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 1ik4_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELTTRTLPA RKHIALVAHD HCKQMLMSWV ERHQPLLEQH VLYATGTTGN DATA SEQUENCE LISRATGMNV NAMLSGPMGG DQQVGALISE GKIDVLIFFW DPLNAVPHDP DATA SEQUENCE DVKALLRLAT VWNIPVATNV ATADFIIQSP HFNDAVDILI PDYQRYLADR DATA SEQUENCE LK 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 0.000 176.301 176.300 0.002 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.023 0.000 1.302 2 E N 3.912 124.122 120.200 0.017 0.000 2.376 2 E HA 0.551 4.901 4.350 0.000 0.000 0.266 2 E C -1.183 175.424 176.600 0.012 0.000 1.009 2 E CA 0.014 56.423 56.400 0.015 0.000 0.902 2 E CB 0.755 30.469 29.700 0.023 0.000 0.972 2 E HN 0.769 nan 8.360 nan 0.000 0.439 3 L N 1.896 123.125 121.223 0.010 0.000 2.334 3 L HA 0.750 5.090 4.340 0.000 0.000 0.272 3 L C 0.609 177.496 176.870 0.029 0.000 1.020 3 L CA -0.582 54.265 54.840 0.011 0.000 0.812 3 L CB 2.386 44.447 42.059 0.002 0.000 1.264 3 L HN 0.759 nan 8.230 nan 0.000 0.439 4 T N -0.242 114.338 114.554 0.044 0.000 2.669 4 T HA 0.615 4.965 4.350 0.000 0.000 0.283 4 T C -0.709 174.025 174.700 0.056 0.000 1.019 4 T CA -0.201 61.931 62.100 0.053 0.000 1.039 4 T CB 1.949 70.861 68.868 0.073 0.000 1.374 4 T HN 0.770 nan 8.240 nan 0.000 0.523 5 T N -0.446 114.140 114.554 0.054 0.000 2.916 5 T HA 0.811 5.161 4.350 0.000 0.000 0.292 5 T C -0.772 173.960 174.700 0.053 0.000 1.064 5 T CA -0.895 61.234 62.100 0.049 0.000 1.011 5 T CB 1.804 70.691 68.868 0.031 0.000 1.152 5 T HN 0.884 nan 8.240 nan 0.000 0.510 6 R N 0.196 120.725 120.500 0.047 0.000 2.707 6 R HA 0.626 4.966 4.340 0.000 0.000 0.272 6 R C -1.594 174.718 176.300 0.021 0.000 1.011 6 R CA -0.609 55.513 56.100 0.037 0.000 0.893 6 R CB 1.917 32.248 30.300 0.051 0.000 1.233 6 R HN 0.697 nan 8.270 nan 0.000 0.464 7 T N 4.177 118.737 114.554 0.010 0.000 2.771 7 T HA 0.374 4.724 4.350 0.000 0.000 0.281 7 T C -0.176 174.525 174.700 0.002 0.000 0.982 7 T CA -0.619 61.480 62.100 -0.002 0.000 0.978 7 T CB 0.758 69.623 68.868 -0.006 0.000 0.930 7 T HN 0.318 nan 8.240 nan 0.000 0.447 8 L N 6.343 127.563 121.223 -0.004 0.000 2.281 8 L HA 0.336 4.676 4.340 0.000 0.000 0.285 8 L C -1.754 175.114 176.870 -0.003 0.000 1.074 8 L CA -2.090 52.754 54.840 0.005 0.000 0.817 8 L CB 0.529 42.589 42.059 0.002 0.000 1.168 8 L HN 0.331 nan 8.230 nan 0.000 0.434 9 P HA 0.012 nan 4.420 nan 0.000 0.271 9 P C 0.228 177.513 177.300 -0.024 0.000 1.233 9 P CA -0.229 62.872 63.100 0.002 0.000 0.789 9 P CB 1.011 32.727 31.700 0.027 0.000 0.951 10 A N 2.278 125.082 122.820 -0.027 0.000 1.902 10 A HA -0.131 4.189 4.320 0.000 0.000 0.217 10 A C 1.510 179.063 177.584 -0.051 0.000 1.181 10 A CA 1.107 53.127 52.037 -0.028 0.000 0.623 10 A CB -0.599 18.385 19.000 -0.027 0.000 0.818 10 A HN 0.468 nan 8.150 nan 0.000 0.443 11 R N 1.451 121.891 120.500 -0.099 0.000 2.248 11 R HA 0.163 4.503 4.340 0.000 0.000 0.337 11 R C -0.676 175.561 176.300 -0.105 0.000 1.106 11 R CA -0.240 55.760 56.100 -0.166 0.000 0.959 11 R CB 0.358 30.535 30.300 -0.205 0.000 1.075 11 R HN 0.289 nan 8.270 nan 0.000 0.480 12 K N 2.569 123.050 120.400 0.136 0.000 2.154 12 K HA 0.119 4.439 4.320 0.000 0.000 0.264 12 K C -0.376 176.132 176.600 -0.152 0.000 1.008 12 K CA -0.387 55.844 56.287 -0.092 0.000 0.937 12 K CB 0.939 33.255 32.500 -0.308 0.000 1.002 12 K HN 0.526 nan 8.250 nan 0.000 0.469 13 H N 1.348 120.467 119.070 0.082 0.000 2.690 13 H HA 0.315 4.872 4.556 0.000 0.000 0.289 13 H C -0.307 175.094 175.328 0.122 0.000 1.089 13 H CA -0.248 55.903 56.048 0.172 0.000 1.299 13 H CB 0.122 29.927 29.762 0.070 0.000 1.405 13 H HN 0.275 nan 8.280 nan 0.000 0.463 14 I N 2.361 123.099 120.570 0.281 0.000 2.336 14 I HA 0.433 4.603 4.170 0.000 0.000 0.292 14 I C 0.157 176.418 176.117 0.240 0.000 0.991 14 I CA -0.830 60.598 61.300 0.213 0.000 1.227 14 I CB 1.515 39.637 38.000 0.204 0.000 1.366 14 I HN 0.563 nan 8.210 nan 0.000 0.466 15 A N 7.905 130.801 122.820 0.128 0.000 2.274 15 A HA 0.776 5.096 4.320 0.000 0.000 0.309 15 A C -0.634 176.973 177.584 0.037 0.000 1.226 15 A CA -0.420 51.666 52.037 0.083 0.000 0.853 15 A CB 0.380 19.370 19.000 -0.017 0.000 1.146 15 A HN 0.707 nan 8.150 nan 0.000 0.518 16 L N 3.490 124.731 121.223 0.029 0.000 2.298 16 L HA 0.610 4.950 4.340 0.000 0.000 0.284 16 L C -0.920 175.908 176.870 -0.070 0.000 1.013 16 L CA -0.652 54.170 54.840 -0.030 0.000 0.824 16 L CB 1.686 43.753 42.059 0.014 0.000 1.221 16 L HN 0.432 nan 8.230 nan 0.000 0.418 17 V N 2.013 121.859 119.914 -0.112 0.000 2.760 17 V HA 0.906 5.026 4.120 0.000 0.000 0.309 17 V C -0.416 175.721 176.094 0.071 0.000 1.077 17 V CA -0.570 61.661 62.300 -0.114 0.000 0.910 17 V CB 1.864 33.386 31.823 -0.501 0.000 1.008 17 V HN 0.824 nan 8.190 nan 0.000 0.424 18 A N 2.227 125.130 122.820 0.138 0.000 2.520 18 A HA 0.764 5.084 4.320 0.000 0.000 0.298 18 A C -1.034 176.741 177.584 0.318 0.000 1.051 18 A CA -0.592 51.586 52.037 0.234 0.000 0.690 18 A CB 1.065 20.162 19.000 0.161 0.000 1.281 18 A HN 0.966 nan 8.150 nan 0.000 0.402 19 H N 0.664 119.946 119.070 0.352 0.000 2.547 19 H HA 0.121 4.677 4.556 0.000 0.000 0.362 19 H C 0.274 175.725 175.328 0.205 0.000 1.181 19 H CA -0.644 55.583 56.048 0.297 0.000 1.376 19 H CB 1.051 30.996 29.762 0.305 0.000 1.488 19 H HN 0.776 nan 8.280 nan 0.000 0.583 20 D N 0.953 121.520 120.400 0.279 0.000 2.157 20 D HA -0.201 4.439 4.640 0.000 0.000 0.191 20 D C 1.550 177.859 176.300 0.014 0.000 1.004 20 D CA 1.780 55.832 54.000 0.085 0.000 0.854 20 D CB -0.296 40.483 40.800 -0.035 0.000 0.936 20 D HN 0.622 nan 8.370 nan 0.000 0.446 21 H N -1.616 117.538 119.070 0.140 0.000 2.546 21 H HA 0.105 4.661 4.556 0.000 0.000 0.277 21 H C 1.541 176.926 175.328 0.096 0.000 1.004 21 H CA 0.618 56.724 56.048 0.096 0.000 1.231 21 H CB 0.140 29.942 29.762 0.067 0.000 1.382 21 H HN 0.189 nan 8.280 nan 0.000 0.580 22 C N -0.584 118.855 119.300 0.231 0.000 3.038 22 C HA 0.149 4.609 4.460 0.000 0.000 0.279 22 C C 2.099 177.230 174.990 0.235 0.000 1.276 22 C CA -0.593 58.550 59.018 0.208 0.000 1.697 22 C CB -0.068 27.802 27.740 0.215 0.000 2.032 22 C HN 0.488 nan 8.230 nan 0.000 0.636 23 K N 1.517 122.027 120.400 0.184 0.000 2.063 23 K HA -0.207 4.113 4.320 0.000 0.000 0.208 23 K C 2.636 179.323 176.600 0.145 0.000 1.048 23 K CA 2.160 58.539 56.287 0.152 0.000 0.928 23 K CB -0.210 32.356 32.500 0.109 0.000 0.713 23 K HN 0.601 nan 8.250 nan 0.000 0.442 24 Q N 0.797 120.672 119.800 0.126 0.000 2.124 24 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 24 Q C 1.882 177.977 176.000 0.159 0.000 0.977 24 Q CA 2.025 57.898 55.803 0.117 0.000 0.850 24 Q CB -0.607 28.185 28.738 0.090 0.000 0.901 24 Q HN 0.394 nan 8.270 nan 0.000 0.429 25 M N -0.669 119.047 119.600 0.193 0.000 2.086 25 M HA -0.034 4.446 4.480 0.000 0.000 0.261 25 M C 2.288 178.825 176.300 0.395 0.000 1.067 25 M CA 1.728 57.179 55.300 0.252 0.000 1.116 25 M CB -0.011 32.709 32.600 0.199 0.000 1.348 25 M HN 0.505 nan 8.290 nan 0.000 0.407 26 L N -0.052 121.405 121.223 0.391 0.000 2.093 26 L HA -0.188 4.152 4.340 0.000 0.000 0.208 26 L C 2.168 179.193 176.870 0.259 0.000 1.085 26 L CA 1.605 56.585 54.840 0.233 0.000 0.755 26 L CB -0.416 41.607 42.059 -0.060 0.000 0.904 26 L HN 0.282 nan 8.230 nan 0.000 0.435 27 M N -1.038 118.680 119.600 0.197 0.000 2.065 27 M HA -0.195 4.285 4.480 0.000 0.000 0.259 27 M C 2.435 178.837 176.300 0.170 0.000 1.069 27 M CA 1.852 57.244 55.300 0.154 0.000 1.110 27 M CB -1.396 31.271 32.600 0.111 0.000 1.328 27 M HN 0.278 nan 8.290 nan 0.000 0.405 28 S N -0.518 115.296 115.700 0.189 0.000 2.359 28 S HA -0.210 4.260 4.470 0.000 0.000 0.224 28 S C 1.499 176.227 174.600 0.213 0.000 1.035 28 S CA 1.422 59.722 58.200 0.166 0.000 1.018 28 S CB -0.556 62.744 63.200 0.167 0.000 0.876 28 S HN 0.624 nan 8.310 nan 0.000 0.448 29 W N 2.141 123.528 121.300 0.146 0.000 2.335 29 W HA -0.157 4.503 4.660 -0.000 0.000 0.311 29 W C 2.034 178.671 176.519 0.197 0.000 1.213 29 W CA 1.102 58.573 57.345 0.210 0.000 1.274 29 W CB -0.603 29.005 29.460 0.247 0.000 1.148 29 W HN 0.004 nan 8.180 nan 0.000 0.498 30 V N 0.607 120.680 119.914 0.266 0.000 2.343 30 V HA -0.298 3.822 4.120 0.000 0.000 0.247 30 V C 2.106 178.171 176.094 -0.048 0.000 1.051 30 V CA 2.409 64.745 62.300 0.060 0.000 1.036 30 V CB -0.817 31.104 31.823 0.163 0.000 0.654 30 V HN 0.186 nan 8.190 nan 0.000 0.451 31 E N 0.071 120.268 120.200 -0.005 0.000 2.047 31 E HA -0.235 4.115 4.350 0.000 0.000 0.191 31 E C 2.382 178.917 176.600 -0.109 0.000 0.987 31 E CA 1.356 57.734 56.400 -0.037 0.000 0.799 31 E CB -0.201 29.496 29.700 -0.005 0.000 0.752 31 E HN 0.619 nan 8.360 nan 0.000 0.449 32 R N -0.049 120.350 120.500 -0.168 0.000 2.237 32 R HA -0.090 4.250 4.340 0.000 0.000 0.219 32 R C 0.774 176.771 176.300 -0.504 0.000 1.080 32 R CA 1.298 57.213 56.100 -0.307 0.000 0.995 32 R CB -0.025 30.076 30.300 -0.332 0.000 0.875 32 R HN 0.275 nan 8.270 nan 0.000 0.462 33 H N -0.097 118.763 119.070 -0.349 0.000 2.581 33 H HA 0.079 4.635 4.556 0.000 0.000 0.275 33 H C 0.912 176.087 175.328 -0.256 0.000 1.126 33 H CA -0.151 55.665 56.048 -0.386 0.000 1.097 33 H CB 0.785 30.106 29.762 -0.735 0.000 1.626 33 H HN 0.389 nan 8.280 nan 0.000 0.565 34 Q N 1.698 121.441 119.800 -0.095 0.000 2.077 34 Q HA -0.096 4.244 4.340 0.000 0.000 0.206 34 Q C -0.897 175.096 176.000 -0.011 0.000 0.989 34 Q CA 1.610 57.387 55.803 -0.044 0.000 0.853 34 Q CB -0.293 28.422 28.738 -0.039 0.000 0.907 34 Q HN 0.264 nan 8.270 nan 0.000 0.418 35 P HA -0.184 nan 4.420 nan 0.000 0.216 35 P C 1.144 178.466 177.300 0.037 0.000 1.150 35 P CA 0.997 64.097 63.100 0.000 0.000 0.843 35 P CB -0.073 31.618 31.700 -0.015 0.000 0.787 36 L N -1.363 119.897 121.223 0.061 0.000 2.127 36 L HA 0.016 4.356 4.340 0.000 0.000 0.203 36 L C 2.105 179.125 176.870 0.249 0.000 1.080 36 L CA 1.546 56.475 54.840 0.149 0.000 0.768 36 L CB -1.380 40.766 42.059 0.145 0.000 0.924 36 L HN -0.140 nan 8.230 nan 0.000 0.444 37 L N -0.517 120.805 121.223 0.165 0.000 2.141 37 L HA -0.171 4.169 4.340 0.000 0.000 0.209 37 L C 2.338 179.314 176.870 0.177 0.000 1.094 37 L CA 1.087 56.051 54.840 0.207 0.000 0.763 37 L CB -0.540 41.572 42.059 0.089 0.000 0.908 37 L HN 0.350 nan 8.230 nan 0.000 0.437 38 E N -0.084 120.173 120.200 0.095 0.000 2.331 38 E HA -0.237 4.113 4.350 0.000 0.000 0.199 38 E C 1.883 178.496 176.600 0.021 0.000 1.008 38 E CA 0.754 57.182 56.400 0.046 0.000 0.843 38 E CB 0.012 29.722 29.700 0.018 0.000 0.761 38 E HN 0.610 nan 8.360 nan 0.000 0.507 39 Q N -0.532 119.284 119.800 0.026 0.000 2.425 39 Q HA 0.031 4.371 4.340 0.000 0.000 0.204 39 Q C 0.534 176.333 176.000 -0.336 0.000 0.933 39 Q CA 0.447 56.164 55.803 -0.143 0.000 0.939 39 Q CB 0.360 28.982 28.738 -0.193 0.000 1.044 39 Q HN 0.362 nan 8.270 nan 0.000 0.513 40 H N -0.741 118.316 119.070 -0.022 0.000 2.858 40 H HA 0.382 4.938 4.556 0.000 0.000 0.318 40 H C -0.551 174.741 175.328 -0.060 0.000 1.419 40 H CA -0.946 55.060 56.048 -0.068 0.000 1.373 40 H CB 1.554 31.280 29.762 -0.059 0.000 1.915 40 H HN -0.194 nan 8.280 nan 0.000 0.704 41 V N 2.858 122.803 119.914 0.051 0.000 2.383 41 V HA 0.195 4.315 4.120 0.000 0.000 0.275 41 V C 0.283 176.433 176.094 0.094 0.000 1.036 41 V CA -0.494 61.817 62.300 0.017 0.000 0.889 41 V CB 0.588 32.439 31.823 0.047 0.000 0.985 41 V HN 0.291 nan 8.190 nan 0.000 0.459 42 L N 5.784 126.991 121.223 -0.027 0.000 2.307 42 L HA 0.617 4.957 4.340 0.000 0.000 0.282 42 L C -0.895 175.881 176.870 -0.156 0.000 1.051 42 L CA -0.468 54.386 54.840 0.023 0.000 0.804 42 L CB 0.995 43.072 42.059 0.032 0.000 1.197 42 L HN 0.512 nan 8.230 nan 0.000 0.431 43 Y N 1.254 121.581 120.300 0.046 0.000 2.576 43 Y HA 0.835 5.385 4.550 0.000 0.000 0.346 43 Y C 0.102 176.003 175.900 0.001 0.000 1.018 43 Y CA -0.747 57.365 58.100 0.021 0.000 1.050 43 Y CB 2.325 40.794 38.460 0.016 0.000 1.280 43 Y HN 0.662 nan 8.280 nan 0.000 0.474 44 A N 0.003 122.907 122.820 0.141 0.000 2.586 44 A HA 0.673 4.993 4.320 0.000 0.000 0.290 44 A C -0.793 176.807 177.584 0.027 0.000 1.086 44 A CA -0.730 51.340 52.037 0.055 0.000 0.665 44 A CB 0.453 19.475 19.000 0.037 0.000 1.279 44 A HN 0.683 nan 8.150 nan 0.000 0.423 45 T N -0.595 113.955 114.554 -0.008 0.000 2.828 45 T HA 0.478 4.828 4.350 0.000 0.000 0.290 45 T C 1.616 176.321 174.700 0.008 0.000 1.019 45 T CA 0.185 62.279 62.100 -0.011 0.000 1.031 45 T CB 0.903 69.756 68.868 -0.026 0.000 1.001 45 T HN 1.796 nan 8.240 nan 0.000 0.531 46 G N 1.250 110.053 108.800 0.005 0.000 2.681 46 G HA2 -0.306 3.654 3.960 0.000 0.000 0.220 46 G HA3 -0.306 3.654 3.960 0.000 0.000 0.220 46 G C 1.472 176.381 174.900 0.015 0.000 1.210 46 G CA 1.695 46.800 45.100 0.008 0.000 0.783 46 G HN 0.803 nan 8.290 nan 0.000 0.609 47 T N 0.282 114.849 114.554 0.022 0.000 2.737 47 T HA -0.071 4.279 4.350 0.000 0.000 0.265 47 T C 2.555 177.277 174.700 0.036 0.000 1.038 47 T CA 1.774 63.892 62.100 0.030 0.000 1.144 47 T CB -0.676 68.216 68.868 0.039 0.000 0.866 47 T HN 0.298 nan 8.240 nan 0.000 0.434 48 T N 1.504 116.084 114.554 0.044 0.000 2.652 48 T HA -0.065 4.285 4.350 0.000 0.000 0.267 48 T C 2.339 177.059 174.700 0.033 0.000 1.039 48 T CA 1.506 63.633 62.100 0.045 0.000 1.153 48 T CB -1.050 67.843 68.868 0.041 0.000 0.863 48 T HN 0.531 nan 8.240 nan 0.000 0.428 49 G N 1.977 110.792 108.800 0.025 0.000 2.476 49 G HA2 -0.297 3.663 3.960 0.000 0.000 0.218 49 G HA3 -0.297 3.663 3.960 0.000 0.000 0.218 49 G C 1.641 176.551 174.900 0.017 0.000 1.164 49 G CA 0.810 45.922 45.100 0.020 0.000 0.768 49 G HN 0.436 nan 8.290 nan 0.000 0.560 50 N N 0.210 118.919 118.700 0.016 0.000 2.188 50 N HA -0.002 4.738 4.740 0.000 0.000 0.184 50 N C 2.345 177.865 175.510 0.017 0.000 1.018 50 N CA 0.736 53.793 53.050 0.013 0.000 0.858 50 N CB -0.130 38.364 38.487 0.011 0.000 0.989 50 N HN 0.293 nan 8.380 nan 0.000 0.426 51 L N 0.752 121.990 121.223 0.024 0.000 2.093 51 L HA -0.075 4.265 4.340 0.000 0.000 0.208 51 L C 2.265 179.154 176.870 0.030 0.000 1.085 51 L CA 0.698 55.555 54.840 0.028 0.000 0.755 51 L CB -0.297 41.784 42.059 0.037 0.000 0.904 51 L HN 0.098 nan 8.230 nan 0.000 0.435 52 I N -0.175 120.415 120.570 0.033 0.000 2.142 52 I HA -0.298 3.872 4.170 0.000 0.000 0.240 52 I C 2.805 178.936 176.117 0.025 0.000 1.078 52 I CA 1.753 63.075 61.300 0.036 0.000 1.343 52 I CB -0.251 37.774 38.000 0.042 0.000 1.046 52 I HN 0.331 nan 8.210 nan 0.000 0.405 53 S N 1.065 116.774 115.700 0.016 0.000 2.399 53 S HA -0.185 4.286 4.470 0.000 0.000 0.231 53 S C 2.367 176.972 174.600 0.007 0.000 1.022 53 S CA 1.168 59.373 58.200 0.008 0.000 0.983 53 S CB -0.777 62.422 63.200 -0.001 0.000 0.803 53 S HN 0.469 nan 8.310 nan 0.000 0.480 54 R N 1.015 121.521 120.500 0.010 0.000 2.148 54 R HA 0.509 4.849 4.340 0.000 0.000 0.223 54 R C 2.404 178.711 176.300 0.011 0.000 1.088 54 R CA 1.411 57.516 56.100 0.009 0.000 0.985 54 R CB -1.495 28.812 30.300 0.011 0.000 0.880 54 R HN 0.744 nan 8.270 nan 0.000 0.451 55 A N -0.042 122.788 122.820 0.015 0.000 2.014 55 A HA 0.055 4.375 4.320 0.000 0.000 0.210 55 A C 2.325 179.917 177.584 0.013 0.000 1.188 55 A CA 1.687 53.734 52.037 0.016 0.000 0.731 55 A CB 0.057 19.072 19.000 0.024 0.000 0.858 55 A HN 0.595 nan 8.150 nan 0.000 0.464 56 T N -5.592 108.970 114.554 0.013 0.000 2.990 56 T HA 0.405 4.755 4.350 0.000 0.000 0.250 56 T C 1.490 176.192 174.700 0.003 0.000 1.041 56 T CA 1.191 63.295 62.100 0.008 0.000 1.010 56 T CB 0.323 69.198 68.868 0.012 0.000 1.003 56 T HN 1.604 nan 8.240 nan 0.000 0.499 57 G N 1.596 110.398 108.800 0.003 0.000 2.184 57 G HA2 -0.291 3.669 3.960 0.000 0.000 0.264 57 G HA3 -0.291 3.669 3.960 0.000 0.000 0.264 57 G C 0.110 175.008 174.900 -0.004 0.000 0.975 57 G CA 0.505 45.604 45.100 -0.002 0.000 0.642 57 G HN 0.603 nan 8.290 nan 0.000 0.536 58 M N 0.532 120.131 119.600 -0.001 0.000 2.207 58 M HA 0.150 4.630 4.480 0.000 0.000 0.311 58 M C 0.887 177.180 176.300 -0.011 0.000 1.127 58 M CA -0.050 55.248 55.300 -0.003 0.000 1.181 58 M CB 0.354 32.959 32.600 0.008 0.000 1.409 58 M HN 0.289 nan 8.290 nan 0.000 0.461 59 N N 1.508 120.195 118.700 -0.021 0.000 2.414 59 N HA 0.332 5.072 4.740 0.000 0.000 0.256 59 N C -1.967 173.510 175.510 -0.056 0.000 1.029 59 N CA -0.278 52.749 53.050 -0.038 0.000 0.948 59 N CB 0.782 39.241 38.487 -0.047 0.000 1.102 59 N HN 0.303 nan 8.380 nan 0.000 0.496 60 V N 3.589 123.470 119.914 -0.057 0.000 2.487 60 V HA 0.265 4.385 4.120 0.000 0.000 0.298 60 V C -0.002 176.032 176.094 -0.099 0.000 1.028 60 V CA -1.116 61.140 62.300 -0.073 0.000 0.860 60 V CB 1.617 33.426 31.823 -0.024 0.000 0.991 60 V HN 0.648 nan 8.190 nan 0.000 0.427 61 N N 3.826 122.414 118.700 -0.186 0.000 2.508 61 N HA 0.325 5.065 4.740 0.000 0.000 0.253 61 N C 0.122 175.614 175.510 -0.030 0.000 1.145 61 N CA 0.020 52.972 53.050 -0.163 0.000 0.973 61 N CB 1.573 39.831 38.487 -0.382 0.000 1.305 61 N HN 0.853 nan 8.380 nan 0.000 0.506 62 A N 3.706 126.519 122.820 -0.011 0.000 2.362 62 A HA 0.396 4.716 4.320 0.000 0.000 0.276 62 A C 0.862 178.460 177.584 0.024 0.000 1.153 62 A CA -0.320 51.726 52.037 0.014 0.000 0.813 62 A CB 0.577 19.579 19.000 0.004 0.000 1.081 62 A HN 0.496 nan 8.150 nan 0.000 0.507 63 M N 1.846 121.464 119.600 0.031 0.000 2.416 63 M HA 0.433 4.913 4.480 0.000 0.000 0.227 63 M C 0.270 176.572 176.300 0.004 0.000 1.063 63 M CA -0.441 54.872 55.300 0.021 0.000 1.192 63 M CB -0.382 32.230 32.600 0.019 0.000 1.274 63 M HN 0.498 nan 8.290 nan 0.000 0.645 64 L N 0.480 121.700 121.223 -0.005 0.000 2.472 64 L HA 0.111 4.451 4.340 0.000 0.000 0.260 64 L C 0.953 177.812 176.870 -0.018 0.000 1.209 64 L CA -0.131 54.701 54.840 -0.012 0.000 0.817 64 L CB 0.658 42.707 42.059 -0.018 0.000 1.106 64 L HN 0.676 nan 8.230 nan 0.000 0.479 65 S N 0.525 116.211 115.700 -0.023 0.000 2.566 65 S HA 0.062 4.532 4.470 0.000 0.000 0.280 65 S C 1.243 175.810 174.600 -0.056 0.000 1.343 65 S CA 0.124 58.307 58.200 -0.029 0.000 1.036 65 S CB 1.186 64.364 63.200 -0.035 0.000 0.866 65 S HN 0.758 nan 8.310 nan 0.000 0.526 66 G N 4.314 113.083 108.800 -0.051 0.000 2.491 66 G HA2 -0.151 3.809 3.960 0.000 0.000 0.218 66 G HA3 -0.151 3.809 3.960 0.000 0.000 0.218 66 G C -1.105 173.642 174.900 -0.256 0.000 1.180 66 G CA 0.942 45.999 45.100 -0.072 0.000 0.774 66 G HN 0.652 nan 8.290 nan 0.000 0.562 67 P HA -0.012 nan 4.420 nan 0.000 0.222 67 P C 1.690 178.875 177.300 -0.193 0.000 1.147 67 P CA 0.965 63.746 63.100 -0.531 0.000 0.790 67 P CB 0.074 31.505 31.700 -0.448 0.000 0.780 68 M N -2.392 117.132 119.600 -0.127 0.000 2.494 68 M HA 0.351 4.831 4.480 0.000 0.000 0.232 68 M C 1.180 177.454 176.300 -0.043 0.000 1.137 68 M CA 0.617 55.878 55.300 -0.065 0.000 1.012 68 M CB -0.579 31.992 32.600 -0.048 0.000 1.567 68 M HN 0.151 nan 8.290 nan 0.000 0.486 69 G N -0.728 108.046 108.800 -0.045 0.000 2.260 69 G HA2 -0.164 3.796 3.960 0.000 0.000 0.179 69 G HA3 -0.164 3.796 3.960 0.000 0.000 0.179 69 G C 0.996 175.882 174.900 -0.023 0.000 1.002 69 G CA 0.024 45.111 45.100 -0.023 0.000 0.677 69 G HN 0.462 nan 8.290 nan 0.000 0.486 70 G N 0.851 109.632 108.800 -0.032 0.000 2.440 70 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 70 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 70 G C 1.218 176.092 174.900 -0.043 0.000 1.154 70 G CA 1.886 46.966 45.100 -0.033 0.000 0.767 70 G HN 0.427 nan 8.290 nan 0.000 0.552 71 D N 0.306 120.689 120.400 -0.028 0.000 2.144 71 D HA -0.061 4.579 4.640 0.000 0.000 0.200 71 D C 2.703 178.985 176.300 -0.031 0.000 0.978 71 D CA 0.779 54.754 54.000 -0.042 0.000 0.833 71 D CB -0.226 40.603 40.800 0.048 0.000 0.961 71 D HN 0.409 nan 8.370 nan 0.000 0.470 72 Q N 0.066 119.860 119.800 -0.009 0.000 2.230 72 Q HA -0.075 4.265 4.340 0.000 0.000 0.202 72 Q C 2.111 178.091 176.000 -0.033 0.000 0.963 72 Q CA 0.656 56.453 55.803 -0.011 0.000 0.866 72 Q CB -0.002 28.737 28.738 0.001 0.000 0.931 72 Q HN 0.448 nan 8.270 nan 0.000 0.452 73 Q N -0.059 119.717 119.800 -0.039 0.000 2.079 73 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 73 Q C 2.244 178.198 176.000 -0.076 0.000 0.974 73 Q CA 1.276 57.049 55.803 -0.050 0.000 0.840 73 Q CB 0.089 28.805 28.738 -0.036 0.000 0.898 73 Q HN 0.194 nan 8.270 nan 0.000 0.430 74 V N 0.402 120.266 119.914 -0.083 0.000 2.358 74 V HA -0.191 3.929 4.120 0.000 0.000 0.246 74 V C 2.244 178.271 176.094 -0.112 0.000 1.047 74 V CA 1.971 64.203 62.300 -0.114 0.000 1.035 74 V CB -1.151 30.595 31.823 -0.129 0.000 0.658 74 V HN 0.527 nan 8.190 nan 0.000 0.452 75 G N -0.318 108.436 108.800 -0.077 0.000 2.440 75 G HA2 -0.238 3.722 3.960 0.000 0.000 0.218 75 G HA3 -0.238 3.722 3.960 0.000 0.000 0.218 75 G C 1.769 176.620 174.900 -0.081 0.000 1.154 75 G CA 1.125 46.195 45.100 -0.051 0.000 0.767 75 G HN 0.609 nan 8.290 nan 0.000 0.552 76 A N 0.562 123.329 122.820 -0.089 0.000 1.902 76 A HA 0.093 4.413 4.320 0.000 0.000 0.217 76 A C 2.443 179.916 177.584 -0.185 0.000 1.181 76 A CA 1.274 53.241 52.037 -0.117 0.000 0.623 76 A CB -0.419 18.526 19.000 -0.091 0.000 0.818 76 A HN 0.356 nan 8.150 nan 0.000 0.443 77 L N -0.635 120.473 121.223 -0.191 0.000 2.083 77 L HA -0.194 4.146 4.340 0.000 0.000 0.209 77 L C 2.502 179.191 176.870 -0.300 0.000 1.083 77 L CA 1.228 55.916 54.840 -0.253 0.000 0.752 77 L CB -0.513 41.376 42.059 -0.284 0.000 0.899 77 L HN 0.398 nan 8.230 nan 0.000 0.433 78 I N -0.273 120.141 120.570 -0.261 0.000 2.179 78 I HA -0.307 3.863 4.170 0.000 0.000 0.242 78 I C 2.764 178.567 176.117 -0.523 0.000 1.088 78 I CA 1.736 62.873 61.300 -0.272 0.000 1.357 78 I CB -0.280 37.646 38.000 -0.124 0.000 1.051 78 I HN 0.354 nan 8.210 nan 0.000 0.409 79 S N -0.051 115.304 115.700 -0.575 0.000 2.447 79 S HA -0.160 4.310 4.470 0.000 0.000 0.233 79 S C 1.576 175.579 174.600 -0.995 0.000 1.006 79 S CA 0.993 58.560 58.200 -1.055 0.000 0.957 79 S CB -0.399 62.571 63.200 -0.383 0.000 0.773 79 S HN 0.499 nan 8.310 nan 0.000 0.507 80 E N 0.622 120.462 120.200 -0.600 0.000 2.479 80 E HA 0.299 4.649 4.350 0.000 0.000 0.193 80 E C 1.074 177.413 176.600 -0.435 0.000 1.049 80 E CA 0.158 56.280 56.400 -0.464 0.000 0.870 80 E CB -0.049 29.464 29.700 -0.312 0.000 0.944 80 E HN 0.693 nan 8.360 nan 0.000 0.492 81 G N 1.990 110.492 108.800 -0.495 0.000 2.147 81 G HA2 -0.340 3.620 3.960 0.000 0.000 0.244 81 G HA3 -0.340 3.620 3.960 0.000 0.000 0.244 81 G C 0.726 175.456 174.900 -0.283 0.000 1.005 81 G CA 0.568 45.457 45.100 -0.352 0.000 0.713 81 G HN 0.253 nan 8.290 nan 0.000 0.515 82 K N -0.868 119.335 120.400 -0.327 0.000 2.367 82 K HA 0.325 4.645 4.320 0.000 0.000 0.194 82 K C 0.581 176.927 176.600 -0.424 0.000 1.027 82 K CA 0.151 56.202 56.287 -0.394 0.000 1.075 82 K CB 0.736 33.004 32.500 -0.386 0.000 0.845 82 K HN 0.344 nan 8.250 nan 0.000 0.529 83 I N 1.379 121.773 120.570 -0.293 0.000 2.465 83 I HA 0.100 4.270 4.170 0.000 0.000 0.291 83 I C 0.115 176.190 176.117 -0.070 0.000 1.014 83 I CA -0.213 60.968 61.300 -0.199 0.000 1.093 83 I CB 1.852 39.720 38.000 -0.220 0.000 1.267 83 I HN -0.014 nan 8.210 nan 0.000 0.431 84 D N 4.037 124.452 120.400 0.025 0.000 2.422 84 D HA 0.132 4.772 4.640 0.000 0.000 0.218 84 D C 0.179 176.513 176.300 0.057 0.000 1.047 84 D CA 0.859 54.885 54.000 0.043 0.000 0.885 84 D CB 1.667 42.504 40.800 0.062 0.000 1.035 84 D HN 0.164 nan 8.370 nan 0.000 0.502 85 V N 1.744 121.701 119.914 0.071 0.000 2.686 85 V HA 0.321 4.441 4.120 0.000 0.000 0.306 85 V C -1.167 174.980 176.094 0.089 0.000 1.065 85 V CA -0.961 61.404 62.300 0.108 0.000 0.894 85 V CB 2.915 34.845 31.823 0.179 0.000 1.004 85 V HN -0.057 nan 8.190 nan 0.000 0.424 86 L N 6.161 127.435 121.223 0.086 0.000 2.319 86 L HA 0.662 5.002 4.340 0.000 0.000 0.281 86 L C -0.906 176.009 176.870 0.076 0.000 1.005 86 L CA -0.042 54.839 54.840 0.068 0.000 0.828 86 L CB 1.292 43.396 42.059 0.075 0.000 1.227 86 L HN 0.475 nan 8.230 nan 0.000 0.415 87 I N 6.587 127.168 120.570 0.020 0.000 2.337 87 I HA 0.251 4.421 4.170 0.000 0.000 0.285 87 I C -0.770 175.352 176.117 0.009 0.000 1.041 87 I CA -0.040 61.215 61.300 -0.075 0.000 1.199 87 I CB 0.426 38.234 38.000 -0.319 0.000 1.370 87 I HN 0.615 nan 8.210 nan 0.000 0.470 88 F N 6.623 126.574 119.950 0.002 0.000 2.434 88 F HA 0.432 4.960 4.527 0.000 0.000 0.367 88 F C -0.504 175.469 175.800 0.289 0.000 1.093 88 F CA -0.745 57.302 58.000 0.078 0.000 1.085 88 F CB 0.792 39.855 39.000 0.105 0.000 1.322 88 F HN 0.260 nan 8.300 nan 0.000 0.452 89 F N 7.100 127.186 119.950 0.227 0.000 2.567 89 F HA 0.069 4.596 4.527 0.000 0.000 0.352 89 F C 0.419 176.138 175.800 -0.135 0.000 1.229 89 F CA -0.853 57.119 58.000 -0.047 0.000 1.228 89 F CB 0.101 39.071 39.000 -0.049 0.000 1.568 89 F HN 0.454 nan 8.300 nan 0.000 0.634 90 W N 2.357 123.409 121.300 -0.415 0.000 2.237 90 W HA 0.260 4.920 4.660 0.000 0.000 0.335 90 W C -0.548 175.899 176.519 -0.120 0.000 1.230 90 W CA -0.992 55.960 57.345 -0.654 0.000 1.253 90 W CB 0.410 29.257 29.460 -1.022 0.000 1.129 90 W HN 0.221 nan 8.180 nan 0.000 0.590 91 D N 3.959 124.598 120.400 0.399 0.000 2.336 91 D HA 0.148 4.788 4.640 0.000 0.000 0.249 91 D C -1.275 175.029 176.300 0.007 0.000 1.213 91 D CA -2.251 51.828 54.000 0.133 0.000 0.870 91 D CB 1.424 42.390 40.800 0.277 0.000 1.076 91 D HN 0.117 nan 8.370 nan 0.000 0.483 92 P HA 0.078 nan 4.420 nan 0.000 0.255 92 P C 0.691 177.925 177.300 -0.110 0.000 1.248 92 P CA 0.232 63.127 63.100 -0.342 0.000 0.807 92 P CB 0.409 31.726 31.700 -0.639 0.000 1.150 93 L N -1.222 119.939 121.223 -0.103 0.000 3.122 93 L HA 0.365 4.705 4.340 0.000 0.000 0.274 93 L C 0.033 176.848 176.870 -0.092 0.000 1.222 93 L CA 0.023 54.806 54.840 -0.095 0.000 1.028 93 L CB -0.003 41.977 42.059 -0.130 0.000 1.386 93 L HN -0.121 nan 8.230 nan 0.000 0.578 94 N N 0.526 119.202 118.700 -0.041 0.000 2.367 94 N HA 0.477 5.217 4.740 0.000 0.000 0.278 94 N C -0.969 174.548 175.510 0.012 0.000 1.117 94 N CA -0.312 52.714 53.050 -0.039 0.000 0.867 94 N CB 2.596 41.038 38.487 -0.075 0.000 1.649 94 N HN -0.055 nan 8.380 nan 0.000 0.479 95 A N 1.057 123.878 122.820 0.002 0.000 2.328 95 A HA 0.554 4.874 4.320 0.000 0.000 0.284 95 A C 0.211 177.779 177.584 -0.026 0.000 1.160 95 A CA -0.458 51.578 52.037 -0.002 0.000 0.818 95 A CB 0.087 19.087 19.000 -0.001 0.000 1.087 95 A HN 0.374 nan 8.150 nan 0.000 0.504 96 V N 1.801 121.667 119.914 -0.080 0.000 2.483 96 V HA 0.468 4.588 4.120 0.000 0.000 0.295 96 V C -1.655 174.380 176.094 -0.099 0.000 1.035 96 V CA -1.621 60.583 62.300 -0.159 0.000 0.896 96 V CB 1.206 32.738 31.823 -0.484 0.000 0.986 96 V HN 0.741 nan 8.190 nan 0.000 0.447 97 P HA -0.174 nan 4.420 nan 0.000 0.216 97 P C 0.803 178.163 177.300 0.101 0.000 1.150 97 P CA 1.610 64.757 63.100 0.078 0.000 0.837 97 P CB -0.207 31.567 31.700 0.123 0.000 0.786 98 H N -1.177 117.899 119.070 0.011 0.000 2.704 98 H HA 0.244 4.800 4.556 0.000 0.000 0.315 98 H C 0.678 176.030 175.328 0.041 0.000 1.117 98 H CA -0.198 55.868 56.048 0.029 0.000 1.129 98 H CB -0.876 28.913 29.762 0.046 0.000 1.439 98 H HN 0.059 nan 8.280 nan 0.000 0.528 99 D N 2.192 122.518 120.400 -0.122 0.000 2.149 99 D HA -0.105 4.535 4.640 0.000 0.000 0.198 99 D C -0.480 175.784 176.300 -0.061 0.000 0.990 99 D CA 0.912 54.837 54.000 -0.126 0.000 0.839 99 D CB -0.304 40.437 40.800 -0.098 0.000 0.948 99 D HN 0.316 nan 8.370 nan 0.000 0.460 100 P HA -0.100 nan 4.420 nan 0.000 0.217 100 P C 0.653 177.969 177.300 0.026 0.000 1.150 100 P CA 1.368 64.468 63.100 -0.000 0.000 0.832 100 P CB -0.035 31.674 31.700 0.016 0.000 0.787 101 D N -0.321 120.125 120.400 0.076 0.000 2.117 101 D HA -0.114 4.526 4.640 0.000 0.000 0.197 101 D C 2.081 178.458 176.300 0.129 0.000 0.987 101 D CA 0.841 54.910 54.000 0.115 0.000 0.829 101 D CB -1.059 39.859 40.800 0.195 0.000 0.961 101 D HN -0.032 nan 8.370 nan 0.000 0.460 102 V N 0.434 120.428 119.914 0.134 0.000 2.287 102 V HA -0.257 3.863 4.120 0.000 0.000 0.248 102 V C 2.183 178.279 176.094 0.003 0.000 1.053 102 V CA 1.640 64.041 62.300 0.168 0.000 1.027 102 V CB -0.350 31.498 31.823 0.042 0.000 0.646 102 V HN 0.061 nan 8.190 nan 0.000 0.447 103 K N 0.409 120.752 120.400 -0.096 0.000 2.097 103 K HA -0.003 4.317 4.320 0.000 0.000 0.205 103 K C 2.171 178.742 176.600 -0.048 0.000 1.050 103 K CA 1.410 57.618 56.287 -0.132 0.000 0.938 103 K CB -0.805 31.617 32.500 -0.129 0.000 0.718 103 K HN 0.470 nan 8.250 nan 0.000 0.442 104 A N 0.496 123.314 122.820 -0.003 0.000 1.902 104 A HA -0.130 4.190 4.320 0.000 0.000 0.217 104 A C 2.054 179.662 177.584 0.040 0.000 1.181 104 A CA 1.322 53.370 52.037 0.019 0.000 0.623 104 A CB -0.609 18.409 19.000 0.030 0.000 0.818 104 A HN 0.251 nan 8.150 nan 0.000 0.443 105 L N -0.141 121.123 121.223 0.067 0.000 2.017 105 L HA -0.088 4.252 4.340 0.000 0.000 0.208 105 L C 2.262 179.191 176.870 0.098 0.000 1.073 105 L CA 1.734 56.624 54.840 0.083 0.000 0.745 105 L CB -0.599 41.522 42.059 0.103 0.000 0.894 105 L HN 0.394 nan 8.230 nan 0.000 0.432 106 L N -0.740 120.539 121.223 0.094 0.000 2.131 106 L HA -0.187 4.153 4.340 0.000 0.000 0.210 106 L C 2.791 179.678 176.870 0.028 0.000 1.092 106 L CA 1.319 56.194 54.840 0.057 0.000 0.759 106 L CB -0.563 41.461 42.059 -0.059 0.000 0.903 106 L HN 0.329 nan 8.230 nan 0.000 0.435 107 R N 0.441 120.946 120.500 0.008 0.000 2.075 107 R HA -0.139 4.201 4.340 0.000 0.000 0.232 107 R C 2.321 178.633 176.300 0.021 0.000 1.126 107 R CA 1.211 57.310 56.100 -0.001 0.000 0.963 107 R CB -0.100 30.193 30.300 -0.012 0.000 0.858 107 R HN 0.339 nan 8.270 nan 0.000 0.435 108 L N 0.145 121.405 121.223 0.063 0.000 2.056 108 L HA -0.092 4.248 4.340 0.000 0.000 0.207 108 L C 2.544 179.526 176.870 0.187 0.000 1.078 108 L CA 1.237 56.160 54.840 0.138 0.000 0.749 108 L CB -0.472 41.687 42.059 0.168 0.000 0.901 108 L HN 0.320 nan 8.230 nan 0.000 0.433 109 A N -0.835 122.065 122.820 0.134 0.000 1.972 109 A HA -0.181 4.139 4.320 0.000 0.000 0.219 109 A C 2.251 179.899 177.584 0.106 0.000 1.169 109 A CA 2.167 54.284 52.037 0.133 0.000 0.635 109 A CB -0.648 18.419 19.000 0.111 0.000 0.810 109 A HN 0.392 nan 8.150 nan 0.000 0.446 110 T N -0.705 113.884 114.554 0.059 0.000 2.770 110 T HA -0.065 4.285 4.350 0.000 0.000 0.263 110 T C 1.892 176.576 174.700 -0.027 0.000 1.039 110 T CA 1.366 63.477 62.100 0.018 0.000 1.142 110 T CB -0.330 68.535 68.868 -0.003 0.000 0.868 110 T HN 0.139 nan 8.240 nan 0.000 0.435 111 V N -0.100 119.765 119.914 -0.082 0.000 2.343 111 V HA -0.157 3.963 4.120 0.000 0.000 0.247 111 V C 1.769 177.643 176.094 -0.365 0.000 1.051 111 V CA 1.400 63.542 62.300 -0.263 0.000 1.036 111 V CB -0.587 31.003 31.823 -0.388 0.000 0.654 111 V HN 0.636 nan 8.190 nan 0.000 0.451 112 W N -0.563 120.718 121.300 -0.032 0.000 3.292 112 W HA 0.246 4.906 4.660 -0.000 0.000 0.263 112 W C 1.176 177.685 176.519 -0.017 0.000 1.318 112 W CA 0.205 57.531 57.345 -0.032 0.000 1.663 112 W CB -0.402 29.032 29.460 -0.044 0.000 1.114 112 W HN 0.357 nan 8.180 nan 0.000 0.706 113 N N 1.479 120.250 118.700 0.119 0.000 2.714 113 N HA -0.221 4.519 4.740 0.000 0.000 0.253 113 N C -0.635 174.942 175.510 0.111 0.000 1.024 113 N CA 1.159 54.263 53.050 0.090 0.000 0.726 113 N CB -1.457 37.067 38.487 0.061 0.000 0.908 113 N HN 0.390 nan 8.380 nan 0.000 0.542 114 I N -2.966 117.676 120.570 0.119 0.000 2.648 114 I HA 0.748 4.918 4.170 0.000 0.000 0.304 114 I C -2.042 174.133 176.117 0.098 0.000 1.009 114 I CA -2.512 58.851 61.300 0.104 0.000 1.114 114 I CB 1.556 39.612 38.000 0.095 0.000 1.293 114 I HN -0.154 nan 8.210 nan 0.000 0.449 115 P HA 0.180 nan 4.420 nan 0.000 0.264 115 P C -1.016 176.350 177.300 0.109 0.000 1.193 115 P CA -0.009 63.159 63.100 0.114 0.000 0.763 115 P CB 0.731 32.518 31.700 0.146 0.000 0.810 116 V N 2.282 122.257 119.914 0.101 0.000 2.686 116 V HA 0.724 4.844 4.120 0.000 0.000 0.306 116 V C -0.228 175.925 176.094 0.097 0.000 1.065 116 V CA -0.883 61.481 62.300 0.107 0.000 0.894 116 V CB 1.939 33.830 31.823 0.112 0.000 1.004 116 V HN 0.620 nan 8.190 nan 0.000 0.424 117 A N 2.263 125.145 122.820 0.104 0.000 2.330 117 A HA 0.753 5.073 4.320 0.000 0.000 0.313 117 A C 0.496 178.184 177.584 0.173 0.000 1.124 117 A CA 0.102 52.194 52.037 0.091 0.000 0.774 117 A CB 1.567 20.589 19.000 0.037 0.000 1.198 117 A HN 1.057 nan 8.150 nan 0.000 0.465 118 T N -1.457 113.164 114.554 0.112 0.000 3.040 118 T HA 0.271 4.621 4.350 0.000 0.000 0.266 118 T C 0.154 174.727 174.700 -0.212 0.000 1.005 118 T CA 0.218 62.379 62.100 0.101 0.000 0.906 118 T CB -0.631 68.330 68.868 0.154 0.000 1.082 118 T HN 0.829 nan 8.240 nan 0.000 0.531 119 N N -0.842 117.662 118.700 -0.327 0.000 2.732 119 N HA 0.407 5.147 4.740 0.000 0.000 0.259 119 N C 0.483 175.609 175.510 -0.640 0.000 1.402 119 N CA -0.927 51.694 53.050 -0.715 0.000 0.829 119 N CB 1.112 39.328 38.487 -0.452 0.000 1.495 119 N HN -0.185 nan 8.380 nan 0.000 0.511 120 V N 0.058 119.553 119.914 -0.698 0.000 2.343 120 V HA -0.192 3.928 4.120 0.000 0.000 0.247 120 V C 2.447 178.510 176.094 -0.053 0.000 1.051 120 V CA 2.614 64.743 62.300 -0.284 0.000 1.036 120 V CB -1.401 30.352 31.823 -0.116 0.000 0.654 120 V HN 0.870 nan 8.190 nan 0.000 0.451 121 A N 0.003 122.788 122.820 -0.058 0.000 1.883 121 A HA -0.261 4.059 4.320 0.000 0.000 0.217 121 A C 2.399 180.049 177.584 0.109 0.000 1.186 121 A CA 2.719 54.792 52.037 0.059 0.000 0.624 121 A CB -1.034 17.950 19.000 -0.028 0.000 0.822 121 A HN 0.522 nan 8.150 nan 0.000 0.444 122 T N 0.066 114.608 114.554 -0.019 0.000 2.857 122 T HA 0.099 4.449 4.350 0.000 0.000 0.266 122 T C 2.187 176.935 174.700 0.079 0.000 1.048 122 T CA 1.274 63.377 62.100 0.005 0.000 1.139 122 T CB -0.372 68.471 68.868 -0.042 0.000 0.874 122 T HN 0.595 nan 8.240 nan 0.000 0.455 123 A N 2.003 124.828 122.820 0.009 0.000 1.902 123 A HA -0.145 4.175 4.320 0.000 0.000 0.217 123 A C 2.142 179.827 177.584 0.167 0.000 1.181 123 A CA 1.614 53.607 52.037 -0.074 0.000 0.623 123 A CB -0.606 18.055 19.000 -0.566 0.000 0.818 123 A HN 0.298 nan 8.150 nan 0.000 0.443 124 D N -1.026 119.544 120.400 0.283 0.000 2.117 124 D HA -0.094 4.546 4.640 0.000 0.000 0.198 124 D C 1.595 177.982 176.300 0.145 0.000 0.982 124 D CA 1.004 55.174 54.000 0.283 0.000 0.828 124 D CB -0.391 40.597 40.800 0.314 0.000 0.967 124 D HN 0.412 nan 8.370 nan 0.000 0.464 125 F N 0.812 120.786 119.950 0.039 0.000 2.134 125 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 125 F C 2.397 178.200 175.800 0.004 0.000 1.097 125 F CA 0.703 58.715 58.000 0.020 0.000 1.264 125 F CB -0.311 38.701 39.000 0.019 0.000 1.001 125 F HN -0.048 nan 8.300 nan 0.000 0.479 126 I N -0.625 120.050 120.570 0.175 0.000 2.163 126 I HA -0.285 3.885 4.170 0.000 0.000 0.240 126 I C 2.446 178.507 176.117 -0.093 0.000 1.081 126 I CA 1.279 62.631 61.300 0.086 0.000 1.353 126 I CB -0.366 37.687 38.000 0.089 0.000 1.054 126 I HN 0.043 nan 8.210 nan 0.000 0.407 127 I N 0.308 120.713 120.570 -0.275 0.000 2.567 127 I HA -0.302 3.868 4.170 0.000 0.000 0.257 127 I C 2.103 177.993 176.117 -0.377 0.000 1.184 127 I CA 1.478 62.346 61.300 -0.720 0.000 1.451 127 I CB 0.009 37.612 38.000 -0.661 0.000 1.089 127 I HN 0.317 nan 8.210 nan 0.000 0.441 128 Q N -0.567 119.131 119.800 -0.171 0.000 2.425 128 Q HA 0.071 4.411 4.340 0.000 0.000 0.204 128 Q C 0.896 176.869 176.000 -0.044 0.000 0.933 128 Q CA -0.123 55.622 55.803 -0.097 0.000 0.939 128 Q CB 0.384 29.048 28.738 -0.123 0.000 1.044 128 Q HN 0.299 nan 8.270 nan 0.000 0.513 129 S N 1.098 116.797 115.700 -0.002 0.000 2.576 129 S HA 0.068 4.538 4.470 0.000 0.000 0.276 129 S C -1.429 173.217 174.600 0.077 0.000 1.339 129 S CA -1.532 56.695 58.200 0.045 0.000 1.039 129 S CB 0.681 63.944 63.200 0.105 0.000 0.902 129 S HN 0.054 nan 8.310 nan 0.000 0.516 130 P HA -0.174 nan 4.420 nan 0.000 0.215 130 P C 0.722 178.043 177.300 0.035 0.000 1.163 130 P CA 1.509 64.582 63.100 -0.045 0.000 0.894 130 P CB -0.274 31.302 31.700 -0.208 0.000 0.791 131 H N -2.302 116.842 119.070 0.122 0.000 2.568 131 H HA 0.014 4.570 4.556 0.000 0.000 0.275 131 H C 1.588 177.002 175.328 0.143 0.000 1.028 131 H CA 0.083 56.199 56.048 0.113 0.000 1.173 131 H CB -1.051 28.765 29.762 0.091 0.000 1.335 131 H HN 0.190 nan 8.280 nan 0.000 0.614 132 F N 1.164 121.200 119.950 0.143 0.000 2.293 132 F HA -0.043 4.484 4.527 0.000 0.000 0.297 132 F C 1.356 177.237 175.800 0.135 0.000 1.089 132 F CA 0.780 58.835 58.000 0.092 0.000 1.377 132 F CB 0.339 39.364 39.000 0.041 0.000 1.051 132 F HN -0.025 nan 8.300 nan 0.000 0.511 133 N N 0.239 119.069 118.700 0.217 0.000 2.236 133 N HA 0.058 4.798 4.740 0.000 0.000 0.196 133 N C -0.836 174.739 175.510 0.108 0.000 1.114 133 N CA 0.265 53.418 53.050 0.170 0.000 0.859 133 N CB 0.015 38.632 38.487 0.217 0.000 0.982 133 N HN 0.267 nan 8.380 nan 0.000 0.493 134 D N -0.377 120.102 120.400 0.132 0.000 2.467 134 D HA 0.493 5.133 4.640 0.000 0.000 0.245 134 D C -0.215 176.125 176.300 0.066 0.000 1.038 134 D CA -0.621 53.455 54.000 0.126 0.000 1.038 134 D CB 1.282 42.233 40.800 0.252 0.000 1.278 134 D HN -0.043 nan 8.370 nan 0.000 0.564 135 A N -0.006 122.829 122.820 0.026 0.000 2.316 135 A HA 0.604 4.924 4.320 0.000 0.000 0.284 135 A C -0.500 177.024 177.584 -0.100 0.000 1.115 135 A CA -0.431 51.592 52.037 -0.024 0.000 0.812 135 A CB 0.804 19.794 19.000 -0.016 0.000 1.064 135 A HN 0.329 nan 8.150 nan 0.000 0.489 136 V N 2.127 121.960 119.914 -0.136 0.000 2.891 136 V HA 0.436 4.556 4.120 0.000 0.000 0.304 136 V C -1.887 174.131 176.094 -0.127 0.000 1.171 136 V CA -0.867 61.281 62.300 -0.253 0.000 0.943 136 V CB 2.274 33.811 31.823 -0.477 0.000 1.037 136 V HN 0.936 nan 8.190 nan 0.000 0.427 137 D N 5.606 125.942 120.400 -0.106 0.000 2.264 137 D HA 0.596 5.236 4.640 0.000 0.000 0.250 137 D C 0.029 176.315 176.300 -0.024 0.000 1.113 137 D CA 0.425 54.399 54.000 -0.043 0.000 0.871 137 D CB 1.450 42.234 40.800 -0.027 0.000 1.167 137 D HN 0.789 nan 8.370 nan 0.000 0.447 138 I N -1.785 118.788 120.570 0.005 0.000 2.892 138 I HA 0.506 4.676 4.170 0.000 0.000 0.306 138 I C -0.899 175.241 176.117 0.038 0.000 1.078 138 I CA -1.171 60.144 61.300 0.026 0.000 1.032 138 I CB 1.638 39.663 38.000 0.042 0.000 1.229 138 I HN 0.002 nan 8.210 nan 0.000 0.435 139 L N 4.685 125.932 121.223 0.039 0.000 2.334 139 L HA 0.628 4.968 4.340 0.000 0.000 0.277 139 L C -0.249 176.654 176.870 0.054 0.000 1.075 139 L CA -0.686 54.178 54.840 0.040 0.000 0.804 139 L CB 1.494 43.568 42.059 0.024 0.000 1.174 139 L HN 0.641 nan 8.230 nan 0.000 0.438 140 I N 0.147 120.758 120.570 0.068 0.000 2.994 140 I HA 0.604 4.774 4.170 0.000 0.000 0.306 140 I C -2.719 173.411 176.117 0.022 0.000 1.195 140 I CA -2.625 58.728 61.300 0.089 0.000 1.001 140 I CB 2.222 40.378 38.000 0.260 0.000 1.244 140 I HN 0.251 nan 8.210 nan 0.000 0.437 141 P HA -0.004 nan 4.420 nan 0.000 0.269 141 P C -0.986 176.326 177.300 0.020 0.000 1.209 141 P CA 0.227 63.237 63.100 -0.149 0.000 0.776 141 P CB 0.539 31.991 31.700 -0.413 0.000 0.876 142 D N 1.882 122.311 120.400 0.048 0.000 2.453 142 D HA -0.004 4.636 4.640 0.000 0.000 0.223 142 D C 0.865 177.266 176.300 0.169 0.000 1.183 142 D CA -0.446 53.625 54.000 0.119 0.000 0.933 142 D CB -0.433 40.414 40.800 0.079 0.000 1.038 142 D HN 0.266 nan 8.370 nan 0.000 0.513 143 Y N 3.607 123.991 120.300 0.139 0.000 2.165 143 Y HA -0.287 4.264 4.550 0.000 0.000 0.286 143 Y C 2.428 178.464 175.900 0.226 0.000 1.155 143 Y CA 2.943 61.165 58.100 0.203 0.000 1.164 143 Y CB -0.372 38.246 38.460 0.264 0.000 0.978 143 Y HN 0.491 nan 8.280 nan 0.000 0.513 144 Q N 0.322 120.224 119.800 0.171 0.000 2.045 144 Q HA -0.274 4.066 4.340 0.000 0.000 0.206 144 Q C 2.402 178.388 176.000 -0.024 0.000 0.991 144 Q CA 3.248 59.088 55.803 0.061 0.000 0.851 144 Q CB -1.614 27.183 28.738 0.098 0.000 0.911 144 Q HN 0.645 nan 8.270 nan 0.000 0.418 145 R N -0.531 119.979 120.500 0.018 0.000 2.096 145 R HA -0.100 4.240 4.340 0.000 0.000 0.235 145 R C 2.170 178.451 176.300 -0.032 0.000 1.127 145 R CA 1.957 58.055 56.100 -0.002 0.000 0.968 145 R CB -1.619 28.695 30.300 0.024 0.000 0.861 145 R HN 0.932 nan 8.270 nan 0.000 0.440 146 Y N 0.519 120.724 120.300 -0.159 0.000 2.114 146 Y HA -0.127 4.423 4.550 0.000 0.000 0.284 146 Y C 2.147 177.893 175.900 -0.257 0.000 1.143 146 Y CA 1.901 59.885 58.100 -0.195 0.000 1.135 146 Y CB -0.454 37.883 38.460 -0.205 0.000 0.980 146 Y HN 0.183 nan 8.280 nan 0.000 0.499 147 L N 1.070 121.993 121.223 -0.499 0.000 2.046 147 L HA -0.069 4.271 4.340 0.000 0.000 0.208 147 L C 2.510 179.182 176.870 -0.331 0.000 1.077 147 L CA 2.100 56.619 54.840 -0.535 0.000 0.747 147 L CB -1.376 40.399 42.059 -0.473 0.000 0.896 147 L HN 0.345 nan 8.230 nan 0.000 0.432 148 A N -0.923 121.765 122.820 -0.220 0.000 1.940 148 A HA -0.254 4.066 4.320 0.000 0.000 0.219 148 A C 1.983 179.477 177.584 -0.150 0.000 1.176 148 A CA 2.071 54.025 52.037 -0.139 0.000 0.631 148 A CB -0.819 18.130 19.000 -0.086 0.000 0.814 148 A HN 0.527 nan 8.150 nan 0.000 0.446 149 D N -0.919 119.366 120.400 -0.191 0.000 2.183 149 D HA -0.048 4.592 4.640 0.000 0.000 0.203 149 D C 2.175 178.356 176.300 -0.199 0.000 0.969 149 D CA 0.599 54.497 54.000 -0.170 0.000 0.842 149 D CB -0.177 40.526 40.800 -0.161 0.000 0.957 149 D HN 0.319 nan 8.370 nan 0.000 0.484 150 R N -0.000 120.322 120.500 -0.297 0.000 2.148 150 R HA 0.066 4.406 4.340 0.000 0.000 0.223 150 R C 1.828 178.032 176.300 -0.160 0.000 1.088 150 R CA 0.450 56.392 56.100 -0.263 0.000 0.985 150 R CB -0.143 29.935 30.300 -0.370 0.000 0.880 150 R HN 0.302 nan 8.270 nan 0.000 0.451 151 L N 0.547 121.686 121.223 -0.141 0.000 2.607 151 L HA 0.119 4.459 4.340 0.000 0.000 0.228 151 L C 1.387 178.214 176.870 -0.070 0.000 1.123 151 L CA 0.027 54.814 54.840 -0.090 0.000 0.890 151 L CB -0.378 41.635 42.059 -0.077 0.000 1.103 151 L HN 0.021 nan 8.230 nan 0.000 0.468 152 K N 0.000 120.354 120.400 -0.077 0.000 2.780 152 K HA 0.000 4.320 4.320 0.000 0.000 0.191 152 K CA 0.000 56.252 56.287 -0.058 0.000 0.838 152 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 152 K HN 0.000 nan 8.250 nan 0.000 0.543