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 1z54_1_C DATA FIRST_RESID 2 DATA SEQUENCE ESVTRIKVRY AETDQMGVVH HSVYAVYLEA ARVDFLERAG LPYHRVEARG DATA SEQUENCE VFFPVVELGL TFRAPARFGE VVEVRTRLAE LSSRALLFRY RVEREGVLLA DATA SEQUENCE EGFTRHLCQV GERAARIPED IYRALSVLH 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 0.000 176.677 176.600 0.128 0.000 1.382 2 E CA 0.000 56.486 56.400 0.143 0.000 0.976 2 E CB 0.000 29.875 29.700 0.292 0.000 0.812 3 S N 1.179 117.020 115.700 0.235 0.000 2.525 3 S HA 0.621 5.092 4.470 0.003 0.000 0.290 3 S C -0.651 174.043 174.600 0.156 0.000 1.152 3 S CA -0.368 57.946 58.200 0.191 0.000 1.072 3 S CB 1.213 64.623 63.200 0.349 0.000 1.027 3 S HN 0.020 nan 8.310 nan 0.000 0.500 4 V N 4.459 124.435 119.914 0.102 0.000 2.482 4 V HA 0.446 4.568 4.120 0.003 0.000 0.295 4 V C -0.520 175.612 176.094 0.065 0.000 1.026 4 V CA -0.607 61.742 62.300 0.083 0.000 0.856 4 V CB 1.807 33.663 31.823 0.056 0.000 1.001 4 V HN 0.967 nan 8.190 nan 0.000 0.424 5 T N 5.204 119.798 114.554 0.066 0.000 2.786 5 T HA 0.460 4.811 4.350 0.003 0.000 0.283 5 T C -0.157 174.540 174.700 -0.004 0.000 0.992 5 T CA -0.485 61.637 62.100 0.036 0.000 0.954 5 T CB 1.203 70.100 68.868 0.048 0.000 0.934 5 T HN 0.573 nan 8.240 nan 0.000 0.440 6 R N 3.463 123.951 120.500 -0.020 0.000 2.254 6 R HA 0.593 4.934 4.340 0.003 0.000 0.318 6 R C -0.930 175.318 176.300 -0.087 0.000 1.031 6 R CA -0.388 55.684 56.100 -0.047 0.000 0.905 6 R CB 0.317 30.598 30.300 -0.030 0.000 1.050 6 R HN 0.611 nan 8.270 nan 0.000 0.456 7 I N 3.962 124.440 120.570 -0.153 0.000 2.499 7 I HA 0.249 4.420 4.170 0.003 0.000 0.288 7 I C -0.439 175.552 176.117 -0.210 0.000 1.048 7 I CA -0.835 60.330 61.300 -0.225 0.000 1.062 7 I CB 2.136 39.866 38.000 -0.451 0.000 1.238 7 I HN 0.451 nan 8.210 nan 0.000 0.426 8 K N 5.919 126.241 120.400 -0.130 0.000 2.285 8 K HA 0.391 4.713 4.320 0.003 0.000 0.286 8 K C -0.635 175.943 176.600 -0.036 0.000 1.072 8 K CA -0.498 55.743 56.287 -0.078 0.000 0.913 8 K CB 1.084 33.563 32.500 -0.036 0.000 1.067 8 K HN 0.404 nan 8.250 nan 0.000 0.479 9 V N 5.455 125.363 119.914 -0.010 0.000 2.644 9 V HA -0.058 4.064 4.120 0.003 0.000 0.305 9 V C 0.639 176.895 176.094 0.270 0.000 1.053 9 V CA 0.530 62.905 62.300 0.125 0.000 1.186 9 V CB 0.151 32.064 31.823 0.150 0.000 0.895 9 V HN 0.774 nan 8.190 nan 0.000 0.490 10 R N 3.183 123.840 120.500 0.262 0.000 2.428 10 R HA 0.256 4.597 4.340 0.003 0.000 0.294 10 R C 0.610 177.025 176.300 0.193 0.000 1.000 10 R CA -0.630 55.633 56.100 0.272 0.000 0.960 10 R CB 0.920 31.316 30.300 0.161 0.000 1.076 10 R HN 0.738 nan 8.270 nan 0.000 0.475 11 Y N 2.413 122.627 120.300 -0.143 0.000 2.114 11 Y HA -0.328 4.224 4.550 0.003 0.000 0.282 11 Y C 2.158 177.917 175.900 -0.235 0.000 1.165 11 Y CA 2.389 60.155 58.100 -0.557 0.000 1.148 11 Y CB -0.060 37.913 38.460 -0.812 0.000 0.972 11 Y HN 0.812 nan 8.280 nan 0.000 0.504 12 A N -0.141 122.712 122.820 0.055 0.000 2.076 12 A HA -0.220 4.102 4.320 0.003 0.000 0.220 12 A C 1.895 179.449 177.584 -0.050 0.000 1.160 12 A CA 1.930 53.977 52.037 0.017 0.000 0.653 12 A CB -0.630 18.386 19.000 0.027 0.000 0.801 12 A HN 0.683 nan 8.150 nan 0.000 0.455 13 E N -0.127 120.050 120.200 -0.039 0.000 2.478 13 E HA 0.007 4.358 4.350 0.003 0.000 0.194 13 E C 0.576 177.135 176.600 -0.069 0.000 1.045 13 E CA 0.489 56.861 56.400 -0.046 0.000 0.868 13 E CB 0.027 29.735 29.700 0.013 0.000 0.885 13 E HN 0.744 nan 8.360 nan 0.000 0.505 14 T N 0.306 114.776 114.554 -0.141 0.000 2.904 14 T HA 0.210 4.562 4.350 0.003 0.000 0.290 14 T C -0.094 174.530 174.700 -0.126 0.000 1.018 14 T CA -0.980 61.032 62.100 -0.148 0.000 1.075 14 T CB 1.438 70.132 68.868 -0.291 0.000 0.986 14 T HN -0.059 nan 8.240 nan 0.000 0.523 15 D N 0.635 121.005 120.400 -0.051 0.000 2.506 15 D HA 0.225 4.867 4.640 0.003 0.000 0.254 15 D C 1.213 177.495 176.300 -0.031 0.000 1.089 15 D CA -0.911 53.082 54.000 -0.012 0.000 1.050 15 D CB 0.674 41.549 40.800 0.126 0.000 1.221 15 D HN 0.551 nan 8.370 nan 0.000 0.589 16 Q N -0.791 119.003 119.800 -0.011 0.000 2.152 16 Q HA -0.139 4.203 4.340 0.003 0.000 0.206 16 Q C 1.810 177.805 176.000 -0.009 0.000 0.985 16 Q CA 1.477 57.273 55.803 -0.013 0.000 0.863 16 Q CB -0.226 28.511 28.738 -0.001 0.000 0.904 16 Q HN 0.534 nan 8.270 nan 0.000 0.422 17 M N -1.155 118.444 119.600 -0.000 0.000 2.686 17 M HA -0.016 4.465 4.480 0.003 0.000 0.246 17 M C 0.895 177.193 176.300 -0.004 0.000 1.096 17 M CA 0.876 56.175 55.300 -0.002 0.000 1.076 17 M CB 0.231 32.828 32.600 -0.005 0.000 1.504 17 M HN 0.466 nan 8.290 nan 0.000 0.524 18 G N 1.102 109.893 108.800 -0.015 0.000 2.136 18 G HA2 -0.206 3.756 3.960 0.003 0.000 0.242 18 G HA3 -0.206 3.756 3.960 0.003 0.000 0.242 18 G C 0.022 174.923 174.900 0.002 0.000 0.989 18 G CA 0.256 45.346 45.100 -0.017 0.000 0.682 18 G HN 0.546 nan 8.290 nan 0.000 0.522 19 V N -3.357 116.562 119.914 0.008 0.000 3.126 19 V HA 0.879 5.000 4.120 0.003 0.000 0.314 19 V C 0.795 176.914 176.094 0.041 0.000 1.138 19 V CA -1.154 61.169 62.300 0.038 0.000 1.034 19 V CB 1.982 33.832 31.823 0.044 0.000 1.075 19 V HN 0.624 nan 8.190 nan 0.000 0.442 20 V N 2.884 122.847 119.914 0.082 0.000 2.540 20 V HA 0.091 4.213 4.120 0.003 0.000 0.297 20 V C 0.846 176.990 176.094 0.084 0.000 1.024 20 V CA 0.130 62.466 62.300 0.059 0.000 1.105 20 V CB -0.333 31.497 31.823 0.012 0.000 0.938 20 V HN 1.046 nan 8.190 nan 0.000 0.482 21 H N 5.063 124.089 119.070 -0.073 0.000 3.001 21 H HA -0.029 4.528 4.556 0.002 0.000 0.334 21 H C 1.482 176.746 175.328 -0.107 0.000 1.034 21 H CA 0.614 56.587 56.048 -0.127 0.000 1.420 21 H CB 0.689 30.327 29.762 -0.207 0.000 1.405 21 H HN 0.960 nan 8.280 nan 0.000 0.593 22 H N 1.577 120.317 119.070 -0.550 0.000 2.492 22 H HA -0.168 4.389 4.556 0.002 0.000 0.296 22 H C 1.890 177.210 175.328 -0.014 0.000 1.095 22 H CA 1.416 57.182 56.048 -0.470 0.000 1.281 22 H CB -0.000 29.179 29.762 -0.972 0.000 1.374 22 H HN 0.445 nan 8.280 nan 0.000 0.545 23 S N 0.273 115.756 115.700 -0.361 0.000 2.453 23 S HA -0.062 4.409 4.470 0.003 0.000 0.231 23 S C 2.008 176.592 174.600 -0.027 0.000 1.005 23 S CA 0.602 58.764 58.200 -0.062 0.000 0.949 23 S CB -0.553 62.636 63.200 -0.019 0.000 0.774 23 S HN 0.291 nan 8.310 nan 0.000 0.510 24 V N 0.694 120.556 119.914 -0.087 0.000 2.515 24 V HA -0.109 4.013 4.120 0.003 0.000 0.250 24 V C 2.109 177.874 176.094 -0.549 0.000 1.058 24 V CA 1.519 63.618 62.300 -0.336 0.000 1.064 24 V CB -1.215 30.309 31.823 -0.498 0.000 0.675 24 V HN 0.488 nan 8.190 nan 0.000 0.461 25 Y N 0.896 120.969 120.300 -0.378 0.000 2.193 25 Y HA -0.291 4.261 4.550 0.002 0.000 0.285 25 Y C 2.538 178.330 175.900 -0.181 0.000 1.166 25 Y CA 1.602 59.542 58.100 -0.266 0.000 1.181 25 Y CB -0.663 37.851 38.460 0.089 0.000 0.976 25 Y HN 0.228 nan 8.280 nan 0.000 0.520 26 A N -0.626 122.194 122.820 -0.001 0.000 1.933 26 A HA -0.141 4.181 4.320 0.003 0.000 0.218 26 A C 2.361 179.897 177.584 -0.080 0.000 1.175 26 A CA 1.809 53.809 52.037 -0.060 0.000 0.628 26 A CB -1.083 17.893 19.000 -0.038 0.000 0.814 26 A HN 0.267 nan 8.150 nan 0.000 0.444 27 V N -1.291 118.567 119.914 -0.094 0.000 2.427 27 V HA -0.270 3.852 4.120 0.003 0.000 0.248 27 V C 2.276 178.411 176.094 0.069 0.000 1.051 27 V CA 1.635 63.913 62.300 -0.036 0.000 1.048 27 V CB -1.024 30.764 31.823 -0.057 0.000 0.666 27 V HN 0.719 nan 8.190 nan 0.000 0.456 28 Y N -0.335 119.909 120.300 -0.092 0.000 2.163 28 Y HA -0.173 4.379 4.550 0.003 0.000 0.288 28 Y C 2.457 178.281 175.900 -0.127 0.000 1.136 28 Y CA 0.804 58.844 58.100 -0.100 0.000 1.147 28 Y CB -0.150 38.235 38.460 -0.125 0.000 0.987 28 Y HN 0.188 nan 8.280 nan 0.000 0.509 29 L N 0.200 121.383 121.223 -0.066 0.000 2.127 29 L HA -0.251 4.091 4.340 0.003 0.000 0.211 29 L C 2.377 179.110 176.870 -0.229 0.000 1.089 29 L CA 1.537 56.123 54.840 -0.424 0.000 0.757 29 L CB -0.585 40.973 42.059 -0.835 0.000 0.899 29 L HN 0.355 nan 8.230 nan 0.000 0.434 30 E N 0.563 120.702 120.200 -0.102 0.000 2.106 30 E HA -0.201 4.150 4.350 0.003 0.000 0.192 30 E C 2.239 178.833 176.600 -0.010 0.000 0.984 30 E CA 1.105 57.478 56.400 -0.045 0.000 0.806 30 E CB 0.077 29.771 29.700 -0.009 0.000 0.750 30 E HN 0.447 nan 8.360 nan 0.000 0.458 31 A N 1.105 123.941 122.820 0.026 0.000 1.897 31 A HA 0.010 4.332 4.320 0.003 0.000 0.215 31 A C 2.373 179.988 177.584 0.052 0.000 1.181 31 A CA 1.464 53.527 52.037 0.043 0.000 0.620 31 A CB -0.636 18.393 19.000 0.048 0.000 0.821 31 A HN 0.393 nan 8.150 nan 0.000 0.443 32 A N -0.095 122.766 122.820 0.068 0.000 1.902 32 A HA -0.162 4.159 4.320 0.003 0.000 0.217 32 A C 2.241 179.913 177.584 0.148 0.000 1.181 32 A CA 1.777 53.892 52.037 0.130 0.000 0.623 32 A CB -0.475 18.643 19.000 0.197 0.000 0.818 32 A HN 0.568 nan 8.150 nan 0.000 0.443 33 R N -0.460 120.086 120.500 0.077 0.000 2.075 33 R HA -0.073 4.268 4.340 0.003 0.000 0.232 33 R C 1.847 178.101 176.300 -0.078 0.000 1.126 33 R CA 1.693 57.707 56.100 -0.143 0.000 0.963 33 R CB -0.420 29.669 30.300 -0.350 0.000 0.858 33 R HN 0.254 nan 8.270 nan 0.000 0.435 34 V N 1.426 121.321 119.914 -0.031 0.000 2.490 34 V HA -0.225 3.896 4.120 0.003 0.000 0.250 34 V C 1.812 177.975 176.094 0.114 0.000 1.061 34 V CA 2.200 64.524 62.300 0.040 0.000 1.064 34 V CB -0.541 31.325 31.823 0.073 0.000 0.670 34 V HN 0.458 nan 8.190 nan 0.000 0.461 35 D N -0.533 119.934 120.400 0.112 0.000 2.097 35 D HA -0.211 4.431 4.640 0.003 0.000 0.197 35 D C 1.930 178.317 176.300 0.145 0.000 0.984 35 D CA 1.189 55.258 54.000 0.116 0.000 0.826 35 D CB -0.196 40.665 40.800 0.102 0.000 0.973 35 D HN 0.356 nan 8.370 nan 0.000 0.460 36 F N 0.794 120.765 119.950 0.035 0.000 2.126 36 F HA -0.119 4.410 4.527 0.003 0.000 0.299 36 F C 1.872 177.719 175.800 0.078 0.000 1.096 36 F CA 1.298 59.333 58.000 0.058 0.000 1.255 36 F CB -0.239 38.803 39.000 0.070 0.000 0.997 36 F HN 0.011 nan 8.300 nan 0.000 0.479 37 L N -0.124 121.310 121.223 0.352 0.000 2.093 37 L HA -0.171 4.171 4.340 0.003 0.000 0.208 37 L C 2.435 179.384 176.870 0.131 0.000 1.085 37 L CA 1.578 56.587 54.840 0.281 0.000 0.755 37 L CB -0.749 41.488 42.059 0.296 0.000 0.904 37 L HN 0.153 nan 8.230 nan 0.000 0.435 38 E N 0.965 121.232 120.200 0.113 0.000 2.077 38 E HA -0.215 4.137 4.350 0.003 0.000 0.193 38 E C 2.203 178.809 176.600 0.010 0.000 0.989 38 E CA 1.471 57.917 56.400 0.077 0.000 0.800 38 E CB -0.007 29.747 29.700 0.090 0.000 0.746 38 E HN 0.262 nan 8.360 nan 0.000 0.452 39 R N -0.363 120.110 120.500 -0.046 0.000 2.237 39 R HA 0.080 4.421 4.340 0.003 0.000 0.219 39 R C 1.688 177.896 176.300 -0.153 0.000 1.080 39 R CA 0.851 56.886 56.100 -0.110 0.000 0.995 39 R CB -0.062 30.139 30.300 -0.165 0.000 0.875 39 R HN 0.158 nan 8.270 nan 0.000 0.462 40 A N 0.298 123.022 122.820 -0.160 0.000 2.307 40 A HA 0.303 4.625 4.320 0.003 0.000 0.218 40 A C 1.213 178.774 177.584 -0.038 0.000 1.228 40 A CA 0.480 52.440 52.037 -0.129 0.000 0.857 40 A CB 0.144 19.070 19.000 -0.124 0.000 0.897 40 A HN 0.376 nan 8.150 nan 0.000 0.495 41 G N -1.473 107.315 108.800 -0.020 0.000 2.137 41 G HA2 -0.144 3.817 3.960 0.003 0.000 0.237 41 G HA3 -0.144 3.817 3.960 0.003 0.000 0.237 41 G C -0.146 174.764 174.900 0.018 0.000 1.002 41 G CA 0.272 45.371 45.100 -0.002 0.000 0.702 41 G HN 0.473 nan 8.290 nan 0.000 0.515 42 L N 1.542 122.794 121.223 0.047 0.000 2.839 42 L HA 0.358 4.700 4.340 0.003 0.000 0.259 42 L C -1.861 175.065 176.870 0.093 0.000 1.369 42 L CA -2.534 52.352 54.840 0.077 0.000 0.845 42 L CB 0.820 42.973 42.059 0.157 0.000 1.181 42 L HN -0.004 nan 8.230 nan 0.000 0.529 43 P HA -0.136 nan 4.420 nan 0.000 0.256 43 P C 0.772 178.084 177.300 0.021 0.000 1.173 43 P CA 0.227 63.354 63.100 0.045 0.000 0.768 43 P CB 0.552 32.203 31.700 -0.081 0.000 0.758 44 Y N 5.555 125.894 120.300 0.065 0.000 2.151 44 Y HA -0.299 4.252 4.550 0.002 0.000 0.284 44 Y C 2.580 178.481 175.900 0.001 0.000 1.166 44 Y CA 2.335 60.458 58.100 0.039 0.000 1.163 44 Y CB -1.123 37.401 38.460 0.106 0.000 0.974 44 Y HN 0.572 nan 8.280 nan 0.000 0.511 45 H N -2.041 116.987 119.070 -0.070 0.000 2.387 45 H HA -0.061 4.497 4.556 0.002 0.000 0.299 45 H C 2.027 177.238 175.328 -0.194 0.000 1.090 45 H CA 1.305 57.261 56.048 -0.153 0.000 1.332 45 H CB -0.297 29.442 29.762 -0.038 0.000 1.386 45 H HN 0.033 nan 8.280 nan 0.000 0.516 46 R N 0.968 121.103 120.500 -0.608 0.000 2.092 46 R HA -0.036 4.305 4.340 0.003 0.000 0.231 46 R C 2.454 178.553 176.300 -0.336 0.000 1.119 46 R CA 1.035 56.878 56.100 -0.428 0.000 0.970 46 R CB -0.702 29.351 30.300 -0.411 0.000 0.864 46 R HN 0.337 nan 8.270 nan 0.000 0.440 47 V N 1.851 121.545 119.914 -0.366 0.000 2.255 47 V HA -0.228 3.894 4.120 0.003 0.000 0.247 47 V C 2.304 178.035 176.094 -0.604 0.000 1.051 47 V CA 1.824 63.876 62.300 -0.412 0.000 1.018 47 V CB -0.438 31.153 31.823 -0.387 0.000 0.641 47 V HN 0.351 nan 8.190 nan 0.000 0.445 48 E N 0.137 119.867 120.200 -0.783 0.000 2.110 48 E HA -0.199 4.153 4.350 0.003 0.000 0.193 48 E C 2.292 178.569 176.600 -0.538 0.000 0.988 48 E CA 1.259 57.110 56.400 -0.915 0.000 0.804 48 E CB -0.304 29.004 29.700 -0.653 0.000 0.745 48 E HN 0.602 nan 8.360 nan 0.000 0.458 49 A N 1.370 123.991 122.820 -0.331 0.000 2.019 49 A HA -0.161 4.161 4.320 0.003 0.000 0.219 49 A C 1.953 179.428 177.584 -0.181 0.000 1.164 49 A CA 1.043 52.969 52.037 -0.185 0.000 0.644 49 A CB -0.306 18.612 19.000 -0.136 0.000 0.805 49 A HN 0.075 nan 8.150 nan 0.000 0.449 50 R N -1.303 119.049 120.500 -0.246 0.000 2.313 50 R HA 0.214 4.555 4.340 0.003 0.000 0.199 50 R C 1.012 177.191 176.300 -0.202 0.000 0.958 50 R CA 0.485 56.471 56.100 -0.190 0.000 1.047 50 R CB -0.094 30.097 30.300 -0.181 0.000 0.955 50 R HN 0.659 nan 8.270 nan 0.000 0.481 51 G N 0.704 109.324 108.800 -0.299 0.000 2.171 51 G HA2 -0.219 3.743 3.960 0.003 0.000 0.238 51 G HA3 -0.219 3.743 3.960 0.003 0.000 0.238 51 G C -0.252 174.415 174.900 -0.387 0.000 1.039 51 G CA -0.103 44.860 45.100 -0.229 0.000 0.759 51 G HN 0.136 nan 8.290 nan 0.000 0.501 52 V N -0.105 119.323 119.914 -0.810 0.000 2.588 52 V HA 0.866 4.987 4.120 0.003 0.000 0.304 52 V C -0.281 175.131 176.094 -1.136 0.000 1.042 52 V CA -0.824 61.076 62.300 -0.667 0.000 0.877 52 V CB 1.589 33.147 31.823 -0.441 0.000 0.996 52 V HN 0.285 nan 8.190 nan 0.000 0.425 53 F N 2.971 122.799 119.950 -0.203 0.000 2.588 53 F HA 0.618 5.148 4.527 0.004 0.000 0.314 53 F C -0.261 175.575 175.800 0.061 0.000 1.069 53 F CA -0.819 57.130 58.000 -0.085 0.000 0.931 53 F CB 2.058 41.086 39.000 0.048 0.000 1.260 53 F HN 0.309 nan 8.300 nan 0.000 0.465 54 F N 2.852 123.134 119.950 0.555 0.000 2.530 54 F HA 0.274 4.802 4.527 0.002 0.000 0.318 54 F C -2.198 173.863 175.800 0.436 0.000 1.356 54 F CA -2.098 56.138 58.000 0.394 0.000 1.135 54 F CB 0.504 39.631 39.000 0.211 0.000 1.315 54 F HN 0.095 nan 8.300 nan 0.000 0.549 55 P HA -0.046 nan 4.420 nan 0.000 0.267 55 P C -0.159 177.297 177.300 0.261 0.000 1.200 55 P CA 0.218 63.520 63.100 0.336 0.000 0.772 55 P CB 1.760 33.594 31.700 0.223 0.000 0.855 56 V N 3.694 123.666 119.914 0.097 0.000 2.461 56 V HA 0.034 4.156 4.120 0.003 0.000 0.275 56 V C 1.683 177.747 176.094 -0.051 0.000 1.047 56 V CA 0.071 62.288 62.300 -0.139 0.000 0.955 56 V CB 1.117 32.847 31.823 -0.155 0.000 0.988 56 V HN 0.534 nan 8.190 nan 0.000 0.471 57 V N 1.340 121.220 119.914 -0.056 0.000 3.621 57 V HA 0.457 4.579 4.120 0.003 0.000 0.263 57 V C 0.429 176.529 176.094 0.009 0.000 1.272 57 V CA 0.497 62.800 62.300 0.006 0.000 1.080 57 V CB 0.125 31.972 31.823 0.040 0.000 0.816 57 V HN 0.848 nan 8.190 nan 0.000 0.451 58 E N -0.034 120.163 120.200 -0.005 0.000 2.375 58 E HA 0.578 4.930 4.350 0.003 0.000 0.280 58 E C -2.267 174.307 176.600 -0.043 0.000 0.972 58 E CA -0.762 55.660 56.400 0.037 0.000 0.782 58 E CB 2.714 32.513 29.700 0.165 0.000 1.229 58 E HN 0.267 nan 8.360 nan 0.000 0.439 59 L N 2.154 123.278 121.223 -0.165 0.000 2.422 59 L HA 0.918 5.260 4.340 0.003 0.000 0.264 59 L C -1.228 175.231 176.870 -0.685 0.000 0.984 59 L CA -0.113 54.478 54.840 -0.415 0.000 0.819 59 L CB 2.184 44.101 42.059 -0.236 0.000 1.330 59 L HN 0.537 nan 8.230 nan 0.000 0.410 60 G N 4.404 112.461 108.800 -1.239 0.000 2.701 60 G HA2 0.690 4.651 3.960 0.003 0.000 0.300 60 G HA3 0.690 4.651 3.960 0.003 0.000 0.300 60 G C -2.152 172.410 174.900 -0.564 0.000 1.410 60 G CA -0.487 44.039 45.100 -0.956 0.000 1.014 60 G HN 0.693 nan 8.290 nan 0.000 0.509 61 L N 0.973 121.979 121.223 -0.361 0.000 2.482 61 L HA 0.624 4.965 4.340 0.003 0.000 0.263 61 L C -0.570 175.940 176.870 -0.600 0.000 0.957 61 L CA -0.687 53.860 54.840 -0.489 0.000 0.836 61 L CB 3.055 44.753 42.059 -0.602 0.000 1.324 61 L HN 0.517 nan 8.230 nan 0.000 0.406 62 T N 2.383 116.555 114.554 -0.636 0.000 2.840 62 T HA 0.559 4.911 4.350 0.003 0.000 0.287 62 T C -0.842 173.480 174.700 -0.630 0.000 0.991 62 T CA -0.310 61.497 62.100 -0.489 0.000 0.964 62 T CB 0.596 69.349 68.868 -0.191 0.000 0.954 62 T HN 0.090 nan 8.240 nan 0.000 0.438 63 F N 3.089 122.945 119.950 -0.156 0.000 2.405 63 F HA 0.475 5.003 4.527 0.002 0.000 0.355 63 F C 1.552 177.289 175.800 -0.105 0.000 1.121 63 F CA -1.023 56.862 58.000 -0.191 0.000 1.112 63 F CB 1.093 39.932 39.000 -0.267 0.000 1.126 63 F HN 0.307 nan 8.300 nan 0.000 0.481 64 R N 2.131 122.669 120.500 0.063 0.000 2.142 64 R HA 0.482 4.823 4.340 0.003 0.000 0.204 64 R C 0.122 176.459 176.300 0.062 0.000 1.059 64 R CA 0.297 56.427 56.100 0.049 0.000 1.055 64 R CB 0.020 30.338 30.300 0.031 0.000 0.976 64 R HN 0.580 nan 8.270 nan 0.000 0.483 65 A N 2.355 125.225 122.820 0.084 0.000 2.549 65 A HA 0.623 4.944 4.320 0.003 0.000 0.297 65 A C -2.685 174.973 177.584 0.124 0.000 1.061 65 A CA -1.470 50.617 52.037 0.084 0.000 0.690 65 A CB 2.119 21.164 19.000 0.075 0.000 1.287 65 A HN -0.129 nan 8.150 nan 0.000 0.402 66 P HA 0.524 nan 4.420 nan 0.000 0.276 66 P C -0.384 177.027 177.300 0.186 0.000 1.252 66 P CA -0.033 63.157 63.100 0.151 0.000 0.802 66 P CB 1.484 33.236 31.700 0.087 0.000 1.035 67 A N 2.225 125.190 122.820 0.241 0.000 2.340 67 A HA 0.729 5.051 4.320 0.003 0.000 0.331 67 A C -0.080 177.588 177.584 0.139 0.000 1.140 67 A CA -0.768 51.386 52.037 0.194 0.000 0.801 67 A CB 1.189 20.330 19.000 0.235 0.000 1.234 67 A HN 0.520 nan 8.150 nan 0.000 0.469 68 R N 0.073 120.636 120.500 0.105 0.000 2.837 68 R HA 0.391 4.732 4.340 0.003 0.000 0.271 68 R C -1.171 175.201 176.300 0.121 0.000 0.993 68 R CA -0.701 55.461 56.100 0.103 0.000 0.931 68 R CB 1.933 32.280 30.300 0.079 0.000 1.206 68 R HN 0.713 nan 8.270 nan 0.000 0.474 69 F N 0.690 120.638 119.950 -0.003 0.000 2.572 69 F HA 0.220 4.748 4.527 0.003 0.000 0.370 69 F C 1.180 177.001 175.800 0.035 0.000 1.103 69 F CA 2.091 60.099 58.000 0.013 0.000 1.286 69 F CB 0.646 39.639 39.000 -0.011 0.000 1.105 69 F HN 0.834 nan 8.300 nan 0.000 0.583 70 G N 3.613 111.971 108.800 -0.737 0.000 2.253 70 G HA2 -0.210 3.751 3.960 0.003 0.000 0.209 70 G HA3 -0.210 3.751 3.960 0.003 0.000 0.209 70 G C -0.117 174.625 174.900 -0.264 0.000 0.997 70 G CA -0.019 44.748 45.100 -0.555 0.000 0.640 70 G HN 0.633 nan 8.290 nan 0.000 0.496 71 E N -0.413 119.691 120.200 -0.161 0.000 2.232 71 E HA 0.658 5.010 4.350 0.003 0.000 0.265 71 E C -0.632 175.922 176.600 -0.076 0.000 1.001 71 E CA -0.822 55.529 56.400 -0.082 0.000 0.870 71 E CB 2.641 32.327 29.700 -0.024 0.000 1.175 71 E HN 0.132 nan 8.360 nan 0.000 0.407 72 V N 1.856 121.734 119.914 -0.060 0.000 2.487 72 V HA 0.326 4.447 4.120 0.003 0.000 0.298 72 V C -0.201 175.859 176.094 -0.056 0.000 1.028 72 V CA -0.782 61.476 62.300 -0.069 0.000 0.860 72 V CB 1.457 33.244 31.823 -0.060 0.000 0.991 72 V HN 0.530 nan 8.190 nan 0.000 0.427 73 V N 1.702 121.562 119.914 -0.090 0.000 2.994 73 V HA 0.770 4.892 4.120 0.003 0.000 0.318 73 V C -0.553 175.500 176.094 -0.069 0.000 1.085 73 V CA -0.665 61.600 62.300 -0.059 0.000 0.998 73 V CB 2.164 33.955 31.823 -0.053 0.000 1.063 73 V HN 0.882 nan 8.190 nan 0.000 0.447 74 E N 1.337 121.528 120.200 -0.014 0.000 2.224 74 E HA 0.599 4.951 4.350 0.003 0.000 0.265 74 E C -1.584 175.042 176.600 0.043 0.000 0.878 74 E CA -0.772 55.629 56.400 0.002 0.000 0.759 74 E CB 2.573 32.284 29.700 0.018 0.000 1.164 74 E HN 0.599 nan 8.360 nan 0.000 0.414 75 V N 3.419 123.365 119.914 0.054 0.000 2.370 75 V HA 0.343 4.465 4.120 0.003 0.000 0.283 75 V C -0.018 176.166 176.094 0.150 0.000 1.023 75 V CA -0.743 61.630 62.300 0.122 0.000 0.857 75 V CB 0.939 32.840 31.823 0.130 0.000 0.985 75 V HN 0.539 nan 8.190 nan 0.000 0.443 76 R N 2.574 123.173 120.500 0.165 0.000 2.229 76 R HA 0.625 4.967 4.340 0.003 0.000 0.328 76 R C -0.034 176.370 176.300 0.174 0.000 1.009 76 R CA -0.263 55.928 56.100 0.151 0.000 0.864 76 R CB 1.695 32.062 30.300 0.112 0.000 1.085 76 R HN 0.767 nan 8.270 nan 0.000 0.453 77 T N 2.545 117.200 114.554 0.168 0.000 2.876 77 T HA 0.583 4.934 4.350 0.003 0.000 0.289 77 T C -0.975 173.745 174.700 0.033 0.000 1.014 77 T CA -0.965 61.147 62.100 0.021 0.000 0.986 77 T CB 1.082 69.944 68.868 -0.011 0.000 1.021 77 T HN 0.666 nan 8.240 nan 0.000 0.458 78 R N 3.507 123.903 120.500 -0.173 0.000 2.774 78 R HA 0.549 4.891 4.340 0.003 0.000 0.272 78 R C -1.900 174.173 176.300 -0.378 0.000 1.000 78 R CA -1.177 54.845 56.100 -0.131 0.000 0.906 78 R CB 0.704 31.004 30.300 0.000 0.000 1.227 78 R HN 0.592 nan 8.270 nan 0.000 0.468 79 L N 2.489 123.484 121.223 -0.380 0.000 2.302 79 L HA 0.442 4.784 4.340 0.003 0.000 0.285 79 L C 0.917 177.684 176.870 -0.171 0.000 1.090 79 L CA 0.329 54.863 54.840 -0.510 0.000 0.866 79 L CB 0.673 42.493 42.059 -0.398 0.000 1.244 79 L HN 0.897 nan 8.230 nan 0.000 0.435 80 A N 4.119 126.810 122.820 -0.214 0.000 1.970 80 A HA 0.104 4.425 4.320 0.003 0.000 0.216 80 A C 0.666 178.276 177.584 0.043 0.000 1.170 80 A CA 0.800 52.797 52.037 -0.066 0.000 0.645 80 A CB -0.101 18.838 19.000 -0.102 0.000 0.816 80 A HN 0.698 nan 8.150 nan 0.000 0.447 81 E N -1.497 118.604 120.200 -0.165 0.000 2.292 81 E HA 0.566 4.917 4.350 0.003 0.000 0.272 81 E C -1.925 174.366 176.600 -0.515 0.000 0.881 81 E CA -0.639 55.606 56.400 -0.258 0.000 0.754 81 E CB 2.257 31.857 29.700 -0.167 0.000 1.201 81 E HN 0.178 nan 8.360 nan 0.000 0.425 82 L N 2.004 122.812 121.223 -0.691 0.000 2.464 82 L HA 0.618 4.960 4.340 0.003 0.000 0.266 82 L C -1.217 175.525 176.870 -0.214 0.000 0.965 82 L CA -0.111 54.428 54.840 -0.501 0.000 0.833 82 L CB 1.920 43.579 42.059 -0.668 0.000 1.296 82 L HN 0.674 nan 8.230 nan 0.000 0.405 83 S N 1.239 116.909 115.700 -0.050 0.000 2.732 83 S HA 0.493 4.965 4.470 0.003 0.000 0.293 83 S C 0.705 175.345 174.600 0.065 0.000 1.159 83 S CA 0.035 58.251 58.200 0.027 0.000 0.847 83 S CB 1.098 64.284 63.200 -0.024 0.000 1.169 83 S HN 0.952 nan 8.310 nan 0.000 0.501 84 S N 0.110 115.777 115.700 -0.056 0.000 2.474 84 S HA 0.036 4.508 4.470 0.003 0.000 0.235 84 S C 1.245 175.822 174.600 -0.040 0.000 0.997 84 S CA 0.488 58.589 58.200 -0.166 0.000 0.949 84 S CB -0.495 62.583 63.200 -0.203 0.000 0.766 84 S HN 0.716 nan 8.310 nan 0.000 0.517 85 R N -0.028 120.472 120.500 0.000 0.000 2.521 85 R HA 0.544 4.885 4.340 0.003 0.000 0.289 85 R C 0.033 176.364 176.300 0.052 0.000 0.936 85 R CA 0.522 56.646 56.100 0.039 0.000 1.089 85 R CB 1.332 31.650 30.300 0.031 0.000 1.348 85 R HN 0.426 nan 8.270 nan 0.000 0.536 86 A N 0.778 123.605 122.820 0.013 0.000 2.566 86 A HA 0.707 5.028 4.320 0.003 0.000 0.292 86 A C -1.675 175.850 177.584 -0.098 0.000 1.112 86 A CA -0.610 51.423 52.037 -0.007 0.000 0.707 86 A CB 1.600 20.604 19.000 0.006 0.000 1.302 86 A HN -0.046 nan 8.150 nan 0.000 0.409 87 L N 1.066 122.218 121.223 -0.119 0.000 2.371 87 L HA 0.637 4.979 4.340 0.003 0.000 0.262 87 L C -1.128 175.639 176.870 -0.172 0.000 1.006 87 L CA -0.592 54.072 54.840 -0.293 0.000 0.818 87 L CB 1.643 43.400 42.059 -0.503 0.000 1.354 87 L HN 0.689 nan 8.230 nan 0.000 0.415 88 L N 2.680 123.694 121.223 -0.348 0.000 2.446 88 L HA 0.528 4.869 4.340 0.003 0.000 0.268 88 L C -1.543 175.123 176.870 -0.340 0.000 0.975 88 L CA -0.080 54.666 54.840 -0.155 0.000 0.848 88 L CB 1.543 43.530 42.059 -0.120 0.000 1.225 88 L HN 0.359 nan 8.230 nan 0.000 0.410 89 F N 4.259 124.174 119.950 -0.059 0.000 2.399 89 F HA 0.594 5.123 4.527 0.002 0.000 0.334 89 F C 0.725 176.324 175.800 -0.335 0.000 1.097 89 F CA -0.453 57.339 58.000 -0.347 0.000 1.076 89 F CB 1.431 40.127 39.000 -0.506 0.000 1.162 89 F HN 0.302 nan 8.300 nan 0.000 0.495 90 R N 2.186 122.501 120.500 -0.309 0.000 2.637 90 R HA 0.606 4.948 4.340 0.003 0.000 0.291 90 R C -1.719 174.399 176.300 -0.303 0.000 0.963 90 R CA -0.999 55.028 56.100 -0.122 0.000 0.901 90 R CB 1.972 32.257 30.300 -0.025 0.000 1.160 90 R HN 0.551 nan 8.270 nan 0.000 0.457 91 Y N 0.145 120.514 120.300 0.115 0.000 2.576 91 Y HA 0.543 5.094 4.550 0.002 0.000 0.346 91 Y C -0.100 175.845 175.900 0.075 0.000 1.018 91 Y CA -1.197 56.958 58.100 0.091 0.000 1.050 91 Y CB 1.780 40.294 38.460 0.089 0.000 1.280 91 Y HN 0.231 nan 8.280 nan 0.000 0.474 92 R N 0.908 121.557 120.500 0.249 0.000 2.502 92 R HA 0.682 5.023 4.340 0.003 0.000 0.300 92 R C -1.865 174.537 176.300 0.169 0.000 0.984 92 R CA -0.832 55.366 56.100 0.163 0.000 0.882 92 R CB 2.300 32.668 30.300 0.113 0.000 1.180 92 R HN 0.457 nan 8.270 nan 0.000 0.444 93 V N 3.565 123.579 119.914 0.166 0.000 2.370 93 V HA 0.339 4.460 4.120 0.003 0.000 0.279 93 V C -0.065 176.120 176.094 0.151 0.000 1.029 93 V CA -0.457 61.955 62.300 0.187 0.000 0.870 93 V CB 1.339 33.344 31.823 0.303 0.000 0.984 93 V HN 0.771 nan 8.190 nan 0.000 0.451 94 E N 3.992 124.260 120.200 0.115 0.000 2.410 94 E HA 0.743 5.094 4.350 0.003 0.000 0.269 94 E C -0.849 175.792 176.600 0.070 0.000 0.937 94 E CA -1.176 55.277 56.400 0.089 0.000 0.793 94 E CB 2.934 32.675 29.700 0.069 0.000 1.314 94 E HN 0.489 nan 8.360 nan 0.000 0.447 95 R N 1.149 121.684 120.500 0.059 0.000 2.510 95 R HA 0.125 4.467 4.340 0.003 0.000 0.287 95 R C -1.042 175.277 176.300 0.032 0.000 1.084 95 R CA -0.137 55.988 56.100 0.041 0.000 0.934 95 R CB 0.793 31.121 30.300 0.048 0.000 1.201 95 R HN 0.772 nan 8.270 nan 0.000 0.431 96 E N 2.421 122.634 120.200 0.022 0.000 2.440 96 E HA -0.276 4.075 4.350 0.003 0.000 0.246 96 E C 0.555 177.168 176.600 0.022 0.000 1.165 96 E CA 0.899 57.310 56.400 0.018 0.000 0.726 96 E CB -1.070 28.639 29.700 0.015 0.000 1.271 96 E HN 1.164 nan 8.360 nan 0.000 0.397 97 G N -1.665 107.151 108.800 0.027 0.000 2.179 97 G HA2 -0.345 3.616 3.960 0.003 0.000 0.260 97 G HA3 -0.345 3.616 3.960 0.003 0.000 0.260 97 G C 0.354 175.273 174.900 0.033 0.000 0.977 97 G CA 0.151 45.268 45.100 0.028 0.000 0.641 97 G HN 0.369 nan 8.290 nan 0.000 0.533 98 V N 1.551 121.488 119.914 0.038 0.000 2.465 98 V HA 0.619 4.740 4.120 0.003 0.000 0.279 98 V C 0.646 176.773 176.094 0.055 0.000 1.045 98 V CA -0.785 61.541 62.300 0.042 0.000 0.938 98 V CB 1.652 33.500 31.823 0.042 0.000 0.986 98 V HN 0.391 nan 8.190 nan 0.000 0.467 99 L N 5.616 126.871 121.223 0.052 0.000 2.361 99 L HA 0.297 4.639 4.340 0.003 0.000 0.278 99 L C 0.660 177.574 176.870 0.073 0.000 1.113 99 L CA 0.701 55.578 54.840 0.061 0.000 0.849 99 L CB 0.409 42.496 42.059 0.047 0.000 1.155 99 L HN 0.590 nan 8.230 nan 0.000 0.452 100 L N 4.620 125.905 121.223 0.104 0.000 2.286 100 L HA 0.505 4.846 4.340 0.003 0.000 0.203 100 L C 0.697 177.630 176.870 0.106 0.000 1.068 100 L CA 0.505 55.427 54.840 0.136 0.000 0.811 100 L CB -0.292 41.901 42.059 0.223 0.000 0.989 100 L HN 0.755 nan 8.230 nan 0.000 0.467 101 A N 0.414 123.282 122.820 0.080 0.000 2.601 101 A HA 0.632 4.954 4.320 0.003 0.000 0.291 101 A C -1.563 176.003 177.584 -0.029 0.000 1.075 101 A CA -0.535 51.466 52.037 -0.059 0.000 0.671 101 A CB 1.517 20.398 19.000 -0.199 0.000 1.277 101 A HN 0.167 nan 8.150 nan 0.000 0.417 102 E N 0.180 120.314 120.200 -0.110 0.000 2.383 102 E HA 0.766 5.117 4.350 0.003 0.000 0.275 102 E C -0.145 176.426 176.600 -0.047 0.000 0.918 102 E CA -0.673 55.722 56.400 -0.008 0.000 0.764 102 E CB 2.204 31.918 29.700 0.023 0.000 1.252 102 E HN 1.598 nan 8.360 nan 0.000 0.449 103 G N 0.838 109.697 108.800 0.097 0.000 2.561 103 G HA2 0.625 4.586 3.960 0.003 0.000 0.310 103 G HA3 0.625 4.586 3.960 0.003 0.000 0.310 103 G C -1.743 173.387 174.900 0.385 0.000 1.292 103 G CA -0.432 44.725 45.100 0.095 0.000 0.811 103 G HN 0.694 nan 8.290 nan 0.000 0.482 104 F N -1.433 118.651 119.950 0.223 0.000 2.713 104 F HA 0.843 5.371 4.527 0.002 0.000 0.311 104 F C -0.622 175.353 175.800 0.292 0.000 1.141 104 F CA -0.648 57.544 58.000 0.320 0.000 0.939 104 F CB 1.714 40.796 39.000 0.136 0.000 1.325 104 F HN 0.814 nan 8.300 nan 0.000 0.453 105 T N -0.336 114.564 114.554 0.577 0.000 2.916 105 T HA 0.626 4.978 4.350 0.003 0.000 0.298 105 T C -1.287 173.657 174.700 0.407 0.000 1.031 105 T CA -0.818 61.472 62.100 0.317 0.000 0.993 105 T CB 2.092 71.157 68.868 0.328 0.000 1.045 105 T HN 1.100 nan 8.240 nan 0.000 0.454 106 R N 1.394 122.000 120.500 0.176 0.000 2.460 106 R HA 0.635 4.977 4.340 0.003 0.000 0.303 106 R C -1.182 175.092 176.300 -0.043 0.000 0.968 106 R CA -0.543 55.660 56.100 0.173 0.000 0.889 106 R CB 0.811 31.216 30.300 0.175 0.000 1.123 106 R HN 0.852 nan 8.270 nan 0.000 0.455 107 H N 2.364 121.505 119.070 0.119 0.000 2.821 107 H HA 0.457 5.015 4.556 0.003 0.000 0.373 107 H C -0.652 174.732 175.328 0.092 0.000 1.165 107 H CA -0.575 55.548 56.048 0.126 0.000 1.154 107 H CB 1.663 31.513 29.762 0.147 0.000 1.765 107 H HN 0.290 nan 8.280 nan 0.000 0.549 108 L N 0.253 121.641 121.223 0.275 0.000 2.304 108 L HA 0.521 4.863 4.340 0.003 0.000 0.268 108 L C -0.438 176.634 176.870 0.337 0.000 1.010 108 L CA -1.082 53.890 54.840 0.220 0.000 0.813 108 L CB 2.048 44.208 42.059 0.168 0.000 1.315 108 L HN 0.571 nan 8.230 nan 0.000 0.445 109 C N 1.217 120.704 119.300 0.312 0.000 2.351 109 C HA 0.445 4.907 4.460 0.003 0.000 0.326 109 C C -0.267 174.902 174.990 0.299 0.000 1.272 109 C CA -0.311 58.964 59.018 0.428 0.000 1.650 109 C CB 1.058 29.052 27.740 0.424 0.000 2.257 109 C HN 0.822 nan 8.230 nan 0.000 0.505 110 Q N 4.470 124.463 119.800 0.321 0.000 2.333 110 Q HA 0.645 4.987 4.340 0.003 0.000 0.268 110 Q C -1.651 174.525 176.000 0.294 0.000 1.007 110 Q CA -0.402 55.565 55.803 0.273 0.000 0.810 110 Q CB 1.671 30.570 28.738 0.269 0.000 1.264 110 Q HN 0.701 nan 8.270 nan 0.000 0.452 111 V N 4.684 124.717 119.914 0.197 0.000 2.384 111 V HA 0.587 4.708 4.120 0.003 0.000 0.287 111 V C 0.939 177.130 176.094 0.161 0.000 1.020 111 V CA 0.583 62.974 62.300 0.151 0.000 0.850 111 V CB 0.526 32.399 31.823 0.084 0.000 0.987 111 V HN 1.123 nan 8.190 nan 0.000 0.436 112 G N 5.057 113.986 108.800 0.214 0.000 2.687 112 G HA2 -0.226 3.736 3.960 0.003 0.000 0.303 112 G HA3 -0.226 3.736 3.960 0.003 0.000 0.303 112 G C 0.374 175.345 174.900 0.118 0.000 1.209 112 G CA 0.494 45.690 45.100 0.160 0.000 0.968 112 G HN 0.624 nan 8.290 nan 0.000 0.549 113 E N 1.565 121.804 120.200 0.064 0.000 2.758 113 E HA 0.310 4.661 4.350 0.003 0.000 0.215 113 E C 0.751 177.369 176.600 0.032 0.000 0.985 113 E CA 0.122 56.534 56.400 0.020 0.000 1.102 113 E CB 1.108 30.809 29.700 0.002 0.000 1.042 113 E HN 0.584 nan 8.360 nan 0.000 0.480 114 R N -0.070 120.466 120.500 0.060 0.000 2.771 114 R HA 0.646 4.987 4.340 0.003 0.000 0.274 114 R C -0.576 175.774 176.300 0.083 0.000 0.987 114 R CA -0.736 55.399 56.100 0.058 0.000 0.908 114 R CB 1.584 31.912 30.300 0.047 0.000 1.213 114 R HN 0.010 nan 8.270 nan 0.000 0.468 115 A N 1.252 124.119 122.820 0.078 0.000 2.511 115 A HA 0.566 4.888 4.320 0.003 0.000 0.242 115 A C -0.267 177.369 177.584 0.086 0.000 1.069 115 A CA 0.626 52.720 52.037 0.095 0.000 0.763 115 A CB 0.076 19.124 19.000 0.080 0.000 1.001 115 A HN 0.775 nan 8.150 nan 0.000 0.498 116 A N 2.607 125.489 122.820 0.103 0.000 2.568 116 A HA 0.720 5.042 4.320 0.003 0.000 0.291 116 A C -0.141 177.495 177.584 0.087 0.000 1.159 116 A CA -0.823 51.263 52.037 0.082 0.000 0.679 116 A CB 0.721 19.769 19.000 0.080 0.000 1.285 116 A HN 0.832 nan 8.150 nan 0.000 0.428 117 R N 0.104 120.638 120.500 0.056 0.000 2.594 117 R HA 0.347 4.689 4.340 0.003 0.000 0.272 117 R C -0.537 175.812 176.300 0.081 0.000 1.074 117 R CA -0.089 56.034 56.100 0.038 0.000 1.105 117 R CB 0.283 30.576 30.300 -0.012 0.000 1.008 117 R HN 0.582 nan 8.270 nan 0.000 0.472 118 I N 5.579 126.214 120.570 0.109 0.000 2.598 118 I HA 0.024 4.196 4.170 0.003 0.000 0.284 118 I C -1.541 174.660 176.117 0.139 0.000 1.140 118 I CA -1.558 59.862 61.300 0.201 0.000 1.420 118 I CB 0.399 38.565 38.000 0.275 0.000 1.387 118 I HN 0.307 nan 8.210 nan 0.000 0.553 119 P HA -0.066 nan 4.420 nan 0.000 0.265 119 P C 0.592 177.962 177.300 0.118 0.000 1.187 119 P CA 0.116 63.268 63.100 0.087 0.000 0.766 119 P CB 0.765 32.499 31.700 0.057 0.000 0.820 120 E N 2.265 122.514 120.200 0.081 0.000 2.095 120 E HA -0.329 4.023 4.350 0.003 0.000 0.212 120 E C 1.458 178.144 176.600 0.144 0.000 1.044 120 E CA 2.294 58.757 56.400 0.104 0.000 0.857 120 E CB -0.204 29.531 29.700 0.059 0.000 0.764 120 E HN 0.622 nan 8.360 nan 0.000 0.462 121 D N 0.053 120.511 120.400 0.097 0.000 2.144 121 D HA -0.198 4.444 4.640 0.003 0.000 0.199 121 D C 2.188 178.550 176.300 0.102 0.000 0.984 121 D CA 1.283 55.333 54.000 0.083 0.000 0.834 121 D CB -0.419 40.410 40.800 0.048 0.000 0.955 121 D HN 0.394 nan 8.370 nan 0.000 0.465 122 I N -0.197 120.452 120.570 0.131 0.000 2.202 122 I HA -0.233 3.938 4.170 0.003 0.000 0.242 122 I C 2.639 178.871 176.117 0.191 0.000 1.091 122 I CA 0.922 62.323 61.300 0.168 0.000 1.368 122 I CB -0.478 37.650 38.000 0.214 0.000 1.058 122 I HN -0.036 nan 8.210 nan 0.000 0.410 123 Y N 1.911 122.265 120.300 0.090 0.000 2.181 123 Y HA -0.276 4.276 4.550 0.003 0.000 0.288 123 Y C 2.785 178.712 175.900 0.044 0.000 1.146 123 Y CA 1.652 59.786 58.100 0.057 0.000 1.164 123 Y CB -0.330 38.154 38.460 0.040 0.000 0.982 123 Y HN -0.039 nan 8.280 nan 0.000 0.515 124 R N 0.333 120.887 120.500 0.090 0.000 2.083 124 R HA -0.204 4.138 4.340 0.003 0.000 0.237 124 R C 2.336 178.599 176.300 -0.062 0.000 1.137 124 R CA 1.550 57.650 56.100 0.001 0.000 0.951 124 R CB -0.679 29.668 30.300 0.078 0.000 0.851 124 R HN 0.463 nan 8.270 nan 0.000 0.434 125 A N 0.856 123.670 122.820 -0.009 0.000 1.972 125 A HA -0.100 4.222 4.320 0.003 0.000 0.219 125 A C 2.203 179.773 177.584 -0.023 0.000 1.169 125 A CA 1.092 53.126 52.037 -0.006 0.000 0.635 125 A CB -0.353 18.666 19.000 0.031 0.000 0.810 125 A HN 0.342 nan 8.150 nan 0.000 0.446 126 L N 0.078 121.271 121.223 -0.050 0.000 2.095 126 L HA -0.125 4.217 4.340 0.003 0.000 0.204 126 L C 2.989 179.780 176.870 -0.133 0.000 1.080 126 L CA 1.378 56.187 54.840 -0.052 0.000 0.759 126 L CB -0.523 41.489 42.059 -0.078 0.000 0.914 126 L HN 0.578 nan 8.230 nan 0.000 0.439 127 S N -0.460 115.044 115.700 -0.326 0.000 2.419 127 S HA -0.138 4.333 4.470 0.003 0.000 0.235 127 S C 1.848 176.393 174.600 -0.092 0.000 1.019 127 S CA 1.180 59.206 58.200 -0.291 0.000 0.982 127 S CB -0.780 62.126 63.200 -0.490 0.000 0.789 127 S HN 0.189 nan 8.310 nan 0.000 0.490 128 V N 1.418 121.286 119.914 -0.077 0.000 2.626 128 V HA 0.004 4.125 4.120 0.003 0.000 0.252 128 V C 2.283 178.370 176.094 -0.012 0.000 1.067 128 V CA 1.097 63.375 62.300 -0.037 0.000 1.081 128 V CB -0.642 31.159 31.823 -0.036 0.000 0.686 128 V HN 0.470 nan 8.190 nan 0.000 0.468 129 L N -1.303 119.932 121.223 0.020 0.000 2.513 129 L HA 0.213 4.555 4.340 0.003 0.000 0.222 129 L C 1.329 178.269 176.870 0.117 0.000 1.096 129 L CA 0.644 55.526 54.840 0.071 0.000 0.857 129 L CB -1.204 40.926 42.059 0.119 0.000 1.026 129 L HN 0.448 nan 8.230 nan 0.000 0.469 130 H N 0.000 119.055 119.070 -0.024 0.000 2.539 130 H HA 0.000 4.558 4.556 0.003 0.000 0.296 130 H CA 0.000 56.010 56.048 -0.063 0.000 1.023 130 H CB 0.000 29.690 29.762 -0.121 0.000 1.292 130 H HN 0.000 nan 8.280 nan 0.000 0.496