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 1md6_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSGALcFRM KDSALKVLYL HNNQLLAGGL HAEKVIKGEE ISVVPNRALD DATA SEQUENCE ASLSPVILGV QGGSQCLSCG TEKGPILKLE PVNIMELYLG AKESKSFTFY DATA SEQUENCE RRDMGLTSSF ESAAYPGWFL CTSPEADQPV RLTQIPEDPA WDAPITDFYF DATA SEQUENCE QQcD 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.221 176.094 0.211 0.000 1.182 1 V CA 0.000 62.419 62.300 0.199 0.000 1.235 1 V CB 0.000 31.919 31.823 0.161 0.000 1.184 2 L N 2.664 124.052 121.223 0.276 0.000 2.485 2 L HA 0.331 4.671 4.340 -0.001 0.000 0.275 2 L C 1.781 178.705 176.870 0.091 0.000 1.207 2 L CA 0.652 55.540 54.840 0.079 0.000 0.855 2 L CB 1.455 43.423 42.059 -0.153 0.000 1.114 2 L HN 1.079 nan 8.230 nan 0.000 0.485 3 S N 0.202 115.928 115.700 0.043 0.000 2.558 3 S HA 0.240 4.709 4.470 -0.001 0.000 0.217 3 S C 0.600 175.209 174.600 0.016 0.000 0.975 3 S CA 0.129 58.353 58.200 0.040 0.000 0.912 3 S CB 0.233 63.450 63.200 0.028 0.000 0.776 3 S HN 0.841 nan 8.310 nan 0.000 0.526 4 G N -0.044 108.745 108.800 -0.018 0.000 2.673 4 G HA2 0.622 4.582 3.960 -0.001 0.000 0.292 4 G HA3 0.622 4.582 3.960 -0.001 0.000 0.292 4 G C -0.801 174.047 174.900 -0.088 0.000 1.450 4 G CA -0.430 44.648 45.100 -0.037 0.000 0.837 4 G HN 0.479 nan 8.290 nan 0.000 0.505 5 A N 0.288 123.053 122.820 -0.092 0.000 2.406 5 A HA 0.635 4.955 4.320 -0.001 0.000 0.243 5 A C 0.702 178.260 177.584 -0.043 0.000 1.082 5 A CA -0.196 51.773 52.037 -0.114 0.000 0.786 5 A CB 0.053 19.007 19.000 -0.076 0.000 1.029 5 A HN 0.808 nan 8.150 nan 0.000 0.495 6 L N 0.172 121.395 121.223 -0.001 0.000 2.467 6 L HA 0.211 4.551 4.340 -0.001 0.000 0.270 6 L C 0.338 177.288 176.870 0.133 0.000 1.205 6 L CA -0.247 54.648 54.840 0.091 0.000 0.828 6 L CB 0.482 42.695 42.059 0.257 0.000 1.101 6 L HN 0.727 nan 8.230 nan 0.000 0.479 7 c N 3.115 121.740 118.600 0.042 0.000 2.298 7 c HA 0.682 5.252 4.570 -0.001 0.000 0.323 7 c C -0.426 173.590 174.090 -0.124 0.000 1.284 7 c CA -0.557 55.776 56.329 0.007 0.000 1.577 7 c CB -0.572 41.900 42.510 -0.064 0.000 2.249 7 c HN 0.538 nan 8.230 nan 0.000 0.497 8 F N 3.720 123.582 119.950 -0.147 0.000 2.593 8 F HA 0.697 5.224 4.527 -0.001 0.000 0.320 8 F C 0.446 176.170 175.800 -0.127 0.000 1.060 8 F CA -0.712 57.150 58.000 -0.230 0.000 0.940 8 F CB 1.540 40.246 39.000 -0.490 0.000 1.268 8 F HN 0.408 nan 8.300 nan 0.000 0.475 9 R N 2.091 122.632 120.500 0.069 0.000 2.562 9 R HA 0.759 5.098 4.340 -0.001 0.000 0.298 9 R C -1.234 175.169 176.300 0.172 0.000 0.961 9 R CA -0.788 55.366 56.100 0.089 0.000 0.881 9 R CB 2.286 32.611 30.300 0.041 0.000 1.159 9 R HN 0.629 nan 8.270 nan 0.000 0.450 10 M N 2.786 122.501 119.600 0.190 0.000 2.464 10 M HA 0.452 4.932 4.480 -0.001 0.000 0.308 10 M C -0.921 175.557 176.300 0.297 0.000 1.127 10 M CA -0.713 54.755 55.300 0.279 0.000 0.913 10 M CB 2.705 35.428 32.600 0.204 0.000 1.689 10 M HN 0.516 nan 8.290 nan 0.000 0.445 11 K N 0.291 120.938 120.400 0.412 0.000 2.546 11 K HA 0.534 4.854 4.320 -0.001 0.000 0.264 11 K C -1.775 175.094 176.600 0.447 0.000 0.937 11 K CA -1.056 55.452 56.287 0.369 0.000 0.833 11 K CB 1.747 34.397 32.500 0.249 0.000 1.378 11 K HN 0.592 nan 8.250 nan 0.000 0.432 12 D N 0.741 121.290 120.400 0.249 0.000 2.393 12 D HA -0.023 4.616 4.640 -0.001 0.000 0.246 12 D C 0.994 177.360 176.300 0.111 0.000 1.275 12 D CA -0.093 53.857 54.000 -0.082 0.000 0.979 12 D CB 0.625 41.246 40.800 -0.298 0.000 1.101 12 D HN 0.567 nan 8.370 nan 0.000 0.505 13 S N -1.612 114.065 115.700 -0.038 0.000 2.507 13 S HA -0.046 4.423 4.470 -0.001 0.000 0.235 13 S C 1.628 176.347 174.600 0.197 0.000 0.988 13 S CA 0.357 58.622 58.200 0.108 0.000 0.944 13 S CB -0.630 62.535 63.200 -0.059 0.000 0.762 13 S HN 0.659 nan 8.310 nan 0.000 0.526 14 A N 0.913 123.802 122.820 0.114 0.000 2.307 14 A HA 0.610 4.929 4.320 -0.001 0.000 0.218 14 A C 1.121 178.768 177.584 0.105 0.000 1.228 14 A CA -0.102 51.998 52.037 0.105 0.000 0.857 14 A CB -0.743 18.301 19.000 0.074 0.000 0.897 14 A HN 0.682 nan 8.150 nan 0.000 0.495 15 L N -1.848 119.461 121.223 0.143 0.000 4.560 15 L HA -0.204 4.136 4.340 -0.001 0.000 0.415 15 L C -0.208 176.720 176.870 0.097 0.000 1.123 15 L CA 0.575 55.471 54.840 0.094 0.000 0.991 15 L CB -1.849 40.223 42.059 0.022 0.000 2.127 15 L HN 0.384 nan 8.230 nan 0.000 0.765 16 K N 1.385 121.856 120.400 0.119 0.000 2.310 16 K HA 0.452 4.771 4.320 -0.001 0.000 0.290 16 K C 0.258 176.962 176.600 0.174 0.000 1.077 16 K CA -0.422 55.944 56.287 0.132 0.000 0.922 16 K CB 1.552 34.126 32.500 0.123 0.000 1.057 16 K HN -0.047 nan 8.250 nan 0.000 0.479 17 V N 5.169 125.186 119.914 0.172 0.000 2.637 17 V HA 0.050 4.169 4.120 -0.001 0.000 0.296 17 V C 0.658 176.902 176.094 0.250 0.000 1.046 17 V CA -0.417 61.999 62.300 0.194 0.000 1.066 17 V CB 0.443 32.354 31.823 0.146 0.000 0.968 17 V HN 0.573 nan 8.190 nan 0.000 0.483 18 L N 6.531 127.884 121.223 0.217 0.000 2.319 18 L HA 0.440 4.780 4.340 -0.001 0.000 0.280 18 L C -0.319 176.677 176.870 0.210 0.000 1.099 18 L CA -0.169 54.770 54.840 0.165 0.000 0.828 18 L CB 0.057 42.179 42.059 0.106 0.000 1.150 18 L HN 0.809 nan 8.230 nan 0.000 0.442 19 Y N 2.010 122.351 120.300 0.068 0.000 2.609 19 Y HA 0.741 5.291 4.550 -0.001 0.000 0.342 19 Y C -1.383 174.559 175.900 0.070 0.000 1.058 19 Y CA -1.637 56.499 58.100 0.059 0.000 1.055 19 Y CB 1.392 39.884 38.460 0.052 0.000 1.292 19 Y HN 0.291 nan 8.280 nan 0.000 0.476 20 L N 3.021 124.379 121.223 0.226 0.000 2.309 20 L HA 0.520 4.859 4.340 -0.001 0.000 0.282 20 L C -1.041 175.989 176.870 0.266 0.000 1.036 20 L CA -0.266 54.651 54.840 0.128 0.000 0.806 20 L CB 0.985 43.106 42.059 0.104 0.000 1.220 20 L HN 0.933 nan 8.230 nan 0.000 0.429 21 H N 5.029 124.123 119.070 0.040 0.000 3.042 21 H HA 0.220 4.776 4.556 -0.001 0.000 0.345 21 H C -0.489 174.858 175.328 0.031 0.000 1.052 21 H CA -0.607 55.490 56.048 0.081 0.000 1.311 21 H CB 1.114 30.963 29.762 0.145 0.000 1.810 21 H HN 0.712 nan 8.280 nan 0.000 0.505 22 N N 3.371 121.895 118.700 -0.294 0.000 2.714 22 N HA -0.265 4.474 4.740 -0.001 0.000 0.252 22 N C 0.099 175.518 175.510 -0.151 0.000 1.014 22 N CA 1.489 54.359 53.050 -0.301 0.000 0.735 22 N CB -1.240 36.931 38.487 -0.527 0.000 0.924 22 N HN 0.911 nan 8.380 nan 0.000 0.540 23 N N -1.189 117.470 118.700 -0.069 0.000 2.776 23 N HA -0.230 4.510 4.740 -0.001 0.000 0.250 23 N C -1.126 174.358 175.510 -0.044 0.000 1.112 23 N CA 1.623 54.650 53.050 -0.038 0.000 0.733 23 N CB -0.491 37.975 38.487 -0.035 0.000 1.097 23 N HN 0.689 nan 8.380 nan 0.000 0.558 24 Q N -0.395 119.371 119.800 -0.056 0.000 2.372 24 Q HA 0.487 4.826 4.340 -0.001 0.000 0.273 24 Q C -1.205 174.752 176.000 -0.072 0.000 1.078 24 Q CA -1.016 54.752 55.803 -0.060 0.000 0.806 24 Q CB 1.978 30.672 28.738 -0.073 0.000 1.332 24 Q HN 0.180 nan 8.270 nan 0.000 0.435 25 L N 3.230 124.407 121.223 -0.077 0.000 2.281 25 L HA 0.446 4.785 4.340 -0.001 0.000 0.285 25 L C -1.344 175.428 176.870 -0.164 0.000 1.074 25 L CA 0.241 55.016 54.840 -0.108 0.000 0.817 25 L CB 0.472 42.486 42.059 -0.075 0.000 1.168 25 L HN 0.488 nan 8.230 nan 0.000 0.434 26 L N 4.157 125.173 121.223 -0.345 0.000 2.319 26 L HA 0.803 5.142 4.340 -0.001 0.000 0.267 26 L C -0.206 176.473 176.870 -0.318 0.000 1.011 26 L CA -1.025 53.582 54.840 -0.389 0.000 0.818 26 L CB 1.797 43.472 42.059 -0.639 0.000 1.316 26 L HN 0.638 nan 8.230 nan 0.000 0.432 27 A N 0.885 123.657 122.820 -0.080 0.000 2.273 27 A HA 0.693 5.012 4.320 -0.001 0.000 0.320 27 A C 0.159 177.854 177.584 0.185 0.000 1.358 27 A CA -0.334 51.756 52.037 0.087 0.000 0.910 27 A CB 0.556 19.626 19.000 0.116 0.000 1.159 27 A HN 0.777 nan 8.150 nan 0.000 0.526 28 G N 1.304 110.328 108.800 0.374 0.000 2.476 28 G HA2 0.525 4.485 3.960 -0.001 0.000 0.286 28 G HA3 0.525 4.485 3.960 -0.001 0.000 0.286 28 G C 0.443 175.467 174.900 0.207 0.000 1.177 28 G CA 0.133 45.478 45.100 0.409 0.000 0.870 28 G HN 0.998 nan 8.290 nan 0.000 0.528 29 G N -0.869 108.030 108.800 0.165 0.000 2.532 29 G HA2 0.374 4.333 3.960 -0.001 0.000 0.291 29 G HA3 0.374 4.333 3.960 -0.001 0.000 0.291 29 G C 0.914 175.866 174.900 0.087 0.000 1.349 29 G CA -0.548 44.627 45.100 0.124 0.000 1.038 29 G HN 0.541 nan 8.290 nan 0.000 0.518 30 L N -0.927 120.331 121.223 0.059 0.000 2.131 30 L HA -0.005 4.335 4.340 -0.001 0.000 0.210 30 L C 2.586 179.409 176.870 -0.078 0.000 1.092 30 L CA 2.043 56.864 54.840 -0.032 0.000 0.759 30 L CB -0.853 41.151 42.059 -0.091 0.000 0.903 30 L HN 0.652 nan 8.230 nan 0.000 0.435 31 H N -1.232 117.828 119.070 -0.015 0.000 2.326 31 H HA 0.017 4.573 4.556 -0.000 0.000 0.301 31 H C 2.186 177.477 175.328 -0.061 0.000 1.081 31 H CA 1.486 57.516 56.048 -0.030 0.000 1.334 31 H CB -0.305 29.446 29.762 -0.019 0.000 1.385 31 H HN 0.435 nan 8.280 nan 0.000 0.504 32 A N 0.731 123.586 122.820 0.058 0.000 1.933 32 A HA -0.233 4.087 4.320 -0.001 0.000 0.218 32 A C 2.135 179.606 177.584 -0.189 0.000 1.175 32 A CA 1.754 53.730 52.037 -0.102 0.000 0.628 32 A CB -0.479 18.454 19.000 -0.112 0.000 0.814 32 A HN 0.547 nan 8.150 nan 0.000 0.444 33 E N -0.294 119.840 120.200 -0.109 0.000 2.219 33 E HA -0.208 4.142 4.350 -0.001 0.000 0.198 33 E C 1.169 177.709 176.600 -0.100 0.000 0.998 33 E CA 1.142 57.481 56.400 -0.102 0.000 0.818 33 E CB 0.064 29.735 29.700 -0.049 0.000 0.741 33 E HN 0.355 nan 8.360 nan 0.000 0.477 34 K N -0.380 119.966 120.400 -0.089 0.000 2.426 34 K HA 0.032 4.351 4.320 -0.001 0.000 0.193 34 K C 1.589 178.143 176.600 -0.077 0.000 1.028 34 K CA 0.272 56.514 56.287 -0.075 0.000 1.047 34 K CB 0.733 33.193 32.500 -0.066 0.000 0.821 34 K HN 0.105 nan 8.250 nan 0.000 0.513 35 V N 1.189 121.038 119.914 -0.108 0.000 2.806 35 V HA 0.116 4.235 4.120 -0.001 0.000 0.239 35 V C 1.026 177.038 176.094 -0.137 0.000 1.113 35 V CA 0.353 62.586 62.300 -0.112 0.000 1.137 35 V CB 0.113 31.862 31.823 -0.122 0.000 0.865 35 V HN 0.133 nan 8.190 nan 0.000 0.482 36 I N -0.770 119.668 120.570 -0.221 0.000 2.693 36 I HA 0.562 4.731 4.170 -0.001 0.000 0.303 36 I C -0.661 175.360 176.117 -0.160 0.000 1.025 36 I CA -0.966 60.207 61.300 -0.211 0.000 1.086 36 I CB 1.632 39.425 38.000 -0.346 0.000 1.268 36 I HN 0.077 nan 8.210 nan 0.000 0.440 37 K N 2.630 122.988 120.400 -0.070 0.000 2.174 37 K HA 0.525 4.844 4.320 -0.001 0.000 0.275 37 K C 0.489 177.105 176.600 0.027 0.000 1.015 37 K CA -0.510 55.762 56.287 -0.024 0.000 0.933 37 K CB 1.165 33.662 32.500 -0.005 0.000 1.025 37 K HN 0.902 nan 8.250 nan 0.000 0.463 38 G N 1.434 110.262 108.800 0.047 0.000 2.491 38 G HA2 -0.040 3.919 3.960 -0.001 0.000 0.238 38 G HA3 -0.040 3.919 3.960 -0.001 0.000 0.238 38 G C -0.394 174.566 174.900 0.099 0.000 1.277 38 G CA -0.164 45.000 45.100 0.106 0.000 0.851 38 G HN 0.584 nan 8.290 nan 0.000 0.573 39 E N 0.837 121.112 120.200 0.125 0.000 2.316 39 E HA 0.143 4.493 4.350 -0.001 0.000 0.275 39 E C 0.256 176.896 176.600 0.067 0.000 1.029 39 E CA -0.134 56.321 56.400 0.091 0.000 0.871 39 E CB 0.448 30.203 29.700 0.091 0.000 1.022 39 E HN 0.481 nan 8.360 nan 0.000 0.418 40 E N 4.274 124.504 120.200 0.049 0.000 2.257 40 E HA 0.109 4.458 4.350 -0.001 0.000 0.278 40 E C -0.219 176.408 176.600 0.045 0.000 1.049 40 E CA -0.366 56.058 56.400 0.039 0.000 0.876 40 E CB 0.666 30.379 29.700 0.022 0.000 1.035 40 E HN 0.429 nan 8.360 nan 0.000 0.419 41 I N 2.798 123.405 120.570 0.062 0.000 2.325 41 I HA 0.076 4.245 4.170 -0.001 0.000 0.291 41 I C 0.489 176.653 176.117 0.079 0.000 1.019 41 I CA -0.225 61.110 61.300 0.057 0.000 1.302 41 I CB 0.931 38.963 38.000 0.054 0.000 1.401 41 I HN 0.306 nan 8.210 nan 0.000 0.485 42 S N 5.433 121.163 115.700 0.049 0.000 2.545 42 S HA 0.561 5.030 4.470 -0.001 0.000 0.275 42 S C 0.033 174.661 174.600 0.048 0.000 1.299 42 S CA -0.486 57.743 58.200 0.048 0.000 1.048 42 S CB 1.440 64.650 63.200 0.018 0.000 0.938 42 S HN 0.380 nan 8.310 nan 0.000 0.496 43 V N 3.548 123.500 119.914 0.065 0.000 2.760 43 V HA 0.703 4.823 4.120 -0.001 0.000 0.309 43 V C -0.520 175.580 176.094 0.009 0.000 1.077 43 V CA -0.770 61.553 62.300 0.039 0.000 0.910 43 V CB 1.863 33.678 31.823 -0.013 0.000 1.008 43 V HN 0.765 nan 8.190 nan 0.000 0.424 44 V N 2.508 122.423 119.914 0.001 0.000 2.971 44 V HA 0.804 4.924 4.120 -0.001 0.000 0.309 44 V C -3.057 173.084 176.094 0.078 0.000 1.130 44 V CA -2.645 59.628 62.300 -0.045 0.000 0.964 44 V CB 2.307 34.035 31.823 -0.158 0.000 1.029 44 V HN 0.668 nan 8.190 nan 0.000 0.427 45 P HA 0.326 nan 4.420 nan 0.000 0.277 45 P C -0.988 176.429 177.300 0.195 0.000 1.240 45 P CA -0.094 63.103 63.100 0.163 0.000 0.798 45 P CB 0.359 32.161 31.700 0.171 0.000 0.979 46 N N 1.243 120.034 118.700 0.151 0.000 2.589 46 N HA 0.117 4.856 4.740 -0.001 0.000 0.232 46 N C 0.674 176.248 175.510 0.107 0.000 1.015 46 N CA -0.484 52.641 53.050 0.124 0.000 0.931 46 N CB 0.140 38.680 38.487 0.089 0.000 1.150 46 N HN 0.161 nan 8.380 nan 0.000 0.512 47 R N 2.183 122.738 120.500 0.092 0.000 2.339 47 R HA -0.021 4.318 4.340 -0.001 0.000 0.199 47 R C 1.403 177.726 176.300 0.037 0.000 1.018 47 R CA 0.692 56.829 56.100 0.061 0.000 1.036 47 R CB 0.115 30.435 30.300 0.032 0.000 0.899 47 R HN 0.488 nan 8.270 nan 0.000 0.473 48 A N 0.433 123.275 122.820 0.037 0.000 2.132 48 A HA 0.162 4.481 4.320 -0.001 0.000 0.213 48 A C 0.825 178.435 177.584 0.043 0.000 1.154 48 A CA 0.308 52.360 52.037 0.026 0.000 0.753 48 A CB 0.229 19.238 19.000 0.015 0.000 0.826 48 A HN 0.080 nan 8.150 nan 0.000 0.469 49 L N -1.096 120.170 121.223 0.071 0.000 2.335 49 L HA 0.332 4.671 4.340 -0.001 0.000 0.268 49 L C -0.199 176.724 176.870 0.088 0.000 1.016 49 L CA -1.125 53.777 54.840 0.102 0.000 0.805 49 L CB 0.502 42.673 42.059 0.186 0.000 1.311 49 L HN 0.045 nan 8.230 nan 0.000 0.456 50 D N 0.667 121.109 120.400 0.070 0.000 2.389 50 D HA 0.047 4.686 4.640 -0.001 0.000 0.263 50 D C 0.745 177.058 176.300 0.022 0.000 1.255 50 D CA 0.263 54.273 54.000 0.017 0.000 0.914 50 D CB 1.693 42.468 40.800 -0.042 0.000 1.116 50 D HN 0.624 nan 8.370 nan 0.000 0.502 51 A N 3.376 126.214 122.820 0.029 0.000 1.978 51 A HA -0.208 4.111 4.320 -0.001 0.000 0.220 51 A C 2.161 179.754 177.584 0.015 0.000 1.170 51 A CA 1.892 53.952 52.037 0.039 0.000 0.636 51 A CB -0.474 18.550 19.000 0.040 0.000 0.810 51 A HN 0.650 nan 8.150 nan 0.000 0.448 52 S N -0.414 115.277 115.700 -0.016 0.000 2.474 52 S HA 0.021 4.490 4.470 -0.001 0.000 0.235 52 S C 1.362 175.919 174.600 -0.073 0.000 0.997 52 S CA 1.181 59.359 58.200 -0.036 0.000 0.949 52 S CB -0.492 62.681 63.200 -0.045 0.000 0.766 52 S HN 0.477 nan 8.310 nan 0.000 0.517 53 L N 1.053 122.206 121.223 -0.116 0.000 2.607 53 L HA 0.268 4.608 4.340 -0.001 0.000 0.228 53 L C 0.307 177.161 176.870 -0.027 0.000 1.123 53 L CA -0.207 54.496 54.840 -0.228 0.000 0.890 53 L CB -0.565 41.080 42.059 -0.690 0.000 1.103 53 L HN 0.183 nan 8.230 nan 0.000 0.468 54 S N 0.390 116.117 115.700 0.046 0.000 3.608 54 S HA -0.080 4.390 4.470 -0.001 0.000 0.382 54 S C -2.166 172.554 174.600 0.201 0.000 0.945 54 S CA -0.171 58.089 58.200 0.100 0.000 1.256 54 S CB -1.425 61.802 63.200 0.044 0.000 0.913 54 S HN 0.308 nan 8.310 nan 0.000 0.518 55 P HA 0.434 nan 4.420 nan 0.000 0.276 55 P C -0.062 177.340 177.300 0.171 0.000 1.235 55 P CA -0.187 63.076 63.100 0.271 0.000 0.772 55 P CB 1.253 33.119 31.700 0.278 0.000 0.871 56 V N 1.847 121.857 119.914 0.159 0.000 3.078 56 V HA 0.637 4.757 4.120 -0.001 0.000 0.311 56 V C -0.576 175.613 176.094 0.157 0.000 1.138 56 V CA -1.174 61.214 62.300 0.147 0.000 1.007 56 V CB 2.345 34.251 31.823 0.138 0.000 1.045 56 V HN 0.308 nan 8.190 nan 0.000 0.432 57 I N 3.125 123.774 120.570 0.131 0.000 2.433 57 I HA 0.529 4.699 4.170 -0.001 0.000 0.292 57 I C -0.787 175.391 176.117 0.102 0.000 1.001 57 I CA -0.609 60.779 61.300 0.147 0.000 1.119 57 I CB 1.919 39.983 38.000 0.107 0.000 1.289 57 I HN 0.478 nan 8.210 nan 0.000 0.438 58 L N 5.455 126.746 121.223 0.113 0.000 2.329 58 L HA 0.829 5.169 4.340 -0.001 0.000 0.279 58 L C 0.286 177.180 176.870 0.041 0.000 1.014 58 L CA -0.446 54.402 54.840 0.015 0.000 0.814 58 L CB 1.794 43.771 42.059 -0.136 0.000 1.257 58 L HN 0.688 nan 8.230 nan 0.000 0.424 59 G N 1.238 110.049 108.800 0.018 0.000 2.733 59 G HA2 0.770 4.729 3.960 -0.001 0.000 0.288 59 G HA3 0.770 4.729 3.960 -0.001 0.000 0.288 59 G C -1.131 173.779 174.900 0.016 0.000 1.373 59 G CA -0.497 44.618 45.100 0.025 0.000 0.895 59 G HN 0.549 nan 8.290 nan 0.000 0.479 60 V N -3.462 116.464 119.914 0.021 0.000 3.156 60 V HA 0.753 4.872 4.120 -0.001 0.000 0.310 60 V C -0.074 176.034 176.094 0.023 0.000 1.234 60 V CA -0.902 61.411 62.300 0.022 0.000 1.065 60 V CB 1.132 32.968 31.823 0.022 0.000 1.088 60 V HN 0.981 nan 8.190 nan 0.000 0.451 61 Q N 0.800 120.616 119.800 0.027 0.000 2.453 61 Q HA -0.138 4.201 4.340 -0.001 0.000 0.330 61 Q C 1.074 177.085 176.000 0.018 0.000 1.417 61 Q CA 0.914 56.732 55.803 0.025 0.000 0.902 61 Q CB -1.844 26.909 28.738 0.026 0.000 1.154 61 Q HN 2.361 nan 8.270 nan 0.000 0.395 62 G N -1.455 107.355 108.800 0.017 0.000 2.179 62 G HA2 -0.144 3.815 3.960 -0.001 0.000 0.257 62 G HA3 -0.144 3.815 3.960 -0.001 0.000 0.257 62 G C 0.765 175.670 174.900 0.007 0.000 1.010 62 G CA 0.733 45.840 45.100 0.011 0.000 0.736 62 G HN 1.755 nan 8.290 nan 0.000 0.513 63 G N -1.443 107.362 108.800 0.009 0.000 2.143 63 G HA2 -0.028 3.932 3.960 -0.001 0.000 0.249 63 G HA3 -0.028 3.932 3.960 -0.001 0.000 0.249 63 G C 1.519 176.420 174.900 0.001 0.000 0.981 63 G CA 1.568 46.670 45.100 0.003 0.000 0.665 63 G HN 2.260 nan 8.290 nan 0.000 0.528 64 S N -1.266 114.438 115.700 0.007 0.000 2.489 64 S HA 0.283 4.753 4.470 -0.001 0.000 0.228 64 S C 0.810 175.416 174.600 0.009 0.000 0.995 64 S CA 1.189 59.392 58.200 0.006 0.000 0.934 64 S CB 0.281 63.487 63.200 0.010 0.000 0.771 64 S HN 0.687 nan 8.310 nan 0.000 0.522 65 Q N -0.653 119.158 119.800 0.018 0.000 2.389 65 Q HA 0.594 4.934 4.340 -0.001 0.000 0.277 65 Q C -1.661 174.368 176.000 0.049 0.000 1.082 65 Q CA -0.804 55.021 55.803 0.036 0.000 0.810 65 Q CB 2.324 31.086 28.738 0.041 0.000 1.374 65 Q HN 0.296 nan 8.270 nan 0.000 0.422 66 C N 1.360 120.718 119.300 0.097 0.000 2.634 66 C HA 0.548 5.008 4.460 -0.001 0.000 0.313 66 C C -0.019 175.123 174.990 0.254 0.000 1.198 66 C CA -0.776 58.333 59.018 0.152 0.000 1.605 66 C CB 0.998 28.802 27.740 0.108 0.000 2.196 66 C HN 0.731 nan 8.230 nan 0.000 0.486 67 L N 2.514 123.873 121.223 0.226 0.000 2.410 67 L HA 0.436 4.775 4.340 -0.001 0.000 0.273 67 L C 0.495 177.509 176.870 0.239 0.000 1.152 67 L CA 0.770 55.732 54.840 0.203 0.000 0.855 67 L CB 0.977 43.136 42.059 0.166 0.000 1.129 67 L HN 0.810 nan 8.230 nan 0.000 0.463 68 S N 1.495 117.209 115.700 0.023 0.000 2.570 68 S HA 0.337 4.806 4.470 -0.001 0.000 0.286 68 S C 0.168 174.641 174.600 -0.211 0.000 1.099 68 S CA -0.747 57.266 58.200 -0.311 0.000 0.913 68 S CB 1.691 64.476 63.200 -0.692 0.000 1.085 68 S HN 0.697 nan 8.310 nan 0.000 0.480 69 C N 2.792 121.926 119.300 -0.275 0.000 2.906 69 C HA 0.649 5.109 4.460 -0.001 0.000 0.274 69 C C 1.444 176.303 174.990 -0.218 0.000 1.257 69 C CA 0.166 59.053 59.018 -0.218 0.000 1.695 69 C CB -1.370 26.271 27.740 -0.165 0.000 1.958 69 C HN 1.292 nan 8.230 nan 0.000 0.619 70 G N 1.450 110.119 108.800 -0.218 0.000 2.725 70 G HA2 -0.156 3.803 3.960 -0.001 0.000 0.220 70 G HA3 -0.156 3.803 3.960 -0.001 0.000 0.220 70 G C 0.314 175.202 174.900 -0.021 0.000 1.357 70 G CA 0.346 45.353 45.100 -0.155 0.000 0.866 70 G HN 0.689 nan 8.290 nan 0.000 0.548 71 T N -2.495 112.052 114.554 -0.011 0.000 3.231 71 T HA 0.503 4.853 4.350 -0.001 0.000 0.292 71 T C 0.484 175.214 174.700 0.049 0.000 1.001 71 T CA 0.796 62.909 62.100 0.022 0.000 0.920 71 T CB 0.373 69.218 68.868 -0.039 0.000 1.140 71 T HN 0.729 nan 8.240 nan 0.000 0.525 72 E N 1.767 121.997 120.200 0.050 0.000 2.405 72 E HA 0.236 4.585 4.350 -0.001 0.000 0.253 72 E C 1.139 177.793 176.600 0.089 0.000 1.257 72 E CA -0.600 55.810 56.400 0.015 0.000 0.960 72 E CB 0.803 30.469 29.700 -0.057 0.000 1.077 72 E HN 0.429 nan 8.360 nan 0.000 0.512 73 K N -0.201 120.223 120.400 0.041 0.000 2.283 73 K HA -0.006 4.313 4.320 -0.001 0.000 0.202 73 K C 0.639 177.293 176.600 0.089 0.000 1.048 73 K CA 0.992 57.324 56.287 0.074 0.000 0.948 73 K CB 0.016 32.534 32.500 0.030 0.000 0.742 73 K HN 0.350 nan 8.250 nan 0.000 0.458 74 G N 1.688 110.440 108.800 -0.079 0.000 2.453 74 G HA2 0.473 4.433 3.960 -0.001 0.000 0.323 74 G HA3 0.473 4.433 3.960 -0.001 0.000 0.323 74 G C -3.045 171.398 174.900 -0.760 0.000 1.198 74 G CA -1.897 43.002 45.100 -0.336 0.000 0.959 74 G HN -0.082 nan 8.290 nan 0.000 0.482 75 P HA 0.398 nan 4.420 nan 0.000 0.280 75 P C -0.662 176.164 177.300 -0.791 0.000 1.244 75 P CA -0.349 61.863 63.100 -1.481 0.000 0.784 75 P CB 1.241 31.955 31.700 -1.644 0.000 0.913 76 I N 3.806 124.049 120.570 -0.545 0.000 2.529 76 I HA 0.170 4.340 4.170 -0.001 0.000 0.284 76 I C -0.462 175.525 176.117 -0.217 0.000 1.088 76 I CA -0.889 60.224 61.300 -0.311 0.000 1.062 76 I CB 1.542 39.402 38.000 -0.235 0.000 1.218 76 I HN 0.240 nan 8.210 nan 0.000 0.442 77 L N 7.482 128.622 121.223 -0.139 0.000 2.410 77 L HA 0.370 4.709 4.340 -0.001 0.000 0.273 77 L C -0.160 176.677 176.870 -0.056 0.000 1.144 77 L CA 0.749 55.553 54.840 -0.060 0.000 0.863 77 L CB 0.131 42.191 42.059 0.001 0.000 1.140 77 L HN 0.649 nan 8.230 nan 0.000 0.463 78 K N 4.165 124.536 120.400 -0.048 0.000 2.546 78 K HA 0.526 4.846 4.320 -0.001 0.000 0.264 78 K C -1.867 174.731 176.600 -0.004 0.000 0.937 78 K CA -0.486 55.779 56.287 -0.037 0.000 0.833 78 K CB 1.060 33.526 32.500 -0.057 0.000 1.378 78 K HN 0.521 nan 8.250 nan 0.000 0.432 79 L N 3.302 124.532 121.223 0.012 0.000 2.305 79 L HA 0.417 4.757 4.340 -0.001 0.000 0.281 79 L C 0.002 176.912 176.870 0.066 0.000 1.085 79 L CA -0.466 54.403 54.840 0.048 0.000 0.813 79 L CB 1.091 43.168 42.059 0.031 0.000 1.157 79 L HN 0.561 nan 8.230 nan 0.000 0.436 80 E N 3.996 124.277 120.200 0.136 0.000 2.212 80 E HA 0.308 4.658 4.350 -0.001 0.000 0.268 80 E C -2.241 174.434 176.600 0.125 0.000 0.902 80 E CA -2.254 54.240 56.400 0.157 0.000 0.779 80 E CB 1.730 31.612 29.700 0.304 0.000 1.172 80 E HN 0.207 nan 8.360 nan 0.000 0.409 81 P HA 0.028 nan 4.420 nan 0.000 0.237 81 P C -0.476 176.841 177.300 0.028 0.000 1.701 81 P CA 0.266 63.393 63.100 0.045 0.000 0.955 81 P CB 0.035 31.755 31.700 0.034 0.000 1.937 82 V N 1.069 120.990 119.914 0.012 0.000 2.656 82 V HA 0.403 4.523 4.120 -0.001 0.000 0.307 82 V C -0.400 175.652 176.094 -0.070 0.000 1.051 82 V CA -1.237 61.032 62.300 -0.052 0.000 0.893 82 V CB 2.122 33.861 31.823 -0.139 0.000 0.999 82 V HN -0.010 nan 8.190 nan 0.000 0.426 83 N N 3.946 122.610 118.700 -0.059 0.000 2.513 83 N HA 0.185 4.924 4.740 -0.001 0.000 0.268 83 N C 1.092 176.562 175.510 -0.066 0.000 1.180 83 N CA 0.267 53.291 53.050 -0.044 0.000 0.948 83 N CB 1.032 39.505 38.487 -0.022 0.000 1.083 83 N HN 0.804 nan 8.380 nan 0.000 0.455 84 I N 3.146 123.688 120.570 -0.047 0.000 2.423 84 I HA -0.247 3.923 4.170 -0.001 0.000 0.254 84 I C 1.263 177.384 176.117 0.006 0.000 1.151 84 I CA 1.046 62.320 61.300 -0.043 0.000 1.421 84 I CB 0.111 38.097 38.000 -0.023 0.000 1.079 84 I HN 0.730 nan 8.210 nan 0.000 0.431 85 M N -0.262 119.353 119.600 0.024 0.000 2.319 85 M HA -0.160 4.320 4.480 -0.001 0.000 0.265 85 M C 2.033 178.389 176.300 0.092 0.000 1.068 85 M CA 1.296 56.656 55.300 0.099 0.000 1.118 85 M CB -1.217 31.427 32.600 0.073 0.000 1.395 85 M HN 0.352 nan 8.290 nan 0.000 0.435 86 E N 0.777 120.985 120.200 0.014 0.000 2.072 86 E HA -0.139 4.211 4.350 -0.001 0.000 0.191 86 E C 2.046 178.623 176.600 -0.038 0.000 0.985 86 E CA 0.838 57.227 56.400 -0.018 0.000 0.801 86 E CB 0.102 29.772 29.700 -0.049 0.000 0.750 86 E HN 0.454 nan 8.360 nan 0.000 0.452 87 L N 0.098 121.280 121.223 -0.068 0.000 2.093 87 L HA -0.156 4.184 4.340 -0.001 0.000 0.208 87 L C 2.594 179.472 176.870 0.012 0.000 1.085 87 L CA 1.122 55.906 54.840 -0.093 0.000 0.755 87 L CB -0.620 41.316 42.059 -0.204 0.000 0.904 87 L HN 0.275 nan 8.230 nan 0.000 0.435 88 Y N 0.994 121.257 120.300 -0.061 0.000 2.145 88 Y HA -0.213 4.337 4.550 -0.001 0.000 0.286 88 Y C 2.222 178.111 175.900 -0.019 0.000 1.145 88 Y CA 1.534 59.618 58.100 -0.026 0.000 1.148 88 Y CB -0.194 38.259 38.460 -0.011 0.000 0.981 88 Y HN 0.003 nan 8.280 nan 0.000 0.507 89 L N -0.319 120.830 121.223 -0.123 0.000 2.341 89 L HA 0.144 4.484 4.340 -0.001 0.000 0.214 89 L C 1.467 178.254 176.870 -0.138 0.000 1.115 89 L CA 0.226 54.940 54.840 -0.209 0.000 0.820 89 L CB -0.864 41.148 42.059 -0.078 0.000 0.944 89 L HN 0.236 nan 8.230 nan 0.000 0.452 90 G N 0.136 108.883 108.800 -0.089 0.000 2.406 90 G HA2 0.335 4.295 3.960 -0.001 0.000 0.251 90 G HA3 0.335 4.295 3.960 -0.001 0.000 0.251 90 G C 0.283 175.143 174.900 -0.067 0.000 1.271 90 G CA -0.081 44.978 45.100 -0.068 0.000 0.859 90 G HN 0.255 nan 8.290 nan 0.000 0.540 91 A N 2.660 125.448 122.820 -0.054 0.000 3.063 91 A HA 0.479 4.799 4.320 -0.001 0.000 0.263 91 A C 0.653 178.219 177.584 -0.030 0.000 1.736 91 A CA -0.077 51.933 52.037 -0.044 0.000 1.408 91 A CB -0.345 18.631 19.000 -0.039 0.000 1.108 91 A HN 0.576 nan 8.150 nan 0.000 0.621 92 K N 0.238 120.622 120.400 -0.027 0.000 2.501 92 K HA 0.250 4.569 4.320 -0.001 0.000 0.252 92 K C 0.582 177.179 176.600 -0.005 0.000 0.934 92 K CA -0.496 55.783 56.287 -0.014 0.000 0.797 92 K CB 1.487 33.980 32.500 -0.012 0.000 1.270 92 K HN 0.378 nan 8.250 nan 0.000 0.431 93 E N 1.283 121.484 120.200 0.002 0.000 2.085 93 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 93 E C -0.423 176.191 176.600 0.023 0.000 0.994 93 E CA 1.587 57.991 56.400 0.007 0.000 0.801 93 E CB 0.031 29.730 29.700 -0.001 0.000 0.743 93 E HN 0.714 nan 8.360 nan 0.000 0.453 94 S N -0.012 115.718 115.700 0.050 0.000 3.614 94 S HA -0.250 4.220 4.470 -0.001 0.000 0.360 94 S C 0.631 175.293 174.600 0.103 0.000 1.023 94 S CA 0.972 59.254 58.200 0.137 0.000 1.114 94 S CB -1.223 62.042 63.200 0.109 0.000 0.907 94 S HN 0.401 nan 8.310 nan 0.000 0.470 95 K N 1.651 122.051 120.400 0.000 0.000 2.097 95 K HA -0.143 4.176 4.320 -0.001 0.000 0.206 95 K C 2.214 178.707 176.600 -0.179 0.000 1.049 95 K CA 1.669 57.896 56.287 -0.100 0.000 0.933 95 K CB -0.228 32.197 32.500 -0.125 0.000 0.717 95 K HN 0.694 nan 8.250 nan 0.000 0.442 96 S N -0.507 115.091 115.700 -0.170 0.000 2.474 96 S HA -0.101 4.368 4.470 -0.001 0.000 0.235 96 S C 1.319 175.669 174.600 -0.416 0.000 0.997 96 S CA 0.657 58.679 58.200 -0.297 0.000 0.949 96 S CB -0.305 62.701 63.200 -0.322 0.000 0.766 96 S HN 0.249 nan 8.310 nan 0.000 0.517 97 F N 2.046 121.890 119.950 -0.177 0.000 2.693 97 F HA 0.351 4.877 4.527 -0.001 0.000 0.303 97 F C 0.758 176.440 175.800 -0.197 0.000 1.097 97 F CA -0.164 57.754 58.000 -0.136 0.000 1.330 97 F CB 0.217 39.186 39.000 -0.051 0.000 1.067 97 F HN 0.081 nan 8.300 nan 0.000 0.565 98 T N 0.249 114.666 114.554 -0.229 0.000 2.855 98 T HA 0.540 4.889 4.350 -0.001 0.000 0.281 98 T C -0.861 173.436 174.700 -0.671 0.000 1.007 98 T CA -0.252 61.675 62.100 -0.288 0.000 1.009 98 T CB 1.466 70.201 68.868 -0.223 0.000 0.983 98 T HN -0.246 nan 8.240 nan 0.000 0.455 99 F N 0.835 120.687 119.950 -0.163 0.000 2.563 99 F HA 0.479 5.006 4.527 -0.000 0.000 0.316 99 F C -0.505 175.233 175.800 -0.105 0.000 1.076 99 F CA -1.181 56.732 58.000 -0.145 0.000 0.921 99 F CB 1.528 40.548 39.000 0.034 0.000 1.209 99 F HN 0.539 nan 8.300 nan 0.000 0.462 100 Y N 2.108 122.507 120.300 0.165 0.000 2.367 100 Y HA 0.365 4.914 4.550 -0.001 0.000 0.342 100 Y C 0.446 176.338 175.900 -0.013 0.000 0.979 100 Y CA -0.888 57.243 58.100 0.053 0.000 1.161 100 Y CB 1.059 39.515 38.460 -0.007 0.000 1.155 100 Y HN 0.414 nan 8.280 nan 0.000 0.503 101 R N 4.399 124.934 120.500 0.058 0.000 2.340 101 R HA 0.286 4.625 4.340 -0.001 0.000 0.300 101 R C -0.568 175.601 176.300 -0.219 0.000 1.069 101 R CA -0.546 55.355 56.100 -0.331 0.000 0.984 101 R CB 0.662 30.734 30.300 -0.380 0.000 1.003 101 R HN 0.728 nan 8.270 nan 0.000 0.459 102 R N 3.745 124.074 120.500 -0.286 0.000 2.320 102 R HA 0.082 4.422 4.340 -0.001 0.000 0.319 102 R C -1.160 175.035 176.300 -0.175 0.000 0.969 102 R CA -0.569 55.447 56.100 -0.140 0.000 0.857 102 R CB 0.825 31.100 30.300 -0.043 0.000 1.160 102 R HN 0.575 nan 8.270 nan 0.000 0.491 103 D N 5.444 125.776 120.400 -0.114 0.000 2.336 103 D HA 0.063 4.702 4.640 -0.001 0.000 0.249 103 D C 0.312 176.586 176.300 -0.043 0.000 1.213 103 D CA -0.004 53.955 54.000 -0.069 0.000 0.870 103 D CB 0.891 41.684 40.800 -0.011 0.000 1.076 103 D HN 0.628 nan 8.370 nan 0.000 0.483 104 M N 2.449 122.021 119.600 -0.048 0.000 2.560 104 M HA 0.263 4.742 4.480 -0.001 0.000 0.297 104 M C 1.161 177.449 176.300 -0.021 0.000 1.201 104 M CA -0.342 54.934 55.300 -0.039 0.000 0.973 104 M CB 0.820 33.384 32.600 -0.059 0.000 1.401 104 M HN 0.605 nan 8.290 nan 0.000 0.497 105 G N 1.083 109.884 108.800 0.002 0.000 3.185 105 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.242 105 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.242 105 G C 0.366 175.292 174.900 0.042 0.000 1.754 105 G CA -0.194 44.920 45.100 0.024 0.000 1.225 105 G HN 0.278 nan 8.290 nan 0.000 0.539 106 L N 2.282 123.520 121.223 0.024 0.000 2.217 106 L HA 0.257 4.597 4.340 -0.001 0.000 0.211 106 L C 1.760 178.581 176.870 -0.082 0.000 1.107 106 L CA 1.706 56.572 54.840 0.045 0.000 0.783 106 L CB -0.622 41.481 42.059 0.073 0.000 0.919 106 L HN 0.821 nan 8.230 nan 0.000 0.442 107 T N -4.378 110.090 114.554 -0.143 0.000 2.887 107 T HA 0.641 4.990 4.350 -0.001 0.000 0.292 107 T C -0.384 174.282 174.700 -0.058 0.000 1.087 107 T CA -0.700 61.291 62.100 -0.181 0.000 1.009 107 T CB 2.525 71.189 68.868 -0.340 0.000 1.203 107 T HN -0.113 nan 8.240 nan 0.000 0.518 108 S N 0.573 116.268 115.700 -0.007 0.000 2.569 108 S HA 0.824 5.294 4.470 -0.001 0.000 0.280 108 S C -0.546 173.968 174.600 -0.142 0.000 1.111 108 S CA -0.919 57.184 58.200 -0.161 0.000 0.887 108 S CB 1.834 64.812 63.200 -0.371 0.000 1.095 108 S HN 1.157 nan 8.310 nan 0.000 0.476 109 S N 0.673 116.204 115.700 -0.282 0.000 2.621 109 S HA 0.856 5.325 4.470 -0.001 0.000 0.302 109 S C -1.293 173.065 174.600 -0.402 0.000 1.093 109 S CA -0.678 57.502 58.200 -0.032 0.000 1.017 109 S CB 0.580 63.843 63.200 0.105 0.000 1.077 109 S HN 0.464 nan 8.310 nan 0.000 0.517 110 F N 0.338 120.423 119.950 0.225 0.000 2.553 110 F HA 0.450 4.977 4.527 -0.001 0.000 0.335 110 F C 0.167 176.085 175.800 0.198 0.000 1.148 110 F CA -0.528 57.529 58.000 0.094 0.000 0.963 110 F CB 1.764 40.615 39.000 -0.249 0.000 1.217 110 F HN 0.751 nan 8.300 nan 0.000 0.441 111 E N 1.946 122.247 120.200 0.169 0.000 2.197 111 E HA 0.286 4.635 4.350 -0.001 0.000 0.281 111 E C -0.302 176.294 176.600 -0.007 0.000 0.995 111 E CA -0.473 55.770 56.400 -0.262 0.000 0.808 111 E CB 1.444 30.792 29.700 -0.587 0.000 1.093 111 E HN 0.510 nan 8.360 nan 0.000 0.394 112 S N 3.027 118.707 115.700 -0.032 0.000 2.525 112 S HA 0.085 4.555 4.470 -0.001 0.000 0.285 112 S C 0.920 175.340 174.600 -0.300 0.000 1.283 112 S CA 0.374 58.431 58.200 -0.239 0.000 1.072 112 S CB 0.905 64.086 63.200 -0.032 0.000 0.867 112 S HN 0.614 nan 8.310 nan 0.000 0.492 113 A N 5.079 127.555 122.820 -0.574 0.000 1.970 113 A HA 0.252 4.571 4.320 -0.001 0.000 0.216 113 A C 2.261 179.663 177.584 -0.303 0.000 1.170 113 A CA 1.277 52.935 52.037 -0.631 0.000 0.645 113 A CB -1.015 17.414 19.000 -0.951 0.000 0.816 113 A HN 1.171 nan 8.150 nan 0.000 0.447 114 A N -1.916 120.703 122.820 -0.335 0.000 2.016 114 A HA 0.242 4.562 4.320 -0.001 0.000 0.217 114 A C 0.373 177.591 177.584 -0.611 0.000 1.162 114 A CA 0.549 52.321 52.037 -0.443 0.000 0.662 114 A CB -0.228 18.469 19.000 -0.504 0.000 0.812 114 A HN 0.480 nan 8.150 nan 0.000 0.450 115 Y N -0.310 119.915 120.300 -0.125 0.000 2.787 115 Y HA 0.368 4.918 4.550 -0.001 0.000 0.352 115 Y C -2.730 173.254 175.900 0.140 0.000 1.027 115 Y CA -3.157 54.936 58.100 -0.011 0.000 1.219 115 Y CB 0.455 38.828 38.460 -0.146 0.000 1.110 115 Y HN 0.060 nan 8.280 nan 0.000 0.614 116 P HA 0.039 nan 4.420 nan 0.000 0.263 116 P C 1.013 178.424 177.300 0.185 0.000 1.175 116 P CA 1.814 64.998 63.100 0.141 0.000 0.761 116 P CB 0.688 32.449 31.700 0.100 0.000 0.794 117 G N 0.647 109.479 108.800 0.054 0.000 2.195 117 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.246 117 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.246 117 G C -0.579 174.308 174.900 -0.022 0.000 0.984 117 G CA -0.639 44.494 45.100 0.055 0.000 0.633 117 G HN 0.394 nan 8.290 nan 0.000 0.525 118 W N 0.125 121.418 121.300 -0.012 0.000 2.433 118 W HA 0.777 5.437 4.660 -0.001 0.000 0.315 118 W C -0.231 176.255 176.519 -0.055 0.000 1.087 118 W CA -0.903 56.493 57.345 0.085 0.000 1.205 118 W CB 0.719 30.215 29.460 0.059 0.000 1.288 118 W HN 0.004 nan 8.180 nan 0.000 0.504 119 F N 2.643 122.784 119.950 0.320 0.000 2.546 119 F HA 0.480 5.007 4.527 -0.001 0.000 0.320 119 F C 0.246 176.225 175.800 0.298 0.000 1.076 119 F CA -1.287 56.890 58.000 0.296 0.000 0.928 119 F CB 0.903 40.019 39.000 0.194 0.000 1.189 119 F HN -0.111 nan 8.300 nan 0.000 0.465 120 L N 3.070 124.557 121.223 0.439 0.000 2.490 120 L HA 0.294 4.634 4.340 -0.001 0.000 0.274 120 L C -0.005 177.138 176.870 0.455 0.000 1.201 120 L CA 0.058 55.054 54.840 0.259 0.000 0.869 120 L CB 0.110 42.085 42.059 -0.140 0.000 1.123 120 L HN 0.878 nan 8.230 nan 0.000 0.484 121 C N 0.488 120.020 119.300 0.386 0.000 3.288 121 C HA 0.869 5.328 4.460 -0.001 0.000 0.318 121 C C -0.049 175.102 174.990 0.268 0.000 1.356 121 C CA -0.570 58.654 59.018 0.344 0.000 1.359 121 C CB 1.451 29.316 27.740 0.208 0.000 1.688 121 C HN 0.871 nan 8.230 nan 0.000 0.467 122 T N -0.874 113.763 114.554 0.138 0.000 2.916 122 T HA 0.705 5.054 4.350 -0.001 0.000 0.292 122 T C -0.196 174.537 174.700 0.055 0.000 1.064 122 T CA -0.135 62.025 62.100 0.100 0.000 1.011 122 T CB 1.489 70.400 68.868 0.073 0.000 1.152 122 T HN 1.585 nan 8.240 nan 0.000 0.510 123 S N 0.530 116.265 115.700 0.058 0.000 2.632 123 S HA 0.425 4.894 4.470 -0.001 0.000 0.271 123 S C -1.764 172.865 174.600 0.048 0.000 1.260 123 S CA -1.612 56.619 58.200 0.051 0.000 1.010 123 S CB 0.506 63.737 63.200 0.053 0.000 0.965 123 S HN 0.574 nan 8.310 nan 0.000 0.534 124 P HA 0.084 nan 4.420 nan 0.000 0.225 124 P C -0.242 177.093 177.300 0.059 0.000 1.156 124 P CA 0.678 63.815 63.100 0.060 0.000 0.787 124 P CB 0.114 31.859 31.700 0.074 0.000 0.802 125 E N 0.019 120.252 120.200 0.056 0.000 2.349 125 E HA 0.373 4.723 4.350 -0.001 0.000 0.265 125 E C 0.253 176.892 176.600 0.065 0.000 1.064 125 E CA -0.373 56.060 56.400 0.055 0.000 0.886 125 E CB 0.834 30.563 29.700 0.048 0.000 1.036 125 E HN -0.027 nan 8.360 nan 0.000 0.413 126 A N 1.903 124.766 122.820 0.072 0.000 2.304 126 A HA 0.228 4.548 4.320 -0.001 0.000 0.271 126 A C -0.005 177.640 177.584 0.102 0.000 1.091 126 A CA -0.359 51.736 52.037 0.096 0.000 0.812 126 A CB 0.245 19.307 19.000 0.104 0.000 1.056 126 A HN 0.733 nan 8.150 nan 0.000 0.489 127 D N -0.129 120.355 120.400 0.140 0.000 2.723 127 D HA -0.132 4.507 4.640 -0.001 0.000 0.236 127 D C -0.032 176.316 176.300 0.078 0.000 1.138 127 D CA 1.471 55.559 54.000 0.147 0.000 0.676 127 D CB -1.107 39.801 40.800 0.179 0.000 1.069 127 D HN 0.717 nan 8.370 nan 0.000 0.430 128 Q N -0.667 119.163 119.800 0.050 0.000 2.297 128 Q HA 0.508 4.848 4.340 -0.001 0.000 0.268 128 Q C -2.461 173.542 176.000 0.004 0.000 1.045 128 Q CA -1.803 54.020 55.803 0.034 0.000 0.861 128 Q CB 2.067 30.831 28.738 0.043 0.000 1.344 128 Q HN -0.088 nan 8.270 nan 0.000 0.452 129 P HA 0.025 nan 4.420 nan 0.000 0.272 129 P C -0.884 176.424 177.300 0.014 0.000 1.223 129 P CA -0.215 62.876 63.100 -0.015 0.000 0.784 129 P CB 0.559 32.252 31.700 -0.012 0.000 0.923 130 V N 3.248 123.167 119.914 0.008 0.000 2.686 130 V HA 0.284 4.404 4.120 -0.001 0.000 0.295 130 V C 1.009 177.132 176.094 0.048 0.000 1.055 130 V CA 0.492 62.823 62.300 0.052 0.000 1.050 130 V CB 0.208 32.044 31.823 0.021 0.000 0.984 130 V HN 0.699 nan 8.190 nan 0.000 0.482 131 R N 4.056 124.610 120.500 0.091 0.000 3.145 131 R HA 0.806 5.146 4.340 -0.001 0.000 0.253 131 R C -1.718 174.676 176.300 0.156 0.000 1.289 131 R CA -1.071 55.085 56.100 0.093 0.000 1.030 131 R CB 1.298 31.651 30.300 0.088 0.000 1.387 131 R HN 0.408 nan 8.270 nan 0.000 0.466 132 L N -0.027 121.311 121.223 0.192 0.000 2.354 132 L HA 0.660 5.000 4.340 -0.001 0.000 0.269 132 L C -0.601 176.549 176.870 0.467 0.000 1.005 132 L CA -0.749 54.291 54.840 0.333 0.000 0.819 132 L CB 2.387 44.617 42.059 0.285 0.000 1.311 132 L HN 0.819 nan 8.230 nan 0.000 0.423 133 T N 0.630 115.477 114.554 0.488 0.000 2.853 133 T HA 0.370 4.719 4.350 -0.001 0.000 0.311 133 T C -1.349 173.357 174.700 0.011 0.000 1.307 133 T CA -0.527 61.734 62.100 0.268 0.000 1.019 133 T CB 1.811 70.767 68.868 0.147 0.000 1.264 133 T HN 0.594 nan 8.240 nan 0.000 0.497 134 Q N 2.003 121.573 119.800 -0.384 0.000 2.227 134 Q HA 0.504 4.844 4.340 -0.001 0.000 0.245 134 Q C -0.232 175.650 176.000 -0.197 0.000 0.926 134 Q CA -1.046 54.499 55.803 -0.430 0.000 0.895 134 Q CB 1.192 29.518 28.738 -0.687 0.000 1.230 134 Q HN 0.494 nan 8.270 nan 0.000 0.450 135 I N 3.118 123.586 120.570 -0.170 0.000 2.352 135 I HA 0.225 4.394 4.170 -0.001 0.000 0.290 135 I C -1.838 174.185 176.117 -0.156 0.000 1.036 135 I CA -2.002 59.178 61.300 -0.201 0.000 1.336 135 I CB -0.210 37.610 38.000 -0.301 0.000 1.407 135 I HN 0.382 nan 8.210 nan 0.000 0.497 136 P HA 0.154 nan 4.420 nan 0.000 0.272 136 P C 0.910 178.145 177.300 -0.108 0.000 1.223 136 P CA -0.388 62.646 63.100 -0.110 0.000 0.784 136 P CB 1.164 32.806 31.700 -0.097 0.000 0.923 137 E N 0.513 120.661 120.200 -0.088 0.000 2.072 137 E HA -0.118 4.231 4.350 -0.001 0.000 0.191 137 E C -0.327 176.220 176.600 -0.087 0.000 0.985 137 E CA 0.932 57.284 56.400 -0.080 0.000 0.801 137 E CB 0.170 29.832 29.700 -0.062 0.000 0.750 137 E HN 0.457 nan 8.360 nan 0.000 0.452 138 D N 1.478 121.826 120.400 -0.087 0.000 2.278 138 D HA 0.282 4.922 4.640 -0.001 0.000 0.245 138 D C -2.237 173.990 176.300 -0.121 0.000 1.052 138 D CA -1.401 52.541 54.000 -0.096 0.000 0.834 138 D CB 1.589 42.342 40.800 -0.077 0.000 1.194 138 D HN 0.066 nan 8.370 nan 0.000 0.481 139 P HA 0.452 nan 4.420 nan 0.000 0.272 139 P C -1.188 175.971 177.300 -0.235 0.000 1.230 139 P CA -0.414 62.559 63.100 -0.211 0.000 0.788 139 P CB 0.784 32.327 31.700 -0.262 0.000 0.949 140 A N 0.173 122.834 122.820 -0.265 0.000 2.604 140 A HA 0.373 4.692 4.320 -0.001 0.000 0.295 140 A C -0.404 177.045 177.584 -0.226 0.000 1.067 140 A CA -0.762 51.138 52.037 -0.230 0.000 0.683 140 A CB 0.187 19.136 19.000 -0.085 0.000 1.281 140 A HN 0.640 nan 8.150 nan 0.000 0.407 141 W N 0.372 121.662 121.300 -0.017 0.000 2.467 141 W HA -0.019 4.640 4.660 -0.001 0.000 0.275 141 W C 1.119 177.631 176.519 -0.012 0.000 1.239 141 W CA 1.241 58.577 57.345 -0.014 0.000 1.266 141 W CB 0.376 29.831 29.460 -0.009 0.000 1.112 141 W HN 0.836 nan 8.180 nan 0.000 0.576 142 D N -0.891 119.621 120.400 0.188 0.000 2.388 142 D HA 0.220 4.860 4.640 -0.001 0.000 0.221 142 D C 0.562 176.898 176.300 0.060 0.000 1.133 142 D CA -0.088 53.981 54.000 0.115 0.000 0.831 142 D CB -0.764 40.093 40.800 0.094 0.000 0.962 142 D HN -0.087 nan 8.370 nan 0.000 0.502 143 A N 0.870 123.708 122.820 0.030 0.000 2.271 143 A HA 0.583 4.903 4.320 -0.001 0.000 0.288 143 A C -2.379 175.204 177.584 -0.001 0.000 1.094 143 A CA -1.295 50.738 52.037 -0.006 0.000 0.828 143 A CB 0.041 19.009 19.000 -0.053 0.000 1.091 143 A HN -0.004 nan 8.150 nan 0.000 0.493 144 P HA 0.224 nan 4.420 nan 0.000 0.269 144 P C -0.884 176.398 177.300 -0.030 0.000 1.215 144 P CA 0.313 63.417 63.100 0.006 0.000 0.780 144 P CB 0.326 32.044 31.700 0.029 0.000 0.898 145 I N 1.741 122.284 120.570 -0.045 0.000 2.336 145 I HA 0.179 4.349 4.170 -0.001 0.000 0.292 145 I C 1.155 177.172 176.117 -0.166 0.000 0.991 145 I CA -0.029 61.198 61.300 -0.122 0.000 1.227 145 I CB 1.316 39.225 38.000 -0.152 0.000 1.366 145 I HN 0.383 nan 8.210 nan 0.000 0.466 146 T N -0.736 113.727 114.554 -0.152 0.000 3.085 146 T HA 0.248 4.597 4.350 -0.001 0.000 0.264 146 T C 0.148 174.829 174.700 -0.032 0.000 1.019 146 T CA -0.421 61.664 62.100 -0.026 0.000 0.910 146 T CB -0.146 68.707 68.868 -0.026 0.000 1.059 146 T HN 0.346 nan 8.240 nan 0.000 0.542 147 D N 1.163 121.407 120.400 -0.260 0.000 2.217 147 D HA 0.542 5.182 4.640 -0.001 0.000 0.243 147 D C -1.119 174.964 176.300 -0.361 0.000 1.054 147 D CA -0.254 53.643 54.000 -0.172 0.000 0.838 147 D CB 1.514 42.209 40.800 -0.175 0.000 1.162 147 D HN 0.203 nan 8.370 nan 0.000 0.472 148 F N 0.650 120.629 119.950 0.048 0.000 2.576 148 F HA 0.304 4.830 4.527 -0.001 0.000 0.313 148 F C -0.271 175.587 175.800 0.098 0.000 1.078 148 F CA -1.057 57.025 58.000 0.137 0.000 0.921 148 F CB 1.204 40.376 39.000 0.287 0.000 1.232 148 F HN 0.179 nan 8.300 nan 0.000 0.459 149 Y N 2.156 122.699 120.300 0.406 0.000 2.393 149 Y HA 0.288 4.838 4.550 -0.001 0.000 0.338 149 Y C -0.412 175.771 175.900 0.472 0.000 1.029 149 Y CA -0.119 58.187 58.100 0.342 0.000 1.239 149 Y CB 0.606 39.201 38.460 0.226 0.000 1.170 149 Y HN 0.420 nan 8.280 nan 0.000 0.515 150 F N 5.022 125.217 119.950 0.407 0.000 2.359 150 F HA 0.434 4.961 4.527 -0.001 0.000 0.370 150 F C -0.919 175.181 175.800 0.500 0.000 1.077 150 F CA -0.812 57.441 58.000 0.423 0.000 1.136 150 F CB 0.344 39.584 39.000 0.401 0.000 1.387 150 F HN 0.452 nan 8.300 nan 0.000 0.468 151 Q N 4.146 124.102 119.800 0.259 0.000 2.340 151 Q HA 0.277 4.617 4.340 -0.001 0.000 0.268 151 Q C -0.811 174.985 176.000 -0.340 0.000 1.031 151 Q CA -0.961 54.870 55.803 0.048 0.000 0.804 151 Q CB 2.631 31.414 28.738 0.075 0.000 1.286 151 Q HN 0.640 nan 8.270 nan 0.000 0.448 152 Q N 1.569 120.892 119.800 -0.794 0.000 2.330 152 Q HA 0.084 4.423 4.340 -0.001 0.000 0.279 152 Q C -0.790 174.895 176.000 -0.524 0.000 1.024 152 Q CA -0.355 54.731 55.803 -1.195 0.000 0.900 152 Q CB 0.591 28.719 28.738 -1.018 0.000 1.221 152 Q HN 0.731 nan 8.270 nan 0.000 0.396 153 c N 4.372 122.720 118.600 -0.420 0.000 2.657 153 c HA 0.113 4.683 4.570 -0.001 0.000 0.420 153 c C 0.506 174.489 174.090 -0.179 0.000 1.323 153 c CA -0.820 55.380 56.329 -0.214 0.000 1.894 153 c CB -0.351 42.071 42.510 -0.147 0.000 2.681 153 c HN 0.817 nan 8.230 nan 0.000 0.613 154 D N 0.000 120.328 120.400 -0.119 0.000 6.856 154 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 154 D CA 0.000 53.944 54.000 -0.093 0.000 0.868 154 D CB 0.000 40.760 40.800 -0.067 0.000 0.688 154 D HN 0.000 nan 8.370 nan 0.000 0.683