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 3jub_1_A DATA FIRST_RESID 1 DATA SEQUENCE MALVFVYGTL KRGQPNHRVL RDGAHGSAAF RARGRTLEPY PLVIAGEHNI DATA SEQUENCE PWLLHLPGSG RLVEGEVYAV DERMLRFLDD FESCPALYQR TVLRVQLLEX DATA SEQUENCE XXXXXEEPPA PTAVQCFVYS RATFPPEWAQ LPHHDSYDSE GPHGLRYNPR 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 0.000 176.343 176.300 0.072 0.000 1.140 1 M CA 0.000 55.334 55.300 0.056 0.000 0.988 1 M CB 0.000 32.633 32.600 0.055 0.000 1.302 2 A N 2.027 124.919 122.820 0.121 0.000 2.445 2 A HA 0.677 4.958 4.320 -0.065 0.000 0.242 2 A C -0.640 177.038 177.584 0.157 0.000 1.075 2 A CA -0.077 52.075 52.037 0.192 0.000 0.777 2 A CB 0.177 19.386 19.000 0.348 0.000 1.013 2 A HN 0.669 nan 8.150 nan 0.000 0.493 3 L N 2.222 123.521 121.223 0.126 0.000 2.329 3 L HA 0.630 4.931 4.340 -0.065 0.000 0.279 3 L C -0.401 176.583 176.870 0.190 0.000 1.014 3 L CA -0.778 54.126 54.840 0.108 0.000 0.814 3 L CB 1.633 43.702 42.059 0.016 0.000 1.257 3 L HN 0.486 nan 8.230 nan 0.000 0.424 4 V N 3.550 123.598 119.914 0.224 0.000 2.540 4 V HA 0.450 4.531 4.120 -0.065 0.000 0.302 4 V C -1.180 175.086 176.094 0.286 0.000 1.035 4 V CA -0.510 61.946 62.300 0.260 0.000 0.873 4 V CB 1.972 33.941 31.823 0.245 0.000 0.992 4 V HN 0.522 nan 8.190 nan 0.000 0.428 5 F N 7.979 128.000 119.950 0.119 0.000 2.404 5 F HA 0.652 5.129 4.527 -0.083 0.000 0.358 5 F C -0.088 175.808 175.800 0.160 0.000 1.120 5 F CA -0.465 57.609 58.000 0.123 0.000 1.144 5 F CB 1.341 40.390 39.000 0.083 0.000 1.133 5 F HN 0.465 nan 8.300 nan 0.000 0.495 6 V N 5.770 125.490 119.914 -0.324 0.000 2.513 6 V HA 0.428 4.509 4.120 -0.065 0.000 0.299 6 V C -0.674 175.077 176.094 -0.570 0.000 1.035 6 V CA -0.463 61.615 62.300 -0.370 0.000 0.889 6 V CB 1.103 32.816 31.823 -0.185 0.000 0.988 6 V HN 0.847 nan 8.190 nan 0.000 0.440 7 Y N 3.021 123.108 120.300 -0.356 0.000 2.499 7 Y HA 0.837 5.393 4.550 0.010 0.000 0.253 7 Y C 0.960 176.801 175.900 -0.099 0.000 1.105 7 Y CA 0.045 57.992 58.100 -0.255 0.000 1.240 7 Y CB -0.137 38.234 38.460 -0.148 0.000 1.289 7 Y HN 0.778 nan 8.280 nan 0.000 0.534 8 G N 0.698 109.176 108.800 -0.537 0.000 3.356 8 G HA2 0.226 4.147 3.960 -0.065 0.000 0.178 8 G HA3 0.226 4.147 3.960 -0.065 0.000 0.178 8 G C 0.727 175.482 174.900 -0.242 0.000 1.175 8 G CA 0.134 44.948 45.100 -0.477 0.000 0.840 8 G HN 0.179 nan 8.290 nan 0.000 0.658 9 T N -0.417 113.903 114.554 -0.390 0.000 3.113 9 T HA 0.100 4.412 4.350 -0.065 0.000 0.263 9 T C 2.045 176.646 174.700 -0.165 0.000 1.143 9 T CA 0.720 62.676 62.100 -0.240 0.000 1.090 9 T CB -0.182 68.380 68.868 -0.510 0.000 0.922 9 T HN 0.135 nan 8.240 nan 0.000 0.521 10 L N -0.501 120.597 121.223 -0.208 0.000 2.509 10 L HA 0.269 4.570 4.340 -0.065 0.000 0.222 10 L C 1.302 178.182 176.870 0.016 0.000 1.123 10 L CA 0.032 54.772 54.840 -0.168 0.000 0.856 10 L CB -0.197 41.687 42.059 -0.292 0.000 0.985 10 L HN 0.132 nan 8.230 nan 0.000 0.456 11 K N 1.062 121.470 120.400 0.013 0.000 2.336 11 K HA 0.105 4.386 4.320 -0.065 0.000 0.262 11 K C 0.125 176.712 176.600 -0.022 0.000 0.992 11 K CA -0.293 56.043 56.287 0.083 0.000 0.927 11 K CB 0.366 32.889 32.500 0.038 0.000 0.956 11 K HN 0.068 nan 8.250 nan 0.000 0.495 12 R N 0.183 120.565 120.500 -0.197 0.000 2.537 12 R HA -0.097 4.204 4.340 -0.065 0.000 0.281 12 R C 1.110 177.243 176.300 -0.279 0.000 0.988 12 R CA 1.258 57.017 56.100 -0.567 0.000 1.077 12 R CB -0.122 29.957 30.300 -0.369 0.000 0.932 12 R HN 1.006 nan 8.270 nan 0.000 0.409 13 G N 1.304 109.945 108.800 -0.265 0.000 2.199 13 G HA2 -0.245 3.676 3.960 -0.065 0.000 0.254 13 G HA3 -0.245 3.676 3.960 -0.065 0.000 0.254 13 G C 0.056 174.919 174.900 -0.062 0.000 0.982 13 G CA -0.149 44.877 45.100 -0.125 0.000 0.632 13 G HN 0.484 nan 8.290 nan 0.000 0.529 14 Q N -0.168 119.609 119.800 -0.039 0.000 2.193 14 Q HA 0.446 4.747 4.340 -0.065 0.000 0.246 14 Q C -1.559 174.459 176.000 0.031 0.000 0.959 14 Q CA -1.701 54.105 55.803 0.006 0.000 0.904 14 Q CB 1.298 30.055 28.738 0.031 0.000 1.238 14 Q HN 0.101 nan 8.270 nan 0.000 0.469 15 P HA -0.044 nan 4.420 nan 0.000 0.220 15 P C 0.046 177.392 177.300 0.076 0.000 1.148 15 P CA 1.325 64.475 63.100 0.083 0.000 0.803 15 P CB 0.343 32.162 31.700 0.199 0.000 0.782 16 N N -2.618 116.088 118.700 0.010 0.000 2.214 16 N HA -0.001 4.700 4.740 -0.065 0.000 0.214 16 N C 1.276 176.743 175.510 -0.073 0.000 1.132 16 N CA -0.137 52.917 53.050 0.006 0.000 0.856 16 N CB -0.389 38.122 38.487 0.041 0.000 1.020 16 N HN 0.124 nan 8.380 nan 0.000 0.509 17 H N 1.506 120.508 119.070 -0.114 0.000 2.390 17 H HA -0.179 4.336 4.556 -0.067 0.000 0.298 17 H C 2.261 177.502 175.328 -0.145 0.000 1.106 17 H CA 2.183 58.145 56.048 -0.144 0.000 1.297 17 H CB 0.175 29.883 29.762 -0.090 0.000 1.375 17 H HN 0.079 nan 8.280 nan 0.000 0.509 18 R N 0.210 120.639 120.500 -0.118 0.000 2.139 18 R HA -0.132 4.169 4.340 -0.065 0.000 0.243 18 R C 2.456 178.619 176.300 -0.229 0.000 1.145 18 R CA 1.268 57.277 56.100 -0.152 0.000 0.976 18 R CB -2.419 27.852 30.300 -0.049 0.000 0.866 18 R HN 0.526 nan 8.270 nan 0.000 0.449 19 V N -0.735 119.037 119.914 -0.236 0.000 2.759 19 V HA 0.094 4.175 4.120 -0.065 0.000 0.256 19 V C 2.337 178.280 176.094 -0.251 0.000 1.080 19 V CA 1.684 63.871 62.300 -0.188 0.000 1.101 19 V CB -0.690 30.982 31.823 -0.252 0.000 0.698 19 V HN 0.413 nan 8.190 nan 0.000 0.477 20 L N -0.621 120.356 121.223 -0.409 0.000 2.291 20 L HA 0.106 4.407 4.340 -0.065 0.000 0.214 20 L C 2.741 179.415 176.870 -0.326 0.000 1.120 20 L CA 0.961 55.552 54.840 -0.416 0.000 0.799 20 L CB -0.400 41.274 42.059 -0.643 0.000 0.925 20 L HN 0.238 nan 8.230 nan 0.000 0.446 21 R N -0.694 119.610 120.500 -0.328 0.000 2.362 21 R HA 0.085 4.387 4.340 -0.065 0.000 0.227 21 R C -0.014 176.151 176.300 -0.225 0.000 0.905 21 R CA 0.017 55.983 56.100 -0.223 0.000 1.067 21 R CB 0.026 30.217 30.300 -0.181 0.000 1.078 21 R HN 0.110 nan 8.270 nan 0.000 0.516 22 D N 0.656 120.865 120.400 -0.319 0.000 2.374 22 D HA 0.067 4.668 4.640 -0.065 0.000 0.240 22 D C 1.103 177.122 176.300 -0.467 0.000 1.229 22 D CA -0.039 53.695 54.000 -0.443 0.000 0.895 22 D CB 1.152 41.521 40.800 -0.718 0.000 1.046 22 D HN 0.184 nan 8.370 nan 0.000 0.498 23 G N 2.979 111.602 108.800 -0.295 0.000 2.535 23 G HA2 -0.174 3.747 3.960 -0.065 0.000 0.218 23 G HA3 -0.174 3.747 3.960 -0.065 0.000 0.218 23 G C 1.398 176.166 174.900 -0.220 0.000 1.122 23 G CA 0.666 45.638 45.100 -0.213 0.000 0.769 23 G HN 0.586 nan 8.290 nan 0.000 0.549 24 A N 0.314 122.944 122.820 -0.316 0.000 2.070 24 A HA -0.063 4.219 4.320 -0.065 0.000 0.220 24 A C 1.868 179.349 177.584 -0.171 0.000 1.159 24 A CA 1.402 53.293 52.037 -0.243 0.000 0.656 24 A CB -0.564 18.271 19.000 -0.274 0.000 0.800 24 A HN 0.631 nan 8.150 nan 0.000 0.453 25 H N -1.609 117.279 119.070 -0.304 0.000 2.539 25 H HA 0.385 4.903 4.556 -0.064 0.000 0.269 25 H C 1.356 176.560 175.328 -0.208 0.000 0.980 25 H CA -0.268 55.528 56.048 -0.420 0.000 1.152 25 H CB 0.258 29.434 29.762 -0.977 0.000 1.407 25 H HN 0.703 nan 8.280 nan 0.000 0.564 26 G N 0.850 109.621 108.800 -0.048 0.000 2.472 26 G HA2 -0.204 3.717 3.960 -0.065 0.000 0.205 26 G HA3 -0.204 3.717 3.960 -0.065 0.000 0.205 26 G C -0.609 174.265 174.900 -0.043 0.000 1.270 26 G CA -0.376 44.709 45.100 -0.024 0.000 0.974 26 G HN 0.476 nan 8.290 nan 0.000 0.542 27 S N -0.779 114.913 115.700 -0.014 0.000 2.536 27 S HA 0.982 5.413 4.470 -0.065 0.000 0.298 27 S C -0.237 174.372 174.600 0.015 0.000 1.083 27 S CA 0.552 58.747 58.200 -0.008 0.000 0.995 27 S CB 2.066 65.272 63.200 0.010 0.000 1.058 27 S HN 2.502 nan 8.310 nan 0.000 0.488 28 A N 1.183 124.017 122.820 0.024 0.000 2.408 28 A HA 0.870 5.151 4.320 -0.065 0.000 0.295 28 A C -0.496 177.204 177.584 0.193 0.000 1.040 28 A CA -0.545 51.545 52.037 0.088 0.000 0.707 28 A CB 1.141 20.119 19.000 -0.038 0.000 1.235 28 A HN 1.734 nan 8.150 nan 0.000 0.418 29 A N 1.821 124.793 122.820 0.254 0.000 2.330 29 A HA 0.673 4.954 4.320 -0.065 0.000 0.313 29 A C -0.609 177.114 177.584 0.232 0.000 1.124 29 A CA -0.532 51.645 52.037 0.233 0.000 0.774 29 A CB 0.404 19.478 19.000 0.124 0.000 1.198 29 A HN 1.460 nan 8.150 nan 0.000 0.465 30 F N 2.614 122.589 119.950 0.041 0.000 2.578 30 F HA 0.263 4.750 4.527 -0.066 0.000 0.381 30 F C 1.281 176.964 175.800 -0.195 0.000 1.069 30 F CA 0.729 58.537 58.000 -0.320 0.000 1.231 30 F CB 0.680 39.544 39.000 -0.226 0.000 1.086 30 F HN 0.804 nan 8.300 nan 0.000 0.564 31 R N 3.867 123.846 120.500 -0.868 0.000 2.140 31 R HA 0.598 4.899 4.340 -0.065 0.000 0.200 31 R C -0.781 175.103 176.300 -0.693 0.000 1.069 31 R CA 0.647 56.425 56.100 -0.536 0.000 1.088 31 R CB 0.392 30.508 30.300 -0.308 0.000 1.012 31 R HN 0.704 nan 8.270 nan 0.000 0.500 32 A N 0.340 122.514 122.820 -1.076 0.000 2.605 32 A HA 0.493 4.774 4.320 -0.065 0.000 0.294 32 A C -1.558 175.757 177.584 -0.447 0.000 1.062 32 A CA -0.851 50.846 52.037 -0.568 0.000 0.682 32 A CB 1.315 20.171 19.000 -0.239 0.000 1.278 32 A HN 0.087 nan 8.150 nan 0.000 0.410 33 R N 0.462 120.953 120.500 -0.015 0.000 2.340 33 R HA 0.595 4.896 4.340 -0.065 0.000 0.300 33 R C 0.274 176.630 176.300 0.093 0.000 1.069 33 R CA 0.840 57.018 56.100 0.130 0.000 0.984 33 R CB 0.930 31.343 30.300 0.188 0.000 1.003 33 R HN 1.197 nan 8.270 nan 0.000 0.459 34 G N 1.831 110.738 108.800 0.179 0.000 2.680 34 G HA2 0.614 4.535 3.960 -0.065 0.000 0.290 34 G HA3 0.614 4.535 3.960 -0.065 0.000 0.290 34 G C -1.421 173.639 174.900 0.267 0.000 1.355 34 G CA -0.598 44.621 45.100 0.199 0.000 0.903 34 G HN 0.464 nan 8.290 nan 0.000 0.474 35 R N -0.083 120.492 120.500 0.125 0.000 2.564 35 R HA 0.509 4.810 4.340 -0.065 0.000 0.284 35 R C 0.138 176.396 176.300 -0.070 0.000 1.031 35 R CA -0.442 55.720 56.100 0.104 0.000 0.904 35 R CB 1.553 31.907 30.300 0.090 0.000 1.199 35 R HN 0.839 nan 8.270 nan 0.000 0.443 36 T N 1.492 115.968 114.554 -0.130 0.000 2.946 36 T HA 0.067 4.378 4.350 -0.065 0.000 0.311 36 T C 1.481 176.140 174.700 -0.068 0.000 1.063 36 T CA -0.309 61.672 62.100 -0.199 0.000 1.139 36 T CB 0.580 69.374 68.868 -0.124 0.000 0.994 36 T HN 0.602 nan 8.240 nan 0.000 0.547 37 L N 0.292 121.472 121.223 -0.071 0.000 2.179 37 L HA 0.140 4.441 4.340 -0.065 0.000 0.208 37 L C 1.374 178.239 176.870 -0.007 0.000 1.096 37 L CA 0.919 55.740 54.840 -0.032 0.000 0.779 37 L CB -0.114 41.920 42.059 -0.042 0.000 0.922 37 L HN 0.679 nan 8.230 nan 0.000 0.443 38 E N 0.262 120.474 120.200 0.021 0.000 2.202 38 E HA 0.348 4.659 4.350 -0.065 0.000 0.272 38 E C -2.327 174.307 176.600 0.056 0.000 0.951 38 E CA -2.436 53.967 56.400 0.006 0.000 0.813 38 E CB 1.274 30.950 29.700 -0.039 0.000 1.151 38 E HN -0.127 nan 8.360 nan 0.000 0.398 39 P HA 0.270 nan 4.420 nan 0.000 0.278 39 P C -1.080 176.182 177.300 -0.065 0.000 1.238 39 P CA -0.110 63.001 63.100 0.019 0.000 0.794 39 P CB 0.604 32.292 31.700 -0.021 0.000 0.955 40 Y N 0.662 120.902 120.300 -0.100 0.000 2.553 40 Y HA 0.385 4.814 4.550 -0.202 0.000 0.347 40 Y C -2.158 173.622 175.900 -0.199 0.000 1.019 40 Y CA -2.753 55.262 58.100 -0.142 0.000 1.032 40 Y CB 2.395 40.773 38.460 -0.137 0.000 1.284 40 Y HN 0.212 nan 8.280 nan 0.000 0.466 41 P HA 0.125 nan 4.420 nan 0.000 0.281 41 P C -1.171 176.059 177.300 -0.116 0.000 1.286 41 P CA -0.055 62.833 63.100 -0.354 0.000 0.772 41 P CB 0.650 32.083 31.700 -0.444 0.000 0.862 42 L N 6.851 128.055 121.223 -0.031 0.000 2.294 42 L HA 0.538 4.840 4.340 -0.065 0.000 0.283 42 L C -0.650 176.342 176.870 0.202 0.000 1.015 42 L CA -0.641 54.224 54.840 0.040 0.000 0.831 42 L CB 1.065 43.149 42.059 0.043 0.000 1.217 42 L HN 0.205 nan 8.230 nan 0.000 0.420 43 V N 2.964 122.975 119.914 0.161 0.000 2.914 43 V HA 0.639 4.720 4.120 -0.065 0.000 0.314 43 V C -0.200 175.927 176.094 0.055 0.000 1.084 43 V CA -0.825 61.591 62.300 0.194 0.000 0.963 43 V CB 1.979 33.888 31.823 0.144 0.000 1.025 43 V HN 0.608 nan 8.190 nan 0.000 0.432 44 I N 3.650 124.209 120.570 -0.017 0.000 2.304 44 I HA 0.783 4.915 4.170 -0.065 0.000 0.291 44 I C 0.404 176.448 176.117 -0.122 0.000 1.018 44 I CA -0.075 61.160 61.300 -0.108 0.000 1.260 44 I CB 1.142 39.035 38.000 -0.178 0.000 1.390 44 I HN 1.052 nan 8.210 nan 0.000 0.475 45 A N 4.709 127.448 122.820 -0.135 0.000 2.572 45 A HA 0.919 5.200 4.320 -0.065 0.000 0.295 45 A C -0.178 177.313 177.584 -0.155 0.000 1.072 45 A CA -0.083 51.663 52.037 -0.486 0.000 0.691 45 A CB 1.558 19.531 19.000 -1.712 0.000 1.291 45 A HN 1.074 nan 8.150 nan 0.000 0.404 46 G N -0.065 108.655 108.800 -0.133 0.000 2.756 46 G HA2 -0.065 3.856 3.960 -0.065 0.000 0.678 46 G HA3 -0.065 3.856 3.960 -0.065 0.000 0.678 46 G C 0.442 175.372 174.900 0.050 0.000 1.349 46 G CA 0.371 45.542 45.100 0.120 0.000 0.847 46 G HN 1.161 nan 8.290 nan 0.000 0.548 47 E N -0.791 119.391 120.200 -0.029 0.000 2.268 47 E HA -0.135 4.176 4.350 -0.065 0.000 0.195 47 E C 1.457 177.924 176.600 -0.223 0.000 0.995 47 E CA 1.065 57.368 56.400 -0.162 0.000 0.836 47 E CB -0.082 29.459 29.700 -0.265 0.000 0.763 47 E HN 0.594 nan 8.360 nan 0.000 0.491 48 H N 0.218 119.325 119.070 0.062 0.000 2.539 48 H HA 0.105 4.620 4.556 -0.068 0.000 0.269 48 H C 0.177 175.524 175.328 0.031 0.000 0.980 48 H CA 0.253 56.303 56.048 0.003 0.000 1.152 48 H CB 0.310 30.068 29.762 -0.006 0.000 1.407 48 H HN 0.132 nan 8.280 nan 0.000 0.564 49 N N 0.781 119.561 118.700 0.134 0.000 2.738 49 N HA -0.184 4.517 4.740 -0.065 0.000 0.249 49 N C -0.255 175.329 175.510 0.123 0.000 1.047 49 N CA 0.434 53.551 53.050 0.111 0.000 0.707 49 N CB -1.857 36.709 38.487 0.132 0.000 0.937 49 N HN 0.420 nan 8.380 nan 0.000 0.545 50 I N 1.387 121.975 120.570 0.030 0.000 2.575 50 I HA 0.152 4.284 4.170 -0.065 0.000 0.285 50 I C -1.618 174.106 176.117 -0.655 0.000 1.085 50 I CA -1.546 59.565 61.300 -0.316 0.000 1.403 50 I CB 0.851 38.511 38.000 -0.567 0.000 1.409 50 I HN -0.091 nan 8.210 nan 0.000 0.557 51 P HA 0.111 nan 4.420 nan 0.000 0.287 51 P C -1.740 175.294 177.300 -0.443 0.000 1.281 51 P CA -0.324 62.394 63.100 -0.636 0.000 0.781 51 P CB 0.257 31.350 31.700 -1.011 0.000 0.903 52 W N 3.729 125.050 121.300 0.036 0.000 2.471 52 W HA 0.420 5.011 4.660 -0.115 0.000 0.318 52 W C -0.349 176.189 176.519 0.032 0.000 1.034 52 W CA -0.883 56.545 57.345 0.139 0.000 1.224 52 W CB 1.292 30.777 29.460 0.041 0.000 1.335 52 W HN 0.169 nan 8.180 nan 0.000 0.452 53 L N 5.295 126.647 121.223 0.216 0.000 2.363 53 L HA 0.350 4.652 4.340 -0.065 0.000 0.286 53 L C -0.190 176.756 176.870 0.127 0.000 1.106 53 L CA -0.103 54.681 54.840 -0.093 0.000 0.859 53 L CB -0.326 41.399 42.059 -0.555 0.000 1.223 53 L HN 0.329 nan 8.230 nan 0.000 0.446 54 L N 4.493 125.744 121.223 0.046 0.000 2.416 54 L HA 0.081 4.382 4.340 -0.065 0.000 0.272 54 L C 0.241 177.230 176.870 0.199 0.000 1.161 54 L CA -0.313 54.496 54.840 -0.052 0.000 0.845 54 L CB 0.163 41.946 42.059 -0.460 0.000 1.119 54 L HN 0.569 nan 8.230 nan 0.000 0.464 55 H N 4.753 123.983 119.070 0.266 0.000 2.998 55 H HA 0.323 4.848 4.556 -0.053 0.000 0.241 55 H C -0.362 175.089 175.328 0.206 0.000 1.852 55 H CA 0.121 56.358 56.048 0.315 0.000 1.419 55 H CB -0.271 29.666 29.762 0.291 0.000 1.793 55 H HN 0.402 nan 8.280 nan 0.000 0.553 56 L N 5.228 126.408 121.223 -0.072 0.000 2.783 56 L HA 0.290 4.591 4.340 -0.065 0.000 0.265 56 L C -2.325 174.306 176.870 -0.399 0.000 1.398 56 L CA -1.839 52.925 54.840 -0.126 0.000 0.802 56 L CB 0.870 42.934 42.059 0.007 0.000 1.126 56 L HN 0.438 nan 8.230 nan 0.000 0.529 57 P HA 0.073 nan 4.420 nan 0.000 0.265 57 P C 0.957 177.989 177.300 -0.446 0.000 1.193 57 P CA 1.085 63.614 63.100 -0.952 0.000 0.765 57 P CB 1.207 32.372 31.700 -0.893 0.000 0.823 58 G N 1.171 109.757 108.800 -0.356 0.000 2.179 58 G HA2 -0.163 3.759 3.960 -0.065 0.000 0.220 58 G HA3 -0.163 3.759 3.960 -0.065 0.000 0.220 58 G C 0.097 174.922 174.900 -0.126 0.000 0.990 58 G CA 0.265 45.255 45.100 -0.183 0.000 0.646 58 G HN 0.948 nan 8.290 nan 0.000 0.517 59 S N -1.216 114.395 115.700 -0.149 0.000 2.661 59 S HA 0.992 5.423 4.470 -0.065 0.000 0.285 59 S C 0.877 175.407 174.600 -0.116 0.000 1.138 59 S CA 0.617 58.767 58.200 -0.084 0.000 0.855 59 S CB 2.271 65.439 63.200 -0.053 0.000 1.136 59 S HN 2.334 nan 8.310 nan 0.000 0.484 60 G N 1.346 110.091 108.800 -0.093 0.000 2.520 60 G HA2 -0.076 3.845 3.960 -0.065 0.000 0.248 60 G HA3 -0.076 3.845 3.960 -0.065 0.000 0.248 60 G C -0.741 174.165 174.900 0.010 0.000 1.161 60 G CA -0.144 44.836 45.100 -0.200 0.000 0.946 60 G HN 0.989 nan 8.290 nan 0.000 0.565 61 R N -1.058 119.452 120.500 0.016 0.000 2.774 61 R HA 0.613 4.914 4.340 -0.065 0.000 0.272 61 R C -0.349 175.998 176.300 0.077 0.000 1.000 61 R CA -1.066 55.074 56.100 0.067 0.000 0.906 61 R CB 1.367 31.727 30.300 0.100 0.000 1.227 61 R HN 0.483 nan 8.270 nan 0.000 0.468 62 L N 1.682 122.951 121.223 0.077 0.000 2.455 62 L HA 0.201 4.502 4.340 -0.065 0.000 0.272 62 L C -0.211 176.730 176.870 0.120 0.000 1.174 62 L CA -0.286 54.607 54.840 0.089 0.000 0.869 62 L CB 0.493 42.591 42.059 0.065 0.000 1.130 62 L HN 0.223 nan 8.230 nan 0.000 0.474 63 V N 3.267 123.270 119.914 0.148 0.000 2.398 63 V HA 0.211 4.293 4.120 -0.065 0.000 0.286 63 V C 0.211 176.496 176.094 0.318 0.000 1.026 63 V CA -0.888 61.540 62.300 0.213 0.000 0.868 63 V CB 1.596 33.535 31.823 0.193 0.000 0.982 63 V HN 0.625 nan 8.190 nan 0.000 0.443 64 E N 3.088 123.456 120.200 0.280 0.000 2.354 64 E HA 0.609 4.920 4.350 -0.065 0.000 0.269 64 E C 0.395 177.170 176.600 0.292 0.000 1.036 64 E CA 0.194 56.764 56.400 0.283 0.000 0.876 64 E CB 1.817 31.628 29.700 0.184 0.000 1.009 64 E HN 0.915 nan 8.360 nan 0.000 0.416 65 G N 1.505 110.460 108.800 0.258 0.000 2.494 65 G HA2 0.388 4.309 3.960 -0.065 0.000 0.308 65 G HA3 0.388 4.309 3.960 -0.065 0.000 0.308 65 G C -1.366 173.535 174.900 0.001 0.000 1.263 65 G CA -0.702 44.315 45.100 -0.138 0.000 0.840 65 G HN 0.351 nan 8.290 nan 0.000 0.479 66 E N -0.856 119.257 120.200 -0.145 0.000 2.272 66 E HA 0.536 4.847 4.350 -0.065 0.000 0.269 66 E C -1.151 175.434 176.600 -0.025 0.000 0.877 66 E CA -0.763 55.651 56.400 0.023 0.000 0.755 66 E CB 3.124 32.966 29.700 0.237 0.000 1.192 66 E HN 0.257 nan 8.360 nan 0.000 0.422 67 V N 3.356 123.159 119.914 -0.185 0.000 2.407 67 V HA 0.298 4.379 4.120 -0.065 0.000 0.278 67 V C -0.993 174.835 176.094 -0.442 0.000 1.037 67 V CA -0.485 61.739 62.300 -0.126 0.000 0.900 67 V CB 0.044 31.806 31.823 -0.101 0.000 0.983 67 V HN 0.574 nan 8.190 nan 0.000 0.459 68 Y N 2.173 122.447 120.300 -0.044 0.000 2.429 68 Y HA 0.690 5.199 4.550 -0.068 0.000 0.342 68 Y C 0.463 176.367 175.900 0.006 0.000 1.004 68 Y CA -0.745 57.344 58.100 -0.019 0.000 1.075 68 Y CB 1.905 40.388 38.460 0.038 0.000 1.214 68 Y HN 0.671 nan 8.280 nan 0.000 0.455 69 A N 3.095 125.988 122.820 0.123 0.000 2.309 69 A HA 0.630 4.911 4.320 -0.065 0.000 0.290 69 A C -0.574 177.090 177.584 0.133 0.000 1.206 69 A CA -0.485 51.613 52.037 0.102 0.000 0.850 69 A CB -0.331 18.700 19.000 0.051 0.000 1.118 69 A HN 0.692 nan 8.150 nan 0.000 0.523 70 V N 1.391 121.382 119.914 0.128 0.000 2.769 70 V HA 0.714 4.796 4.120 -0.065 0.000 0.312 70 V C -0.286 175.862 176.094 0.090 0.000 1.061 70 V CA -0.916 61.449 62.300 0.109 0.000 0.931 70 V CB 1.772 33.665 31.823 0.116 0.000 1.010 70 V HN 0.902 nan 8.190 nan 0.000 0.433 71 D N 2.263 122.703 120.400 0.068 0.000 2.433 71 D HA 0.196 4.797 4.640 -0.065 0.000 0.255 71 D C 0.720 177.055 176.300 0.059 0.000 1.226 71 D CA -0.279 53.756 54.000 0.058 0.000 1.015 71 D CB 0.950 41.775 40.800 0.042 0.000 1.091 71 D HN 0.543 nan 8.370 nan 0.000 0.527 72 E N -0.002 120.229 120.200 0.050 0.000 2.150 72 E HA -0.119 4.192 4.350 -0.065 0.000 0.193 72 E C 2.096 178.724 176.600 0.047 0.000 0.985 72 E CA 0.712 57.139 56.400 0.044 0.000 0.814 72 E CB -0.141 29.581 29.700 0.037 0.000 0.752 72 E HN 0.482 nan 8.360 nan 0.000 0.466 73 R N 0.086 120.615 120.500 0.049 0.000 2.073 73 R HA -0.111 4.190 4.340 -0.065 0.000 0.234 73 R C 2.362 178.718 176.300 0.094 0.000 1.134 73 R CA 1.737 57.874 56.100 0.062 0.000 0.952 73 R CB -0.326 30.001 30.300 0.046 0.000 0.850 73 R HN 0.095 nan 8.270 nan 0.000 0.433 74 M N 0.528 120.175 119.600 0.080 0.000 2.175 74 M HA -0.070 4.371 4.480 -0.065 0.000 0.264 74 M C 1.861 178.238 176.300 0.129 0.000 1.063 74 M CA 1.403 56.764 55.300 0.103 0.000 1.119 74 M CB -0.222 32.409 32.600 0.053 0.000 1.377 74 M HN 0.101 nan 8.290 nan 0.000 0.415 75 L N 0.088 121.363 121.223 0.087 0.000 2.046 75 L HA -0.132 4.170 4.340 -0.065 0.000 0.208 75 L C 2.343 179.242 176.870 0.049 0.000 1.077 75 L CA 1.893 56.770 54.840 0.062 0.000 0.747 75 L CB -0.620 41.442 42.059 0.004 0.000 0.896 75 L HN 0.297 nan 8.230 nan 0.000 0.432 76 R N -1.795 118.734 120.500 0.049 0.000 2.092 76 R HA -0.191 4.111 4.340 -0.065 0.000 0.231 76 R C 2.259 178.571 176.300 0.021 0.000 1.119 76 R CA 1.669 57.787 56.100 0.030 0.000 0.970 76 R CB -0.629 29.694 30.300 0.039 0.000 0.864 76 R HN 0.363 nan 8.270 nan 0.000 0.440 77 F N 1.637 121.554 119.950 -0.055 0.000 2.069 77 F HA -0.197 4.292 4.527 -0.064 0.000 0.298 77 F C 1.897 177.630 175.800 -0.112 0.000 1.113 77 F CA 1.537 59.468 58.000 -0.114 0.000 1.214 77 F CB -0.307 38.578 39.000 -0.192 0.000 0.978 77 F HN -0.108 nan 8.300 nan 0.000 0.474 78 L N -0.024 121.106 121.223 -0.156 0.000 2.131 78 L HA -0.212 4.089 4.340 -0.065 0.000 0.210 78 L C 2.105 178.779 176.870 -0.326 0.000 1.092 78 L CA 1.265 55.945 54.840 -0.267 0.000 0.759 78 L CB -0.876 41.154 42.059 -0.048 0.000 0.903 78 L HN 0.114 nan 8.230 nan 0.000 0.435 79 D N 0.146 120.479 120.400 -0.111 0.000 2.123 79 D HA -0.194 4.407 4.640 -0.065 0.000 0.196 79 D C 1.781 177.989 176.300 -0.153 0.000 0.992 79 D CA 1.299 55.273 54.000 -0.042 0.000 0.833 79 D CB -0.145 40.672 40.800 0.028 0.000 0.954 79 D HN 0.286 nan 8.370 nan 0.000 0.455 80 D N -0.727 119.538 120.400 -0.225 0.000 2.194 80 D HA -0.083 4.518 4.640 -0.065 0.000 0.204 80 D C 1.792 177.897 176.300 -0.325 0.000 0.964 80 D CA 0.110 53.966 54.000 -0.241 0.000 0.846 80 D CB -0.411 40.256 40.800 -0.222 0.000 0.962 80 D HN 0.172 nan 8.370 nan 0.000 0.490 81 F N 1.981 121.524 119.950 -0.679 0.000 2.161 81 F HA -0.170 4.315 4.527 -0.069 0.000 0.300 81 F C 1.754 177.302 175.800 -0.421 0.000 1.089 81 F CA 1.269 58.886 58.000 -0.638 0.000 1.282 81 F CB 0.280 38.780 39.000 -0.834 0.000 1.010 81 F HN -0.170 nan 8.300 nan 0.000 0.485 82 E N 0.056 120.019 120.200 -0.395 0.000 2.465 82 E HA 0.064 4.375 4.350 -0.065 0.000 0.191 82 E C 0.594 177.168 176.600 -0.044 0.000 1.053 82 E CA 0.604 56.788 56.400 -0.360 0.000 0.869 82 E CB 0.005 29.263 29.700 -0.737 0.000 0.977 82 E HN 0.279 nan 8.360 nan 0.000 0.483 83 S N 0.352 115.995 115.700 -0.094 0.000 3.631 83 S HA -0.174 4.257 4.470 -0.065 0.000 0.366 83 S C 0.330 174.973 174.600 0.072 0.000 0.993 83 S CA 0.380 58.576 58.200 -0.007 0.000 1.167 83 S CB -2.171 61.046 63.200 0.029 0.000 0.909 83 S HN 0.356 nan 8.310 nan 0.000 0.478 84 C N 2.463 121.802 119.300 0.065 0.000 2.539 84 C HA 0.401 4.822 4.460 -0.065 0.000 0.392 84 C C 0.325 175.353 174.990 0.063 0.000 1.269 84 C CA -0.989 58.099 59.018 0.116 0.000 2.250 84 C CB 0.358 28.189 27.740 0.152 0.000 2.584 84 C HN 0.523 nan 8.230 nan 0.000 0.589 85 P HA 0.111 nan 4.420 nan 0.000 0.261 85 P C 0.878 178.225 177.300 0.079 0.000 1.268 85 P CA 0.498 63.649 63.100 0.086 0.000 0.833 85 P CB 0.107 31.840 31.700 0.055 0.000 1.231 86 A N 0.232 123.088 122.820 0.061 0.000 1.930 86 A HA -0.033 4.248 4.320 -0.065 0.000 0.217 86 A C 2.132 179.743 177.584 0.044 0.000 1.175 86 A CA 1.108 53.167 52.037 0.038 0.000 0.627 86 A CB -0.856 18.158 19.000 0.023 0.000 0.815 86 A HN 0.189 nan 8.150 nan 0.000 0.443 87 L N -3.195 118.084 121.223 0.093 0.000 2.453 87 L HA 0.244 4.545 4.340 -0.065 0.000 0.190 87 L C 0.459 177.386 176.870 0.095 0.000 1.093 87 L CA 0.060 54.950 54.840 0.083 0.000 0.834 87 L CB -0.129 42.027 42.059 0.161 0.000 1.090 87 L HN 0.363 nan 8.230 nan 0.000 0.489 88 Y N -0.349 120.093 120.300 0.236 0.000 2.568 88 Y HA 0.467 4.969 4.550 -0.081 0.000 0.327 88 Y C -0.414 175.622 175.900 0.227 0.000 1.163 88 Y CA -0.781 57.489 58.100 0.284 0.000 1.219 88 Y CB 1.236 39.892 38.460 0.327 0.000 1.308 88 Y HN 0.005 nan 8.280 nan 0.000 0.503 89 Q N 0.368 120.421 119.800 0.421 0.000 2.394 89 Q HA 0.436 4.737 4.340 -0.065 0.000 0.273 89 Q C -1.125 175.023 176.000 0.247 0.000 1.089 89 Q CA -1.010 54.951 55.803 0.264 0.000 0.812 89 Q CB 2.159 30.982 28.738 0.141 0.000 1.353 89 Q HN 0.459 nan 8.270 nan 0.000 0.438 90 R N 1.173 121.745 120.500 0.119 0.000 2.242 90 R HA 0.439 4.740 4.340 -0.065 0.000 0.334 90 R C -0.570 175.739 176.300 0.015 0.000 1.071 90 R CA 0.222 56.257 56.100 -0.107 0.000 0.922 90 R CB 0.142 30.282 30.300 -0.268 0.000 1.023 90 R HN 0.863 nan 8.270 nan 0.000 0.458 91 T N 0.164 114.766 114.554 0.081 0.000 2.841 91 T HA 0.625 4.936 4.350 -0.065 0.000 0.276 91 T C 0.011 174.839 174.700 0.214 0.000 1.003 91 T CA -0.677 61.516 62.100 0.155 0.000 0.995 91 T CB 1.477 70.447 68.868 0.170 0.000 1.260 91 T HN 0.322 nan 8.240 nan 0.000 0.581 92 V N -0.280 119.736 119.914 0.171 0.000 2.815 92 V HA 0.940 5.021 4.120 -0.065 0.000 0.314 92 V C -0.562 175.576 176.094 0.074 0.000 1.064 92 V CA -1.154 61.187 62.300 0.067 0.000 0.952 92 V CB 0.907 32.709 31.823 -0.035 0.000 1.020 92 V HN 1.296 nan 8.190 nan 0.000 0.439 93 L N 0.521 121.741 121.223 -0.004 0.000 2.720 93 L HA 0.780 5.082 4.340 -0.065 0.000 0.261 93 L C -0.924 175.893 176.870 -0.088 0.000 1.046 93 L CA -1.120 53.717 54.840 -0.006 0.000 0.886 93 L CB 2.508 44.565 42.059 -0.004 0.000 1.493 93 L HN 0.678 nan 8.230 nan 0.000 0.407 94 R N 0.770 121.221 120.500 -0.082 0.000 2.407 94 R HA 0.777 5.079 4.340 -0.065 0.000 0.303 94 R C -1.199 174.998 176.300 -0.171 0.000 0.981 94 R CA -0.534 55.499 56.100 -0.112 0.000 0.905 94 R CB 2.149 32.406 30.300 -0.071 0.000 1.099 94 R HN 0.528 nan 8.270 nan 0.000 0.459 95 V N 3.076 122.871 119.914 -0.198 0.000 2.555 95 V HA 0.249 4.330 4.120 -0.065 0.000 0.302 95 V C -0.289 175.723 176.094 -0.136 0.000 1.038 95 V CA -0.827 61.319 62.300 -0.256 0.000 0.887 95 V CB 1.749 33.361 31.823 -0.352 0.000 0.991 95 V HN 0.690 nan 8.190 nan 0.000 0.434 96 Q N 3.327 123.066 119.800 -0.102 0.000 2.288 96 Q HA 0.479 4.781 4.340 -0.065 0.000 0.258 96 Q C -1.034 174.950 176.000 -0.026 0.000 0.957 96 Q CA -0.432 55.342 55.803 -0.049 0.000 0.919 96 Q CB 0.928 29.650 28.738 -0.028 0.000 1.185 96 Q HN 0.652 nan 8.270 nan 0.000 0.408 97 L N 5.198 126.408 121.223 -0.023 0.000 2.367 97 L HA 0.246 4.548 4.340 -0.065 0.000 0.275 97 L C -0.418 176.456 176.870 0.006 0.000 1.129 97 L CA -0.231 54.602 54.840 -0.011 0.000 0.839 97 L CB 0.437 42.482 42.059 -0.023 0.000 1.133 97 L HN 0.522 nan 8.230 nan 0.000 0.453 98 L N 3.636 124.874 121.223 0.024 0.000 2.276 98 L HA 0.509 4.810 4.340 -0.065 0.000 0.286 98 L C 0.480 177.371 176.870 0.035 0.000 1.024 98 L CA -0.197 54.664 54.840 0.035 0.000 0.826 98 L CB 1.201 43.293 42.059 0.054 0.000 1.211 98 L HN 0.780 nan 8.230 nan 0.000 0.422 107 E N 2.182 122.381 120.200 -0.001 0.000 2.373 107 E HA 0.454 4.765 4.350 -0.065 0.000 0.251 107 E C -2.507 174.091 176.600 -0.002 0.000 0.923 107 E CA -1.367 55.032 56.400 -0.002 0.000 0.798 107 E CB 1.849 31.548 29.700 -0.001 0.000 1.303 107 E HN 0.344 nan 8.360 nan 0.000 0.412 108 P HA 0.232 nan 4.420 nan 0.000 0.272 108 P C -2.506 174.792 177.300 -0.004 0.000 1.223 108 P CA -1.099 61.999 63.100 -0.004 0.000 0.784 108 P CB 0.150 31.847 31.700 -0.004 0.000 0.923 109 P HA 0.190 nan 4.420 nan 0.000 0.274 109 P C -0.627 176.670 177.300 -0.006 0.000 1.246 109 P CA -0.418 62.679 63.100 -0.004 0.000 0.795 109 P CB 0.516 32.214 31.700 -0.004 0.000 1.006 110 A N 2.463 125.279 122.820 -0.006 0.000 2.425 110 A HA 0.404 4.686 4.320 -0.065 0.000 0.249 110 A C -1.854 175.724 177.584 -0.011 0.000 1.084 110 A CA -0.956 51.077 52.037 -0.008 0.000 0.781 110 A CB -1.627 17.369 19.000 -0.007 0.000 1.019 110 A HN 0.429 nan 8.150 nan 0.000 0.490 111 P HA 0.098 nan 4.420 nan 0.000 0.266 111 P C 0.728 178.017 177.300 -0.019 0.000 1.193 111 P CA 0.649 63.739 63.100 -0.018 0.000 0.770 111 P CB 0.520 32.207 31.700 -0.021 0.000 0.836 112 T N -1.986 112.556 114.554 -0.021 0.000 3.091 112 T HA 0.591 4.902 4.350 -0.065 0.000 0.277 112 T C 0.210 174.892 174.700 -0.030 0.000 0.996 112 T CA -0.272 61.815 62.100 -0.021 0.000 0.897 112 T CB 0.145 69.004 68.868 -0.015 0.000 1.109 112 T HN 0.449 nan 8.240 nan 0.000 0.534 113 A N 0.559 123.357 122.820 -0.036 0.000 2.435 113 A HA 0.889 5.170 4.320 -0.065 0.000 0.304 113 A C -1.259 176.291 177.584 -0.056 0.000 1.064 113 A CA -0.878 51.129 52.037 -0.049 0.000 0.727 113 A CB 2.338 21.310 19.000 -0.046 0.000 1.284 113 A HN 0.576 nan 8.150 nan 0.000 0.415 114 V N 1.564 121.434 119.914 -0.073 0.000 2.851 114 V HA 0.406 4.487 4.120 -0.065 0.000 0.307 114 V C -0.520 175.513 176.094 -0.101 0.000 1.129 114 V CA -0.500 61.753 62.300 -0.079 0.000 0.932 114 V CB 1.896 33.676 31.823 -0.072 0.000 1.024 114 V HN 1.110 nan 8.190 nan 0.000 0.426 115 Q N 4.137 123.871 119.800 -0.110 0.000 2.332 115 Q HA 0.444 4.746 4.340 -0.065 0.000 0.263 115 Q C -1.053 174.840 176.000 -0.178 0.000 0.979 115 Q CA -0.040 55.676 55.803 -0.145 0.000 0.885 115 Q CB 0.900 29.544 28.738 -0.157 0.000 1.218 115 Q HN 0.878 nan 8.270 nan 0.000 0.405 116 C N 3.490 122.680 119.300 -0.183 0.000 2.889 116 C HA 0.541 4.962 4.460 -0.065 0.000 0.307 116 C C -0.797 174.068 174.990 -0.208 0.000 1.251 116 C CA -1.006 57.916 59.018 -0.160 0.000 1.593 116 C CB 0.935 28.684 27.740 0.014 0.000 2.104 116 C HN 0.817 nan 8.230 nan 0.000 0.476 117 F N 1.151 121.100 119.950 -0.001 0.000 2.450 117 F HA 0.575 5.060 4.527 -0.071 0.000 0.339 117 F C 0.601 176.372 175.800 -0.048 0.000 1.146 117 F CA 0.083 58.047 58.000 -0.060 0.000 1.267 117 F CB 0.463 39.393 39.000 -0.117 0.000 1.178 117 F HN 0.298 nan 8.300 nan 0.000 0.585 118 V N 2.414 122.384 119.914 0.092 0.000 3.147 118 V HA 0.446 4.527 4.120 -0.065 0.000 0.306 118 V C -1.812 174.205 176.094 -0.128 0.000 1.209 118 V CA -0.922 61.422 62.300 0.073 0.000 1.023 118 V CB 2.212 34.163 31.823 0.213 0.000 1.059 118 V HN 0.476 nan 8.190 nan 0.000 0.435 119 Y N 3.902 124.352 120.300 0.250 0.000 2.434 119 Y HA 0.643 5.149 4.550 -0.074 0.000 0.341 119 Y C 0.783 176.935 175.900 0.420 0.000 0.965 119 Y CA -0.022 58.202 58.100 0.207 0.000 1.205 119 Y CB 1.438 39.822 38.460 -0.126 0.000 1.121 119 Y HN 0.724 nan 8.280 nan 0.000 0.507 120 S N 3.607 119.624 115.700 0.527 0.000 2.726 120 S HA 0.779 5.210 4.470 -0.065 0.000 0.308 120 S C -0.796 174.133 174.600 0.549 0.000 1.115 120 S CA -1.201 57.311 58.200 0.520 0.000 0.965 120 S CB 2.479 65.959 63.200 0.468 0.000 1.145 120 S HN 0.669 nan 8.310 nan 0.000 0.532 121 R N -0.470 120.301 120.500 0.452 0.000 2.502 121 R HA 0.661 4.962 4.340 -0.065 0.000 0.300 121 R C 0.335 176.885 176.300 0.416 0.000 0.984 121 R CA -0.390 55.917 56.100 0.344 0.000 0.882 121 R CB 1.307 31.748 30.300 0.235 0.000 1.180 121 R HN 0.838 nan 8.270 nan 0.000 0.444 122 A N 2.702 125.703 122.820 0.301 0.000 1.984 122 A HA 0.152 4.433 4.320 -0.065 0.000 0.214 122 A C 0.224 177.874 177.584 0.111 0.000 1.173 122 A CA 0.832 53.029 52.037 0.266 0.000 0.673 122 A CB 0.393 19.446 19.000 0.088 0.000 0.830 122 A HN 0.590 nan 8.150 nan 0.000 0.453 123 T N 1.192 115.750 114.554 0.005 0.000 2.791 123 T HA 0.598 4.909 4.350 -0.065 0.000 0.288 123 T C -0.951 173.590 174.700 -0.265 0.000 0.999 123 T CA -0.233 61.704 62.100 -0.272 0.000 0.952 123 T CB 0.440 69.196 68.868 -0.185 0.000 0.938 123 T HN 0.388 nan 8.240 nan 0.000 0.444 124 F N 0.838 120.600 119.950 -0.315 0.000 2.686 124 F HA 0.698 5.290 4.527 0.108 0.000 0.311 124 F C -3.186 172.236 175.800 -0.629 0.000 1.128 124 F CA -3.256 54.385 58.000 -0.598 0.000 0.946 124 F CB -0.190 38.517 39.000 -0.487 0.000 1.336 124 F HN 0.149 nan 8.300 nan 0.000 0.457 125 P HA 0.165 nan 4.420 nan 0.000 0.260 125 P C -2.213 174.948 177.300 -0.232 0.000 1.185 125 P CA -0.607 62.123 63.100 -0.615 0.000 0.763 125 P CB 0.434 31.574 31.700 -0.934 0.000 0.776 126 P HA -0.185 nan 4.420 nan 0.000 0.218 126 P C 1.384 178.796 177.300 0.186 0.000 1.149 126 P CA 1.191 64.317 63.100 0.043 0.000 0.817 126 P CB -0.118 31.558 31.700 -0.040 0.000 0.785 127 E N -1.126 119.158 120.200 0.140 0.000 2.265 127 E HA -0.201 4.110 4.350 -0.065 0.000 0.196 127 E C 1.336 178.143 176.600 0.343 0.000 0.996 127 E CA 1.026 57.547 56.400 0.202 0.000 0.832 127 E CB -1.296 28.502 29.700 0.162 0.000 0.756 127 E HN 0.294 nan 8.360 nan 0.000 0.491 128 W N 1.846 123.221 121.300 0.125 0.000 2.364 128 W HA 0.072 4.663 4.660 -0.117 0.000 0.281 128 W C 2.604 179.173 176.519 0.084 0.000 1.219 128 W CA 1.018 58.413 57.345 0.083 0.000 1.220 128 W CB -0.997 28.472 29.460 0.014 0.000 1.127 128 W HN 0.247 nan 8.180 nan 0.000 0.556 129 A N -0.440 122.593 122.820 0.355 0.000 2.121 129 A HA -0.154 4.127 4.320 -0.065 0.000 0.218 129 A C 1.858 179.631 177.584 0.314 0.000 1.154 129 A CA 1.094 53.302 52.037 0.285 0.000 0.679 129 A CB -0.305 18.871 19.000 0.293 0.000 0.795 129 A HN 0.237 nan 8.150 nan 0.000 0.458 130 Q N -0.572 119.361 119.800 0.222 0.000 2.319 130 Q HA 0.277 4.578 4.340 -0.065 0.000 0.202 130 Q C 0.248 176.277 176.000 0.048 0.000 0.896 130 Q CA -0.049 55.820 55.803 0.111 0.000 0.942 130 Q CB 0.034 28.826 28.738 0.089 0.000 1.083 130 Q HN 0.608 nan 8.270 nan 0.000 0.510 131 L N 1.902 123.189 121.223 0.108 0.000 2.479 131 L HA 0.080 4.381 4.340 -0.065 0.000 0.270 131 L C -1.894 174.980 176.870 0.006 0.000 1.236 131 L CA -1.580 53.298 54.840 0.064 0.000 0.823 131 L CB -0.400 41.703 42.059 0.074 0.000 1.098 131 L HN -0.134 nan 8.230 nan 0.000 0.500 132 P HA 0.001 nan 4.420 nan 0.000 0.265 132 P C -1.160 176.136 177.300 -0.006 0.000 1.193 132 P CA 0.361 63.398 63.100 -0.105 0.000 0.765 132 P CB 0.187 31.825 31.700 -0.103 0.000 0.823 133 H N 1.751 120.764 119.070 -0.096 0.000 2.527 133 H HA 0.265 4.849 4.556 0.046 0.000 0.321 133 H C 0.371 175.603 175.328 -0.160 0.000 1.087 133 H CA -0.577 55.450 56.048 -0.036 0.000 1.337 133 H CB 0.645 30.413 29.762 0.010 0.000 1.440 133 H HN 0.508 nan 8.280 nan 0.000 0.490 134 H N 2.413 121.598 119.070 0.192 0.000 2.457 134 H HA -0.009 4.496 4.556 -0.084 0.000 0.335 134 H C 0.136 175.549 175.328 0.141 0.000 1.115 134 H CA -0.631 55.510 56.048 0.156 0.000 1.219 134 H CB 1.919 31.781 29.762 0.167 0.000 1.471 134 H HN 0.840 nan 8.280 nan 0.000 0.491 135 D N 0.926 121.454 120.400 0.213 0.000 2.271 135 D HA -0.065 4.536 4.640 -0.065 0.000 0.206 135 D C 0.458 176.882 176.300 0.206 0.000 0.967 135 D CA 0.203 54.312 54.000 0.181 0.000 0.867 135 D CB 0.491 41.370 40.800 0.131 0.000 0.960 135 D HN 0.194 nan 8.370 nan 0.000 0.509 136 S N -0.683 115.156 115.700 0.231 0.000 2.776 136 S HA 0.283 4.714 4.470 -0.065 0.000 0.284 136 S C -1.631 173.112 174.600 0.239 0.000 1.160 136 S CA -0.870 57.457 58.200 0.211 0.000 1.051 136 S CB 0.101 63.388 63.200 0.145 0.000 1.037 136 S HN 0.210 nan 8.310 nan 0.000 0.485 137 Y N 3.986 124.363 120.300 0.127 0.000 2.359 137 Y HA 0.542 5.056 4.550 -0.060 0.000 0.330 137 Y C -0.172 175.768 175.900 0.067 0.000 1.143 137 Y CA 0.227 58.362 58.100 0.058 0.000 1.318 137 Y CB 0.764 39.224 38.460 0.001 0.000 1.234 137 Y HN 0.622 nan 8.280 nan 0.000 0.522 138 D N 3.404 123.326 120.400 -0.797 0.000 2.890 138 D HA 0.104 4.705 4.640 -0.065 0.000 0.233 138 D C 0.311 176.171 176.300 -0.734 0.000 1.306 138 D CA -0.180 53.419 54.000 -0.669 0.000 0.929 138 D CB 2.130 42.789 40.800 -0.236 0.000 1.512 138 D HN 0.593 nan 8.370 nan 0.000 0.568 139 S N 2.631 117.935 115.700 -0.661 0.000 2.387 139 S HA -0.165 4.266 4.470 -0.065 0.000 0.230 139 S C 0.984 175.563 174.600 -0.036 0.000 1.035 139 S CA 1.237 59.350 58.200 -0.145 0.000 1.014 139 S CB 0.025 63.268 63.200 0.071 0.000 0.836 139 S HN 0.500 nan 8.310 nan 0.000 0.466 140 E N 1.174 121.304 120.200 -0.116 0.000 2.368 140 E HA 0.225 4.536 4.350 -0.065 0.000 0.188 140 E C 0.764 177.239 176.600 -0.208 0.000 1.061 140 E CA -0.006 56.322 56.400 -0.119 0.000 0.933 140 E CB 0.034 29.689 29.700 -0.075 0.000 1.091 140 E HN 0.539 nan 8.360 nan 0.000 0.458 141 G N 1.818 110.417 108.800 -0.336 0.000 2.588 141 G HA2 0.147 4.068 3.960 -0.065 0.000 0.278 141 G HA3 0.147 4.068 3.960 -0.065 0.000 0.278 141 G C -1.631 172.922 174.900 -0.579 0.000 1.307 141 G CA -0.889 43.977 45.100 -0.390 0.000 1.016 141 G HN -0.083 nan 8.290 nan 0.000 0.503 142 P HA -0.039 nan 4.420 nan 0.000 0.225 142 P C 1.115 178.303 177.300 -0.187 0.000 1.148 142 P CA 1.272 64.255 63.100 -0.195 0.000 0.779 142 P CB -0.033 31.630 31.700 -0.062 0.000 0.780 143 H N -2.281 116.821 119.070 0.053 0.000 2.457 143 H HA 0.160 4.682 4.556 -0.056 0.000 0.294 143 H C 1.628 176.986 175.328 0.050 0.000 1.064 143 H CA 1.024 57.113 56.048 0.069 0.000 1.330 143 H CB -1.170 28.678 29.762 0.142 0.000 1.395 143 H HN 0.139 nan 8.280 nan 0.000 0.541 144 G N 0.237 108.934 108.800 -0.172 0.000 2.179 144 G HA2 -0.287 3.635 3.960 -0.065 0.000 0.260 144 G HA3 -0.287 3.635 3.960 -0.065 0.000 0.260 144 G C 0.246 175.241 174.900 0.158 0.000 0.977 144 G CA 0.285 45.385 45.100 -0.001 0.000 0.641 144 G HN 0.442 nan 8.290 nan 0.000 0.533 145 L N 1.990 123.492 121.223 0.464 0.000 2.423 145 L HA 0.338 4.639 4.340 -0.065 0.000 0.249 145 L C 1.233 178.273 176.870 0.283 0.000 1.276 145 L CA -0.614 54.413 54.840 0.311 0.000 1.199 145 L CB 0.036 42.225 42.059 0.217 0.000 1.407 145 L HN 0.149 nan 8.230 nan 0.000 0.410 146 R N 0.602 121.217 120.500 0.192 0.000 2.590 146 R HA 0.033 4.334 4.340 -0.065 0.000 0.274 146 R C -0.240 176.186 176.300 0.211 0.000 1.061 146 R CA -0.516 55.693 56.100 0.182 0.000 1.081 146 R CB 0.457 30.820 30.300 0.105 0.000 0.984 146 R HN 0.211 nan 8.270 nan 0.000 0.448 147 Y N 2.664 123.039 120.300 0.125 0.000 2.717 147 Y HA -0.120 4.391 4.550 -0.065 0.000 0.330 147 Y C -0.067 175.887 175.900 0.090 0.000 1.217 147 Y CA 0.201 58.368 58.100 0.112 0.000 1.506 147 Y CB 0.288 38.825 38.460 0.128 0.000 1.268 147 Y HN 0.559 nan 8.280 nan 0.000 0.561 148 N N 7.864 126.333 118.700 -0.385 0.000 2.750 148 N HA 0.329 5.030 4.740 -0.065 0.000 0.253 148 N C -2.564 172.770 175.510 -0.293 0.000 1.408 148 N CA -1.999 50.908 53.050 -0.238 0.000 0.780 148 N CB 0.950 39.419 38.487 -0.030 0.000 1.191 148 N HN 0.337 nan 8.380 nan 0.000 0.511 149 P HA -0.012 nan 4.420 nan 0.000 0.237 149 P C 0.291 177.466 177.300 -0.208 0.000 1.178 149 P CA 0.508 63.313 63.100 -0.490 0.000 0.766 149 P CB 0.491 31.916 31.700 -0.458 0.000 0.876 150 R N 0.000 120.458 120.500 -0.070 0.000 2.786 150 R HA 0.000 4.301 4.340 -0.065 0.000 0.208 150 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 150 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 150 R HN 0.000 nan 8.270 nan 0.000 0.535