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 1vgg_1_F DATA FIRST_RESID 2 DATA SEQUENCE ELKLIPIEKP ENLNVILGQA HFIKTVEDLH EALVTAVPGI RFGLAFSEAS DATA SEQUENCE GKRLVRRSGT DEALVELAVK NLLNLACGHV FLIVLGEGFY PINVLHAVKA DATA SEQUENCE CPEVVRIYAA TANPLKVVVA EEGEQRAILG VXDGFTPLGV EDEAEVAWRK DATA SEQUENCE DLLRRLGYKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.590 176.600 -0.017 0.000 1.382 2 E CA 0.000 56.392 56.400 -0.013 0.000 0.976 2 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 3 L N 3.238 124.451 121.223 -0.017 0.000 2.295 3 L HA 0.551 4.892 4.340 0.001 0.000 0.285 3 L C -0.485 176.372 176.870 -0.022 0.000 1.035 3 L CA -0.271 54.556 54.840 -0.021 0.000 0.806 3 L CB 1.260 43.307 42.059 -0.018 0.000 1.214 3 L HN 0.402 nan 8.230 nan 0.000 0.426 4 K N 3.199 123.582 120.400 -0.028 0.000 2.395 4 K HA 0.615 4.936 4.320 0.001 0.000 0.247 4 K C -1.559 175.020 176.600 -0.033 0.000 0.973 4 K CA -0.968 55.302 56.287 -0.028 0.000 0.828 4 K CB 2.774 35.256 32.500 -0.029 0.000 1.272 4 K HN 0.265 nan 8.250 nan 0.000 0.439 5 L N 2.868 124.074 121.223 -0.029 0.000 2.316 5 L HA 0.426 4.767 4.340 0.001 0.000 0.280 5 L C -1.257 175.594 176.870 -0.031 0.000 1.006 5 L CA -0.521 54.300 54.840 -0.032 0.000 0.836 5 L CB 0.846 42.890 42.059 -0.024 0.000 1.221 5 L HN 0.419 nan 8.230 nan 0.000 0.418 6 I N 6.925 127.470 120.570 -0.041 0.000 2.354 6 I HA 0.407 4.578 4.170 0.001 0.000 0.286 6 I C -2.266 173.830 176.117 -0.036 0.000 1.007 6 I CA -2.292 58.986 61.300 -0.037 0.000 1.167 6 I CB 1.199 39.173 38.000 -0.044 0.000 1.320 6 I HN 0.396 nan 8.210 nan 0.000 0.458 7 P HA 0.253 nan 4.420 nan 0.000 0.276 7 P C -0.322 176.966 177.300 -0.019 0.000 1.230 7 P CA -0.290 62.797 63.100 -0.022 0.000 0.776 7 P CB 0.847 32.541 31.700 -0.010 0.000 0.888 8 I N 3.086 123.643 120.570 -0.021 0.000 2.342 8 I HA 0.145 4.316 4.170 0.001 0.000 0.291 8 I C 0.855 176.971 176.117 -0.001 0.000 1.010 8 I CA -0.322 60.971 61.300 -0.013 0.000 1.308 8 I CB 0.299 38.289 38.000 -0.016 0.000 1.400 8 I HN 0.358 nan 8.210 nan 0.000 0.488 9 E N 7.333 127.536 120.200 0.005 0.000 2.229 9 E HA 0.462 4.813 4.350 0.001 0.000 0.283 9 E C -0.492 176.119 176.600 0.019 0.000 1.030 9 E CA -0.597 55.811 56.400 0.012 0.000 0.836 9 E CB 1.023 30.730 29.700 0.012 0.000 1.068 9 E HN 0.513 nan 8.360 nan 0.000 0.401 10 K N 1.496 121.910 120.400 0.022 0.000 2.610 10 K HA 0.333 4.654 4.320 0.001 0.000 0.267 10 K C -3.250 173.369 176.600 0.032 0.000 0.943 10 K CA -1.580 54.725 56.287 0.029 0.000 0.862 10 K CB 0.573 33.092 32.500 0.033 0.000 1.376 10 K HN 0.083 nan 8.250 nan 0.000 0.412 11 P HA 0.072 nan 4.420 nan 0.000 0.265 11 P C -0.161 177.164 177.300 0.043 0.000 1.193 11 P CA -0.132 62.990 63.100 0.037 0.000 0.765 11 P CB 0.772 32.493 31.700 0.036 0.000 0.823 12 E N 1.854 122.080 120.200 0.044 0.000 2.219 12 E HA -0.223 4.128 4.350 0.001 0.000 0.198 12 E C 1.380 178.014 176.600 0.058 0.000 0.998 12 E CA 1.384 57.815 56.400 0.051 0.000 0.818 12 E CB -0.363 29.368 29.700 0.052 0.000 0.741 12 E HN 0.497 nan 8.360 nan 0.000 0.477 13 N N 0.155 118.890 118.700 0.057 0.000 2.336 13 N HA -0.040 4.700 4.740 0.001 0.000 0.189 13 N C -0.074 175.484 175.510 0.079 0.000 1.113 13 N CA 0.178 53.270 53.050 0.069 0.000 0.858 13 N CB 0.100 38.623 38.487 0.059 0.000 0.970 13 N HN 0.125 nan 8.380 nan 0.000 0.471 14 L N 0.593 121.859 121.223 0.071 0.000 2.334 14 L HA 0.366 4.707 4.340 0.001 0.000 0.275 14 L C 0.088 177.009 176.870 0.085 0.000 1.036 14 L CA -0.720 54.166 54.840 0.077 0.000 0.807 14 L CB 1.056 43.155 42.059 0.067 0.000 1.231 14 L HN -0.010 nan 8.230 nan 0.000 0.438 15 N N 1.219 119.979 118.700 0.100 0.000 2.443 15 N HA 0.526 5.267 4.740 0.001 0.000 0.295 15 N C -0.934 174.628 175.510 0.086 0.000 1.076 15 N CA -0.265 52.846 53.050 0.102 0.000 0.919 15 N CB 2.785 41.356 38.487 0.141 0.000 1.176 15 N HN 0.342 nan 8.380 nan 0.000 0.487 16 V N -0.549 119.406 119.914 0.069 0.000 2.823 16 V HA 0.680 4.800 4.120 0.001 0.000 0.312 16 V C -0.336 175.792 176.094 0.056 0.000 1.072 16 V CA -0.856 61.482 62.300 0.063 0.000 0.937 16 V CB 1.903 33.754 31.823 0.047 0.000 1.013 16 V HN 0.464 nan 8.190 nan 0.000 0.430 17 I N 4.255 124.863 120.570 0.064 0.000 2.439 17 I HA 0.493 4.663 4.170 0.001 0.000 0.285 17 I C -1.095 175.024 176.117 0.003 0.000 1.021 17 I CA -0.515 60.819 61.300 0.055 0.000 1.091 17 I CB 1.830 39.892 38.000 0.103 0.000 1.242 17 I HN 0.557 nan 8.210 nan 0.000 0.439 18 L N 6.682 127.861 121.223 -0.073 0.000 2.313 18 L HA 0.940 5.280 4.340 0.001 0.000 0.283 18 L C -0.056 176.619 176.870 -0.326 0.000 1.013 18 L CA 0.316 55.050 54.840 -0.177 0.000 0.816 18 L CB 1.481 43.521 42.059 -0.032 0.000 1.236 18 L HN 0.660 nan 8.230 nan 0.000 0.419 19 G N 2.995 111.250 108.800 -0.908 0.000 2.749 19 G HA2 0.500 4.461 3.960 0.001 0.000 0.300 19 G HA3 0.500 4.461 3.960 0.001 0.000 0.300 19 G C -1.923 172.632 174.900 -0.577 0.000 1.352 19 G CA -0.512 44.029 45.100 -0.931 0.000 0.789 19 G HN 0.545 nan 8.290 nan 0.000 0.509 20 Q N -0.809 118.876 119.800 -0.192 0.000 2.337 20 Q HA 0.791 5.131 4.340 0.001 0.000 0.266 20 Q C -0.232 176.021 176.000 0.422 0.000 1.023 20 Q CA -0.019 55.903 55.803 0.198 0.000 0.829 20 Q CB 1.789 30.570 28.738 0.072 0.000 1.306 20 Q HN 1.075 nan 8.270 nan 0.000 0.449 21 A N 2.289 125.408 122.820 0.498 0.000 3.005 21 A HA 0.943 5.264 4.320 0.001 0.000 0.282 21 A C -1.571 176.129 177.584 0.192 0.000 1.218 21 A CA -0.095 52.137 52.037 0.326 0.000 0.703 21 A CB 1.184 20.261 19.000 0.128 0.000 1.387 21 A HN 1.018 nan 8.150 nan 0.000 0.592 22 H N -1.592 117.362 119.070 -0.192 0.000 3.043 22 H HA 0.482 5.040 4.556 0.002 0.000 0.317 22 H C -0.733 174.575 175.328 -0.032 0.000 1.321 22 H CA -0.361 55.410 56.048 -0.462 0.000 1.243 22 H CB 0.033 29.620 29.762 -0.291 0.000 1.924 22 H HN 1.932 nan 8.280 nan 0.000 0.527 23 F N 1.839 121.633 119.950 -0.260 0.000 2.133 23 F HA -0.272 4.255 4.527 0.001 0.000 0.502 23 F C 0.305 176.006 175.800 -0.165 0.000 1.268 23 F CA 0.242 58.109 58.000 -0.222 0.000 1.610 23 F CB -0.031 38.650 39.000 -0.532 0.000 2.584 23 F HN 0.694 nan 8.300 nan 0.000 0.723 24 I N 4.918 125.283 120.570 -0.342 0.000 2.399 24 I HA -0.247 3.924 4.170 0.001 0.000 0.254 24 I C 2.225 177.954 176.117 -0.646 0.000 1.146 24 I CA 2.389 63.481 61.300 -0.346 0.000 1.412 24 I CB -0.536 37.333 38.000 -0.220 0.000 1.076 24 I HN 0.568 nan 8.210 nan 0.000 0.432 25 K N -0.510 119.198 120.400 -1.152 0.000 2.442 25 K HA -0.142 4.179 4.320 0.001 0.000 0.198 25 K C 1.807 178.095 176.600 -0.520 0.000 1.044 25 K CA 1.349 57.186 56.287 -0.750 0.000 0.948 25 K CB -0.104 31.971 32.500 -0.708 0.000 0.762 25 K HN 0.359 nan 8.250 nan 0.000 0.472 26 T N 0.247 114.411 114.554 -0.651 0.000 2.699 26 T HA -0.167 4.184 4.350 0.001 0.000 0.268 26 T C 1.708 176.103 174.700 -0.510 0.000 1.036 26 T CA 1.659 63.344 62.100 -0.693 0.000 1.147 26 T CB -0.170 67.927 68.868 -1.286 0.000 0.862 26 T HN 0.019 nan 8.240 nan 0.000 0.446 27 V N 1.315 120.985 119.914 -0.407 0.000 2.237 27 V HA -0.185 3.936 4.120 0.001 0.000 0.245 27 V C 2.489 178.517 176.094 -0.110 0.000 1.046 27 V CA 1.788 63.982 62.300 -0.176 0.000 1.007 27 V CB -0.604 31.181 31.823 -0.062 0.000 0.638 27 V HN 0.526 nan 8.190 nan 0.000 0.445 28 E N -0.153 119.960 120.200 -0.144 0.000 2.077 28 E HA -0.227 4.123 4.350 0.001 0.000 0.193 28 E C 2.009 178.553 176.600 -0.094 0.000 0.989 28 E CA 1.414 57.748 56.400 -0.111 0.000 0.800 28 E CB -0.210 29.407 29.700 -0.138 0.000 0.746 28 E HN 0.587 nan 8.360 nan 0.000 0.452 29 D N 0.724 121.032 120.400 -0.154 0.000 2.117 29 D HA -0.130 4.511 4.640 0.001 0.000 0.197 29 D C 2.007 178.218 176.300 -0.149 0.000 0.987 29 D CA 0.798 54.711 54.000 -0.145 0.000 0.829 29 D CB -0.154 40.540 40.800 -0.177 0.000 0.961 29 D HN 0.119 nan 8.370 nan 0.000 0.460 30 L N -0.419 120.683 121.223 -0.202 0.000 2.056 30 L HA -0.158 4.183 4.340 0.001 0.000 0.207 30 L C 2.371 179.137 176.870 -0.175 0.000 1.078 30 L CA 1.039 55.733 54.840 -0.245 0.000 0.749 30 L CB -0.391 41.460 42.059 -0.346 0.000 0.901 30 L HN 0.192 nan 8.230 nan 0.000 0.433 31 H N 0.159 119.151 119.070 -0.131 0.000 2.319 31 H HA -0.195 4.362 4.556 0.001 0.000 0.299 31 H C 2.187 177.498 175.328 -0.030 0.000 1.092 31 H CA 1.962 58.020 56.048 0.016 0.000 1.302 31 H CB 0.286 30.123 29.762 0.126 0.000 1.373 31 H HN 0.296 nan 8.280 nan 0.000 0.497 32 E N -0.050 120.246 120.200 0.161 0.000 2.077 32 E HA -0.162 4.189 4.350 0.001 0.000 0.193 32 E C 2.396 178.987 176.600 -0.014 0.000 0.989 32 E CA 0.641 57.090 56.400 0.082 0.000 0.800 32 E CB -0.103 29.604 29.700 0.012 0.000 0.746 32 E HN 0.615 nan 8.360 nan 0.000 0.452 33 A N 1.133 123.900 122.820 -0.088 0.000 1.933 33 A HA -0.160 4.161 4.320 0.001 0.000 0.218 33 A C 2.169 179.641 177.584 -0.187 0.000 1.175 33 A CA 1.043 53.000 52.037 -0.134 0.000 0.628 33 A CB -0.547 18.344 19.000 -0.182 0.000 0.814 33 A HN 0.121 nan 8.150 nan 0.000 0.444 34 L N -0.108 120.936 121.223 -0.299 0.000 2.027 34 L HA -0.136 4.205 4.340 0.001 0.000 0.206 34 L C 2.635 179.361 176.870 -0.240 0.000 1.074 34 L CA 1.514 56.098 54.840 -0.427 0.000 0.745 34 L CB -0.607 40.852 42.059 -1.000 0.000 0.898 34 L HN 0.439 nan 8.230 nan 0.000 0.433 35 V N -4.888 114.960 119.914 -0.110 0.000 2.809 35 V HA -0.126 3.995 4.120 0.001 0.000 0.256 35 V C 2.068 178.165 176.094 0.004 0.000 1.080 35 V CA 1.827 64.129 62.300 0.003 0.000 1.102 35 V CB -0.784 31.107 31.823 0.113 0.000 0.705 35 V HN 0.346 nan 8.190 nan 0.000 0.475 36 T N 0.745 115.296 114.554 -0.006 0.000 3.014 36 T HA 0.252 4.603 4.350 0.001 0.000 0.263 36 T C 2.071 176.789 174.700 0.030 0.000 1.078 36 T CA 1.380 63.488 62.100 0.014 0.000 1.135 36 T CB -0.091 68.783 68.868 0.010 0.000 0.895 36 T HN 0.701 nan 8.240 nan 0.000 0.480 37 A N 0.798 123.629 122.820 0.018 0.000 1.930 37 A HA 0.307 4.628 4.320 0.001 0.000 0.215 37 A C 0.889 178.525 177.584 0.088 0.000 1.176 37 A CA 0.604 52.695 52.037 0.091 0.000 0.632 37 A CB 0.205 19.239 19.000 0.055 0.000 0.819 37 A HN 0.314 nan 8.150 nan 0.000 0.445 38 V N 1.804 121.739 119.914 0.034 0.000 2.569 38 V HA 0.331 4.452 4.120 0.001 0.000 0.301 38 V C -2.742 173.371 176.094 0.033 0.000 1.044 38 V CA -1.813 60.523 62.300 0.061 0.000 0.874 38 V CB 2.098 33.967 31.823 0.076 0.000 1.002 38 V HN 0.267 nan 8.190 nan 0.000 0.424 39 P HA 0.210 nan 4.420 nan 0.000 0.271 39 P C 0.836 178.177 177.300 0.068 0.000 1.220 39 P CA 0.995 64.130 63.100 0.058 0.000 0.768 39 P CB 1.204 32.944 31.700 0.067 0.000 0.848 40 G N 3.176 111.991 108.800 0.026 0.000 2.168 40 G HA2 -0.298 3.663 3.960 0.001 0.000 0.257 40 G HA3 -0.298 3.663 3.960 0.001 0.000 0.257 40 G C 0.219 175.048 174.900 -0.118 0.000 0.997 40 G CA 0.003 45.115 45.100 0.020 0.000 0.708 40 G HN 0.663 nan 8.290 nan 0.000 0.520 41 I N 0.600 120.981 120.570 -0.315 0.000 2.710 41 I HA 0.274 4.445 4.170 0.001 0.000 0.286 41 I C 0.314 176.086 176.117 -0.574 0.000 1.181 41 I CA -0.360 60.389 61.300 -0.918 0.000 1.430 41 I CB 0.253 37.903 38.000 -0.583 0.000 1.367 41 I HN 0.026 nan 8.210 nan 0.000 0.577 42 R N 8.175 128.211 120.500 -0.773 0.000 2.387 42 R HA 0.550 4.891 4.340 0.001 0.000 0.314 42 R C -1.096 175.157 176.300 -0.078 0.000 0.958 42 R CA -0.443 55.500 56.100 -0.261 0.000 0.846 42 R CB 1.340 31.621 30.300 -0.031 0.000 1.147 42 R HN 0.640 nan 8.270 nan 0.000 0.447 43 F N -1.897 117.935 119.950 -0.197 0.000 2.773 43 F HA 0.743 5.271 4.527 0.002 0.000 0.314 43 F C -0.864 174.875 175.800 -0.101 0.000 1.160 43 F CA -1.323 56.595 58.000 -0.138 0.000 0.920 43 F CB 1.377 40.269 39.000 -0.180 0.000 1.323 43 F HN 0.451 nan 8.300 nan 0.000 0.457 44 G N 0.994 109.871 108.800 0.129 0.000 2.617 44 G HA2 0.668 4.629 3.960 0.001 0.000 0.306 44 G HA3 0.668 4.629 3.960 0.001 0.000 0.306 44 G C -2.672 172.383 174.900 0.259 0.000 1.360 44 G CA -0.980 44.157 45.100 0.063 0.000 0.983 44 G HN 1.070 nan 8.290 nan 0.000 0.496 45 L N 1.717 123.085 121.223 0.241 0.000 2.408 45 L HA 0.961 5.302 4.340 0.001 0.000 0.268 45 L C -0.391 176.601 176.870 0.203 0.000 0.986 45 L CA -0.731 54.261 54.840 0.254 0.000 0.820 45 L CB 2.028 44.261 42.059 0.290 0.000 1.303 45 L HN 0.966 nan 8.230 nan 0.000 0.411 46 A N 4.146 127.102 122.820 0.227 0.000 2.475 46 A HA 0.822 5.143 4.320 0.001 0.000 0.301 46 A C -1.863 175.927 177.584 0.343 0.000 1.059 46 A CA -0.435 51.736 52.037 0.224 0.000 0.710 46 A CB 1.174 20.267 19.000 0.156 0.000 1.288 46 A HN 0.849 nan 8.150 nan 0.000 0.408 47 F N 1.468 121.496 119.950 0.130 0.000 2.561 47 F HA 0.598 5.126 4.527 0.001 0.000 0.313 47 F C -0.063 175.816 175.800 0.131 0.000 1.126 47 F CA -0.293 57.801 58.000 0.157 0.000 0.918 47 F CB 2.094 41.158 39.000 0.107 0.000 1.199 47 F HN 0.454 nan 8.300 nan 0.000 0.444 48 S N 5.128 120.545 115.700 -0.471 0.000 2.473 48 S HA 0.115 4.586 4.470 0.001 0.000 0.312 48 S C -0.296 173.891 174.600 -0.689 0.000 1.087 48 S CA -0.492 57.453 58.200 -0.424 0.000 1.077 48 S CB -0.142 62.946 63.200 -0.187 0.000 1.065 48 S HN 0.772 nan 8.310 nan 0.000 0.510 49 E N 3.417 123.313 120.200 -0.507 0.000 2.415 49 E HA 0.166 4.517 4.350 0.001 0.000 0.263 49 E C 0.546 177.025 176.600 -0.202 0.000 0.995 49 E CA -0.086 56.141 56.400 -0.288 0.000 0.915 49 E CB 0.538 30.196 29.700 -0.070 0.000 0.951 49 E HN 0.705 nan 8.360 nan 0.000 0.449 50 A N 3.744 126.438 122.820 -0.210 0.000 2.387 50 A HA 0.161 4.482 4.320 0.001 0.000 0.234 50 A C 0.111 177.604 177.584 -0.152 0.000 1.253 50 A CA 0.395 52.283 52.037 -0.248 0.000 0.894 50 A CB 0.139 18.845 19.000 -0.491 0.000 0.963 50 A HN 0.555 nan 8.150 nan 0.000 0.508 51 S N -3.424 112.233 115.700 -0.071 0.000 2.776 51 S HA 0.751 5.222 4.470 0.001 0.000 0.292 51 S C 0.771 175.374 174.600 0.005 0.000 1.187 51 S CA 0.192 58.378 58.200 -0.024 0.000 0.834 51 S CB 0.624 63.828 63.200 0.007 0.000 1.199 51 S HN 1.926 nan 8.310 nan 0.000 0.514 52 G N 1.845 110.655 108.800 0.016 0.000 2.622 52 G HA2 -0.312 3.649 3.960 0.001 0.000 0.307 52 G HA3 -0.312 3.649 3.960 0.001 0.000 0.307 52 G C 0.481 175.387 174.900 0.010 0.000 1.226 52 G CA 0.562 45.676 45.100 0.022 0.000 0.997 52 G HN 0.829 nan 8.290 nan 0.000 0.551 53 K N 1.487 121.895 120.400 0.013 0.000 2.442 53 K HA 0.035 4.356 4.320 0.001 0.000 0.198 53 K C 1.343 177.940 176.600 -0.006 0.000 1.042 53 K CA 0.918 57.207 56.287 0.005 0.000 0.958 53 K CB -0.214 32.291 32.500 0.009 0.000 0.766 53 K HN 0.667 nan 8.250 nan 0.000 0.474 54 R N 0.489 120.981 120.500 -0.014 0.000 3.333 54 R HA -0.163 4.178 4.340 0.001 0.000 0.256 54 R C -0.717 175.561 176.300 -0.037 0.000 1.010 54 R CA 0.228 56.306 56.100 -0.037 0.000 0.680 54 R CB -2.188 28.088 30.300 -0.039 0.000 1.102 54 R HN 0.139 nan 8.270 nan 0.000 0.440 55 L N 0.010 121.217 121.223 -0.027 0.000 2.325 55 L HA 0.449 4.790 4.340 0.001 0.000 0.278 55 L C 0.723 177.578 176.870 -0.026 0.000 1.023 55 L CA -1.203 53.627 54.840 -0.018 0.000 0.811 55 L CB 1.744 43.804 42.059 0.001 0.000 1.249 55 L HN -0.168 nan 8.230 nan 0.000 0.431 56 V N 3.833 123.736 119.914 -0.018 0.000 2.521 56 V HA 0.177 4.298 4.120 0.001 0.000 0.286 56 V C 0.340 176.457 176.094 0.038 0.000 1.034 56 V CA -0.335 61.962 62.300 -0.005 0.000 1.045 56 V CB 0.526 32.353 31.823 0.007 0.000 0.974 56 V HN 0.610 nan 8.190 nan 0.000 0.480 57 R N 5.602 126.154 120.500 0.087 0.000 2.604 57 R HA 0.696 5.037 4.340 0.001 0.000 0.287 57 R C -0.233 176.152 176.300 0.140 0.000 0.970 57 R CA -0.711 55.463 56.100 0.124 0.000 0.946 57 R CB 1.918 32.336 30.300 0.197 0.000 1.127 57 R HN 0.827 nan 8.270 nan 0.000 0.473 58 R N -0.665 119.898 120.500 0.104 0.000 2.739 58 R HA 0.666 5.007 4.340 0.001 0.000 0.271 58 R C -1.249 175.109 176.300 0.096 0.000 1.010 58 R CA -0.730 55.435 56.100 0.108 0.000 0.897 58 R CB 1.835 32.184 30.300 0.082 0.000 1.236 58 R HN 0.566 nan 8.270 nan 0.000 0.466 59 S N -0.908 114.870 115.700 0.130 0.000 2.567 59 S HA 0.848 5.319 4.470 0.001 0.000 0.270 59 S C -1.328 173.358 174.600 0.143 0.000 1.152 59 S CA 0.187 58.489 58.200 0.170 0.000 0.835 59 S CB 1.662 65.023 63.200 0.269 0.000 1.115 59 S HN 1.269 nan 8.310 nan 0.000 0.459 60 G N 0.313 109.132 108.800 0.032 0.000 2.349 60 G HA2 0.411 4.372 3.960 0.001 0.000 0.294 60 G HA3 0.411 4.372 3.960 0.001 0.000 0.294 60 G C -0.032 174.565 174.900 -0.505 0.000 1.380 60 G CA 0.301 45.091 45.100 -0.517 0.000 0.811 60 G HN 1.179 nan 8.290 nan 0.000 0.519 61 T N -2.834 111.213 114.554 -0.845 0.000 3.044 61 T HA 0.368 4.719 4.350 0.001 0.000 0.260 61 T C -0.086 174.437 174.700 -0.295 0.000 1.019 61 T CA 0.673 62.495 62.100 -0.464 0.000 0.921 61 T CB 0.528 69.101 68.868 -0.491 0.000 1.053 61 T HN 0.498 nan 8.240 nan 0.000 0.533 62 D N 0.775 120.998 120.400 -0.294 0.000 2.602 62 D HA 0.214 4.854 4.640 0.001 0.000 0.245 62 D C 0.550 176.781 176.300 -0.116 0.000 1.325 62 D CA -0.198 53.707 54.000 -0.158 0.000 0.952 62 D CB 2.363 43.088 40.800 -0.126 0.000 1.317 62 D HN -0.034 nan 8.370 nan 0.000 0.577 63 E N 3.133 123.288 120.200 -0.076 0.000 2.130 63 E HA -0.171 4.180 4.350 0.001 0.000 0.196 63 E C 1.688 178.270 176.600 -0.030 0.000 0.998 63 E CA 1.968 58.339 56.400 -0.048 0.000 0.806 63 E CB 0.011 29.691 29.700 -0.033 0.000 0.738 63 E HN 0.543 nan 8.360 nan 0.000 0.459 64 A N 0.105 122.911 122.820 -0.024 0.000 1.930 64 A HA -0.099 4.222 4.320 0.001 0.000 0.217 64 A C 2.269 179.851 177.584 -0.003 0.000 1.175 64 A CA 1.353 53.385 52.037 -0.009 0.000 0.627 64 A CB -0.574 18.425 19.000 -0.003 0.000 0.815 64 A HN 0.336 nan 8.150 nan 0.000 0.443 65 L N -0.725 120.490 121.223 -0.013 0.000 2.156 65 L HA -0.095 4.246 4.340 0.001 0.000 0.208 65 L C 2.420 179.296 176.870 0.010 0.000 1.095 65 L CA 0.616 55.458 54.840 0.003 0.000 0.770 65 L CB -0.523 41.533 42.059 -0.005 0.000 0.914 65 L HN 0.217 nan 8.230 nan 0.000 0.439 66 V N 0.074 119.979 119.914 -0.016 0.000 2.307 66 V HA -0.257 3.863 4.120 0.001 0.000 0.245 66 V C 2.525 178.632 176.094 0.022 0.000 1.045 66 V CA 1.932 64.234 62.300 0.004 0.000 1.024 66 V CB -0.362 31.450 31.823 -0.018 0.000 0.651 66 V HN 0.419 nan 8.190 nan 0.000 0.449 67 E N 0.317 120.524 120.200 0.011 0.000 2.118 67 E HA -0.245 4.105 4.350 0.001 0.000 0.195 67 E C 1.929 178.542 176.600 0.023 0.000 0.992 67 E CA 1.380 57.789 56.400 0.015 0.000 0.804 67 E CB -0.403 29.302 29.700 0.008 0.000 0.741 67 E HN 0.403 nan 8.360 nan 0.000 0.458 68 L N 0.038 121.277 121.223 0.026 0.000 2.093 68 L HA 0.043 4.384 4.340 0.001 0.000 0.208 68 L C 2.137 179.032 176.870 0.041 0.000 1.085 68 L CA 2.080 56.938 54.840 0.031 0.000 0.755 68 L CB -0.973 41.105 42.059 0.033 0.000 0.904 68 L HN 0.208 nan 8.230 nan 0.000 0.435 69 A N -1.396 121.457 122.820 0.055 0.000 1.898 69 A HA -0.107 4.214 4.320 0.001 0.000 0.216 69 A C 2.244 179.868 177.584 0.067 0.000 1.181 69 A CA 1.781 53.862 52.037 0.074 0.000 0.620 69 A CB -0.940 18.124 19.000 0.107 0.000 0.819 69 A HN 0.267 nan 8.150 nan 0.000 0.442 70 V N 0.485 120.433 119.914 0.057 0.000 2.358 70 V HA -0.214 3.907 4.120 0.001 0.000 0.246 70 V C 2.505 178.618 176.094 0.031 0.000 1.047 70 V CA 2.057 64.385 62.300 0.047 0.000 1.035 70 V CB -0.583 31.264 31.823 0.038 0.000 0.658 70 V HN 0.394 nan 8.190 nan 0.000 0.452 71 K N 0.412 120.828 120.400 0.026 0.000 2.063 71 K HA -0.125 4.196 4.320 0.001 0.000 0.208 71 K C 1.930 178.539 176.600 0.014 0.000 1.048 71 K CA 1.250 57.547 56.287 0.017 0.000 0.928 71 K CB -0.889 31.619 32.500 0.015 0.000 0.713 71 K HN 0.440 nan 8.250 nan 0.000 0.442 72 N N 0.938 119.649 118.700 0.019 0.000 2.188 72 N HA -0.081 4.660 4.740 0.001 0.000 0.184 72 N C 1.897 177.412 175.510 0.008 0.000 1.018 72 N CA 0.740 53.798 53.050 0.012 0.000 0.858 72 N CB -0.056 38.441 38.487 0.017 0.000 0.989 72 N HN 0.154 nan 8.380 nan 0.000 0.426 73 L N 0.807 122.042 121.223 0.020 0.000 2.141 73 L HA -0.059 4.281 4.340 0.001 0.000 0.209 73 L C 2.210 179.080 176.870 -0.000 0.000 1.094 73 L CA 0.542 55.391 54.840 0.015 0.000 0.763 73 L CB -0.278 41.803 42.059 0.037 0.000 0.908 73 L HN 0.140 nan 8.230 nan 0.000 0.437 74 L N -0.437 120.787 121.223 0.002 0.000 2.093 74 L HA -0.194 4.147 4.340 0.001 0.000 0.208 74 L C 2.303 179.166 176.870 -0.011 0.000 1.085 74 L CA 0.935 55.772 54.840 -0.006 0.000 0.755 74 L CB -0.476 41.582 42.059 -0.001 0.000 0.904 74 L HN 0.363 nan 8.230 nan 0.000 0.435 75 N N -0.061 118.634 118.700 -0.009 0.000 2.216 75 N HA -0.093 4.648 4.740 0.001 0.000 0.183 75 N C 1.968 177.464 175.510 -0.023 0.000 1.017 75 N CA 1.072 54.114 53.050 -0.014 0.000 0.861 75 N CB -0.102 38.379 38.487 -0.012 0.000 0.986 75 N HN 0.295 nan 8.380 nan 0.000 0.428 76 L N 1.054 122.262 121.223 -0.026 0.000 2.056 76 L HA -0.033 4.308 4.340 0.001 0.000 0.207 76 L C 0.836 177.683 176.870 -0.039 0.000 1.078 76 L CA 0.678 55.495 54.840 -0.039 0.000 0.749 76 L CB -0.482 41.551 42.059 -0.044 0.000 0.901 76 L HN 0.121 nan 8.230 nan 0.000 0.433 77 A N -0.922 121.879 122.820 -0.032 0.000 2.687 77 A HA -0.236 4.085 4.320 0.001 0.000 0.299 77 A C 0.135 177.695 177.584 -0.040 0.000 1.497 77 A CA 0.563 52.579 52.037 -0.035 0.000 0.751 77 A CB -2.463 16.519 19.000 -0.031 0.000 1.048 77 A HN 0.423 nan 8.150 nan 0.000 0.464 78 C N 0.219 119.496 119.300 -0.039 0.000 2.319 78 C HA 0.650 5.110 4.460 0.001 0.000 0.323 78 C C 1.363 176.337 174.990 -0.025 0.000 1.277 78 C CA -0.491 58.507 59.018 -0.032 0.000 1.517 78 C CB 0.666 28.384 27.740 -0.035 0.000 2.206 78 C HN 1.388 nan 8.230 nan 0.000 0.486 79 G N 1.216 109.992 108.800 -0.040 0.000 2.353 79 G HA2 0.291 4.252 3.960 0.001 0.000 0.239 79 G HA3 0.291 4.252 3.960 0.001 0.000 0.239 79 G C 0.286 175.210 174.900 0.040 0.000 1.295 79 G CA 0.570 45.622 45.100 -0.080 0.000 0.884 79 G HN 1.130 nan 8.290 nan 0.000 0.537 80 H N -1.363 117.657 119.070 -0.084 0.000 3.211 80 H HA -0.208 4.349 4.556 0.001 0.000 0.240 80 H C 0.462 175.944 175.328 0.256 0.000 1.148 80 H CA 0.175 56.258 56.048 0.060 0.000 1.160 80 H CB -1.268 28.632 29.762 0.230 0.000 1.232 80 H HN 0.378 nan 8.280 nan 0.000 0.321 81 V N 1.423 121.485 119.914 0.247 0.000 2.785 81 V HA 0.345 4.465 4.120 0.001 0.000 0.300 81 V C 0.304 176.617 176.094 0.365 0.000 1.062 81 V CA 0.301 62.757 62.300 0.260 0.000 1.029 81 V CB 0.952 32.846 31.823 0.117 0.000 1.024 81 V HN 0.309 nan 8.190 nan 0.000 0.477 82 F N 3.685 123.810 119.950 0.291 0.000 2.588 82 F HA 0.904 5.431 4.527 0.001 0.000 0.314 82 F C -1.265 174.640 175.800 0.174 0.000 1.069 82 F CA -1.575 56.589 58.000 0.274 0.000 0.931 82 F CB 1.684 40.852 39.000 0.278 0.000 1.260 82 F HN 0.368 nan 8.300 nan 0.000 0.465 83 L N 3.727 125.154 121.223 0.341 0.000 2.470 83 L HA 0.685 5.026 4.340 0.001 0.000 0.268 83 L C -1.774 175.252 176.870 0.260 0.000 0.964 83 L CA -0.678 54.277 54.840 0.192 0.000 0.839 83 L CB 1.830 43.952 42.059 0.104 0.000 1.276 83 L HN 0.747 nan 8.230 nan 0.000 0.403 84 I N 5.338 126.046 120.570 0.229 0.000 2.404 84 I HA 0.516 4.687 4.170 0.001 0.000 0.293 84 I C -0.784 175.416 176.117 0.139 0.000 0.992 84 I CA -0.943 60.469 61.300 0.186 0.000 1.149 84 I CB 2.011 40.088 38.000 0.128 0.000 1.315 84 I HN 0.272 nan 8.210 nan 0.000 0.446 85 V N 7.378 127.382 119.914 0.151 0.000 2.357 85 V HA 0.380 4.501 4.120 0.001 0.000 0.284 85 V C 0.043 176.224 176.094 0.144 0.000 1.018 85 V CA -0.542 61.831 62.300 0.121 0.000 0.841 85 V CB 1.475 33.357 31.823 0.098 0.000 0.991 85 V HN 0.476 nan 8.190 nan 0.000 0.437 86 L N 4.344 125.642 121.223 0.126 0.000 2.292 86 L HA 0.596 4.937 4.340 0.001 0.000 0.284 86 L C 1.213 178.177 176.870 0.157 0.000 1.065 86 L CA -0.116 54.812 54.840 0.146 0.000 0.806 86 L CB 1.071 43.206 42.059 0.127 0.000 1.175 86 L HN 0.743 nan 8.230 nan 0.000 0.431 87 G N 1.482 110.411 108.800 0.215 0.000 2.667 87 G HA2 0.064 4.025 3.960 0.001 0.000 0.250 87 G HA3 0.064 4.025 3.960 0.001 0.000 0.250 87 G C -0.196 174.825 174.900 0.201 0.000 1.212 87 G CA -0.461 44.773 45.100 0.224 0.000 0.874 87 G HN 0.750 nan 8.290 nan 0.000 0.561 88 E N -0.496 119.754 120.200 0.083 0.000 2.529 88 E HA 0.277 4.628 4.350 0.001 0.000 0.259 88 E C 1.368 177.808 176.600 -0.266 0.000 0.966 88 E CA 0.882 57.257 56.400 -0.041 0.000 0.937 88 E CB -0.174 29.514 29.700 -0.020 0.000 0.923 88 E HN 1.169 nan 8.360 nan 0.000 0.468 89 G N 3.565 112.110 108.800 -0.424 0.000 2.176 89 G HA2 -0.270 3.691 3.960 0.001 0.000 0.253 89 G HA3 -0.270 3.691 3.960 0.001 0.000 0.253 89 G C -0.247 173.853 174.900 -1.333 0.000 0.979 89 G CA 0.143 44.780 45.100 -0.771 0.000 0.641 89 G HN 0.445 nan 8.290 nan 0.000 0.530 90 F N 0.659 120.195 119.950 -0.691 0.000 2.444 90 F HA 0.749 5.277 4.527 0.001 0.000 0.342 90 F C 0.261 175.718 175.800 -0.571 0.000 1.121 90 F CA -1.390 56.297 58.000 -0.522 0.000 0.997 90 F CB 1.158 40.045 39.000 -0.188 0.000 1.130 90 F HN 0.082 nan 8.300 nan 0.000 0.454 91 Y N 2.691 123.113 120.300 0.203 0.000 2.549 91 Y HA 0.390 4.941 4.550 0.001 0.000 0.339 91 Y C -1.734 174.227 175.900 0.101 0.000 1.053 91 Y CA -2.375 55.801 58.100 0.126 0.000 1.105 91 Y CB 0.971 39.487 38.460 0.094 0.000 1.258 91 Y HN 0.336 nan 8.280 nan 0.000 0.478 92 P HA -0.188 nan 4.420 nan 0.000 0.218 92 P C 1.417 178.792 177.300 0.125 0.000 1.148 92 P CA 1.713 64.892 63.100 0.132 0.000 0.822 92 P CB 0.050 31.809 31.700 0.099 0.000 0.784 93 I N -3.328 117.327 120.570 0.142 0.000 2.567 93 I HA -0.213 3.958 4.170 0.001 0.000 0.257 93 I C 1.341 177.567 176.117 0.181 0.000 1.184 93 I CA 1.730 63.099 61.300 0.115 0.000 1.451 93 I CB -1.073 36.952 38.000 0.041 0.000 1.089 93 I HN -0.068 nan 8.210 nan 0.000 0.441 94 N N 1.213 120.047 118.700 0.222 0.000 2.300 94 N HA -0.055 4.686 4.740 0.001 0.000 0.179 94 N C 1.608 177.260 175.510 0.237 0.000 1.016 94 N CA 1.352 54.548 53.050 0.244 0.000 0.876 94 N CB 0.281 38.920 38.487 0.253 0.000 0.979 94 N HN 0.507 nan 8.380 nan 0.000 0.432 95 V N -2.929 117.040 119.914 0.091 0.000 3.502 95 V HA 0.264 4.385 4.120 0.001 0.000 0.288 95 V C 1.448 177.380 176.094 -0.270 0.000 1.461 95 V CA -0.037 62.166 62.300 -0.162 0.000 1.029 95 V CB -0.448 31.277 31.823 -0.163 0.000 0.843 95 V HN 0.101 nan 8.190 nan 0.000 0.438 96 L N 1.703 122.886 121.223 -0.067 0.000 2.127 96 L HA -0.181 4.159 4.340 0.001 0.000 0.211 96 L C 2.854 179.673 176.870 -0.084 0.000 1.089 96 L CA 2.713 57.524 54.840 -0.049 0.000 0.757 96 L CB -0.701 41.375 42.059 0.028 0.000 0.899 96 L HN 0.764 nan 8.230 nan 0.000 0.434 97 H N -1.403 117.668 119.070 0.001 0.000 2.352 97 H HA -0.112 4.445 4.556 0.001 0.000 0.299 97 H C 2.068 177.384 175.328 -0.020 0.000 1.097 97 H CA 1.255 57.300 56.048 -0.005 0.000 1.311 97 H CB -0.485 29.277 29.762 0.000 0.000 1.377 97 H HN 0.250 nan 8.280 nan 0.000 0.504 98 A N 1.049 123.431 122.820 -0.731 0.000 1.970 98 A HA 0.020 4.341 4.320 0.001 0.000 0.216 98 A C 2.510 179.947 177.584 -0.244 0.000 1.170 98 A CA 1.168 52.962 52.037 -0.405 0.000 0.645 98 A CB -0.585 18.113 19.000 -0.502 0.000 0.816 98 A HN 0.329 nan 8.150 nan 0.000 0.447 99 V N 0.143 119.918 119.914 -0.231 0.000 2.323 99 V HA -0.214 3.907 4.120 0.001 0.000 0.244 99 V C 2.345 178.388 176.094 -0.085 0.000 1.041 99 V CA 2.158 64.365 62.300 -0.154 0.000 1.025 99 V CB -0.657 31.127 31.823 -0.066 0.000 0.656 99 V HN 0.510 nan 8.190 nan 0.000 0.451 100 K N 0.727 121.098 120.400 -0.049 0.000 2.103 100 K HA -0.111 4.210 4.320 0.001 0.000 0.207 100 K C 2.125 178.712 176.600 -0.021 0.000 1.048 100 K CA 1.582 57.860 56.287 -0.014 0.000 0.930 100 K CB -0.371 32.133 32.500 0.006 0.000 0.716 100 K HN 0.472 nan 8.250 nan 0.000 0.444 101 A N 0.783 123.585 122.820 -0.030 0.000 2.169 101 A HA -0.042 4.279 4.320 0.001 0.000 0.212 101 A C 0.954 178.513 177.584 -0.042 0.000 1.153 101 A CA 0.007 52.032 52.037 -0.020 0.000 0.756 101 A CB -0.459 18.544 19.000 0.005 0.000 0.813 101 A HN 0.476 nan 8.150 nan 0.000 0.471 102 C N 1.255 120.506 119.300 -0.081 0.000 2.590 102 C HA 0.245 4.706 4.460 0.001 0.000 0.411 102 C C -0.688 174.262 174.990 -0.067 0.000 1.420 102 C CA -1.022 57.932 59.018 -0.107 0.000 1.643 102 C CB 0.130 27.756 27.740 -0.191 0.000 2.528 102 C HN 0.423 nan 8.230 nan 0.000 0.606 103 P HA -0.086 nan 4.420 nan 0.000 0.219 103 P C 0.949 178.285 177.300 0.060 0.000 1.146 103 P CA 1.465 64.569 63.100 0.007 0.000 0.808 103 P CB 0.148 31.855 31.700 0.010 0.000 0.779 104 E N -1.420 118.774 120.200 -0.010 0.000 2.385 104 E HA 0.024 4.374 4.350 0.001 0.000 0.194 104 E C 0.290 176.942 176.600 0.085 0.000 1.013 104 E CA 0.103 56.509 56.400 0.010 0.000 0.866 104 E CB -0.204 29.345 29.700 -0.251 0.000 0.832 104 E HN 0.000 nan 8.360 nan 0.000 0.500 105 V N 1.447 121.346 119.914 -0.024 0.000 2.508 105 V HA -0.026 4.095 4.120 0.001 0.000 0.281 105 V C 1.157 177.291 176.094 0.068 0.000 1.041 105 V CA 0.070 62.382 62.300 0.021 0.000 1.016 105 V CB 1.435 33.231 31.823 -0.046 0.000 0.984 105 V HN 0.012 nan 8.190 nan 0.000 0.478 106 V N 5.298 125.271 119.914 0.098 0.000 2.581 106 V HA 0.191 4.312 4.120 0.001 0.000 0.240 106 V C 0.701 176.788 176.094 -0.012 0.000 1.054 106 V CA 1.212 63.527 62.300 0.025 0.000 1.076 106 V CB -0.207 31.627 31.823 0.018 0.000 0.748 106 V HN 1.044 nan 8.190 nan 0.000 0.474 107 R N -0.696 119.785 120.500 -0.031 0.000 2.728 107 R HA 0.609 4.950 4.340 0.001 0.000 0.274 107 R C -1.957 174.210 176.300 -0.222 0.000 1.030 107 R CA -0.868 55.151 56.100 -0.136 0.000 0.876 107 R CB 1.315 31.480 30.300 -0.225 0.000 1.259 107 R HN 0.057 nan 8.270 nan 0.000 0.468 108 I N 1.930 122.355 120.570 -0.240 0.000 2.436 108 I HA 0.298 4.469 4.170 0.001 0.000 0.289 108 I C -0.212 175.739 176.117 -0.277 0.000 1.010 108 I CA -0.914 60.243 61.300 -0.239 0.000 1.098 108 I CB 1.726 39.695 38.000 -0.052 0.000 1.266 108 I HN 0.641 nan 8.210 nan 0.000 0.434 109 Y N 4.456 124.699 120.300 -0.095 0.000 2.314 109 Y HA 0.349 4.899 4.550 0.001 0.000 0.294 109 Y C 1.191 177.055 175.900 -0.060 0.000 1.119 109 Y CA 0.375 58.431 58.100 -0.073 0.000 1.179 109 Y CB 0.148 38.553 38.460 -0.092 0.000 1.025 109 Y HN 0.639 nan 8.280 nan 0.000 0.541 110 A N -0.834 122.038 122.820 0.086 0.000 2.605 110 A HA 0.824 5.145 4.320 0.001 0.000 0.294 110 A C -1.603 175.994 177.584 0.021 0.000 1.062 110 A CA -0.251 51.810 52.037 0.040 0.000 0.682 110 A CB 0.608 19.626 19.000 0.030 0.000 1.278 110 A HN 0.196 nan 8.150 nan 0.000 0.410 111 A N 0.820 123.653 122.820 0.020 0.000 2.499 111 A HA 0.876 5.197 4.320 0.001 0.000 0.280 111 A C -0.466 177.135 177.584 0.028 0.000 1.135 111 A CA 0.224 52.279 52.037 0.031 0.000 0.744 111 A CB 1.116 20.136 19.000 0.034 0.000 1.213 111 A HN 2.122 nan 8.150 nan 0.000 0.434 112 T N 0.180 114.754 114.554 0.034 0.000 2.775 112 T HA 0.569 4.920 4.350 0.001 0.000 0.320 112 T C 0.074 174.798 174.700 0.040 0.000 1.597 112 T CA 0.614 62.731 62.100 0.028 0.000 1.022 112 T CB 1.232 70.099 68.868 -0.001 0.000 1.485 112 T HN 1.580 nan 8.240 nan 0.000 0.494 113 A N 1.915 124.760 122.820 0.042 0.000 2.431 113 A HA 0.418 4.739 4.320 0.001 0.000 0.239 113 A C 0.680 178.282 177.584 0.031 0.000 1.230 113 A CA -0.116 51.953 52.037 0.054 0.000 0.928 113 A CB -0.077 18.972 19.000 0.082 0.000 1.006 113 A HN 0.664 nan 8.150 nan 0.000 0.520 114 N N 1.241 119.943 118.700 0.002 0.000 2.424 114 N HA 0.302 5.043 4.740 0.001 0.000 0.257 114 N C -2.884 172.587 175.510 -0.064 0.000 1.250 114 N CA -1.459 51.572 53.050 -0.031 0.000 0.946 114 N CB -0.258 38.176 38.487 -0.088 0.000 1.175 114 N HN -0.018 nan 8.380 nan 0.000 0.477 115 P HA 0.075 nan 4.420 nan 0.000 0.263 115 P C -0.611 176.593 177.300 -0.159 0.000 1.195 115 P CA 0.011 63.050 63.100 -0.102 0.000 0.762 115 P CB 0.434 32.078 31.700 -0.094 0.000 0.799 116 L N 4.613 125.781 121.223 -0.092 0.000 2.362 116 L HA 0.519 4.860 4.340 0.001 0.000 0.275 116 L C -0.677 176.150 176.870 -0.071 0.000 0.998 116 L CA -0.307 54.479 54.840 -0.089 0.000 0.820 116 L CB 1.542 43.567 42.059 -0.057 0.000 1.270 116 L HN 0.208 nan 8.230 nan 0.000 0.415 117 K N 3.890 124.243 120.400 -0.078 0.000 2.427 117 K HA 0.718 5.039 4.320 0.001 0.000 0.252 117 K C -1.595 174.962 176.600 -0.073 0.000 0.931 117 K CA -0.863 55.386 56.287 -0.064 0.000 0.793 117 K CB 2.655 35.122 32.500 -0.055 0.000 1.211 117 K HN 0.337 nan 8.250 nan 0.000 0.426 118 V N 2.669 122.537 119.914 -0.076 0.000 2.417 118 V HA 0.268 4.389 4.120 0.001 0.000 0.291 118 V C -0.216 175.822 176.094 -0.094 0.000 1.024 118 V CA -1.016 61.222 62.300 -0.103 0.000 0.861 118 V CB 1.658 33.403 31.823 -0.129 0.000 0.985 118 V HN 0.467 nan 8.190 nan 0.000 0.436 119 V N 6.136 125.990 119.914 -0.100 0.000 2.432 119 V HA 0.477 4.598 4.120 0.001 0.000 0.271 119 V C 0.115 176.150 176.094 -0.098 0.000 1.046 119 V CA -0.200 62.052 62.300 -0.080 0.000 0.945 119 V CB 1.348 33.133 31.823 -0.064 0.000 0.992 119 V HN 0.767 nan 8.190 nan 0.000 0.471 120 V N 2.447 122.314 119.914 -0.078 0.000 2.914 120 V HA 1.042 5.163 4.120 0.001 0.000 0.314 120 V C -0.148 175.915 176.094 -0.053 0.000 1.084 120 V CA -0.890 61.363 62.300 -0.079 0.000 0.963 120 V CB 1.966 33.741 31.823 -0.079 0.000 1.025 120 V HN 0.993 nan 8.190 nan 0.000 0.432 121 A N 2.384 125.176 122.820 -0.046 0.000 2.342 121 A HA 0.842 5.163 4.320 0.001 0.000 0.323 121 A C -0.432 177.135 177.584 -0.028 0.000 1.125 121 A CA -0.556 51.462 52.037 -0.031 0.000 0.785 121 A CB 1.317 20.302 19.000 -0.024 0.000 1.221 121 A HN 1.136 nan 8.150 nan 0.000 0.463 122 E N 1.299 121.485 120.200 -0.023 0.000 2.248 122 E HA 0.554 4.905 4.350 0.001 0.000 0.267 122 E C -1.507 175.083 176.600 -0.016 0.000 0.877 122 E CA -0.396 55.991 56.400 -0.021 0.000 0.759 122 E CB 1.541 31.228 29.700 -0.022 0.000 1.182 122 E HN 0.510 nan 8.360 nan 0.000 0.418 123 E N 3.368 123.559 120.200 -0.015 0.000 2.317 123 E HA 0.429 4.779 4.350 0.001 0.000 0.270 123 E C -0.024 176.568 176.600 -0.013 0.000 0.899 123 E CA 0.426 56.819 56.400 -0.012 0.000 0.814 123 E CB 1.010 30.704 29.700 -0.010 0.000 1.296 123 E HN 0.830 nan 8.360 nan 0.000 0.404 124 G N 4.282 113.075 108.800 -0.012 0.000 2.583 124 G HA2 -0.334 3.627 3.960 0.001 0.000 0.292 124 G HA3 -0.334 3.627 3.960 0.001 0.000 0.292 124 G C 0.189 175.080 174.900 -0.016 0.000 1.203 124 G CA 0.323 45.416 45.100 -0.013 0.000 0.987 124 G HN 0.561 nan 8.290 nan 0.000 0.554 125 E N 1.707 121.896 120.200 -0.017 0.000 2.336 125 E HA 0.256 4.607 4.350 0.001 0.000 0.214 125 E C 0.374 176.958 176.600 -0.026 0.000 1.144 125 E CA 0.109 56.496 56.400 -0.021 0.000 1.294 125 E CB 0.218 29.905 29.700 -0.021 0.000 1.263 125 E HN 0.452 nan 8.360 nan 0.000 0.439 126 Q N 0.471 120.257 119.800 -0.024 0.000 2.389 126 Q HA 0.525 4.866 4.340 0.001 0.000 0.277 126 Q C -0.575 175.410 176.000 -0.025 0.000 1.082 126 Q CA -0.685 55.102 55.803 -0.026 0.000 0.810 126 Q CB 2.750 31.475 28.738 -0.021 0.000 1.374 126 Q HN 0.028 nan 8.270 nan 0.000 0.422 127 R N 0.211 120.695 120.500 -0.027 0.000 2.725 127 R HA 0.826 5.167 4.340 0.001 0.000 0.277 127 R C -1.566 174.718 176.300 -0.026 0.000 0.987 127 R CA -0.726 55.356 56.100 -0.030 0.000 0.901 127 R CB 2.269 32.547 30.300 -0.037 0.000 1.207 127 R HN 0.642 nan 8.270 nan 0.000 0.463 128 A N 2.886 125.687 122.820 -0.033 0.000 2.393 128 A HA 0.562 4.883 4.320 0.001 0.000 0.306 128 A C -0.543 176.993 177.584 -0.080 0.000 1.050 128 A CA -0.709 51.309 52.037 -0.031 0.000 0.724 128 A CB 1.004 19.998 19.000 -0.010 0.000 1.248 128 A HN 0.644 nan 8.150 nan 0.000 0.424 129 I N 3.344 123.833 120.570 -0.136 0.000 2.396 129 I HA 0.101 4.272 4.170 0.001 0.000 0.289 129 I C 0.574 176.563 176.117 -0.213 0.000 1.056 129 I CA 0.012 61.136 61.300 -0.294 0.000 1.365 129 I CB 1.059 38.628 38.000 -0.718 0.000 1.407 129 I HN 0.683 nan 8.210 nan 0.000 0.509 130 L N 5.979 127.108 121.223 -0.156 0.000 2.463 130 L HA 0.393 4.733 4.340 0.001 0.000 0.219 130 L C 0.960 177.792 176.870 -0.064 0.000 1.088 130 L CA 0.068 54.862 54.840 -0.075 0.000 0.849 130 L CB -0.065 41.964 42.059 -0.050 0.000 1.012 130 L HN 0.796 nan 8.230 nan 0.000 0.468 131 G N -0.294 108.435 108.800 -0.118 0.000 2.322 131 G HA2 0.424 4.385 3.960 0.001 0.000 0.295 131 G HA3 0.424 4.385 3.960 0.001 0.000 0.295 131 G C -1.652 173.189 174.900 -0.098 0.000 1.369 131 G CA 0.066 45.125 45.100 -0.069 0.000 0.821 131 G HN -0.128 nan 8.290 nan 0.000 0.536 135 G N 1.582 110.157 108.800 -0.375 0.000 2.645 135 G HA2 -0.132 3.829 3.960 0.001 0.000 0.239 135 G HA3 -0.132 3.829 3.960 0.001 0.000 0.239 135 G C -0.510 173.939 174.900 -0.752 0.000 1.331 135 G CA -0.032 44.718 45.100 -0.583 0.000 0.890 135 G HN 0.415 nan 8.290 nan 0.000 0.572 136 F N 0.497 120.448 119.950 0.002 0.000 2.557 136 F HA 0.671 5.198 4.527 0.001 0.000 0.336 136 F C 1.370 177.171 175.800 0.001 0.000 1.058 136 F CA -0.018 57.983 58.000 0.001 0.000 0.988 136 F CB 1.271 40.271 39.000 0.000 0.000 1.275 136 F HN 0.805 nan 8.300 nan 0.000 0.488 137 T N -0.742 113.940 114.554 0.213 0.000 2.856 137 T HA 0.360 4.710 4.350 0.001 0.000 0.306 137 T C -2.418 172.342 174.700 0.100 0.000 1.062 137 T CA -1.286 60.882 62.100 0.113 0.000 1.083 137 T CB -0.034 68.887 68.868 0.088 0.000 0.984 137 T HN 0.221 nan 8.240 nan 0.000 0.542 138 P HA 0.324 nan 4.420 nan 0.000 0.275 138 P C 0.147 177.470 177.300 0.038 0.000 1.227 138 P CA -0.493 62.636 63.100 0.049 0.000 0.781 138 P CB 0.483 32.204 31.700 0.035 0.000 0.906 139 L N 0.600 121.841 121.223 0.030 0.000 2.616 139 L HA 0.403 4.744 4.340 0.001 0.000 0.229 139 L C 1.156 178.036 176.870 0.015 0.000 1.110 139 L CA 0.329 55.179 54.840 0.017 0.000 0.884 139 L CB -0.063 42.000 42.059 0.007 0.000 1.115 139 L HN 0.673 nan 8.230 nan 0.000 0.481 140 G N -0.771 108.040 108.800 0.020 0.000 2.325 140 G HA2 0.364 4.324 3.960 0.001 0.000 0.295 140 G HA3 0.364 4.324 3.960 0.001 0.000 0.295 140 G C -1.915 172.998 174.900 0.022 0.000 1.274 140 G CA -0.509 44.602 45.100 0.019 0.000 0.857 140 G HN -0.325 nan 8.290 nan 0.000 0.499 141 V N 1.122 121.049 119.914 0.022 0.000 2.604 141 V HA 0.508 4.628 4.120 0.001 0.000 0.305 141 V C 0.310 176.421 176.094 0.028 0.000 1.043 141 V CA -0.728 61.586 62.300 0.023 0.000 0.888 141 V CB 1.437 33.271 31.823 0.019 0.000 0.995 141 V HN 1.043 nan 8.190 nan 0.000 0.429 142 E N 2.809 123.028 120.200 0.032 0.000 2.415 142 E HA 0.240 4.591 4.350 0.001 0.000 0.262 142 E C -0.882 175.740 176.600 0.036 0.000 1.038 142 E CA -0.476 55.949 56.400 0.042 0.000 0.921 142 E CB 0.706 30.434 29.700 0.047 0.000 0.950 142 E HN 0.762 nan 8.360 nan 0.000 0.438 143 D N 1.947 122.373 120.400 0.043 0.000 2.569 143 D HA 0.072 4.713 4.640 0.001 0.000 0.266 143 D C 0.586 176.902 176.300 0.026 0.000 1.164 143 D CA -0.697 53.322 54.000 0.031 0.000 1.071 143 D CB 0.428 41.247 40.800 0.032 0.000 1.183 143 D HN 0.429 nan 8.370 nan 0.000 0.613 144 E N -0.365 119.840 120.200 0.008 0.000 2.153 144 E HA -0.120 4.231 4.350 0.001 0.000 0.194 144 E C 1.852 178.434 176.600 -0.030 0.000 0.988 144 E CA 1.302 57.696 56.400 -0.010 0.000 0.811 144 E CB -0.497 29.191 29.700 -0.021 0.000 0.746 144 E HN 0.592 nan 8.360 nan 0.000 0.466 145 A N 1.619 124.427 122.820 -0.020 0.000 1.898 145 A HA -0.173 4.148 4.320 0.001 0.000 0.216 145 A C 2.018 179.597 177.584 -0.008 0.000 1.181 145 A CA 1.207 53.204 52.037 -0.066 0.000 0.620 145 A CB -0.216 18.787 19.000 0.006 0.000 0.819 145 A HN 0.047 nan 8.150 nan 0.000 0.442 146 E N -0.069 120.208 120.200 0.129 0.000 2.150 146 E HA -0.091 4.260 4.350 0.001 0.000 0.193 146 E C 2.181 178.872 176.600 0.151 0.000 0.985 146 E CA 1.109 57.645 56.400 0.227 0.000 0.814 146 E CB -0.535 29.260 29.700 0.158 0.000 0.752 146 E HN 0.399 nan 8.360 nan 0.000 0.466 147 V N 1.626 121.579 119.914 0.064 0.000 2.295 147 V HA -0.246 3.875 4.120 0.001 0.000 0.246 147 V C 2.461 178.568 176.094 0.022 0.000 1.049 147 V CA 1.812 64.135 62.300 0.039 0.000 1.024 147 V CB -0.855 30.974 31.823 0.010 0.000 0.648 147 V HN 0.245 nan 8.190 nan 0.000 0.447 148 A N -1.236 121.554 122.820 -0.050 0.000 1.940 148 A HA -0.263 4.058 4.320 0.001 0.000 0.219 148 A C 1.984 179.517 177.584 -0.085 0.000 1.176 148 A CA 1.928 53.885 52.037 -0.133 0.000 0.631 148 A CB -0.869 17.959 19.000 -0.286 0.000 0.814 148 A HN 0.697 nan 8.150 nan 0.000 0.446 149 W N 0.293 121.595 121.300 0.004 0.000 2.381 149 W HA -0.169 4.492 4.660 0.001 0.000 0.301 149 W C 2.689 179.211 176.519 0.006 0.000 1.205 149 W CA 1.239 58.587 57.345 0.005 0.000 1.285 149 W CB -0.003 29.460 29.460 0.004 0.000 1.133 149 W HN 0.459 nan 8.180 nan 0.000 0.521 150 R N 0.484 121.130 120.500 0.243 0.000 2.189 150 R HA 0.037 4.378 4.340 0.001 0.000 0.218 150 R C 1.663 178.026 176.300 0.105 0.000 1.074 150 R CA 1.076 57.263 56.100 0.144 0.000 0.991 150 R CB -0.516 29.841 30.300 0.094 0.000 0.883 150 R HN 0.100 nan 8.270 nan 0.000 0.457 151 K N 0.928 121.380 120.400 0.086 0.000 2.062 151 K HA -0.134 4.187 4.320 0.001 0.000 0.205 151 K C 1.574 178.217 176.600 0.072 0.000 1.051 151 K CA 1.725 58.046 56.287 0.056 0.000 0.941 151 K CB -0.173 32.340 32.500 0.022 0.000 0.719 151 K HN 0.158 nan 8.250 nan 0.000 0.440 152 D N 0.918 121.375 120.400 0.094 0.000 2.123 152 D HA -0.188 4.453 4.640 0.001 0.000 0.196 152 D C 1.832 178.213 176.300 0.135 0.000 0.992 152 D CA 0.727 54.796 54.000 0.116 0.000 0.833 152 D CB 0.043 40.952 40.800 0.181 0.000 0.954 152 D HN -0.011 nan 8.370 nan 0.000 0.455 153 L N 0.322 121.639 121.223 0.157 0.000 2.012 153 L HA -0.123 4.218 4.340 0.001 0.000 0.210 153 L C 2.083 179.017 176.870 0.106 0.000 1.073 153 L CA 1.671 56.583 54.840 0.120 0.000 0.748 153 L CB -0.669 41.451 42.059 0.102 0.000 0.891 153 L HN 0.220 nan 8.230 nan 0.000 0.431 154 L N -1.178 120.109 121.223 0.107 0.000 2.131 154 L HA -0.180 4.161 4.340 0.001 0.000 0.210 154 L C 2.669 179.611 176.870 0.120 0.000 1.092 154 L CA 0.884 55.807 54.840 0.139 0.000 0.759 154 L CB -0.505 41.623 42.059 0.114 0.000 0.903 154 L HN 0.216 nan 8.230 nan 0.000 0.435 155 R N 0.022 120.571 120.500 0.082 0.000 2.090 155 R HA -0.043 4.298 4.340 0.001 0.000 0.228 155 R C 2.327 178.649 176.300 0.038 0.000 1.110 155 R CA 1.018 57.149 56.100 0.053 0.000 0.973 155 R CB -0.312 30.014 30.300 0.042 0.000 0.869 155 R HN 0.235 nan 8.270 nan 0.000 0.440 156 R N -0.121 120.410 120.500 0.052 0.000 2.148 156 R HA 0.044 4.385 4.340 0.001 0.000 0.223 156 R C 1.769 178.078 176.300 0.014 0.000 1.088 156 R CA 0.879 57.001 56.100 0.037 0.000 0.985 156 R CB -0.192 30.141 30.300 0.055 0.000 0.880 156 R HN 0.191 nan 8.270 nan 0.000 0.451 157 L N -0.656 120.585 121.223 0.029 0.000 2.492 157 L HA 0.110 4.451 4.340 0.001 0.000 0.223 157 L C 1.178 177.946 176.870 -0.170 0.000 1.132 157 L CA 0.626 55.459 54.840 -0.013 0.000 0.850 157 L CB 0.042 42.183 42.059 0.136 0.000 0.966 157 L HN 0.485 nan 8.230 nan 0.000 0.454 158 G N -1.132 107.602 108.800 -0.109 0.000 2.141 158 G HA2 -0.337 3.624 3.960 0.001 0.000 0.242 158 G HA3 -0.337 3.624 3.960 0.001 0.000 0.242 158 G C 0.440 175.217 174.900 -0.204 0.000 0.982 158 G CA 0.207 45.210 45.100 -0.162 0.000 0.662 158 G HN 0.378 nan 8.290 nan 0.000 0.527 159 Y N 0.043 120.342 120.300 -0.002 0.000 2.490 159 Y HA 0.304 4.856 4.550 0.002 0.000 0.285 159 Y C 1.578 177.478 175.900 0.000 0.000 1.117 159 Y CA 0.910 59.008 58.100 -0.004 0.000 1.262 159 Y CB 0.420 38.872 38.460 -0.014 0.000 1.043 159 Y HN 0.021 nan 8.280 nan 0.000 0.553 160 K N 0.305 120.785 120.400 0.134 0.000 2.435 160 K HA 0.393 4.714 4.320 0.001 0.000 0.251 160 K C -1.005 175.622 176.600 0.045 0.000 0.954 160 K CA -0.605 55.731 56.287 0.081 0.000 0.820 160 K CB 2.612 35.157 32.500 0.074 0.000 1.292 160 K HN -0.135 nan 8.250 nan 0.000 0.436 161 L N 0.000 121.242 121.223 0.031 0.000 2.949 161 L HA 0.000 4.341 4.340 0.001 0.000 0.249 161 L CA 0.000 54.850 54.840 0.018 0.000 0.813 161 L CB 0.000 42.066 42.059 0.012 0.000 0.961 161 L HN 0.000 nan 8.230 nan 0.000 0.502