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 1k8a_1_F DATA FIRST_RESID 10 DATA SEQUENCE FHEMREPRIE KVVVHMGIGH XXXXXANAED ILGEITGQMP VRTKAKRTVG DATA SEQUENCE EFDIREGDPI GAKVTLRDEM AEEFLQTALP LAELATSQFD DTGNFSFGXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXLD VTVNLVRPGY RVAKRDKASR SIPTKHRLNP DATA SEQUENCE ADAVAFIEST YDVEV 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 10 F HA 0.000 nan 4.527 nan 0.000 0.279 10 F C 0.000 175.867 175.800 0.112 0.000 0.967 10 F CA 0.000 58.067 58.000 0.112 0.000 1.383 10 F CB 0.000 39.071 39.000 0.118 0.000 1.145 11 H N 2.315 120.590 119.070 -1.324 0.000 2.214 11 H HA 0.232 4.788 4.556 -0.000 0.000 0.368 11 H C 1.206 176.322 175.328 -0.354 0.000 2.080 11 H CA 1.057 56.667 56.048 -0.729 0.000 1.389 11 H CB -0.108 29.096 29.762 -0.930 0.000 1.590 11 H HN 0.754 nan 8.280 nan 0.000 0.516 12 E N -1.949 117.919 120.200 -0.554 0.000 5.086 12 E HA -0.223 4.127 4.350 -0.000 0.000 0.187 12 E C 0.927 177.399 176.600 -0.214 0.000 1.056 12 E CA 1.641 57.777 56.400 -0.441 0.000 2.105 12 E CB -0.747 28.554 29.700 -0.665 0.000 1.787 12 E HN 0.564 nan 8.360 nan 0.000 0.445 13 M N -0.466 119.028 119.600 -0.177 0.000 2.356 13 M HA 0.227 4.707 4.480 -0.000 0.000 0.262 13 M C 1.254 177.572 176.300 0.028 0.000 1.097 13 M CA 0.389 55.659 55.300 -0.050 0.000 0.991 13 M CB 0.590 33.176 32.600 -0.025 0.000 1.450 13 M HN 0.076 nan 8.290 nan 0.000 0.495 14 R N 0.789 121.284 120.500 -0.009 0.000 2.453 14 R HA 0.162 4.502 4.340 -0.000 0.000 0.233 14 R C 0.042 176.317 176.300 -0.041 0.000 0.895 14 R CA 0.176 56.287 56.100 0.018 0.000 1.028 14 R CB 0.793 31.157 30.300 0.108 0.000 1.255 14 R HN 0.539 nan 8.270 nan 0.000 0.571 15 E N 2.741 122.913 120.200 -0.048 0.000 2.290 15 E HA 0.248 4.598 4.350 -0.000 0.000 0.277 15 E C -2.362 174.127 176.600 -0.184 0.000 1.035 15 E CA -2.081 54.282 56.400 -0.062 0.000 0.873 15 E CB 0.374 30.074 29.700 -0.001 0.000 1.029 15 E HN -0.166 nan 8.360 nan 0.000 0.419 16 P HA -0.126 nan 4.420 nan 0.000 0.273 16 P C -0.714 176.105 177.300 -0.801 0.000 1.237 16 P CA 0.384 63.127 63.100 -0.595 0.000 0.813 16 P CB 0.348 31.578 31.700 -0.784 0.000 0.930 17 R N -0.761 119.297 120.500 -0.737 0.000 2.687 17 R HA 0.472 4.812 4.340 -0.000 0.000 0.265 17 R C -1.561 174.618 176.300 -0.203 0.000 1.048 17 R CA -0.842 55.007 56.100 -0.418 0.000 0.884 17 R CB 0.390 30.580 30.300 -0.182 0.000 1.258 17 R HN 0.183 nan 8.270 nan 0.000 0.469 18 I N 1.712 122.292 120.570 0.015 0.000 2.352 18 I HA 0.177 4.347 4.170 -0.000 0.000 0.290 18 I C -0.050 176.071 176.117 0.005 0.000 1.036 18 I CA -0.009 61.332 61.300 0.069 0.000 1.336 18 I CB 1.320 39.421 38.000 0.169 0.000 1.407 18 I HN 0.591 nan 8.210 nan 0.000 0.497 19 E N 9.300 129.478 120.200 -0.038 0.000 2.207 19 E HA 0.250 4.600 4.350 -0.000 0.000 0.250 19 E C -1.038 175.535 176.600 -0.045 0.000 0.890 19 E CA -0.706 55.664 56.400 -0.050 0.000 0.749 19 E CB 0.841 30.476 29.700 -0.108 0.000 1.193 19 E HN 0.607 nan 8.360 nan 0.000 0.423 20 K N -0.180 120.202 120.400 -0.029 0.000 7.484 20 K HA -0.139 4.181 4.320 -0.000 0.000 0.590 20 K C -1.855 174.704 176.600 -0.070 0.000 2.588 20 K CA 0.342 56.600 56.287 -0.048 0.000 2.018 20 K CB -0.965 31.506 32.500 -0.050 0.000 2.133 20 K HN 0.160 nan 8.250 nan 0.000 0.239 21 V N 3.178 123.031 119.914 -0.102 0.000 2.482 21 V HA 0.329 4.449 4.120 -0.000 0.000 0.295 21 V C -0.393 175.573 176.094 -0.213 0.000 1.026 21 V CA -0.909 61.304 62.300 -0.145 0.000 0.856 21 V CB 1.849 33.606 31.823 -0.110 0.000 1.001 21 V HN 0.543 nan 8.190 nan 0.000 0.424 22 V N 5.944 125.736 119.914 -0.203 0.000 2.348 22 V HA 0.353 4.473 4.120 -0.000 0.000 0.270 22 V C 0.137 176.106 176.094 -0.209 0.000 1.037 22 V CA -0.526 61.660 62.300 -0.191 0.000 0.872 22 V CB 1.609 33.343 31.823 -0.148 0.000 1.002 22 V HN 0.732 nan 8.190 nan 0.000 0.464 23 V N 3.557 123.330 119.914 -0.235 0.000 2.333 23 V HA 0.660 4.780 4.120 -0.000 0.000 0.274 23 V C -0.319 175.731 176.094 -0.073 0.000 1.028 23 V CA -0.217 61.961 62.300 -0.203 0.000 0.851 23 V CB 1.060 32.684 31.823 -0.332 0.000 1.000 23 V HN 0.991 nan 8.190 nan 0.000 0.456 24 H N 6.033 125.015 119.070 -0.147 0.000 2.806 24 H HA 0.591 5.147 4.556 -0.000 0.000 0.367 24 H C -1.765 173.508 175.328 -0.091 0.000 1.136 24 H CA -1.439 54.542 56.048 -0.111 0.000 1.178 24 H CB 2.302 32.001 29.762 -0.105 0.000 1.718 24 H HN 0.709 nan 8.280 nan 0.000 0.540 25 M N 3.606 122.734 119.600 -0.786 0.000 2.060 25 M HA 0.244 4.724 4.480 -0.000 0.000 0.342 25 M C 0.632 176.445 176.300 -0.811 0.000 1.031 25 M CA -0.713 54.183 55.300 -0.674 0.000 0.981 25 M CB 1.459 33.880 32.600 -0.297 0.000 1.376 25 M HN 0.830 nan 8.290 nan 0.000 0.397 26 G N 5.046 113.319 108.800 -0.879 0.000 2.778 26 G HA2 0.338 4.298 3.960 -0.000 0.000 0.287 26 G HA3 0.338 4.298 3.960 -0.000 0.000 0.287 26 G C 0.243 175.052 174.900 -0.152 0.000 0.747 26 G CA -0.265 44.711 45.100 -0.207 0.000 1.961 26 G HN 0.653 nan 8.290 nan 0.000 0.539 27 I N 0.537 120.992 120.570 -0.191 0.000 3.394 27 I HA 0.374 4.544 4.170 -0.000 0.000 0.264 27 I C 1.542 177.489 176.117 -0.283 0.000 1.184 27 I CA -0.419 60.732 61.300 -0.248 0.000 0.890 27 I CB 0.949 38.778 38.000 -0.286 0.000 1.619 27 I HN 0.303 nan 8.210 nan 0.000 0.820 28 G N -0.055 108.421 108.800 -0.540 0.000 3.993 28 G HA2 0.474 4.434 3.960 -0.000 0.000 0.294 28 G HA3 0.474 4.434 3.960 -0.000 0.000 0.294 28 G C -0.458 174.224 174.900 -0.363 0.000 1.043 28 G CA 0.070 44.949 45.100 -0.368 0.000 0.839 28 G HN 0.863 nan 8.290 nan 0.000 0.516 36 N N 0.379 119.086 118.700 0.012 0.000 2.314 36 N HA -0.215 4.525 4.740 -0.000 0.000 0.191 36 N C 1.452 176.960 175.510 -0.003 0.000 1.007 36 N CA 2.229 55.282 53.050 0.004 0.000 0.883 36 N CB -0.669 37.824 38.487 0.009 0.000 0.969 36 N HN 1.146 nan 8.380 nan 0.000 0.441 37 A N 0.844 123.658 122.820 -0.010 0.000 2.015 37 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 37 A C 2.125 179.693 177.584 -0.028 0.000 1.163 37 A CA 1.111 53.133 52.037 -0.024 0.000 0.646 37 A CB -0.515 18.457 19.000 -0.046 0.000 0.806 37 A HN 0.450 nan 8.150 nan 0.000 0.448 38 E N 0.435 120.620 120.200 -0.025 0.000 2.065 38 E HA -0.248 4.102 4.350 -0.000 0.000 0.201 38 E C 1.411 178.001 176.600 -0.017 0.000 1.016 38 E CA 1.358 57.744 56.400 -0.024 0.000 0.818 38 E CB -0.341 29.347 29.700 -0.019 0.000 0.749 38 E HN 0.608 nan 8.360 nan 0.000 0.453 39 D N 0.943 121.337 120.400 -0.011 0.000 2.204 39 D HA -0.241 4.398 4.640 -0.000 0.000 0.189 39 D C 2.216 178.515 176.300 -0.001 0.000 1.006 39 D CA 1.926 55.923 54.000 -0.005 0.000 0.855 39 D CB -0.597 40.202 40.800 -0.003 0.000 0.946 39 D HN 0.411 nan 8.370 nan 0.000 0.448 40 I N -1.385 119.184 120.570 -0.001 0.000 2.286 40 I HA -0.182 3.988 4.170 -0.000 0.000 0.248 40 I C 2.564 178.689 176.117 0.014 0.000 1.115 40 I CA 1.008 62.313 61.300 0.008 0.000 1.392 40 I CB -0.542 37.461 38.000 0.005 0.000 1.065 40 I HN -0.062 nan 8.210 nan 0.000 0.418 41 L N 1.659 122.881 121.223 -0.002 0.000 2.046 41 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 41 L C 2.880 179.749 176.870 -0.002 0.000 1.077 41 L CA 1.629 56.465 54.840 -0.007 0.000 0.747 41 L CB -1.055 40.981 42.059 -0.038 0.000 0.896 41 L HN 0.437 nan 8.230 nan 0.000 0.432 42 G N -0.382 108.415 108.800 -0.005 0.000 2.442 42 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.219 42 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.219 42 G C 1.407 176.316 174.900 0.015 0.000 1.141 42 G CA 0.764 45.863 45.100 -0.002 0.000 0.763 42 G HN 0.452 nan 8.290 nan 0.000 0.554 43 E N -0.361 119.854 120.200 0.024 0.000 2.122 43 E HA 0.127 4.477 4.350 -0.000 0.000 0.190 43 E C 2.328 178.968 176.600 0.066 0.000 0.977 43 E CA 0.073 56.494 56.400 0.036 0.000 0.820 43 E CB -0.050 29.666 29.700 0.027 0.000 0.770 43 E HN 0.439 nan 8.360 nan 0.000 0.462 44 I N 1.640 122.263 120.570 0.089 0.000 2.454 44 I HA -0.227 3.943 4.170 -0.000 0.000 0.254 44 I C 2.133 178.426 176.117 0.293 0.000 1.156 44 I CA 1.566 62.970 61.300 0.173 0.000 1.433 44 I CB 0.021 38.144 38.000 0.205 0.000 1.082 44 I HN 0.234 nan 8.210 nan 0.000 0.432 45 T N -3.376 111.269 114.554 0.153 0.000 3.156 45 T HA 0.368 4.718 4.350 -0.000 0.000 0.236 45 T C 1.414 176.154 174.700 0.066 0.000 0.978 45 T CA 0.607 62.759 62.100 0.086 0.000 1.240 45 T CB 0.525 69.322 68.868 -0.119 0.000 0.951 45 T HN 0.342 nan 8.240 nan 0.000 0.420 46 G N 1.410 110.227 108.800 0.028 0.000 2.234 46 G HA2 0.031 3.991 3.960 -0.000 0.000 0.153 46 G HA3 0.031 3.991 3.960 -0.000 0.000 0.153 46 G C -0.240 174.660 174.900 0.001 0.000 1.013 46 G CA 0.035 45.148 45.100 0.021 0.000 0.712 46 G HN 1.023 nan 8.290 nan 0.000 0.491 47 Q N -0.346 119.445 119.800 -0.015 0.000 2.435 47 Q HA 0.716 5.056 4.340 -0.000 0.000 0.282 47 Q C -0.020 175.964 176.000 -0.028 0.000 1.020 47 Q CA -1.280 54.510 55.803 -0.021 0.000 0.820 47 Q CB 0.936 29.657 28.738 -0.028 0.000 1.436 47 Q HN 0.167 nan 8.270 nan 0.000 0.395 48 M N 2.239 121.826 119.600 -0.022 0.000 2.226 48 M HA 0.050 4.530 4.480 -0.000 0.000 0.352 48 M C -2.033 174.249 176.300 -0.031 0.000 1.226 48 M CA -0.304 54.983 55.300 -0.023 0.000 0.943 48 M CB -0.390 32.199 32.600 -0.018 0.000 1.805 48 M HN 0.508 nan 8.290 nan 0.000 0.465 49 P HA 0.441 nan 4.420 nan 0.000 0.280 49 P C -1.136 176.149 177.300 -0.026 0.000 1.272 49 P CA -0.639 62.441 63.100 -0.033 0.000 0.819 49 P CB 0.965 32.645 31.700 -0.032 0.000 1.122 50 V N 1.824 121.724 119.914 -0.023 0.000 2.604 50 V HA 0.339 4.459 4.120 -0.000 0.000 0.305 50 V C 0.344 176.432 176.094 -0.010 0.000 1.043 50 V CA -0.911 61.378 62.300 -0.018 0.000 0.888 50 V CB 1.767 33.577 31.823 -0.021 0.000 0.995 50 V HN 0.470 nan 8.190 nan 0.000 0.429 51 R N 2.188 122.682 120.500 -0.010 0.000 2.811 51 R HA 0.217 4.557 4.340 -0.000 0.000 0.265 51 R C -0.139 176.161 176.300 0.000 0.000 1.026 51 R CA 0.142 56.238 56.100 -0.006 0.000 1.142 51 R CB 0.042 30.337 30.300 -0.008 0.000 1.027 51 R HN 0.670 nan 8.270 nan 0.000 0.465 52 T N 3.355 117.913 114.554 0.006 0.000 3.150 52 T HA 0.221 4.571 4.350 -0.000 0.000 0.383 52 T C 0.036 174.737 174.700 0.001 0.000 1.313 52 T CA -0.614 61.494 62.100 0.012 0.000 1.235 52 T CB 0.717 69.618 68.868 0.055 0.000 1.088 52 T HN 0.216 nan 8.240 nan 0.000 0.556 53 K N 1.625 122.021 120.400 -0.006 0.000 2.230 53 K HA 0.657 4.977 4.320 -0.000 0.000 0.253 53 K C 0.235 176.830 176.600 -0.008 0.000 1.008 53 K CA -0.450 55.833 56.287 -0.008 0.000 0.910 53 K CB 0.580 33.075 32.500 -0.009 0.000 0.994 53 K HN 0.563 nan 8.250 nan 0.000 0.495 54 A N 1.588 124.405 122.820 -0.006 0.000 2.386 54 A HA 0.507 4.827 4.320 -0.000 0.000 0.308 54 A C -1.024 176.558 177.584 -0.003 0.000 1.128 54 A CA -0.802 51.233 52.037 -0.004 0.000 0.789 54 A CB 1.098 20.098 19.000 -0.000 0.000 1.325 54 A HN 0.611 nan 8.150 nan 0.000 0.437 55 K N 0.753 121.151 120.400 -0.003 0.000 2.208 55 K HA 0.714 5.034 4.320 -0.000 0.000 0.247 55 K C -0.947 175.656 176.600 0.005 0.000 0.953 55 K CA -0.674 55.612 56.287 -0.001 0.000 0.837 55 K CB 1.634 34.131 32.500 -0.005 0.000 1.131 55 K HN 0.788 nan 8.250 nan 0.000 0.431 56 R N -0.213 120.291 120.500 0.008 0.000 0.993 56 R HA -0.115 4.225 4.340 -0.000 0.000 0.431 56 R C -1.046 175.266 176.300 0.021 0.000 1.365 56 R CA 0.290 56.397 56.100 0.013 0.000 1.251 56 R CB -0.945 29.362 30.300 0.011 0.000 3.538 56 R HN 0.660 nan 8.270 nan 0.000 0.512 57 T N 2.596 117.165 114.554 0.025 0.000 2.771 57 T HA 0.557 4.907 4.350 -0.000 0.000 0.291 57 T C -0.163 174.561 174.700 0.039 0.000 0.954 57 T CA -0.508 61.614 62.100 0.037 0.000 1.045 57 T CB 1.194 70.084 68.868 0.037 0.000 0.917 57 T HN 0.286 nan 8.240 nan 0.000 0.484 58 V N 1.997 121.943 119.914 0.053 0.000 3.159 58 V HA 0.534 4.654 4.120 -0.000 0.000 0.308 58 V C 1.488 177.622 176.094 0.067 0.000 1.190 58 V CA -0.814 61.516 62.300 0.050 0.000 1.037 58 V CB 2.030 33.877 31.823 0.041 0.000 1.060 58 V HN 0.894 nan 8.190 nan 0.000 0.437 59 G N 0.695 109.523 108.800 0.046 0.000 2.475 59 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 59 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 59 G C 0.641 175.583 174.900 0.070 0.000 1.125 59 G CA 0.985 46.108 45.100 0.039 0.000 0.755 59 G HN 0.939 nan 8.290 nan 0.000 0.565 60 E N -0.005 120.247 120.200 0.087 0.000 3.187 60 E HA 0.122 4.472 4.350 -0.000 0.000 0.297 60 E C 0.264 176.996 176.600 0.219 0.000 1.515 60 E CA -0.749 55.724 56.400 0.120 0.000 1.641 60 E CB -1.227 28.525 29.700 0.088 0.000 1.314 60 E HN 0.439 nan 8.360 nan 0.000 0.462 61 F N 1.136 121.100 119.950 0.024 0.000 3.054 61 F HA -0.286 4.241 4.527 -0.000 0.000 0.264 61 F C -0.213 175.605 175.800 0.029 0.000 0.956 61 F CA 0.322 58.337 58.000 0.024 0.000 0.882 61 F CB -0.279 38.735 39.000 0.024 0.000 0.841 61 F HN 0.303 nan 8.300 nan 0.000 0.720 62 D N 1.571 122.108 120.400 0.227 0.000 2.514 62 D HA 0.263 4.903 4.640 -0.000 0.000 0.267 62 D C 0.862 177.223 176.300 0.102 0.000 1.165 62 D CA -0.260 53.806 54.000 0.110 0.000 0.958 62 D CB -0.139 40.706 40.800 0.074 0.000 0.992 62 D HN 0.429 nan 8.370 nan 0.000 0.506 63 I N -0.866 119.777 120.570 0.121 0.000 3.708 63 I HA 0.351 4.521 4.170 -0.000 0.000 0.302 63 I C 1.083 177.234 176.117 0.056 0.000 1.255 63 I CA -0.538 60.819 61.300 0.096 0.000 1.362 63 I CB 0.057 38.137 38.000 0.134 0.000 1.100 63 I HN -0.058 nan 8.210 nan 0.000 0.434 64 R N 3.013 123.535 120.500 0.037 0.000 2.458 64 R HA -0.058 4.282 4.340 -0.000 0.000 0.303 64 R C 1.158 177.464 176.300 0.011 0.000 1.013 64 R CA 0.354 56.462 56.100 0.014 0.000 1.026 64 R CB 0.614 30.907 30.300 -0.012 0.000 0.948 64 R HN 0.468 nan 8.270 nan 0.000 0.417 65 E N 3.289 123.495 120.200 0.010 0.000 1.998 65 E HA -0.047 4.303 4.350 -0.000 0.000 0.195 65 E C 0.287 176.888 176.600 0.001 0.000 0.994 65 E CA 1.123 57.527 56.400 0.006 0.000 0.835 65 E CB -0.245 29.458 29.700 0.006 0.000 0.786 65 E HN 0.765 nan 8.360 nan 0.000 0.467 66 G N 1.379 110.178 108.800 -0.002 0.000 2.367 66 G HA2 0.295 4.255 3.960 -0.000 0.000 0.280 66 G HA3 0.295 4.255 3.960 -0.000 0.000 0.280 66 G C -1.241 173.655 174.900 -0.007 0.000 1.175 66 G CA 0.176 45.273 45.100 -0.005 0.000 1.001 66 G HN 0.455 nan 8.290 nan 0.000 0.437 67 D N 1.599 121.995 120.400 -0.008 0.000 2.795 67 D HA 0.234 4.874 4.640 -0.000 0.000 0.206 67 D C -3.279 173.016 176.300 -0.009 0.000 1.278 67 D CA -1.736 52.258 54.000 -0.011 0.000 0.839 67 D CB 1.053 41.845 40.800 -0.013 0.000 1.700 67 D HN 0.078 nan 8.370 nan 0.000 0.549 68 P HA 0.300 nan 4.420 nan 0.000 0.267 68 P C 0.133 177.427 177.300 -0.009 0.000 1.209 68 P CA -0.020 63.075 63.100 -0.007 0.000 0.763 68 P CB 0.511 32.208 31.700 -0.005 0.000 0.816 69 I N 2.563 123.123 120.570 -0.018 0.000 3.578 69 I HA 0.396 4.566 4.170 -0.000 0.000 0.321 69 I C 0.556 176.642 176.117 -0.050 0.000 1.510 69 I CA -0.139 61.135 61.300 -0.044 0.000 1.002 69 I CB 0.621 38.602 38.000 -0.032 0.000 1.427 69 I HN 0.543 nan 8.210 nan 0.000 0.575 70 G N 1.391 110.169 108.800 -0.038 0.000 2.359 70 G HA2 0.515 4.475 3.960 -0.000 0.000 0.314 70 G HA3 0.515 4.475 3.960 -0.000 0.000 0.314 70 G C -1.885 173.014 174.900 -0.000 0.000 1.364 70 G CA -0.085 44.990 45.100 -0.043 0.000 0.978 70 G HN 0.333 nan 8.290 nan 0.000 0.615 71 A N -0.286 122.527 122.820 -0.011 0.000 2.569 71 A HA 1.049 5.369 4.320 -0.000 0.000 0.290 71 A C -0.319 177.297 177.584 0.053 0.000 1.136 71 A CA 0.247 52.292 52.037 0.013 0.000 0.710 71 A CB 2.095 21.080 19.000 -0.024 0.000 1.303 71 A HN 1.845 nan 8.150 nan 0.000 0.413 72 K N -1.036 119.384 120.400 0.034 0.000 2.522 72 K HA 0.826 5.146 4.320 -0.000 0.000 0.275 72 K C -1.892 174.686 176.600 -0.037 0.000 1.006 72 K CA -0.815 55.491 56.287 0.033 0.000 0.890 72 K CB 2.087 34.609 32.500 0.037 0.000 1.475 72 K HN 0.657 nan 8.250 nan 0.000 0.441 73 V N 1.005 120.873 119.914 -0.077 0.000 2.653 73 V HA 0.292 4.412 4.120 -0.000 0.000 0.298 73 V C -0.988 175.019 176.094 -0.144 0.000 1.097 73 V CA -0.716 61.517 62.300 -0.111 0.000 0.908 73 V CB 1.730 33.467 31.823 -0.143 0.000 1.024 73 V HN 0.960 nan 8.190 nan 0.000 0.435 74 T N 3.593 118.080 114.554 -0.112 0.000 2.738 74 T HA 0.779 5.129 4.350 -0.000 0.000 0.298 74 T C -0.541 174.094 174.700 -0.108 0.000 0.962 74 T CA -0.431 61.602 62.100 -0.111 0.000 0.972 74 T CB 0.541 69.364 68.868 -0.075 0.000 0.928 74 T HN 0.378 nan 8.240 nan 0.000 0.474 75 L N 3.631 124.772 121.223 -0.137 0.000 2.322 75 L HA 0.674 5.014 4.340 -0.000 0.000 0.279 75 L C 0.680 177.513 176.870 -0.061 0.000 1.036 75 L CA -0.999 53.775 54.840 -0.109 0.000 0.807 75 L CB 1.458 43.417 42.059 -0.166 0.000 1.226 75 L HN 0.545 nan 8.230 nan 0.000 0.433 76 R N 1.781 122.262 120.500 -0.032 0.000 2.744 76 R HA 0.440 4.780 4.340 -0.000 0.000 0.279 76 R C -0.959 175.345 176.300 0.007 0.000 0.977 76 R CA -0.801 55.293 56.100 -0.010 0.000 0.906 76 R CB 2.046 32.341 30.300 -0.008 0.000 1.197 76 R HN 0.735 nan 8.270 nan 0.000 0.463 77 D N 0.901 121.313 120.400 0.019 0.000 3.775 77 D HA -0.243 4.397 4.640 -0.000 0.000 0.161 77 D C 0.808 177.130 176.300 0.036 0.000 1.031 77 D CA 1.531 55.548 54.000 0.028 0.000 1.081 77 D CB -0.249 40.563 40.800 0.020 0.000 0.557 77 D HN 0.728 nan 8.370 nan 0.000 0.607 78 E N 0.081 120.300 120.200 0.031 0.000 2.085 78 E HA -0.162 4.188 4.350 -0.000 0.000 0.194 78 E C 2.150 178.777 176.600 0.045 0.000 0.994 78 E CA 1.278 57.698 56.400 0.034 0.000 0.801 78 E CB -0.151 29.565 29.700 0.026 0.000 0.743 78 E HN 0.343 nan 8.360 nan 0.000 0.453 79 M N 0.278 119.900 119.600 0.036 0.000 2.260 79 M HA -0.157 4.322 4.480 -0.000 0.000 0.261 79 M C 2.300 178.640 176.300 0.066 0.000 1.066 79 M CA 1.206 56.531 55.300 0.041 0.000 1.082 79 M CB -0.819 31.786 32.600 0.009 0.000 1.388 79 M HN 0.144 nan 8.290 nan 0.000 0.419 80 A N -0.223 122.632 122.820 0.059 0.000 1.903 80 A HA -0.071 4.249 4.320 -0.000 0.000 0.213 80 A C 2.068 179.747 177.584 0.159 0.000 1.185 80 A CA 0.889 52.978 52.037 0.086 0.000 0.628 80 A CB -0.312 18.719 19.000 0.050 0.000 0.830 80 A HN 0.496 nan 8.150 nan 0.000 0.446 81 E N 0.216 120.480 120.200 0.108 0.000 2.006 81 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 81 E C 1.762 178.407 176.600 0.075 0.000 0.993 81 E CA 1.186 57.635 56.400 0.082 0.000 0.808 81 E CB -0.319 29.403 29.700 0.038 0.000 0.764 81 E HN 0.641 nan 8.360 nan 0.000 0.449 82 E N -0.084 120.155 120.200 0.066 0.000 2.352 82 E HA -0.230 4.120 4.350 -0.000 0.000 0.203 82 E C 1.653 178.307 176.600 0.091 0.000 1.024 82 E CA 0.874 57.306 56.400 0.053 0.000 0.842 82 E CB -0.158 29.575 29.700 0.054 0.000 0.753 82 E HN 0.225 nan 8.360 nan 0.000 0.508 83 F N 0.327 120.280 119.950 0.004 0.000 2.243 83 F HA 0.070 4.597 4.527 -0.000 0.000 0.287 83 F C 1.858 177.683 175.800 0.041 0.000 1.067 83 F CA 0.485 58.495 58.000 0.017 0.000 1.304 83 F CB -0.028 38.980 39.000 0.013 0.000 1.087 83 F HN -0.151 nan 8.300 nan 0.000 0.513 84 L N 0.455 121.779 121.223 0.169 0.000 2.265 84 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 84 L C 1.750 178.597 176.870 -0.038 0.000 1.117 84 L CA 0.995 55.896 54.840 0.101 0.000 0.782 84 L CB -0.670 41.513 42.059 0.206 0.000 0.914 84 L HN 0.273 nan 8.230 nan 0.000 0.441 85 Q N -0.592 119.163 119.800 -0.076 0.000 2.547 85 Q HA -0.084 4.256 4.340 -0.000 0.000 0.217 85 Q C 1.164 177.093 176.000 -0.118 0.000 0.978 85 Q CA 1.256 56.986 55.803 -0.122 0.000 0.962 85 Q CB -0.013 28.646 28.738 -0.132 0.000 0.990 85 Q HN 0.649 nan 8.270 nan 0.000 0.538 86 T N -6.718 107.741 114.554 -0.158 0.000 3.200 86 T HA 0.245 4.595 4.350 -0.000 0.000 0.259 86 T C 1.613 176.204 174.700 -0.181 0.000 0.855 86 T CA 0.235 62.237 62.100 -0.164 0.000 0.865 86 T CB -0.267 68.483 68.868 -0.196 0.000 1.270 86 T HN 0.115 nan 8.240 nan 0.000 0.563 87 A N 2.393 125.055 122.820 -0.263 0.000 1.832 87 A HA 0.285 4.605 4.320 -0.000 0.000 0.214 87 A C 2.204 179.834 177.584 0.078 0.000 1.200 87 A CA 1.402 53.388 52.037 -0.087 0.000 0.610 87 A CB -1.116 17.852 19.000 -0.054 0.000 0.842 87 A HN 0.422 nan 8.150 nan 0.000 0.444 88 L N -0.308 120.924 121.223 0.015 0.000 2.010 88 L HA -0.211 4.129 4.340 -0.000 0.000 0.219 88 L C -0.322 176.454 176.870 -0.156 0.000 1.077 88 L CA 2.139 56.877 54.840 -0.170 0.000 0.773 88 L CB -1.889 40.132 42.059 -0.063 0.000 0.892 88 L HN 0.240 nan 8.230 nan 0.000 0.436 89 P HA -0.193 nan 4.420 nan 0.000 0.217 89 P C 1.562 178.833 177.300 -0.047 0.000 1.148 89 P CA 1.418 64.487 63.100 -0.053 0.000 0.834 89 P CB -0.021 31.659 31.700 -0.034 0.000 0.783 90 L N -2.747 118.457 121.223 -0.032 0.000 2.627 90 L HA 0.202 4.542 4.340 -0.000 0.000 0.233 90 L C 0.968 177.849 176.870 0.019 0.000 1.144 90 L CA -0.372 54.474 54.840 0.010 0.000 0.892 90 L CB -0.520 41.566 42.059 0.046 0.000 1.039 90 L HN -0.074 nan 8.230 nan 0.000 0.442 91 A N -0.191 122.580 122.820 -0.082 0.000 2.413 91 A HA 0.593 4.913 4.320 -0.000 0.000 0.307 91 A C 0.195 177.706 177.584 -0.122 0.000 1.087 91 A CA -0.515 51.443 52.037 -0.131 0.000 0.750 91 A CB 1.463 20.144 19.000 -0.530 0.000 1.296 91 A HN 0.221 nan 8.150 nan 0.000 0.423 92 E N 1.062 121.223 120.200 -0.065 0.000 2.419 92 E HA 0.231 4.581 4.350 -0.000 0.000 0.197 92 E C 0.016 176.595 176.600 -0.034 0.000 0.920 92 E CA -0.450 55.923 56.400 -0.044 0.000 1.085 92 E CB -0.345 29.348 29.700 -0.012 0.000 1.084 92 E HN 0.603 nan 8.360 nan 0.000 0.490 93 L N 1.404 122.629 121.223 0.004 0.000 2.594 93 L HA -0.073 4.267 4.340 -0.000 0.000 0.323 93 L C 0.205 177.113 176.870 0.062 0.000 1.306 93 L CA 0.629 55.496 54.840 0.045 0.000 0.841 93 L CB -0.151 41.960 42.059 0.087 0.000 1.055 93 L HN 0.370 nan 8.230 nan 0.000 0.565 94 A N -0.045 122.854 122.820 0.133 0.000 2.452 94 A HA 0.571 4.891 4.320 -0.000 0.000 0.294 94 A C -0.351 177.370 177.584 0.229 0.000 1.010 94 A CA -0.215 51.976 52.037 0.257 0.000 0.613 94 A CB 0.341 19.389 19.000 0.079 0.000 1.363 94 A HN 1.086 nan 8.150 nan 0.000 0.463 95 T N -1.624 113.049 114.554 0.200 0.000 0.541 95 T HA 0.239 4.589 4.350 -0.000 0.000 0.774 95 T C 1.353 176.175 174.700 0.204 0.000 0.992 95 T CA 1.729 63.891 62.100 0.103 0.000 4.077 95 T CB -1.915 66.951 68.868 -0.002 0.000 2.303 95 T HN 3.032 nan 8.240 nan 0.000 0.398 96 S N -0.021 115.775 115.700 0.161 0.000 2.158 96 S HA -0.497 3.973 4.470 -0.000 0.000 0.217 96 S C 1.245 175.956 174.600 0.185 0.000 1.174 96 S CA 2.333 60.618 58.200 0.142 0.000 1.743 96 S CB -1.814 61.445 63.200 0.097 0.000 2.357 96 S HN 1.698 nan 8.310 nan 0.000 0.601 97 Q N 0.358 120.301 119.800 0.238 0.000 2.329 97 Q HA 0.401 4.741 4.340 -0.000 0.000 0.208 97 Q C -0.559 175.538 176.000 0.163 0.000 0.934 97 Q CA -0.179 55.736 55.803 0.186 0.000 0.951 97 Q CB -0.029 28.809 28.738 0.165 0.000 1.017 97 Q HN 0.671 nan 8.270 nan 0.000 0.490 98 F N -0.101 119.919 119.950 0.116 0.000 2.470 98 F HA 0.282 4.809 4.527 -0.000 0.000 0.329 98 F C 0.525 176.394 175.800 0.114 0.000 1.072 98 F CA -1.066 57.021 58.000 0.145 0.000 0.989 98 F CB 1.325 40.378 39.000 0.087 0.000 1.193 98 F HN -0.042 nan 8.300 nan 0.000 0.481 99 D N 0.422 120.979 120.400 0.263 0.000 2.384 99 D HA 0.080 4.720 4.640 -0.000 0.000 0.244 99 D C 0.136 176.538 176.300 0.169 0.000 1.251 99 D CA 0.358 54.459 54.000 0.168 0.000 0.961 99 D CB 0.698 41.574 40.800 0.128 0.000 1.116 99 D HN 0.488 nan 8.370 nan 0.000 0.484 100 D N -1.219 119.247 120.400 0.111 0.000 2.350 100 D HA 0.050 4.690 4.640 -0.000 0.000 0.213 100 D C 0.502 176.852 176.300 0.083 0.000 1.031 100 D CA 0.537 54.591 54.000 0.090 0.000 0.861 100 D CB 0.397 41.236 40.800 0.066 0.000 0.926 100 D HN 0.189 nan 8.370 nan 0.000 0.520 101 T N -0.978 113.629 114.554 0.088 0.000 3.129 101 T HA 0.389 4.739 4.350 -0.000 0.000 0.267 101 T C 1.324 176.075 174.700 0.085 0.000 1.018 101 T CA 0.130 62.272 62.100 0.070 0.000 0.903 101 T CB 0.811 69.710 68.868 0.053 0.000 1.067 101 T HN 0.209 nan 8.240 nan 0.000 0.549 102 G N 2.124 111.014 108.800 0.151 0.000 2.142 102 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.225 102 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.225 102 G C -0.243 174.839 174.900 0.305 0.000 1.015 102 G CA -0.423 44.812 45.100 0.226 0.000 0.716 102 G HN 0.573 nan 8.290 nan 0.000 0.508 103 N N -0.893 117.962 118.700 0.259 0.000 2.592 103 N HA 0.899 5.639 4.740 -0.000 0.000 0.292 103 N C -0.527 175.087 175.510 0.172 0.000 1.260 103 N CA -0.504 52.662 53.050 0.194 0.000 0.910 103 N CB 1.302 39.814 38.487 0.042 0.000 1.257 103 N HN 0.684 nan 8.380 nan 0.000 0.569 104 F N -2.329 117.486 119.950 -0.226 0.000 2.704 104 F HA 0.477 5.004 4.527 -0.000 0.000 0.312 104 F C -1.438 174.268 175.800 -0.156 0.000 1.108 104 F CA -0.942 56.808 58.000 -0.416 0.000 1.005 104 F CB 1.065 39.335 39.000 -1.217 0.000 1.277 104 F HN 0.288 nan 8.300 nan 0.000 0.445 105 S N 3.413 119.020 115.700 -0.155 0.000 2.500 105 S HA 0.892 5.362 4.470 -0.000 0.000 0.301 105 S C -1.188 173.458 174.600 0.076 0.000 1.092 105 S CA -0.519 57.579 58.200 -0.169 0.000 1.030 105 S CB 0.952 64.063 63.200 -0.148 0.000 1.031 105 S HN 0.964 nan 8.310 nan 0.000 0.483 106 F N 1.567 121.486 119.950 -0.052 0.000 2.629 106 F HA 0.984 5.511 4.527 -0.000 0.000 0.316 106 F C 0.188 176.005 175.800 0.028 0.000 1.081 106 F CA -0.205 57.814 58.000 0.032 0.000 0.954 106 F CB 0.926 39.990 39.000 0.106 0.000 1.337 106 F HN 1.011 nan 8.300 nan 0.000 0.474 129 D N 4.021 124.367 120.400 -0.089 0.000 2.181 129 D HA 0.650 5.290 4.640 -0.000 0.000 0.248 129 D C -0.860 175.322 176.300 -0.196 0.000 1.020 129 D CA -0.225 53.709 54.000 -0.110 0.000 0.891 129 D CB 3.049 43.851 40.800 0.004 0.000 1.187 129 D HN 0.247 nan 8.370 nan 0.000 0.443 130 V N 1.693 121.367 119.914 -0.401 0.000 2.532 130 V HA 0.248 4.368 4.120 -0.000 0.000 0.294 130 V C -0.345 175.384 176.094 -0.607 0.000 1.036 130 V CA -0.603 61.390 62.300 -0.512 0.000 0.876 130 V CB 1.864 33.269 31.823 -0.696 0.000 1.012 130 V HN 0.574 nan 8.190 nan 0.000 0.432 131 T N 3.284 117.603 114.554 -0.392 0.000 2.859 131 T HA 0.738 5.088 4.350 -0.000 0.000 0.281 131 T C -0.419 174.061 174.700 -0.367 0.000 1.005 131 T CA -0.721 61.147 62.100 -0.387 0.000 1.025 131 T CB 2.216 70.927 68.868 -0.261 0.000 0.977 131 T HN 0.278 nan 8.240 nan 0.000 0.458 132 V N 2.914 122.525 119.914 -0.506 0.000 2.407 132 V HA 0.390 4.510 4.120 -0.000 0.000 0.291 132 V C 0.002 175.976 176.094 -0.200 0.000 1.018 132 V CA -0.950 61.142 62.300 -0.346 0.000 0.842 132 V CB 1.265 32.814 31.823 -0.456 0.000 0.996 132 V HN 0.929 nan 8.190 nan 0.000 0.426 133 N N 4.944 123.579 118.700 -0.108 0.000 2.422 133 N HA 0.624 5.364 4.740 -0.000 0.000 0.266 133 N C -1.227 174.249 175.510 -0.058 0.000 1.007 133 N CA -0.532 52.468 53.050 -0.083 0.000 0.941 133 N CB 0.913 39.339 38.487 -0.101 0.000 1.115 133 N HN 0.571 nan 8.380 nan 0.000 0.492 134 L N 3.352 124.553 121.223 -0.036 0.000 2.346 134 L HA 0.755 5.095 4.340 -0.000 0.000 0.274 134 L C -0.394 176.374 176.870 -0.169 0.000 1.007 134 L CA -0.791 54.016 54.840 -0.054 0.000 0.818 134 L CB 1.863 43.970 42.059 0.081 0.000 1.284 134 L HN 0.283 nan 8.230 nan 0.000 0.424 135 V N 2.097 121.866 119.914 -0.242 0.000 3.301 135 V HA 0.498 4.618 4.120 -0.000 0.000 0.291 135 V C -1.521 174.423 176.094 -0.250 0.000 1.549 135 V CA -0.771 61.356 62.300 -0.288 0.000 1.061 135 V CB 2.905 34.408 31.823 -0.533 0.000 1.154 135 V HN 0.874 nan 8.190 nan 0.000 0.466 136 R N 2.273 122.647 120.500 -0.211 0.000 2.598 136 R HA 0.569 4.909 4.340 -0.000 0.000 0.279 136 R C -2.154 174.135 176.300 -0.019 0.000 0.984 136 R CA -1.472 54.526 56.100 -0.171 0.000 0.999 136 R CB 0.510 30.631 30.300 -0.298 0.000 1.114 136 R HN 0.434 nan 8.270 nan 0.000 0.493 137 P HA -0.293 nan 4.420 nan 0.000 0.236 137 P C 0.830 178.205 177.300 0.124 0.000 1.136 137 P CA 2.370 65.505 63.100 0.058 0.000 0.948 137 P CB -0.085 31.639 31.700 0.040 0.000 0.766 138 G N -3.240 105.693 108.800 0.223 0.000 3.562 138 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.279 138 G C 0.658 175.685 174.900 0.212 0.000 1.314 138 G CA -0.262 44.945 45.100 0.179 0.000 1.189 138 G HN 0.200 nan 8.290 nan 0.000 0.562 139 Y N 0.956 121.294 120.300 0.063 0.000 2.373 139 Y HA -0.029 4.521 4.550 -0.000 0.000 0.293 139 Y C 2.644 178.557 175.900 0.023 0.000 1.129 139 Y CA 0.987 59.113 58.100 0.043 0.000 1.226 139 Y CB 0.056 38.528 38.460 0.020 0.000 1.000 139 Y HN 0.327 nan 8.280 nan 0.000 0.549 140 R N -0.288 120.254 120.500 0.071 0.000 2.170 140 R HA -0.157 4.183 4.340 -0.000 0.000 0.242 140 R C 1.739 177.983 176.300 -0.095 0.000 1.145 140 R CA 1.585 57.670 56.100 -0.025 0.000 0.984 140 R CB -0.535 29.774 30.300 0.014 0.000 0.869 140 R HN 0.297 nan 8.270 nan 0.000 0.455 141 V N 0.875 120.743 119.914 -0.076 0.000 2.453 141 V HA -0.248 3.872 4.120 -0.000 0.000 0.252 141 V C 2.243 178.256 176.094 -0.135 0.000 1.068 141 V CA 2.034 64.285 62.300 -0.082 0.000 1.070 141 V CB -0.525 31.267 31.823 -0.052 0.000 0.664 141 V HN 0.581 nan 8.190 nan 0.000 0.461 142 A N -1.762 120.907 122.820 -0.252 0.000 2.267 142 A HA 0.117 4.437 4.320 -0.000 0.000 0.213 142 A C 1.910 179.317 177.584 -0.296 0.000 1.192 142 A CA 0.267 52.125 52.037 -0.298 0.000 0.851 142 A CB 0.049 18.788 19.000 -0.437 0.000 0.881 142 A HN 0.340 nan 8.150 nan 0.000 0.494 143 K N 0.315 120.550 120.400 -0.276 0.000 2.374 143 K HA 0.115 4.435 4.320 -0.000 0.000 0.202 143 K C 0.564 177.107 176.600 -0.095 0.000 1.040 143 K CA 0.048 56.228 56.287 -0.177 0.000 1.085 143 K CB 0.434 32.840 32.500 -0.156 0.000 0.873 143 K HN 0.758 nan 8.250 nan 0.000 0.539 144 R N 0.324 120.772 120.500 -0.086 0.000 2.541 144 R HA 0.266 4.606 4.340 -0.000 0.000 0.263 144 R C 0.033 176.304 176.300 -0.048 0.000 1.112 144 R CA -0.513 55.555 56.100 -0.054 0.000 1.170 144 R CB 0.476 30.749 30.300 -0.045 0.000 1.167 144 R HN -0.315 nan 8.270 nan 0.000 0.582 145 D N 0.393 120.772 120.400 -0.035 0.000 2.154 145 D HA -0.029 4.611 4.640 -0.000 0.000 0.211 145 D C -0.161 176.121 176.300 -0.029 0.000 0.977 145 D CA 1.277 55.259 54.000 -0.030 0.000 0.869 145 D CB -0.012 40.775 40.800 -0.023 0.000 1.022 145 D HN 0.391 nan 8.370 nan 0.000 0.461 146 K N 0.741 121.126 120.400 -0.026 0.000 2.350 146 K HA 0.424 4.744 4.320 -0.000 0.000 0.279 146 K C 0.571 177.154 176.600 -0.027 0.000 1.027 146 K CA 0.279 56.552 56.287 -0.023 0.000 0.969 146 K CB 0.842 33.331 32.500 -0.019 0.000 0.954 146 K HN 0.088 nan 8.250 nan 0.000 0.474 147 A N 1.550 124.356 122.820 -0.025 0.000 2.723 147 A HA -0.243 4.077 4.320 -0.000 0.000 0.305 147 A C 0.674 178.238 177.584 -0.033 0.000 1.513 147 A CA 1.103 53.124 52.037 -0.026 0.000 0.925 147 A CB -2.456 16.530 19.000 -0.023 0.000 0.956 147 A HN 0.877 nan 8.150 nan 0.000 0.508 148 S N -1.524 114.152 115.700 -0.040 0.000 2.563 148 S HA 0.496 4.966 4.470 -0.000 0.000 0.269 148 S C 0.182 174.752 174.600 -0.050 0.000 1.364 148 S CA 0.786 58.953 58.200 -0.054 0.000 1.010 148 S CB 0.900 64.063 63.200 -0.062 0.000 0.877 148 S HN 1.243 nan 8.310 nan 0.000 0.549 149 R N -0.611 119.851 120.500 -0.062 0.000 2.690 149 R HA 0.470 4.810 4.340 -0.000 0.000 0.269 149 R C -1.151 175.116 176.300 -0.054 0.000 1.037 149 R CA -0.228 55.843 56.100 -0.048 0.000 0.877 149 R CB 1.890 32.167 30.300 -0.037 0.000 1.255 149 R HN 0.819 nan 8.270 nan 0.000 0.467 150 S N 2.606 118.287 115.700 -0.032 0.000 2.565 150 S HA 0.385 4.855 4.470 -0.000 0.000 0.274 150 S C 0.184 174.788 174.600 0.007 0.000 1.309 150 S CA -0.652 57.536 58.200 -0.020 0.000 1.043 150 S CB 0.378 63.577 63.200 -0.002 0.000 0.939 150 S HN 0.382 nan 8.310 nan 0.000 0.504 151 I N 5.623 126.217 120.570 0.039 0.000 2.533 151 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 151 I C -1.923 174.254 176.117 0.101 0.000 1.109 151 I CA -2.292 59.070 61.300 0.103 0.000 1.412 151 I CB -0.079 38.043 38.000 0.203 0.000 1.396 151 I HN 0.475 nan 8.210 nan 0.000 0.543 152 P HA 0.046 nan 4.420 nan 0.000 0.268 152 P C 1.163 178.526 177.300 0.105 0.000 1.205 152 P CA 0.030 63.180 63.100 0.084 0.000 0.771 152 P CB 0.426 32.169 31.700 0.071 0.000 0.858 153 T N 0.646 115.246 114.554 0.075 0.000 2.721 153 T HA -0.264 4.086 4.350 -0.000 0.000 0.268 153 T C 1.273 176.019 174.700 0.076 0.000 1.038 153 T CA 1.494 63.635 62.100 0.069 0.000 1.145 153 T CB -0.561 68.337 68.868 0.050 0.000 0.858 153 T HN 0.247 nan 8.240 nan 0.000 0.459 154 K N 0.524 120.976 120.400 0.087 0.000 2.097 154 K HA -0.004 4.315 4.320 -0.000 0.000 0.205 154 K C 2.158 178.833 176.600 0.126 0.000 1.050 154 K CA 1.356 57.698 56.287 0.092 0.000 0.938 154 K CB -0.652 31.901 32.500 0.090 0.000 0.718 154 K HN 0.542 nan 8.250 nan 0.000 0.442 155 H N 0.621 119.717 119.070 0.043 0.000 2.547 155 H HA 0.179 4.735 4.556 -0.000 0.000 0.266 155 H C -0.064 175.295 175.328 0.051 0.000 0.988 155 H CA -0.049 56.028 56.048 0.048 0.000 1.147 155 H CB 0.238 30.029 29.762 0.050 0.000 1.365 155 H HN -0.091 nan 8.280 nan 0.000 0.589 156 R N 0.141 120.665 120.500 0.041 0.000 2.649 156 R HA 0.173 4.513 4.340 -0.000 0.000 0.270 156 R C -0.623 175.651 176.300 -0.043 0.000 1.105 156 R CA -0.881 55.225 56.100 0.009 0.000 1.193 156 R CB 0.545 30.875 30.300 0.049 0.000 1.120 156 R HN 0.150 nan 8.270 nan 0.000 0.561 157 L N 1.766 122.967 121.223 -0.036 0.000 2.282 157 L HA 0.309 4.649 4.340 -0.000 0.000 0.288 157 L C -0.650 176.228 176.870 0.014 0.000 1.033 157 L CA -0.256 54.564 54.840 -0.034 0.000 0.807 157 L CB 1.036 43.064 42.059 -0.052 0.000 1.209 157 L HN 0.440 nan 8.230 nan 0.000 0.423 158 N N 5.259 123.970 118.700 0.017 0.000 2.463 158 N HA 0.435 5.175 4.740 -0.000 0.000 0.270 158 N C -1.991 173.547 175.510 0.046 0.000 1.205 158 N CA -1.256 51.813 53.050 0.032 0.000 0.974 158 N CB 0.532 39.031 38.487 0.019 0.000 1.197 158 N HN 0.375 nan 8.380 nan 0.000 0.504 159 P HA -0.184 nan 4.420 nan 0.000 0.216 159 P C 0.552 177.813 177.300 -0.066 0.000 1.153 159 P CA 1.560 64.692 63.100 0.053 0.000 0.858 159 P CB 0.151 31.884 31.700 0.054 0.000 0.789 160 A N 0.199 122.984 122.820 -0.059 0.000 1.845 160 A HA -0.212 4.108 4.320 -0.000 0.000 0.215 160 A C 1.965 179.514 177.584 -0.058 0.000 1.195 160 A CA 1.992 53.978 52.037 -0.085 0.000 0.616 160 A CB -1.558 17.412 19.000 -0.050 0.000 0.832 160 A HN 0.116 nan 8.150 nan 0.000 0.443 161 D N 0.137 120.529 120.400 -0.012 0.000 2.354 161 D HA -0.046 4.594 4.640 -0.000 0.000 0.216 161 D C 1.885 178.215 176.300 0.050 0.000 0.970 161 D CA 1.198 55.208 54.000 0.017 0.000 0.905 161 D CB -0.119 40.689 40.800 0.014 0.000 0.903 161 D HN 0.491 nan 8.370 nan 0.000 0.508 162 A N 0.477 123.323 122.820 0.044 0.000 1.871 162 A HA -0.019 4.301 4.320 -0.000 0.000 0.211 162 A C 2.502 180.132 177.584 0.076 0.000 1.207 162 A CA 0.358 52.472 52.037 0.130 0.000 0.620 162 A CB -0.609 18.516 19.000 0.209 0.000 0.860 162 A HN 0.090 nan 8.150 nan 0.000 0.450 163 V N 0.643 120.453 119.914 -0.174 0.000 2.317 163 V HA -0.347 3.773 4.120 -0.000 0.000 0.251 163 V C 3.035 179.054 176.094 -0.125 0.000 1.065 163 V CA 2.224 64.332 62.300 -0.319 0.000 1.049 163 V CB -1.474 30.077 31.823 -0.453 0.000 0.651 163 V HN 0.614 nan 8.190 nan 0.000 0.450 164 A N -0.093 122.696 122.820 -0.051 0.000 1.841 164 A HA -0.277 4.043 4.320 -0.000 0.000 0.216 164 A C 2.110 179.723 177.584 0.047 0.000 1.199 164 A CA 2.242 54.277 52.037 -0.003 0.000 0.621 164 A CB -0.883 18.134 19.000 0.028 0.000 0.835 164 A HN 0.526 nan 8.150 nan 0.000 0.445 165 F N 0.895 120.838 119.950 -0.012 0.000 2.043 165 F HA -0.257 4.270 4.527 -0.000 0.000 0.297 165 F C 2.014 177.834 175.800 0.032 0.000 1.118 165 F CA 2.138 60.150 58.000 0.019 0.000 1.202 165 F CB -0.423 38.598 39.000 0.036 0.000 0.965 165 F HN 0.225 nan 8.300 nan 0.000 0.482 166 I N 0.042 120.517 120.570 -0.158 0.000 2.193 166 I HA -0.248 3.922 4.170 -0.000 0.000 0.240 166 I C 2.483 178.490 176.117 -0.183 0.000 1.084 166 I CA 1.709 62.866 61.300 -0.239 0.000 1.365 166 I CB -0.872 37.122 38.000 -0.009 0.000 1.064 166 I HN 0.244 nan 8.210 nan 0.000 0.410 167 E N 0.827 120.950 120.200 -0.128 0.000 2.171 167 E HA -0.286 4.064 4.350 -0.000 0.000 0.197 167 E C 1.738 178.276 176.600 -0.103 0.000 0.997 167 E CA 1.374 57.708 56.400 -0.110 0.000 0.810 167 E CB -0.019 29.615 29.700 -0.110 0.000 0.738 167 E HN 0.278 nan 8.360 nan 0.000 0.467 168 S N -0.215 115.410 115.700 -0.125 0.000 2.859 168 S HA 0.033 4.503 4.470 -0.000 0.000 0.245 168 S C -0.579 173.945 174.600 -0.126 0.000 1.008 168 S CA 0.226 58.359 58.200 -0.111 0.000 1.089 168 S CB -0.149 63.001 63.200 -0.084 0.000 0.798 168 S HN 0.165 nan 8.310 nan 0.000 0.477 169 T N 2.060 116.564 114.554 -0.083 0.000 3.751 169 T HA 0.241 4.591 4.350 -0.000 0.000 0.240 169 T C -1.477 173.408 174.700 0.308 0.000 1.004 169 T CA -0.448 61.697 62.100 0.076 0.000 1.645 169 T CB -0.215 68.555 68.868 -0.164 0.000 0.763 169 T HN 0.293 nan 8.240 nan 0.000 0.625 170 Y N 0.899 121.139 120.300 -0.100 0.000 3.535 170 Y HA -0.149 4.401 4.550 -0.000 0.000 0.220 170 Y C 0.393 176.246 175.900 -0.078 0.000 1.477 170 Y CA 0.614 58.668 58.100 -0.076 0.000 1.658 170 Y CB -2.182 36.241 38.460 -0.063 0.000 1.552 170 Y HN 0.918 nan 8.280 nan 0.000 0.596 171 D N -3.498 116.903 120.400 0.003 0.000 3.242 171 D HA 0.629 5.269 4.640 -0.000 0.000 0.357 171 D C -1.486 174.781 176.300 -0.056 0.000 1.486 171 D CA -0.499 53.485 54.000 -0.027 0.000 0.817 171 D CB 0.797 41.579 40.800 -0.029 0.000 1.424 171 D HN 0.015 nan 8.370 nan 0.000 0.502 172 V N 0.328 120.204 119.914 -0.062 0.000 3.049 172 V HA 0.447 4.567 4.120 -0.000 0.000 0.309 172 V C 0.681 176.728 176.094 -0.079 0.000 1.148 172 V CA -0.415 61.844 62.300 -0.069 0.000 0.990 172 V CB 1.474 33.262 31.823 -0.057 0.000 1.039 172 V HN 0.853 nan 8.190 nan 0.000 0.430 173 E N 2.261 122.406 120.200 -0.092 0.000 4.456 173 E HA 0.042 4.392 4.350 -0.000 0.000 0.581 173 E C 0.510 177.067 176.600 -0.073 0.000 0.549 173 E CA -0.210 56.122 56.400 -0.113 0.000 3.939 173 E CB -0.317 29.298 29.700 -0.141 0.000 2.250 173 E HN 0.264 nan 8.360 nan 0.000 0.300 174 V N 0.000 119.872 119.914 -0.070 0.000 2.409 174 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 174 V CA 0.000 62.281 62.300 -0.032 0.000 1.235 174 V CB 0.000 31.802 31.823 -0.034 0.000 1.184 174 V HN 0.000 nan 8.190 nan 0.000 0.556