9 I CB -0.214 37.900 38.000 0.191 0.000 1.072 9 I HN 0.160 nan 8.210 nan 0.000 0.417 10 D N 0.427 120.910 120.400 0.138 0.000 2.183 10 D HA -0.125 4.514 4.640 -0.002 0.000 0.203 10 D C 2.041 178.397 176.300 0.093 0.000 0.969 10 D CA 1.060 55.142 54.000 0.137 0.000 0.842 10 D CB 0.023 40.937 40.800 0.189 0.000 0.957 10 D HN 0.328 nan 8.370 nan 0.000 0.484 11 E N -0.200 120.035 120.200 0.058 0.000 2.340 11 E HA 0.243 4.592 4.350 -0.002 0.000 0.198 11 E C 1.314 177.927 176.600 0.022 0.000 0.961 11 E CA 0.497 56.943 56.400 0.075 0.000 0.905 11 E CB 0.850 30.600 29.700 0.083 0.000 0.884 11 E HN 0.175 nan 8.360 nan 0.000 0.491 12 G N 1.578 110.360 108.800 -0.030 0.000 2.796 12 G HA2 -0.197 3.762 3.960 -0.002 0.000 0.571 12 G HA3 -0.197 3.762 3.960 -0.002 0.000 0.571 12 G C -1.069 173.779 174.900 -0.087 0.000 1.370 12 G CA -0.189 44.873 45.100 -0.063 0.000 0.856 12 G HN 0.154 nan 8.290 nan 0.000 0.538 13 L N 0.063 121.230 121.223 -0.092 0.000 2.406 13 L HA 0.888 5.228 4.340 -0.002 0.000 0.272 13 L C -0.034 176.790 176.870 -0.077 0.000 0.980 13 L CA -0.724 54.073 54.840 -0.073 0.000 0.831 13 L CB 1.633 43.656 42.059 -0.060 0.000 1.253 13 L HN 0.779 nan 8.230 nan 0.000 0.406 14 R N 5.684 126.162 120.500 -0.037 0.000 2.532 14 R HA 0.464 4.804 4.340 -0.002 0.000 0.297 14 R C -0.124 176.222 176.300 0.078 0.000 0.984 14 R CA -0.681 55.397 56.100 -0.037 0.000 0.884 14 R CB 1.858 32.018 30.300 -0.233 0.000 1.182 14 R HN 0.726 nan 8.270 nan 0.000 0.442 15 L N 1.270 122.526 121.223 0.054 0.000 2.592 15 L HA 0.204 4.543 4.340 -0.002 0.000 0.227 15 L C 0.422 177.341 176.870 0.080 0.000 1.127 15 L CA 0.388 55.266 54.840 0.063 0.000 0.884 15 L CB -0.099 41.980 42.059 0.034 0.000 1.065 15 L HN 0.335 nan 8.230 nan 0.000 0.457 16 K N 0.649 121.117 120.400 0.112 0.000 2.318 16 K HA 0.458 4.777 4.320 -0.002 0.000 0.249 16 K C -0.305 176.416 176.600 0.202 0.000 0.942 16 K CA -0.601 55.757 56.287 0.118 0.000 0.808 16 K CB 1.624 34.176 32.500 0.088 0.000 1.189 16 K HN -0.136 nan 8.250 nan 0.000 0.428 17 I N 4.888 125.548 120.570 0.151 0.000 2.880 17 I HA -0.047 4.122 4.170 -0.002 0.000 0.296 17 I C -0.167 176.114 176.117 0.272 0.000 1.220 17 I CA 0.696 62.090 61.300 0.157 0.000 1.435 17 I CB -0.095 37.937 38.000 0.054 0.000 1.339 17 I HN 0.661 nan 8.210 nan 0.000 0.583 18 Y N 4.151 124.556 120.300 0.175 0.000 2.655 18 Y HA 0.619 5.168 4.550 -0.002 0.000 0.336 18 Y C -1.333 174.668 175.900 0.169 0.000 1.154 18 Y CA -1.548 56.645 58.100 0.156 0.000 1.055 18 Y CB 0.989 39.504 38.460 0.090 0.000 1.295 18 Y HN 0.267 nan 8.280 nan 0.000 0.465 19 K N 2.273 122.774 120.400 0.168 0.000 2.159 19 K HA 0.223 4.542 4.320 -0.002 0.000 0.266 19 K C -0.873 175.768 176.600 0.068 0.000 0.975 19 K CA -0.834 55.428 56.287 -0.041 0.000 0.865 19 K CB 1.207 33.646 32.500 -0.103 0.000 1.087 19 K HN 0.844 nan 8.250 nan 0.000 0.446 20 D N 0.560 120.925 120.400 -0.059 0.000 2.398 20 D HA -0.064 4.575 4.640 -0.002 0.000 0.264 20 D C 1.150 177.462 176.300 0.019 0.000 1.263 20 D CA -0.153 53.885 54.000 0.063 0.000 1.037 20 D CB 0.037 40.863 40.800 0.044 0.000 1.101 20 D HN 0.565 nan 8.370 nan 0.000 0.551 21 T N -2.834 111.741 114.554 0.034 0.000 2.833 21 T HA -0.139 4.210 4.350 -0.002 0.000 0.269 21 T C 1.143 175.785 174.700 -0.096 0.000 1.054 21 T CA 0.930 63.024 62.100 -0.009 0.000 1.135 21 T CB -0.283 68.595 68.868 0.017 0.000 0.869 21 T HN 0.413 nan 8.240 nan 0.000 0.466 22 E N 1.067 121.158 120.200 -0.181 0.000 2.489 22 E HA 0.225 4.574 4.350 -0.002 0.000 0.193 22 E C 1.597 177.831 176.600 -0.610 0.000 1.057 22 E CA 0.547 56.713 56.400 -0.390 0.000 0.866 22 E CB -0.014 29.369 29.700 -0.528 0.000 0.916 22 E HN 0.779 nan 8.360 nan 0.000 0.500 23 G N 1.096 109.646 108.800 -0.416 0.000 2.141 23 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G C -0.057 174.609 174.900 -0.389 0.000 0.982 23 G CA 0.035 44.913 45.100 -0.369 0.000 0.662 23 G HN 0.303 nan 8.290 nan 0.000 0.527 24 Y N -0.784 119.395 120.300 -0.202 0.000 2.335 24 Y HA 0.566 5.115 4.550 -0.002 0.000 0.323 24 Y C 0.948 176.685 175.900 -0.272 0.000 1.224 24 Y CA -1.385 56.569 58.100 -0.242 0.000 1.241 24 Y CB 0.817 39.202 38.460 -0.125 0.000 1.235 24 Y HN 0.142 nan 8.280 nan 0.000 0.492 25 Y N 1.702 122.048 120.300 0.076 0.000 2.569 25 Y HA 0.150 4.699 4.550 -0.002 0.000 0.332 25 Y C 0.330 176.144 175.900 -0.143 0.000 1.120 25 Y CA 0.158 58.223 58.100 -0.057 0.000 1.416 25 Y CB 0.405 38.854 38.460 -0.019 0.000 1.210 25 Y HN 0.532 nan 8.280 nan 0.000 0.528 26 T N 4.872 119.321 114.554 -0.176 0.000 2.883 26 T HA 0.682 5.031 4.350 -0.002 0.000 0.296 26 T C -1.234 173.275 174.700 -0.319 0.000 1.117 26 T CA -0.737 61.159 62.100 -0.341 0.000 1.006 26 T CB 2.205 70.688 68.868 -0.642 0.000 1.191 26 T HN 0.512 nan 8.240 nan 0.000 0.508 27 I N -0.367 120.194 120.570 -0.015 0.000 3.093 27 I HA 0.578 4.748 4.170 -0.002 0.000 0.308 27 I C 0.555 176.840 176.117 0.280 0.000 1.303 27 I CA 0.305 61.722 61.300 0.195 0.000 0.975 27 I CB 1.642 39.727 38.000 0.142 0.000 1.286 27 I HN 0.923 nan 8.210 nan 0.000 0.459 28 G N 4.623 113.578 108.800 0.258 0.000 2.556 28 G HA2 -0.286 3.674 3.960 -0.002 0.000 0.283 28 G HA3 -0.286 3.674 3.960 -0.002 0.000 0.283 28 G C -0.101 174.886 174.900 0.144 0.000 1.177 28 G CA 0.335 45.532 45.100 0.162 0.000 0.978 28 G HN 0.744 nan 8.290 nan 0.000 0.554 29 I N 2.732 123.332 120.570 0.050 0.000 2.234 29 I HA 0.472 4.641 4.170 -0.002 0.000 0.287 29 I C 1.444 177.660 176.117 0.166 0.000 1.131 29 I CA 0.957 62.200 61.300 -0.094 0.000 1.335 29 I CB 0.197 37.768 38.000 -0.715 0.000 1.511 29 I HN 1.787 nan 8.210 nan 0.000 0.588 30 G N 2.799 111.770 108.800 0.284 0.000 2.198 30 G HA2 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G HA3 -0.354 3.605 3.960 -0.002 0.000 0.260 30 G C 0.197 175.229 174.900 0.219 0.000 1.025 30 G CA 0.037 45.339 45.100 0.338 0.000 0.769 30 G HN 0.746 nan 8.290 nan 0.000 0.507 31 H N -0.292 118.854 119.070 0.126 0.000 2.911 31 H HA 0.512 5.067 4.556 -0.002 0.000 0.273 31 H C 0.770 176.090 175.328 -0.014 0.000 1.157 31 H CA -0.825 55.249 56.048 0.042 0.000 1.402 31 H CB 0.284 30.093 29.762 0.079 0.000 1.463 31 H HN 0.374 nan 8.280 nan 0.000 0.475 32 L N 5.417 126.412 121.223 -0.380 0.000 2.499 32 L HA 0.015 4.354 4.340 -0.002 0.000 0.273 32 L C -0.122 176.588 176.870 -0.266 0.000 1.195 32 L CA 0.573 55.257 54.840 -0.260 0.000 0.882 32 L CB 0.266 42.185 42.059 -0.234 0.000 1.133 32 L HN 0.862 nan 8.230 nan 0.000 0.483 33 L N 2.987 124.164 121.223 -0.076 0.000 2.269 33 L HA 0.258 4.597 4.340 -0.002 0.000 0.200 33 L C 0.791 177.641 176.870 -0.033 0.000 1.069 33 L CA 0.732 55.571 54.840 -0.001 0.000 0.804 33 L CB -0.016 42.082 42.059 0.065 0.000 0.987 33 L HN 0.800 nan 8.230 nan 0.000 0.468 34 T N -1.728 112.807 114.554 -0.031 0.000 2.886 34 T HA 0.205 4.554 4.350 -0.002 0.000 0.330 34 T C -0.419 174.194 174.700 -0.146 0.000 1.488 34 T CA -0.641 61.420 62.100 -0.065 0.000 1.054 34 T CB 1.525 70.397 68.868 0.007 0.000 1.348 34 T HN -0.005 nan 8.240 nan 0.000 0.489 35 K N 1.235 121.454 120.400 -0.300 0.000 2.404 35 K HA 0.184 4.503 4.320 -0.002 0.000 0.194 35 K C 0.924 177.440 176.600 -0.140 0.000 1.023 35 K CA -0.062 55.875 56.287 -0.583 0.000 1.094 35 K CB 0.333 32.362 32.500 -0.785 0.000 0.841 35 K HN 0.494 nan 8.250 nan 0.000 0.523 36 S N 1.845 117.536 115.700 -0.015 0.000 2.564 36 S HA 0.109 4.578 4.470 -0.002 0.000 0.278 36 S C -1.771 172.945 174.600 0.194 0.000 1.333 36 S CA -1.333 56.911 58.200 0.073 0.000 1.048 36 S CB 0.796 64.026 63.200 0.050 0.000 0.900 36 S HN -0.081 nan 8.310 nan 0.000 0.505 37 P HA 0.067 nan 4.420 nan 0.000 0.233 37 P C 0.176 177.664 177.300 0.313 0.000 1.167 37 P CA 0.357 63.580 63.100 0.206 0.000 0.770 37 P CB -0.025 31.744 31.700 0.117 0.000 0.837 38 S N 0.306 116.132 115.700 0.211 0.000 2.465 38 S HA 0.171 4.640 4.470 -0.002 0.000 0.279 38 S C 1.029 175.605 174.600 -0.040 0.000 1.201 38 S CA -0.703 57.563 58.200 0.111 0.000 1.053 38 S CB 0.067 63.292 63.200 0.043 0.000 0.953 38 S HN -0.116 nan 8.310 nan 0.000 0.488 39 L N 5.893 127.012 121.223 -0.173 0.000 2.265 39 L HA 0.032 4.371 4.340 -0.002 0.000 0.215 39 L C 1.753 178.440 176.870 -0.304 0.000 1.117 39 L CA 1.727 56.245 54.840 -0.535 0.000 0.782 39 L CB -0.593 41.278 42.059 -0.313 0.000 0.914 39 L HN 0.661 nan 8.230 nan 0.000 0.441 40 N N -0.063 118.547 118.700 -0.149 0.000 2.250 40 N HA -0.021 4.718 4.740 -0.002 0.000 0.181 40 N C 1.841 177.299 175.510 -0.088 0.000 1.017 40 N CA 1.264 54.255 53.050 -0.097 0.000 0.866 40 N CB -0.171 38.286 38.487 -0.050 0.000 0.985 40 N HN 0.493 nan 8.380 nan 0.000 0.429 41 A N 1.150 123.927 122.820 -0.072 0.000 1.933 41 A HA -0.014 4.305 4.320 -0.002 0.000 0.218 41 A C 2.350 179.894 177.584 -0.068 0.000 1.175 41 A CA 1.866 53.876 52.037 -0.045 0.000 0.628 41 A CB -0.661 18.334 19.000 -0.009 0.000 0.814 41 A HN 0.310 nan 8.150 nan 0.000 0.444 42 A N -0.244 122.491 122.820 -0.143 0.000 1.902 42 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 42 A C 2.096 179.606 177.584 -0.123 0.000 1.181 42 A CA 1.883 53.820 52.037 -0.167 0.000 0.623 42 A CB -0.402 18.334 19.000 -0.441 0.000 0.818 42 A HN 0.509 nan 8.150 nan 0.000 0.443 43 K N -0.357 119.959 120.400 -0.140 0.000 2.211 43 K HA -0.071 4.249 4.320 -0.002 0.000 0.203 43 K C 2.373 178.943 176.600 -0.049 0.000 1.050 43 K CA 1.198 57.433 56.287 -0.086 0.000 0.945 43 K CB -0.122 32.327 32.500 -0.084 0.000 0.732 43 K HN 0.468 nan 8.250 nan 0.000 0.451 44 S N 0.707 116.379 115.700 -0.046 0.000 2.371 44 S HA -0.114 4.356 4.470 -0.002 0.000 0.224 44 S C 1.772 176.363 174.600 -0.016 0.000 1.029 44 S CA 0.985 59.168 58.200 -0.027 0.000 0.978 44 S CB -0.042 63.143 63.200 -0.026 0.000 0.833 44 S HN 0.175 nan 8.310 nan 0.000 0.466 45 E N 0.973 121.165 120.200 -0.014 0.000 2.106 45 E HA -0.087 4.262 4.350 -0.002 0.000 0.192 45 E C 2.067 178.678 176.600 0.018 0.000 0.984 45 E CA 0.798 57.202 56.400 0.006 0.000 0.806 45 E CB -0.604 29.104 29.700 0.012 0.000 0.750 45 E HN 0.483 nan 8.360 nan 0.000 0.458 46 L N 1.919 123.147 121.223 0.008 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.002 0.000 0.210 46 L C 1.544 178.413 176.870 -0.002 0.000 1.073 46 L CA 1.974 56.819 54.840 0.010 0.000 0.748 46 L CB -0.540 41.520 42.059 0.002 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.417 119.979 120.400 -0.007 0.000 2.144 47 D HA -0.224 4.415 4.640 -0.002 0.000 0.199 47 D C 2.131 178.428 176.300 -0.005 0.000 0.984 47 D CA 1.393 55.389 54.000 -0.008 0.000 0.834 47 D CB -0.075 40.719 40.800 -0.010 0.000 0.955 47 D HN 0.442 nan 8.370 nan 0.000 0.465 48 K N 0.680 121.079 120.400 -0.002 0.000 2.057 48 K HA -0.067 4.252 4.320 -0.002 0.000 0.206 48 K C 1.989 178.590 176.600 0.002 0.000 1.050 48 K CA 1.292 57.580 56.287 0.002 0.000 0.935 48 K CB -0.031 32.472 32.500 0.005 0.000 0.715 48 K HN 0.015 nan 8.250 nan 0.000 0.439 49 A N 0.990 123.812 122.820 0.004 0.000 1.930 49 A HA -0.085 4.234 4.320 -0.002 0.000 0.217 49 A C 1.946 179.511 177.584 -0.030 0.000 1.175 49 A CA 1.195 53.226 52.037 -0.011 0.000 0.627 49 A CB -0.302 18.687 19.000 -0.018 0.000 0.815 49 A HN 0.318 nan 8.150 nan 0.000 0.443 50 I N -1.824 118.732 120.570 -0.025 0.000 2.867 50 I HA 0.133 4.302 4.170 -0.002 0.000 0.265 50 I C 1.850 177.960 176.117 -0.011 0.000 1.162 50 I CA 1.371 62.658 61.300 -0.022 0.000 1.471 50 I CB -1.360 36.629 38.000 -0.019 0.000 1.123 50 I HN 0.521 nan 8.210 nan 0.000 0.440 51 G N 2.548 111.343 108.800 -0.008 0.000 2.132 51 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.234 51 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.234 51 G C 0.419 175.316 174.900 -0.004 0.000 0.989 51 G CA 0.434 45.531 45.100 -0.005 0.000 0.676 51 G HN 0.582 nan 8.290 nan 0.000 0.522 52 R N -1.605 118.892 120.500 -0.005 0.000 2.795 52 R HA 0.592 4.931 4.340 -0.002 0.000 0.268 52 R C -1.248 175.049 176.300 -0.005 0.000 1.041 52 R CA -0.967 55.130 56.100 -0.004 0.000 0.927 52 R CB 0.355 30.653 30.300 -0.003 0.000 1.235 52 R HN -0.010 nan 8.270 nan 0.000 0.463 53 N N 0.111 118.808 118.700 -0.005 0.000 2.415 53 N HA 0.212 4.951 4.740 -0.002 0.000 0.246 53 N C -0.268 175.239 175.510 -0.005 0.000 1.078 53 N CA -0.298 52.748 53.050 -0.006 0.000 0.942 53 N CB 0.805 39.289 38.487 -0.005 0.000 1.140 53 N HN 0.522 nan 8.380 nan 0.000 0.501 54 C N 1.400 120.697 119.300 -0.005 0.000 2.674 54 C HA 0.241 4.700 4.460 -0.002 0.000 0.276 54 C C 1.046 176.034 174.990 -0.002 0.000 1.300 54 C CA -0.325 58.691 59.018 -0.002 0.000 1.732 54 C CB -1.417 26.323 27.740 -0.001 0.000 2.076 54 C HN 0.955 nan 8.230 nan 0.000 0.548 55 N N 0.063 118.758 118.700 -0.007 0.000 2.758 55 N HA -0.123 4.616 4.740 -0.002 0.000 0.248 55 N C 0.704 176.210 175.510 -0.007 0.000 1.076 55 N CA 1.366 54.411 53.050 -0.009 0.000 0.696 55 N CB -1.319 37.166 38.487 -0.004 0.000 0.979 55 N HN 0.916 nan 8.380 nan 0.000 0.550 56 G N -2.569 106.225 108.800 -0.010 0.000 2.168 56 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.263 56 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.263 56 G C -0.009 174.903 174.900 0.020 0.000 0.977 56 G CA 0.581 45.679 45.100 -0.003 0.000 0.659 56 G HN 1.031 nan 8.290 nan 0.000 0.533 57 V N 1.439 121.364 119.914 0.018 0.000 2.841 57 V HA 0.809 4.928 4.120 -0.002 0.000 0.310 57 V C 0.349 176.457 176.094 0.023 0.000 1.090 57 V CA -0.402 61.915 62.300 0.027 0.000 0.930 57 V CB 2.109 33.945 31.823 0.022 0.000 1.014 57 V HN 0.791 nan 8.190 nan 0.000 0.425 58 I N 0.358 120.945 120.570 0.029 0.000 3.145 58 I HA 0.879 5.048 4.170 -0.002 0.000 0.313 58 I C 0.124 176.254 176.117 0.022 0.000 1.122 58 I CA -0.616 60.697 61.300 0.022 0.000 0.987 58 I CB 2.571 40.585 38.000 0.023 0.000 1.236 58 I HN 0.683 nan 8.210 nan 0.000 0.453 59 T N -0.845 113.719 114.554 0.017 0.000 2.881 59 T HA 0.312 4.661 4.350 -0.002 0.000 0.278 59 T C 0.788 175.500 174.700 0.020 0.000 0.982 59 T CA -0.444 61.666 62.100 0.016 0.000 0.989 59 T CB 1.766 70.641 68.868 0.011 0.000 1.058 59 T HN 0.891 nan 8.240 nan 0.000 0.529 60 K N 0.364 120.774 120.400 0.018 0.000 2.032 60 K HA -0.199 4.121 4.320 -0.002 0.000 0.209 60 K C 1.676 178.293 176.600 0.029 0.000 1.048 60 K CA 2.182 58.481 56.287 0.021 0.000 0.927 60 K CB -0.486 32.022 32.500 0.014 0.000 0.712 60 K HN 0.720 nan 8.250 nan 0.000 0.441 61 D N 0.188 120.602 120.400 0.022 0.000 2.133 61 D HA -0.164 4.476 4.640 -0.002 0.000 0.195 61 D C 1.676 177.994 176.300 0.030 0.000 0.997 61 D CA 1.555 55.569 54.000 0.023 0.000 0.840 61 D CB 0.106 40.913 40.800 0.012 0.000 0.947 61 D HN 0.336 nan 8.370 nan 0.000 0.452 62 E N -0.038 120.176 120.200 0.024 0.000 2.072 62 E HA -0.132 4.217 4.350 -0.002 0.000 0.191 62 E C 2.115 178.734 176.600 0.032 0.000 0.985 62 E CA 0.886 57.298 56.400 0.019 0.000 0.801 62 E CB -0.077 29.628 29.700 0.009 0.000 0.750 62 E HN 0.261 nan 8.360 nan 0.000 0.452 63 A N 1.244 124.091 122.820 0.045 0.000 1.902 63 A HA -0.233 4.086 4.320 -0.002 0.000 0.217 63 A C 1.902 179.564 177.584 0.129 0.000 1.181 63 A CA 1.473 53.550 52.037 0.067 0.000 0.623 63 A CB -0.340 18.692 19.000 0.053 0.000 0.818 63 A HN 0.145 nan 8.150 nan 0.000 0.443 64 E N -0.659 119.620 120.200 0.131 0.000 2.152 64 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 64 E C 2.047 178.767 176.600 0.200 0.000 0.983 64 E CA 1.184 57.709 56.400 0.209 0.000 0.818 64 E CB -0.057 29.723 29.700 0.133 0.000 0.758 64 E HN 0.682 nan 8.360 nan 0.000 0.467 65 K N 1.063 121.532 120.400 0.115 0.000 2.025 65 K HA -0.137 4.182 4.320 -0.002 0.000 0.207 65 K C 2.031 178.699 176.600 0.113 0.000 1.049 65 K CA 0.950 57.288 56.287 0.086 0.000 0.933 65 K CB -0.046 32.479 32.500 0.041 0.000 0.714 65 K HN 0.061 nan 8.250 nan 0.000 0.438 66 L N 0.269 121.549 121.223 0.094 0.000 2.042 66 L HA -0.172 4.167 4.340 -0.002 0.000 0.210 66 L C 2.442 179.484 176.870 0.286 0.000 1.076 66 L CA 1.461 56.342 54.840 0.068 0.000 0.749 66 L CB -0.503 41.486 42.059 -0.115 0.000 0.893 66 L HN 0.277 nan 8.230 nan 0.000 0.432 67 F N 1.089 121.143 119.950 0.174 0.000 2.102 67 F HA -0.286 4.241 4.527 -0.001 0.000 0.298 67 F C 2.267 178.266 175.800 0.331 0.000 1.105 67 F CA 1.723 59.895 58.000 0.286 0.000 1.239 67 F CB -0.064 39.093 39.000 0.262 0.000 0.991 67 F HN 0.165 nan 8.300 nan 0.000 0.474 68 N N -0.118 118.761 118.700 0.298 0.000 2.104 68 N HA -0.257 4.482 4.740 -0.002 0.000 0.190 68 N C 1.649 177.261 175.510 0.170 0.000 1.024 68 N CA 1.625 54.797 53.050 0.203 0.000 0.853 68 N CB -0.212 38.333 38.487 0.096 0.000 1.008 68 N HN 0.459 nan 8.380 nan 0.000 0.424 69 Q N 0.464 120.362 119.800 0.162 0.000 2.096 69 Q HA -0.163 4.176 4.340 -0.002 0.000 0.204 69 Q C 1.127 177.217 176.000 0.150 0.000 0.982 69 Q CA 1.218 57.099 55.803 0.130 0.000 0.850 69 Q CB 0.011 28.813 28.738 0.107 0.000 0.901 69 Q HN 0.409 nan 8.270 nan 0.000 0.422 70 D N -0.090 120.453 120.400 0.239 0.000 2.144 70 D HA -0.110 4.529 4.640 -0.002 0.000 0.200 70 D C 1.989 178.438 176.300 0.249 0.000 0.978 70 D CA 0.884 55.034 54.000 0.250 0.000 0.833 70 D CB -0.121 40.885 40.800 0.342 0.000 0.961 70 D HN 0.061 nan 8.370 nan 0.000 0.470 71 V N 0.991 121.024 119.914 0.199 0.000 2.358 71 V HA -0.222 3.897 4.120 -0.002 0.000 0.246 71 V C 2.126 178.217 176.094 -0.005 0.000 1.047 71 V CA 1.768 64.062 62.300 -0.009 0.000 1.035 71 V CB -0.468 31.025 31.823 -0.549 0.000 0.658 71 V HN 0.075 nan 8.190 nan 0.000 0.452 72 D N 0.364 120.784 120.400 0.033 0.000 2.104 72 D HA -0.174 4.465 4.640 -0.002 0.000 0.194 72 D C 2.132 178.443 176.300 0.018 0.000 0.994 72 D CA 1.655 55.674 54.000 0.032 0.000 0.830 72 D CB -0.181 40.651 40.800 0.054 0.000 0.959 72 D HN 0.361 nan 8.370 nan 0.000 0.452 73 A N 0.352 123.192 122.820 0.035 0.000 1.933 73 A HA 0.004 4.323 4.320 -0.002 0.000 0.218 73 A C 2.345 179.929 177.584 -0.001 0.000 1.175 73 A CA 2.237 54.283 52.037 0.016 0.000 0.628 73 A CB -1.062 17.952 19.000 0.023 0.000 0.814 73 A HN 0.333 nan 8.150 nan 0.000 0.444 74 A N -0.515 122.318 122.820 0.023 0.000 1.877 74 A HA -0.013 4.306 4.320 -0.002 0.000 0.216 74 A C 2.248 179.813 177.584 -0.032 0.000 1.186 74 A CA 1.831 53.880 52.037 0.021 0.000 0.620 74 A CB -1.050 18.015 19.000 0.109 0.000 0.822 74 A HN 0.393 nan 8.150 nan 0.000 0.443 75 V N 0.123 120.008 119.914 -0.048 0.000 2.255 75 V HA -0.313 3.806 4.120 -0.002 0.000 0.247 75 V C 2.667 178.667 176.094 -0.157 0.000 1.051 75 V CA 2.411 64.638 62.300 -0.121 0.000 1.018 75 V CB -0.857 30.915 31.823 -0.086 0.000 0.641 75 V HN 0.532 nan 8.190 nan 0.000 0.445 76 R N -0.035 120.411 120.500 -0.090 0.000 2.105 76 R HA -0.128 4.211 4.340 -0.002 0.000 0.239 76 R C 2.452 178.705 176.300 -0.079 0.000 1.135 76 R CA 1.457 57.511 56.100 -0.077 0.000 0.967 76 R CB -0.843 29.433 30.300 -0.040 0.000 0.861 76 R HN 0.622 nan 8.270 nan 0.000 0.442 77 G N 1.150 109.910 108.800 -0.068 0.000 2.418 77 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.217 77 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.217 77 G C 1.448 176.301 174.900 -0.079 0.000 1.158 77 G CA 0.533 45.597 45.100 -0.060 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.545 78 I N 0.458 120.957 120.570 -0.118 0.000 2.226 78 I HA -0.142 4.027 4.170 -0.002 0.000 0.245 78 I C 2.588 178.607 176.117 -0.163 0.000 1.100 78 I CA 0.787 61.998 61.300 -0.147 0.000 1.374 78 I CB -0.136 37.707 38.000 -0.262 0.000 1.057 78 I HN 0.123 nan 8.210 nan 0.000 0.413 79 L N -0.146 120.955 121.223 -0.204 0.000 2.275 79 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 79 L C 2.313 179.136 176.870 -0.079 0.000 1.119 79 L CA 1.011 55.757 54.840 -0.157 0.000 0.790 79 L CB -0.443 41.519 42.059 -0.161 0.000 0.919 79 L HN 0.165 nan 8.230 nan 0.000 0.443 80 R N -0.680 119.780 120.500 -0.067 0.000 2.312 80 R HA 0.081 4.420 4.340 -0.002 0.000 0.205 80 R C 0.539 176.821 176.300 -0.031 0.000 0.904 80 R CA -0.168 55.908 56.100 -0.040 0.000 1.052 80 R CB 0.128 30.406 30.300 -0.036 0.000 1.014 80 R HN 0.204 nan 8.270 nan 0.000 0.503 81 N N 0.508 119.187 118.700 -0.035 0.000 2.434 81 N HA 0.099 4.838 4.740 -0.002 0.000 0.272 81 N C 0.327 175.832 175.510 -0.010 0.000 1.040 81 N CA 0.073 53.111 53.050 -0.021 0.000 0.956 81 N CB 1.806 40.280 38.487 -0.022 0.000 1.108 81 N HN 0.017 nan 8.380 nan 0.000 0.481 82 A N 3.995 126.812 122.820 -0.004 0.000 2.121 82 A HA -0.071 4.248 4.320 -0.002 0.000 0.218 82 A C 1.851 179.440 177.584 0.009 0.000 1.154 82 A CA 1.283 53.321 52.037 0.003 0.000 0.679 82 A CB 0.046 19.048 19.000 0.002 0.000 0.795 82 A HN 0.712 nan 8.150 nan 0.000 0.458 83 K N -0.779 119.627 120.400 0.010 0.000 2.242 83 K HA 0.301 4.621 4.320 -0.002 0.000 0.200 83 K C 1.597 178.211 176.600 0.024 0.000 1.050 83 K CA 0.444 56.740 56.287 0.016 0.000 0.981 83 K CB -0.045 32.465 32.500 0.016 0.000 0.795 83 K HN 0.447 nan 8.250 nan 0.000 0.477 84 L N 0.321 121.557 121.223 0.021 0.000 2.168 84 L HA 0.032 4.371 4.340 -0.002 0.000 0.203 84 L C 2.329 179.239 176.870 0.067 0.000 1.078 84 L CA 0.769 55.631 54.840 0.037 0.000 0.780 84 L CB -0.298 41.771 42.059 0.016 0.000 0.939 84 L HN 0.072 nan 8.230 nan 0.000 0.451 85 K N 0.704 121.126 120.400 0.037 0.000 2.044 85 K HA -0.190 4.129 4.320 -0.002 0.000 0.210 85 K C -0.562 176.102 176.600 0.107 0.000 1.049 85 K CA 1.831 58.150 56.287 0.053 0.000 0.927 85 K CB -0.781 31.727 32.500 0.013 0.000 0.713 85 K HN 0.177 nan 8.250 nan 0.000 0.443 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.471 178.823 177.300 0.086 0.000 1.150 86 P CA 0.995 64.137 63.100 0.070 0.000 0.832 86 P CB -0.013 31.711 31.700 0.041 0.000 0.787 87 V N -1.096 118.874 119.914 0.094 0.000 2.307 87 V HA -0.257 3.862 4.120 -0.002 0.000 0.245 87 V C 2.482 178.659 176.094 0.139 0.000 1.045 87 V CA 1.652 64.010 62.300 0.096 0.000 1.024 87 V CB -1.606 30.264 31.823 0.079 0.000 0.651 87 V HN -0.020 nan 8.190 nan 0.000 0.449 88 Y N 1.600 121.928 120.300 0.047 0.000 2.114 88 Y HA -0.296 4.252 4.550 -0.003 0.000 0.282 88 Y C 2.437 178.365 175.900 0.048 0.000 1.165 88 Y CA 2.229 60.360 58.100 0.052 0.000 1.148 88 Y CB -0.316 38.165 38.460 0.035 0.000 0.972 88 Y HN 0.298 nan 8.280 nan 0.000 0.504 89 D N -0.847 119.696 120.400 0.239 0.000 2.178 89 D HA -0.162 4.477 4.640 -0.002 0.000 0.201 89 D C 2.346 178.678 176.300 0.053 0.000 0.980 89 D CA 1.593 55.678 54.000 0.140 0.000 0.842 89 D CB -0.453 40.422 40.800 0.126 0.000 0.948 89 D HN 0.491 nan 8.370 nan 0.000 0.472 90 S N -0.618 115.115 115.700 0.055 0.000 2.522 90 S HA 0.023 4.492 4.470 -0.002 0.000 0.227 90 S C 1.006 175.638 174.600 0.053 0.000 0.986 90 S CA -0.115 58.114 58.200 0.048 0.000 0.929 90 S CB -0.113 63.118 63.200 0.051 0.000 0.769 90 S HN 0.086 nan 8.310 nan 0.000 0.529 91 L N 2.416 123.643 121.223 0.007 0.000 2.399 91 L HA 0.433 4.772 4.340 -0.002 0.000 0.265 91 L C 0.229 177.056 176.870 -0.072 0.000 1.089 91 L CA -0.982 53.862 54.840 0.006 0.000 0.802 91 L CB 0.686 42.727 42.059 -0.030 0.000 1.180 91 L HN 0.322 nan 8.230 nan 0.000 0.454 92 D N 0.410 120.773 120.400 -0.062 0.000 2.371 92 D HA 0.243 4.882 4.640 -0.002 0.000 0.242 92 D C 0.918 177.121 176.300 -0.161 0.000 1.218 92 D CA -0.054 53.887 54.000 -0.098 0.000 0.945 92 D CB 0.914 41.654 40.800 -0.099 0.000 1.137 92 D HN 0.547 nan 8.370 nan 0.000 0.464 93 A N 0.382 123.123 122.820 -0.133 0.000 1.908 93 A HA -0.157 4.162 4.320 -0.002 0.000 0.218 93 A C 2.148 179.627 177.584 -0.174 0.000 1.181 93 A CA 1.692 53.656 52.037 -0.123 0.000 0.627 93 A CB -1.079 17.896 19.000 -0.041 0.000 0.818 93 A HN 0.445 nan 8.150 nan 0.000 0.445 94 V N -0.225 119.523 119.914 -0.278 0.000 2.323 94 V HA -0.227 3.892 4.120 -0.002 0.000 0.244 94 V C 2.578 178.357 176.094 -0.526 0.000 1.041 94 V CA 2.094 64.068 62.300 -0.543 0.000 1.025 94 V CB -0.830 30.521 31.823 -0.788 0.000 0.656 94 V HN 0.514 nan 8.190 nan 0.000 0.451 95 R N -0.208 120.052 120.500 -0.400 0.000 2.120 95 R HA -0.121 4.218 4.340 -0.002 0.000 0.234 95 R C 2.533 178.707 176.300 -0.210 0.000 1.123 95 R CA 1.295 57.215 56.100 -0.301 0.000 0.975 95 R CB -0.345 29.854 30.300 -0.168 0.000 0.866 95 R HN 0.462 nan 8.270 nan 0.000 0.446 96 R N -0.085 120.273 120.500 -0.237 0.000 2.091 96 R HA -0.150 4.190 4.340 -0.002 0.000 0.238 96 R C 2.399 178.632 176.300 -0.112 0.000 1.136 96 R CA 1.623 57.558 56.100 -0.274 0.000 0.959 96 R CB -0.451 29.547 30.300 -0.503 0.000 0.856 96 R HN 0.269 nan 8.270 nan 0.000 0.437 97 C N -0.176 119.033 119.300 -0.152 0.000 2.413 97 C HA -0.106 4.353 4.460 -0.002 0.000 0.277 97 C C 2.892 177.781 174.990 -0.168 0.000 1.265 97 C CA 0.786 59.748 59.018 -0.094 0.000 1.752 97 C CB -0.961 26.776 27.740 -0.004 0.000 1.998 97 C HN 0.612 nan 8.230 nan 0.000 0.489 98 A N -0.163 122.435 122.820 -0.370 0.000 1.902 98 A HA -0.141 4.178 4.320 -0.002 0.000 0.217 98 A C 2.024 179.406 177.584 -0.336 0.000 1.181 98 A CA 1.606 53.290 52.037 -0.589 0.000 0.623 98 A CB -0.592 17.545 19.000 -1.438 0.000 0.818 98 A HN 0.496 nan 8.150 nan 0.000 0.443 99 L N -0.097 121.097 121.223 -0.048 0.000 2.093 99 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 99 L C 2.192 179.129 176.870 0.111 0.000 1.085 99 L CA 1.453 56.422 54.840 0.214 0.000 0.755 99 L CB -0.355 41.894 42.059 0.316 0.000 0.904 99 L HN 0.435 nan 8.230 nan 0.000 0.435 100 I N -0.411 120.217 120.570 0.096 0.000 2.286 100 I HA -0.304 3.865 4.170 -0.002 0.000 0.248 100 I C 2.351 178.507 176.117 0.065 0.000 1.115 100 I CA 1.282 62.630 61.300 0.081 0.000 1.392 100 I CB -0.604 37.430 38.000 0.056 0.000 1.065 100 I HN 0.435 nan 8.210 nan 0.000 0.418 101 N N 1.469 120.180 118.700 0.019 0.000 2.043 101 N HA -0.193 4.546 4.740 -0.002 0.000 0.193 101 N C 1.980 177.559 175.510 0.115 0.000 1.037 101 N CA 1.780 54.859 53.050 0.048 0.000 0.851 101 N CB -0.116 38.385 38.487 0.023 0.000 1.027 101 N HN 0.269 nan 8.380 nan 0.000 0.422 102 M N 0.062 119.680 119.600 0.030 0.000 2.080 102 M HA -0.151 4.328 4.480 -0.002 0.000 0.260 102 M C 2.235 178.495 176.300 -0.067 0.000 1.068 102 M CA 1.220 56.455 55.300 -0.108 0.000 1.109 102 M CB -0.234 32.183 32.600 -0.304 0.000 1.342 102 M HN -0.041 nan 8.290 nan 0.000 0.405 103 V N -0.277 119.635 119.914 -0.004 0.000 2.427 103 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 103 V C 2.085 178.224 176.094 0.075 0.000 1.051 103 V CA 1.758 64.064 62.300 0.009 0.000 1.048 103 V CB -0.769 31.063 31.823 0.015 0.000 0.666 103 V HN 0.378 nan 8.190 nan 0.000 0.456 104 F N 0.522 120.465 119.950 -0.012 0.000 2.134 104 F HA -0.223 4.303 4.527 -0.002 0.000 0.299 104 F C 2.543 178.367 175.800 0.039 0.000 1.097 104 F CA 2.319 60.333 58.000 0.023 0.000 1.264 104 F CB -0.075 38.957 39.000 0.052 0.000 1.001 104 F HN 0.112 nan 8.300 nan 0.000 0.479 105 Q N -0.044 119.929 119.800 0.288 0.000 2.062 105 Q HA -0.156 4.183 4.340 -0.002 0.000 0.196 105 Q C 2.067 178.113 176.000 0.076 0.000 0.967 105 Q CA 1.729 57.659 55.803 0.211 0.000 0.832 105 Q CB -0.059 28.840 28.738 0.269 0.000 0.899 105 Q HN 0.614 nan 8.270 nan 0.000 0.442 106 M N -1.913 117.695 119.600 0.014 0.000 2.333 106 M HA 0.343 4.822 4.480 -0.002 0.000 0.257 106 M C 0.315 176.599 176.300 -0.027 0.000 1.078 106 M CA 0.705 55.998 55.300 -0.011 0.000 1.005 106 M CB 1.142 33.711 32.600 -0.052 0.000 1.444 106 M HN 0.113 nan 8.290 nan 0.000 0.496 107 G N 1.995 110.767 108.800 -0.047 0.000 2.731 107 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.686 107 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.686 107 G C -0.082 174.793 174.900 -0.042 0.000 1.395 107 G CA 0.111 45.181 45.100 -0.050 0.000 0.870 107 G HN 0.598 nan 8.290 nan 0.000 0.591 108 E N -0.220 119.958 120.200 -0.037 0.000 2.049 108 E HA -0.195 4.155 4.350 -0.002 0.000 0.198 108 E C 2.661 179.253 176.600 -0.014 0.000 1.007 108 E CA 2.255 58.638 56.400 -0.029 0.000 0.809 108 E CB -0.189 29.494 29.700 -0.028 0.000 0.749 108 E HN 0.668 nan 8.360 nan 0.000 0.450 109 T N -0.337 114.213 114.554 -0.007 0.000 2.720 109 T HA -0.150 4.199 4.350 -0.002 0.000 0.268 109 T C 1.702 176.424 174.700 0.037 0.000 1.037 109 T CA 1.253 63.359 62.100 0.011 0.000 1.144 109 T CB -0.640 68.233 68.868 0.007 0.000 0.864 109 T HN 0.407 nan 8.240 nan 0.000 0.444 110 G N 0.898 109.719 108.800 0.036 0.000 2.418 110 G HA2 -0.159 3.800 3.960 -0.002 0.000 0.217 110 G HA3 -0.159 3.800 3.960 -0.002 0.000 0.217 110 G C 1.700 176.674 174.900 0.122 0.000 1.158 110 G CA 0.872 46.025 45.100 0.088 0.000 0.771 110 G HN 0.448 nan 8.290 nan 0.000 0.545 111 V N 1.541 121.436 119.914 -0.032 0.000 2.358 111 V HA -0.060 4.059 4.120 -0.002 0.000 0.246 111 V C 3.293 179.401 176.094 0.024 0.000 1.047 111 V CA 1.735 63.940 62.300 -0.159 0.000 1.035 111 V CB -0.782 30.907 31.823 -0.223 0.000 0.658 111 V HN 0.453 nan 8.190 nan 0.000 0.452 112 A N 0.737 123.581 122.820 0.039 0.000 2.076 112 A HA -0.107 4.212 4.320 -0.002 0.000 0.220 112 A C 2.288 179.934 177.584 0.103 0.000 1.160 112 A CA 1.712 53.783 52.037 0.056 0.000 0.653 112 A CB -0.963 18.055 19.000 0.029 0.000 0.801 112 A HN 0.560 nan 8.150 nan 0.000 0.455 113 G N -1.746 107.151 108.800 0.162 0.000 2.598 113 G HA2 0.015 3.974 3.960 -0.002 0.000 0.215 113 G HA3 0.015 3.974 3.960 -0.002 0.000 0.215 113 G C 0.621 175.618 174.900 0.162 0.000 1.131 113 G CA 0.054 45.241 45.100 0.145 0.000 0.785 113 G HN 0.496 nan 8.290 nan 0.000 0.539 114 F N 2.122 122.054 119.950 -0.031 0.000 2.833 114 F HA 0.154 4.679 4.527 -0.003 0.000 0.327 114 F C 2.031 177.811 175.800 -0.034 0.000 1.184 114 F CA -0.611 57.370 58.000 -0.032 0.000 1.328 114 F CB -0.155 38.812 39.000 -0.055 0.000 1.440 114 F HN -0.048 nan 8.300 nan 0.000 0.569 115 T N -0.185 114.421 114.554 0.087 0.000 2.592 115 T HA -0.305 4.044 4.350 -0.002 0.000 0.267 115 T C 1.952 176.668 174.700 0.026 0.000 1.060 115 T CA 1.970 64.095 62.100 0.041 0.000 1.167 115 T CB -0.155 68.720 68.868 0.012 0.000 0.863 115 T HN 0.413 nan 8.240 nan 0.000 0.431 116 N N 0.921 119.628 118.700 0.012 0.000 2.120 116 N HA -0.031 4.708 4.740 -0.002 0.000 0.188 116 N C 2.203 177.716 175.510 0.004 0.000 1.024 116 N CA 1.138 54.187 53.050 -0.001 0.000 0.852 116 N CB -0.565 37.913 38.487 -0.015 0.000 1.003 116 N HN 0.313 nan 8.380 nan 0.000 0.424 117 S N 1.376 117.100 115.700 0.040 0.000 2.383 117 S HA 0.058 4.527 4.470 -0.002 0.000 0.227 117 S C 2.170 176.752 174.600 -0.029 0.000 1.026 117 S CA 0.522 58.739 58.200 0.029 0.000 0.981 117 S CB -0.208 63.064 63.200 0.119 0.000 0.818 117 S HN 0.240 nan 8.310 nan 0.000 0.472 118 L N 1.084 122.306 121.223 -0.002 0.000 2.046 118 L HA -0.092 4.247 4.340 -0.002 0.000 0.208 118 L C 2.760 179.608 176.870 -0.037 0.000 1.077 118 L CA 1.297 56.120 54.840 -0.028 0.000 0.747 118 L CB -0.492 41.571 42.059 0.006 0.000 0.896 118 L HN 0.266 nan 8.230 nan 0.000 0.432 119 R N 0.480 120.963 120.500 -0.029 0.000 2.081 119 R HA -0.159 4.180 4.340 -0.002 0.000 0.235 119 R C 2.316 178.573 176.300 -0.072 0.000 1.131 119 R CA 1.501 57.576 56.100 -0.041 0.000 0.960 119 R CB -0.136 30.145 30.300 -0.032 0.000 0.856 119 R HN 0.288 nan 8.270 nan 0.000 0.436 120 M N 0.430 119.983 119.600 -0.077 0.000 2.175 120 M HA -0.147 4.332 4.480 -0.002 0.000 0.264 120 M C 2.241 178.441 176.300 -0.168 0.000 1.063 120 M CA 1.480 56.711 55.300 -0.115 0.000 1.119 120 M CB -0.173 32.377 32.600 -0.084 0.000 1.377 120 M HN 0.174 nan 8.290 nan 0.000 0.415 121 L N -0.359 120.791 121.223 -0.121 0.000 2.046 121 L HA -0.228 4.111 4.340 -0.002 0.000 0.208 121 L C 2.680 179.482 176.870 -0.112 0.000 1.077 121 L CA 1.377 56.170 54.840 -0.078 0.000 0.747 121 L CB -0.706 41.312 42.059 -0.067 0.000 0.896 121 L HN 0.400 nan 8.230 nan 0.000 0.432 122 Q N 0.169 119.922 119.800 -0.080 0.000 2.135 122 Q HA -0.238 4.101 4.340 -0.002 0.000 0.204 122 Q C 1.651 177.574 176.000 -0.129 0.000 0.981 122 Q CA 1.558 57.324 55.803 -0.062 0.000 0.856 122 Q CB 0.097 28.814 28.738 -0.035 0.000 0.902 122 Q HN 0.547 nan 8.270 nan 0.000 0.425 123 E N -0.098 119.990 120.200 -0.185 0.000 2.502 123 E HA -0.027 4.322 4.350 -0.002 0.000 0.194 123 E C -0.431 175.936 176.600 -0.388 0.000 1.062 123 E CA 0.008 56.275 56.400 -0.221 0.000 0.867 123 E CB 0.276 29.869 29.700 -0.178 0.000 0.888 123 E HN 0.180 nan 8.360 nan 0.000 0.510 124 K N 0.680 120.690 120.400 -0.650 0.000 3.117 124 K HA -0.210 4.109 4.320 -0.002 0.000 0.269 124 K C -0.617 175.163 176.600 -1.367 0.000 1.098 124 K CA 0.471 55.900 56.287 -1.429 0.000 0.785 124 K CB -1.356 30.589 32.500 -0.926 0.000 1.242 124 K HN 0.171 nan 8.250 nan 0.000 0.491 125 R N 0.334 120.356 120.500 -0.797 0.000 3.070 125 R HA 0.084 4.423 4.340 -0.002 0.000 0.252 125 R C 0.651 176.805 176.300 -0.244 0.000 1.370 125 R CA -0.293 55.539 56.100 -0.446 0.000 1.482 125 R CB -0.193 29.961 30.300 -0.243 0.000 1.220 125 R HN 0.291 nan 8.270 nan 0.000 0.622 126 W N 1.049 122.344 121.300 -0.008 0.000 2.317 126 W HA -0.217 4.443 4.660 -0.000 0.000 0.318 126 W C 1.136 177.663 176.519 0.014 0.000 1.227 126 W CA 0.754 58.104 57.345 0.007 0.000 1.269 126 W CB -0.189 29.285 29.460 0.024 0.000 1.155 126 W HN 0.350 nan 8.180 nan 0.000 0.484 127 D N 0.110 120.634 120.400 0.207 0.000 2.117 127 D HA -0.147 4.492 4.640 -0.002 0.000 0.198 127 D C 1.795 178.140 176.300 0.076 0.000 0.982 127 D CA 1.650 55.725 54.000 0.125 0.000 0.828 127 D CB -0.397 40.456 40.800 0.088 0.000 0.967 127 D HN 0.170 nan 8.370 nan 0.000 0.464 128 E N 0.588 120.811 120.200 0.037 0.000 2.077 128 E HA -0.061 4.288 4.350 -0.002 0.000 0.193 128 E C 2.016 178.630 176.600 0.023 0.000 0.989 128 E CA 1.179 57.585 56.400 0.011 0.000 0.800 128 E CB -0.291 29.394 29.700 -0.024 0.000 0.746 128 E HN 0.249 nan 8.360 nan 0.000 0.452 129 A N 1.093 123.935 122.820 0.036 0.000 1.930 129 A HA -0.045 4.274 4.320 -0.002 0.000 0.217 129 A C 2.360 179.991 177.584 0.079 0.000 1.175 129 A CA 1.639 53.698 52.037 0.037 0.000 0.627 129 A CB -0.771 18.242 19.000 0.021 0.000 0.815 129 A HN 0.282 nan 8.150 nan 0.000 0.443 130 A N -0.574 122.317 122.820 0.118 0.000 1.902 130 A HA -0.011 4.308 4.320 -0.002 0.000 0.217 130 A C 2.226 179.854 177.584 0.073 0.000 1.181 130 A CA 1.783 53.903 52.037 0.137 0.000 0.623 130 A CB -0.887 18.200 19.000 0.144 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 1.012 120.949 119.914 0.038 0.000 2.358 131 V HA -0.247 3.872 4.120 -0.002 0.000 0.246 131 V C 2.489 178.574 176.094 -0.014 0.000 1.047 131 V CA 2.114 64.409 62.300 -0.009 0.000 1.035 131 V CB -0.864 30.956 31.823 -0.005 0.000 0.658 131 V HN 0.743 nan 8.190 nan 0.000 0.452 132 N N 0.111 118.822 118.700 0.020 0.000 2.142 132 N HA -0.120 4.619 4.740 -0.002 0.000 0.186 132 N C 1.923 177.483 175.510 0.083 0.000 1.023 132 N CA 1.313 54.380 53.050 0.028 0.000 0.852 132 N CB -0.049 38.455 38.487 0.028 0.000 0.998 132 N HN 0.412 nan 8.380 nan 0.000 0.424 133 L N 0.874 122.193 121.223 0.160 0.000 2.131 133 L HA -0.121 4.218 4.340 -0.002 0.000 0.210 133 L C 2.463 179.535 176.870 0.337 0.000 1.092 133 L CA 1.124 56.180 54.840 0.360 0.000 0.759 133 L CB -0.342 41.979 42.059 0.436 0.000 0.903 133 L HN 0.189 nan 8.230 nan 0.000 0.435 134 A N -0.498 122.330 122.820 0.014 0.000 2.119 134 A HA -0.106 4.213 4.320 -0.002 0.000 0.217 134 A C 1.323 178.742 177.584 -0.275 0.000 1.153 134 A CA 0.754 52.516 52.037 -0.457 0.000 0.692 134 A CB -0.248 18.245 19.000 -0.845 0.000 0.799 134 A HN 0.276 nan 8.150 nan 0.000 0.458 135 K N 1.733 122.095 120.400 -0.064 0.000 2.502 135 K HA 0.239 4.558 4.320 -0.002 0.000 0.244 135 K C -0.587 176.036 176.600 0.038 0.000 1.249 135 K CA 0.201 56.478 56.287 -0.017 0.000 1.193 135 K CB -0.124 32.358 32.500 -0.030 0.000 1.674 135 K HN 0.497 nan 8.250 nan 0.000 0.302 136 S N -1.265 114.519 115.700 0.138 0.000 2.570 136 S HA 0.295 4.764 4.470 -0.002 0.000 0.270 136 S C 0.558 175.308 174.600 0.250 0.000 1.149 136 S CA -1.165 57.141 58.200 0.178 0.000 0.837 136 S CB 2.065 65.488 63.200 0.372 0.000 1.124 136 S HN 0.441 nan 8.310 nan 0.000 0.465 137 R N -0.195 120.431 120.500 0.210 0.000 2.091 137 R HA -0.131 4.208 4.340 -0.002 0.000 0.238 137 R C 1.877 178.355 176.300 0.297 0.000 1.136 137 R CA 2.086 58.309 56.100 0.206 0.000 0.959 137 R CB -0.490 29.909 30.300 0.166 0.000 0.856 137 R HN 0.806 nan 8.270 nan 0.000 0.437 138 W N 0.645 122.076 121.300 0.218 0.000 2.302 138 W HA -0.332 4.328 4.660 -0.000 0.000 0.320 138 W C 1.902 178.552 176.519 0.219 0.000 1.241 138 W CA 2.102 59.592 57.345 0.242 0.000 1.264 138 W CB -1.008 28.672 29.460 0.366 0.000 1.154 138 W HN 0.205 nan 8.180 nan 0.000 0.483 139 Y N 1.487 121.797 120.300 0.017 0.000 2.181 139 Y HA -0.236 4.313 4.550 -0.001 0.000 0.288 139 Y C 2.238 178.054 175.900 -0.140 0.000 1.146 139 Y CA 2.741 60.684 58.100 -0.261 0.000 1.164 139 Y CB -1.004 37.413 38.460 -0.071 0.000 0.982 139 Y HN 0.042 nan 8.280 nan 0.000 0.515 140 N N -0.656 118.116 118.700 0.119 0.000 2.166 140 N HA -0.183 4.556 4.740 -0.002 0.000 0.186 140 N C 1.665 177.133 175.510 -0.070 0.000 1.019 140 N CA 1.351 54.415 53.050 0.022 0.000 0.856 140 N CB -0.067 38.483 38.487 0.104 0.000 0.993 140 N HN 0.338 nan 8.380 nan 0.000 0.426 141 Q N -0.513 119.264 119.800 -0.037 0.000 2.096 141 Q HA 0.048 4.387 4.340 -0.002 0.000 0.197 141 Q C 0.586 176.527 176.000 -0.098 0.000 0.964 141 Q CA 1.114 56.894 55.803 -0.038 0.000 0.838 141 Q CB -0.115 28.643 28.738 0.033 0.000 0.906 141 Q HN 0.437 nan 8.270 nan 0.000 0.444 142 T N -1.824 112.624 114.554 -0.177 0.000 3.514 142 T HA 0.288 4.637 4.350 -0.002 0.000 0.259 142 T C -2.250 172.212 174.700 -0.396 0.000 1.466 142 T CA -1.541 60.431 62.100 -0.214 0.000 1.562 142 T CB 1.162 69.958 68.868 -0.121 0.000 0.924 142 T HN -0.079 nan 8.240 nan 0.000 0.678 143 P HA -0.146 nan 4.420 nan 0.000 0.215 143 P C 1.155 178.165 177.300 -0.483 0.000 1.153 143 P CA 1.253 63.933 63.100 -0.700 0.000 0.853 143 P CB 0.086 31.392 31.700 -0.658 0.000 0.788 144 N N -0.483 118.041 118.700 -0.293 0.000 2.084 144 N HA -0.145 4.594 4.740 -0.002 0.000 0.190 144 N C 2.149 177.551 175.510 -0.181 0.000 1.030 144 N CA 0.698 53.627 53.050 -0.202 0.000 0.849 144 N CB -0.353 38.050 38.487 -0.141 0.000 1.012 144 N HN 0.103 nan 8.380 nan 0.000 0.423 145 R N 1.256 121.660 120.500 -0.161 0.000 2.066 145 R HA -0.047 4.293 4.340 -0.002 0.000 0.232 145 R C 2.194 178.426 176.300 -0.113 0.000 1.131 145 R CA 1.359 57.412 56.100 -0.078 0.000 0.955 145 R CB -0.258 30.051 30.300 0.016 0.000 0.851 145 R HN 0.154 nan 8.270 nan 0.000 0.432 146 A N 1.469 124.058 122.820 -0.385 0.000 1.883 146 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 146 A C 2.085 179.545 177.584 -0.207 0.000 1.186 146 A CA 1.860 53.474 52.037 -0.704 0.000 0.624 146 A CB -0.477 17.686 19.000 -1.396 0.000 0.822 146 A HN 0.399 nan 8.150 nan 0.000 0.444 147 K N -0.763 119.556 120.400 -0.135 0.000 2.103 147 K HA -0.151 4.169 4.320 -0.002 0.000 0.207 147 K C 2.347 178.951 176.600 0.007 0.000 1.048 147 K CA 1.545 57.844 56.287 0.020 0.000 0.930 147 K CB -0.182 32.305 32.500 -0.022 0.000 0.716 147 K HN 0.419 nan 8.250 nan 0.000 0.444 148 R N 0.202 120.666 120.500 -0.060 0.000 2.073 148 R HA -0.112 4.227 4.340 -0.002 0.000 0.234 148 R C 2.281 178.624 176.300 0.070 0.000 1.134 148 R CA 1.394 57.428 56.100 -0.111 0.000 0.952 148 R CB -0.434 29.649 30.300 -0.362 0.000 0.850 148 R HN 0.031 nan 8.270 nan 0.000 0.433 149 V N 1.341 121.360 119.914 0.174 0.000 2.343 149 V HA -0.229 3.891 4.120 -0.002 0.000 0.247 149 V C 2.267 178.474 176.094 0.189 0.000 1.051 149 V CA 1.670 64.099 62.300 0.214 0.000 1.036 149 V CB -0.378 31.696 31.823 0.418 0.000 0.654 149 V HN 0.257 nan 8.190 nan 0.000 0.451 150 I N -0.018 120.743 120.570 0.318 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 150 I C 2.541 178.797 176.117 0.231 0.000 1.100 150 I CA 1.874 63.396 61.300 0.370 0.000 1.374 150 I CB -0.548 37.644 38.000 0.319 0.000 1.057 150 I HN 0.292 nan 8.210 nan 0.000 0.413 151 T N -0.185 114.446 114.554 0.127 0.000 2.833 151 T HA -0.153 4.196 4.350 -0.002 0.000 0.269 151 T C 1.869 176.579 174.700 0.015 0.000 1.054 151 T CA 1.886 64.025 62.100 0.065 0.000 1.135 151 T CB -0.276 68.610 68.868 0.030 0.000 0.869 151 T HN 0.386 nan 8.240 nan 0.000 0.466 152 T N 1.284 115.829 114.554 -0.014 0.000 2.788 152 T HA 0.011 4.360 4.350 -0.002 0.000 0.268 152 T C 1.552 176.121 174.700 -0.218 0.000 1.044 152 T CA 1.015 63.016 62.100 -0.165 0.000 1.139 152 T CB -0.440 68.298 68.868 -0.216 0.000 0.867 152 T HN 0.418 nan 8.240 nan 0.000 0.454 153 F N 0.674 120.567 119.950 -0.094 0.000 2.234 153 F HA 0.116 4.643 4.527 -0.001 0.000 0.296 153 F C 2.785 178.465 175.800 -0.200 0.000 1.089 153 F CA 0.383 58.299 58.000 -0.140 0.000 1.343 153 F CB -0.004 39.018 39.000 0.037 0.000 1.040 153 F HN -0.066 nan 8.300 nan 0.000 0.498 154 R N 0.209 120.786 120.500 0.128 0.000 2.066 154 R HA -0.154 4.185 4.340 -0.002 0.000 0.232 154 R C 2.189 178.428 176.300 -0.101 0.000 1.131 154 R CA 2.090 58.238 56.100 0.080 0.000 0.955 154 R CB -0.414 29.953 30.300 0.112 0.000 0.851 154 R HN 0.328 nan 8.270 nan 0.000 0.432 155 T N -4.561 109.905 114.554 -0.147 0.000 3.015 155 T HA 0.186 4.535 4.350 -0.002 0.000 0.250 155 T C 1.262 175.786 174.700 -0.294 0.000 1.057 155 T CA 0.584 62.577 62.100 -0.178 0.000 1.066 155 T CB 0.710 69.520 68.868 -0.096 0.000 0.959 155 T HN 0.397 nan 8.240 nan 0.000 0.488 156 G N 1.719 110.290 108.800 -0.382 0.000 2.153 156 G HA2 -0.210 3.749 3.960 -0.002 0.000 0.252 156 G HA3 -0.210 3.749 3.960 -0.002 0.000 0.252 156 G C 0.240 174.912 174.900 -0.380 0.000 0.994 156 G CA 0.850 45.689 45.100 -0.436 0.000 0.698 156 G HN 1.278 nan 8.290 nan 0.000 0.521 157 T N -4.670 109.687 114.554 -0.328 0.000 2.888 157 T HA 0.592 4.941 4.350 -0.002 0.000 0.288 157 T C 0.348 174.882 174.700 -0.277 0.000 1.063 157 T CA -0.480 61.457 62.100 -0.272 0.000 1.010 157 T CB 1.328 70.142 68.868 -0.089 0.000 1.214 157 T HN 0.308 nan 8.240 nan 0.000 0.533 158 W N 0.318 121.621 121.300 0.005 0.000 3.325 158 W HA 0.254 4.913 4.660 -0.001 0.000 0.370 158 W C 0.901 177.479 176.519 0.099 0.000 1.169 158 W CA -0.580 56.803 57.345 0.063 0.000 1.874 158 W CB 0.066 29.545 29.460 0.032 0.000 1.076 158 W HN 0.735 nan 8.180 nan 0.000 0.684 159 D N 0.966 121.497 120.400 0.218 0.000 2.149 159 D HA -0.242 4.397 4.640 -0.002 0.000 0.194 159 D C 2.228 178.596 176.300 0.115 0.000 1.001 159 D CA 1.874 55.958 54.000 0.139 0.000 0.849 159 D CB -0.568 40.271 40.800 0.064 0.000 0.939 159 D HN 0.195 nan 8.370 nan 0.000 0.449 160 A N -0.731 122.147 122.820 0.098 0.000 2.121 160 A HA -0.140 4.179 4.320 -0.002 0.000 0.218 160 A C 1.329 178.768 177.584 -0.241 0.000 1.154 160 A CA 0.874 52.861 52.037 -0.083 0.000 0.679 160 A CB -0.524 18.384 19.000 -0.153 0.000 0.795 160 A HN 0.311 nan 8.150 nan 0.000 0.458 161 Y N -1.237 119.131 120.300 0.112 0.000 2.467 161 Y HA 0.211 4.760 4.550 -0.002 0.000 0.250 161 Y C 1.778 177.705 175.900 0.044 0.000 1.155 161 Y CA 0.195 58.345 58.100 0.084 0.000 1.249 161 Y CB 0.425 38.956 38.460 0.118 0.000 1.146 161 Y HN 0.148 nan 8.280 nan 0.000 0.524 162 K N -0.002 120.495 120.400 0.162 0.000 2.487 162 K HA -0.012 4.307 4.320 -0.002 0.000 0.192 162 K C 0.980 177.609 176.600 0.049 0.000 1.027 162 K CA 0.277 56.623 56.287 0.098 0.000 1.054 162 K CB 0.119 32.680 32.500 0.102 0.000 0.824 162 K HN 0.218 nan 8.250 nan 0.000 0.510 163 N N 0.323 119.043 118.700 0.034 0.000 2.132 163 N HA -0.041 4.698 4.740 -0.002 0.000 0.187 163 N C 0.373 175.885 175.510 0.004 0.000 1.038 163 N CA 0.747 53.800 53.050 0.006 0.000 0.846 163 N CB -0.030 38.444 38.487 -0.022 0.000 1.012 163 N HN -0.064 nan 8.380 nan 0.000 0.429 164 L N 0.000 121.228 121.223 0.009 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.848 54.840 0.013 0.000 0.813 164 L CB 0.000 42.071 42.059 0.019 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502