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 1nye_1_A DATA FIRST_RESID 21 DATA SEQUENCE MTIHKKGQAH WEGDIKRGKG TVSTESGVLN QQPYGFNTRF EGEKGTNPEE DATA SEQUENCE LIGAAHAACF SMALSLMLGE AGFTPTSIDT TADVSLDKVD AGFAITKIAL DATA SEQUENCE KSEVAVPGID ASTFDGIIQK AKAGCPVSQV LKAEITLDYQ LKS 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 21 M HA 0.000 nan 4.480 nan 0.000 0.227 21 M C 0.000 176.300 176.300 0.000 0.000 1.140 21 M CA 0.000 55.312 55.300 0.019 0.000 0.988 21 M CB 0.000 32.618 32.600 0.031 0.000 1.302 22 T N 1.091 115.641 114.554 -0.006 0.000 2.912 22 T HA 0.811 5.160 4.350 -0.001 0.000 0.299 22 T C -1.455 173.161 174.700 -0.140 0.000 1.052 22 T CA -0.663 61.380 62.100 -0.096 0.000 0.996 22 T CB 1.078 69.877 68.868 -0.115 0.000 1.070 22 T HN 0.442 nan 8.240 nan 0.000 0.465 23 I N 5.146 125.609 120.570 -0.178 0.000 2.416 23 I HA 0.334 4.503 4.170 -0.001 0.000 0.288 23 I C 0.238 176.196 176.117 -0.265 0.000 1.051 23 I CA -0.556 60.664 61.300 -0.133 0.000 1.375 23 I CB 0.503 38.457 38.000 -0.076 0.000 1.407 23 I HN 0.546 nan 8.210 nan 0.000 0.516 24 H N 5.702 124.773 119.070 0.002 0.000 2.547 24 H HA 0.495 5.050 4.556 -0.001 0.000 0.342 24 H C -0.906 174.424 175.328 0.003 0.000 1.048 24 H CA -0.950 55.100 56.048 0.003 0.000 1.204 24 H CB 1.953 31.717 29.762 0.003 0.000 1.493 24 H HN 0.321 nan 8.280 nan 0.000 0.511 25 K N 2.481 122.947 120.400 0.111 0.000 2.427 25 K HA 0.388 4.707 4.320 -0.001 0.000 0.252 25 K C -0.574 176.063 176.600 0.062 0.000 0.931 25 K CA -0.646 55.682 56.287 0.067 0.000 0.793 25 K CB 2.246 34.767 32.500 0.035 0.000 1.211 25 K HN 0.445 nan 8.250 nan 0.000 0.426 26 K N 0.500 120.928 120.400 0.048 0.000 2.221 26 K HA 0.797 5.116 4.320 -0.001 0.000 0.243 26 K C -0.223 176.394 176.600 0.029 0.000 0.968 26 K CA -1.308 55.003 56.287 0.039 0.000 0.846 26 K CB 2.044 34.565 32.500 0.035 0.000 1.141 26 K HN 0.655 nan 8.250 nan 0.000 0.434 27 G N 0.490 109.306 108.800 0.027 0.000 2.563 27 G HA2 0.423 4.382 3.960 -0.001 0.000 0.302 27 G HA3 0.423 4.382 3.960 -0.001 0.000 0.302 27 G C -1.491 173.427 174.900 0.031 0.000 1.301 27 G CA -0.271 44.842 45.100 0.021 0.000 0.965 27 G HN 0.385 nan 8.290 nan 0.000 0.480 28 Q N -0.990 118.833 119.800 0.039 0.000 2.495 28 Q HA 0.728 5.068 4.340 -0.001 0.000 0.287 28 Q C -1.226 174.829 176.000 0.091 0.000 1.078 28 Q CA -0.913 54.928 55.803 0.063 0.000 0.793 28 Q CB 2.838 31.614 28.738 0.064 0.000 1.459 28 Q HN 0.964 nan 8.270 nan 0.000 0.422 29 A N 1.084 123.989 122.820 0.141 0.000 2.612 29 A HA 0.620 4.939 4.320 -0.001 0.000 0.293 29 A C -2.196 175.570 177.584 0.305 0.000 1.075 29 A CA -0.455 51.721 52.037 0.232 0.000 0.680 29 A CB 1.635 20.776 19.000 0.236 0.000 1.279 29 A HN 0.793 nan 8.150 nan 0.000 0.411 30 H N 0.242 119.466 119.070 0.257 0.000 2.771 30 H HA 0.659 5.215 4.556 0.000 0.000 0.361 30 H C -1.878 173.609 175.328 0.265 0.000 1.108 30 H CA -0.502 55.670 56.048 0.207 0.000 1.201 30 H CB 1.258 31.086 29.762 0.111 0.000 1.681 30 H HN 0.773 nan 8.280 nan 0.000 0.534 31 W N 5.651 126.590 121.300 -0.602 0.000 2.957 31 W HA 0.400 5.060 4.660 0.000 0.000 0.336 31 W C -1.581 174.611 176.519 -0.545 0.000 1.087 31 W CA -0.529 56.538 57.345 -0.463 0.000 1.235 31 W CB 2.199 31.545 29.460 -0.190 0.000 1.399 31 W HN 0.764 nan 8.180 nan 0.000 0.480 32 E N 2.894 122.639 120.200 -0.758 0.000 2.224 32 E HA 0.528 4.877 4.350 -0.001 0.000 0.265 32 E C 0.334 176.734 176.600 -0.334 0.000 0.878 32 E CA -0.229 55.949 56.400 -0.371 0.000 0.759 32 E CB 2.112 31.671 29.700 -0.236 0.000 1.164 32 E HN 0.732 nan 8.360 nan 0.000 0.414 33 G N 3.510 112.290 108.800 -0.033 0.000 2.593 33 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.237 33 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.237 33 G C -0.249 174.791 174.900 0.234 0.000 1.312 33 G CA -0.288 44.837 45.100 0.040 0.000 0.896 33 G HN 0.653 nan 8.290 nan 0.000 0.574 34 D N 0.083 120.567 120.400 0.141 0.000 2.390 34 D HA 0.118 4.757 4.640 -0.001 0.000 0.236 34 D C 2.054 178.538 176.300 0.307 0.000 1.189 34 D CA 0.110 54.203 54.000 0.154 0.000 0.887 34 D CB 0.281 41.107 40.800 0.042 0.000 1.198 34 D HN 0.278 nan 8.370 nan 0.000 0.444 35 I N 2.220 122.890 120.570 0.167 0.000 2.090 35 I HA -0.207 3.962 4.170 -0.001 0.000 0.236 35 I C 2.269 178.453 176.117 0.112 0.000 1.064 35 I CA 1.244 62.635 61.300 0.152 0.000 1.324 35 I CB -1.456 36.492 38.000 -0.086 0.000 1.044 35 I HN 0.479 nan 8.210 nan 0.000 0.399 36 K N 0.651 120.939 120.400 -0.185 0.000 2.155 36 K HA -0.136 4.184 4.320 -0.001 0.000 0.203 36 K C 2.282 178.849 176.600 -0.054 0.000 1.052 36 K CA 0.968 57.085 56.287 -0.282 0.000 0.948 36 K CB 0.178 32.440 32.500 -0.396 0.000 0.728 36 K HN 0.082 nan 8.250 nan 0.000 0.448 37 R N 0.090 120.575 120.500 -0.026 0.000 2.156 37 R HA 0.097 4.436 4.340 -0.001 0.000 0.207 37 R C 0.782 177.042 176.300 -0.066 0.000 1.040 37 R CA 0.642 56.723 56.100 -0.032 0.000 1.013 37 R CB -0.492 29.789 30.300 -0.033 0.000 0.931 37 R HN 0.147 nan 8.270 nan 0.000 0.465 38 G N 0.901 109.672 108.800 -0.048 0.000 2.664 38 G HA2 0.155 4.114 3.960 -0.001 0.000 0.242 38 G HA3 0.155 4.114 3.960 -0.001 0.000 0.242 38 G C -0.769 173.732 174.900 -0.666 0.000 1.225 38 G CA -0.335 44.579 45.100 -0.310 0.000 0.849 38 G HN 0.066 nan 8.290 nan 0.000 0.581 39 K N -0.168 119.681 120.400 -0.919 0.000 2.267 39 K HA 0.688 5.007 4.320 -0.001 0.000 0.246 39 K C 0.089 175.921 176.600 -1.280 0.000 0.954 39 K CA -0.556 55.215 56.287 -0.860 0.000 0.824 39 K CB 2.102 34.342 32.500 -0.433 0.000 1.167 39 K HN 0.669 nan 8.250 nan 0.000 0.431 40 G N -0.127 108.071 108.800 -1.003 0.000 2.605 40 G HA2 0.646 4.605 3.960 -0.001 0.000 0.296 40 G HA3 0.646 4.605 3.960 -0.001 0.000 0.296 40 G C -1.151 173.641 174.900 -0.180 0.000 1.304 40 G CA -0.580 44.080 45.100 -0.732 0.000 0.941 40 G HN 0.533 nan 8.290 nan 0.000 0.475 41 T N -2.154 112.547 114.554 0.246 0.000 2.933 41 T HA 0.690 5.039 4.350 -0.001 0.000 0.305 41 T C -0.584 174.369 174.700 0.423 0.000 1.092 41 T CA -0.609 61.695 62.100 0.340 0.000 1.008 41 T CB 1.352 70.347 68.868 0.212 0.000 1.102 41 T HN 1.550 nan 8.240 nan 0.000 0.469 42 V N -0.062 120.020 119.914 0.280 0.000 2.604 42 V HA 0.942 5.062 4.120 -0.001 0.000 0.305 42 V C -0.365 175.777 176.094 0.080 0.000 1.043 42 V CA -0.647 61.730 62.300 0.128 0.000 0.888 42 V CB 1.423 33.218 31.823 -0.046 0.000 0.995 42 V HN 1.112 nan 8.190 nan 0.000 0.429 43 S N 2.045 117.783 115.700 0.063 0.000 2.671 43 S HA 0.833 5.302 4.470 -0.001 0.000 0.299 43 S C -0.322 174.295 174.600 0.028 0.000 1.116 43 S CA -0.676 57.551 58.200 0.045 0.000 0.912 43 S CB 2.181 65.412 63.200 0.051 0.000 1.130 43 S HN 0.967 nan 8.310 nan 0.000 0.501 44 T N 0.894 115.462 114.554 0.023 0.000 2.906 44 T HA 0.299 4.649 4.350 -0.001 0.000 0.295 44 T C 0.994 175.705 174.700 0.020 0.000 1.061 44 T CA -0.626 61.484 62.100 0.018 0.000 1.000 44 T CB 1.567 70.443 68.868 0.013 0.000 1.103 44 T HN 0.825 nan 8.240 nan 0.000 0.486 45 E N 0.773 120.985 120.200 0.020 0.000 2.285 45 E HA -0.052 4.297 4.350 -0.001 0.000 0.194 45 E C 1.702 178.311 176.600 0.016 0.000 0.997 45 E CA 1.129 57.541 56.400 0.019 0.000 0.845 45 E CB 0.024 29.737 29.700 0.022 0.000 0.782 45 E HN 0.487 nan 8.360 nan 0.000 0.491 46 S N -0.521 115.188 115.700 0.015 0.000 2.461 46 S HA 0.225 4.695 4.470 -0.001 0.000 0.228 46 S C 1.743 176.351 174.600 0.012 0.000 1.005 46 S CA 0.690 58.898 58.200 0.013 0.000 0.942 46 S CB 0.148 63.356 63.200 0.013 0.000 0.776 46 S HN 0.618 nan 8.310 nan 0.000 0.514 47 G N 0.396 109.204 108.800 0.013 0.000 2.349 47 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.213 47 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.213 47 G C 0.907 175.815 174.900 0.012 0.000 1.044 47 G CA 0.072 45.180 45.100 0.012 0.000 0.633 47 G HN 0.758 nan 8.290 nan 0.000 0.506 48 V N 1.180 121.100 119.914 0.011 0.000 2.481 48 V HA -0.150 3.970 4.120 -0.001 0.000 0.263 48 V C 1.394 177.495 176.094 0.012 0.000 1.108 48 V CA 2.235 64.542 62.300 0.011 0.000 1.113 48 V CB -0.360 31.468 31.823 0.010 0.000 0.684 48 V HN 0.496 nan 8.190 nan 0.000 0.467 49 L N -0.012 121.220 121.223 0.014 0.000 2.372 49 L HA 0.393 4.732 4.340 -0.001 0.000 0.273 49 L C 0.759 177.642 176.870 0.022 0.000 0.989 49 L CA -0.240 54.610 54.840 0.017 0.000 0.841 49 L CB 1.484 43.552 42.059 0.014 0.000 1.225 49 L HN 0.030 nan 8.230 nan 0.000 0.414 50 N N 1.614 120.328 118.700 0.023 0.000 2.288 50 N HA 0.062 4.802 4.740 -0.001 0.000 0.199 50 N C 0.121 175.651 175.510 0.034 0.000 1.043 50 N CA 1.085 54.149 53.050 0.023 0.000 0.947 50 N CB 0.505 39.002 38.487 0.017 0.000 1.140 50 N HN 0.621 nan 8.380 nan 0.000 0.490 51 Q N 0.816 120.639 119.800 0.038 0.000 2.632 51 Q HA 0.193 4.532 4.340 -0.001 0.000 0.352 51 Q C -1.067 174.975 176.000 0.070 0.000 0.821 51 Q CA -0.299 55.538 55.803 0.057 0.000 1.060 51 Q CB 1.433 30.193 28.738 0.036 0.000 1.429 51 Q HN 0.303 nan 8.270 nan 0.000 0.391 52 Q N 2.555 122.398 119.800 0.073 0.000 2.286 52 Q HA 0.084 4.423 4.340 -0.001 0.000 0.290 52 Q C -2.105 173.974 176.000 0.133 0.000 1.049 52 Q CA -0.622 55.228 55.803 0.079 0.000 0.923 52 Q CB 0.234 29.010 28.738 0.063 0.000 1.183 52 Q HN 0.243 nan 8.270 nan 0.000 0.383 53 P HA 0.205 nan 4.420 nan 0.000 0.282 53 P C -1.272 176.156 177.300 0.213 0.000 1.249 53 P CA -0.166 63.010 63.100 0.125 0.000 0.806 53 P CB 0.638 32.363 31.700 0.041 0.000 0.984 54 Y N -0.578 119.745 120.300 0.038 0.000 2.655 54 Y HA 0.847 5.395 4.550 -0.002 0.000 0.336 54 Y C -0.809 175.155 175.900 0.106 0.000 1.154 54 Y CA -1.007 57.135 58.100 0.070 0.000 1.055 54 Y CB 1.105 39.621 38.460 0.093 0.000 1.295 54 Y HN 0.777 nan 8.280 nan 0.000 0.465 55 G N 0.183 109.064 108.800 0.134 0.000 2.495 55 G HA2 0.256 4.216 3.960 -0.001 0.000 0.294 55 G HA3 0.256 4.216 3.960 -0.001 0.000 0.294 55 G C -1.344 173.756 174.900 0.333 0.000 1.397 55 G CA -0.623 44.552 45.100 0.125 0.000 0.790 55 G HN 0.885 nan 8.290 nan 0.000 0.486 56 F N 1.041 121.170 119.950 0.298 0.000 2.494 56 F HA -0.065 4.461 4.527 -0.002 0.000 0.298 56 F C 2.155 178.088 175.800 0.223 0.000 1.106 56 F CA 2.132 60.320 58.000 0.313 0.000 1.452 56 F CB -0.001 39.165 39.000 0.277 0.000 1.085 56 F HN 0.580 nan 8.300 nan 0.000 0.569 57 N N -1.589 117.298 118.700 0.311 0.000 2.368 57 N HA -0.110 4.629 4.740 -0.001 0.000 0.176 57 N C 1.513 177.071 175.510 0.081 0.000 1.021 57 N CA 1.154 54.322 53.050 0.196 0.000 0.888 57 N CB -0.688 37.893 38.487 0.158 0.000 0.995 57 N HN 0.272 nan 8.380 nan 0.000 0.437 58 T N -2.167 112.428 114.554 0.069 0.000 3.065 58 T HA 0.186 4.536 4.350 -0.001 0.000 0.252 58 T C 1.785 176.451 174.700 -0.057 0.000 1.099 58 T CA 0.010 62.124 62.100 0.024 0.000 1.063 58 T CB 0.215 69.121 68.868 0.063 0.000 0.948 58 T HN 0.135 nan 8.240 nan 0.000 0.506 59 R N -0.074 120.357 120.500 -0.115 0.000 2.087 59 R HA 0.377 4.716 4.340 -0.001 0.000 0.213 59 R C 1.086 176.971 176.300 -0.691 0.000 1.137 59 R CA 0.819 56.689 56.100 -0.384 0.000 1.022 59 R CB -0.321 29.759 30.300 -0.367 0.000 0.920 59 R HN 0.385 nan 8.270 nan 0.000 0.451 60 F N 0.328 120.000 119.950 -0.464 0.000 2.720 60 F HA 0.379 4.905 4.527 -0.001 0.000 0.301 60 F C 0.305 175.920 175.800 -0.308 0.000 1.103 60 F CA -0.045 57.605 58.000 -0.583 0.000 1.291 60 F CB 0.747 39.033 39.000 -1.190 0.000 1.086 60 F HN 0.001 nan 8.300 nan 0.000 0.592 61 E N -0.114 120.072 120.200 -0.023 0.000 2.939 61 E HA 0.260 4.609 4.350 -0.001 0.000 0.215 61 E C 1.293 177.911 176.600 0.029 0.000 1.025 61 E CA 0.063 56.494 56.400 0.051 0.000 1.259 61 E CB 0.301 30.077 29.700 0.126 0.000 1.228 61 E HN 0.314 nan 8.360 nan 0.000 0.443 62 G N 1.783 110.579 108.800 -0.006 0.000 2.243 62 G HA2 -0.366 3.593 3.960 -0.001 0.000 0.276 62 G HA3 -0.366 3.593 3.960 -0.001 0.000 0.276 62 G C 0.169 175.071 174.900 0.003 0.000 0.997 62 G CA 0.743 45.840 45.100 -0.006 0.000 0.693 62 G HN 0.409 nan 8.290 nan 0.000 0.529 63 E N 0.172 120.380 120.200 0.013 0.000 2.354 63 E HA 0.261 4.610 4.350 -0.001 0.000 0.269 63 E C 0.596 177.204 176.600 0.013 0.000 1.036 63 E CA -0.480 55.932 56.400 0.020 0.000 0.876 63 E CB 0.763 30.484 29.700 0.036 0.000 1.009 63 E HN 0.329 nan 8.360 nan 0.000 0.416 64 K N 1.638 122.046 120.400 0.013 0.000 2.447 64 K HA 0.210 4.529 4.320 -0.001 0.000 0.281 64 K C -0.148 176.464 176.600 0.019 0.000 1.031 64 K CA 0.444 56.737 56.287 0.011 0.000 1.019 64 K CB 0.172 32.678 32.500 0.011 0.000 0.918 64 K HN 0.694 nan 8.250 nan 0.000 0.476 65 G N 1.978 110.789 108.800 0.019 0.000 2.350 65 G HA2 -0.002 3.958 3.960 -0.001 0.000 0.304 65 G HA3 -0.002 3.958 3.960 -0.001 0.000 0.304 65 G C -0.744 174.175 174.900 0.032 0.000 1.421 65 G CA -0.680 44.441 45.100 0.034 0.000 0.934 65 G HN 0.603 nan 8.290 nan 0.000 0.632 66 T N 0.267 114.849 114.554 0.047 0.000 2.680 66 T HA 0.527 4.877 4.350 -0.001 0.000 0.314 66 T C 0.321 175.031 174.700 0.017 0.000 1.045 66 T CA 0.352 62.463 62.100 0.019 0.000 1.025 66 T CB 0.534 69.405 68.868 0.004 0.000 1.000 66 T HN 1.564 nan 8.240 nan 0.000 0.535 67 N N -1.150 117.511 118.700 -0.065 0.000 3.322 67 N HA 0.158 4.897 4.740 -0.001 0.000 0.233 67 N C -3.220 172.187 175.510 -0.172 0.000 1.399 67 N CA -1.434 51.549 53.050 -0.112 0.000 0.894 67 N CB 1.065 39.479 38.487 -0.123 0.000 1.440 67 N HN 0.182 nan 8.380 nan 0.000 0.503 68 P HA -0.071 nan 4.420 nan 0.000 0.215 68 P C 0.865 178.092 177.300 -0.122 0.000 1.153 68 P CA 1.620 64.618 63.100 -0.171 0.000 0.853 68 P CB 0.326 31.932 31.700 -0.157 0.000 0.788 69 E N -0.133 119.989 120.200 -0.129 0.000 2.038 69 E HA -0.235 4.114 4.350 -0.001 0.000 0.195 69 E C 2.018 178.579 176.600 -0.065 0.000 1.000 69 E CA 1.503 57.846 56.400 -0.096 0.000 0.803 69 E CB -0.962 28.667 29.700 -0.117 0.000 0.750 69 E HN 0.482 nan 8.360 nan 0.000 0.448 70 E N 0.188 120.346 120.200 -0.070 0.000 2.110 70 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 70 E C 1.732 178.312 176.600 -0.033 0.000 0.988 70 E CA 0.871 57.244 56.400 -0.045 0.000 0.804 70 E CB -0.081 29.591 29.700 -0.046 0.000 0.745 70 E HN 0.113 nan 8.360 nan 0.000 0.458 71 L N 0.934 122.128 121.223 -0.049 0.000 2.093 71 L HA -0.080 4.259 4.340 -0.001 0.000 0.208 71 L C 2.343 179.202 176.870 -0.018 0.000 1.085 71 L CA 1.339 56.156 54.840 -0.038 0.000 0.755 71 L CB -0.488 41.532 42.059 -0.064 0.000 0.904 71 L HN 0.289 nan 8.230 nan 0.000 0.435 72 I N -1.101 119.455 120.570 -0.023 0.000 2.252 72 I HA -0.195 3.975 4.170 -0.001 0.000 0.245 72 I C 2.447 178.588 176.117 0.040 0.000 1.102 72 I CA 1.277 62.575 61.300 -0.003 0.000 1.385 72 I CB -0.764 37.224 38.000 -0.019 0.000 1.064 72 I HN 0.319 nan 8.210 nan 0.000 0.414 73 G N 0.411 109.230 108.800 0.030 0.000 2.422 73 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.218 73 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.218 73 G C 1.843 176.776 174.900 0.055 0.000 1.146 73 G CA 0.839 45.968 45.100 0.049 0.000 0.769 73 G HN 0.486 nan 8.290 nan 0.000 0.547 74 A N 1.235 124.077 122.820 0.035 0.000 1.873 74 A HA 0.298 4.617 4.320 -0.001 0.000 0.215 74 A C 2.847 180.468 177.584 0.061 0.000 1.186 74 A CA 2.250 54.309 52.037 0.037 0.000 0.616 74 A CB -0.902 18.110 19.000 0.018 0.000 0.823 74 A HN 0.787 nan 8.150 nan 0.000 0.442 75 A N -1.161 121.695 122.820 0.061 0.000 1.883 75 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 75 A C 2.088 179.755 177.584 0.137 0.000 1.186 75 A CA 1.946 54.026 52.037 0.071 0.000 0.624 75 A CB -1.050 17.973 19.000 0.040 0.000 0.822 75 A HN 0.811 nan 8.150 nan 0.000 0.444 76 H N -0.841 118.245 119.070 0.026 0.000 2.321 76 H HA -0.023 4.532 4.556 -0.001 0.000 0.300 76 H C 2.361 177.745 175.328 0.093 0.000 1.087 76 H CA 0.978 57.052 56.048 0.043 0.000 1.319 76 H CB 0.002 29.770 29.762 0.009 0.000 1.379 76 H HN 0.477 nan 8.280 nan 0.000 0.501 77 A N 0.991 123.889 122.820 0.131 0.000 1.902 77 A HA -0.152 4.167 4.320 -0.001 0.000 0.217 77 A C 2.545 180.217 177.584 0.146 0.000 1.181 77 A CA 1.549 53.639 52.037 0.089 0.000 0.623 77 A CB -1.029 18.001 19.000 0.050 0.000 0.818 77 A HN 0.602 nan 8.150 nan 0.000 0.443 78 A N -1.149 121.739 122.820 0.114 0.000 1.873 78 A HA -0.189 4.130 4.320 -0.001 0.000 0.215 78 A C 2.435 180.070 177.584 0.086 0.000 1.186 78 A CA 1.680 53.766 52.037 0.081 0.000 0.616 78 A CB -1.401 17.634 19.000 0.058 0.000 0.823 78 A HN 0.864 nan 8.150 nan 0.000 0.442 79 C N -1.400 117.979 119.300 0.130 0.000 2.446 79 C HA -0.076 4.383 4.460 -0.001 0.000 0.277 79 C C 2.474 177.550 174.990 0.142 0.000 1.275 79 C CA 1.172 60.264 59.018 0.123 0.000 1.727 79 C CB -1.549 26.278 27.740 0.144 0.000 2.010 79 C HN 0.637 nan 8.230 nan 0.000 0.486 80 F N 1.746 121.742 119.950 0.075 0.000 2.146 80 F HA -0.059 4.467 4.527 -0.001 0.000 0.298 80 F C 2.395 178.194 175.800 -0.001 0.000 1.096 80 F CA 2.088 60.107 58.000 0.033 0.000 1.275 80 F CB -0.377 38.610 39.000 -0.022 0.000 1.008 80 F HN 0.190 nan 8.300 nan 0.000 0.480 81 S N 1.000 116.595 115.700 -0.176 0.000 2.368 81 S HA -0.250 4.220 4.470 -0.001 0.000 0.225 81 S C 2.066 176.527 174.600 -0.231 0.000 1.030 81 S CA 1.555 59.593 58.200 -0.271 0.000 0.999 81 S CB -0.503 62.660 63.200 -0.062 0.000 0.844 81 S HN 0.559 nan 8.310 nan 0.000 0.459 82 M N 1.584 121.111 119.600 -0.123 0.000 2.086 82 M HA -0.140 4.339 4.480 -0.001 0.000 0.261 82 M C 2.214 178.438 176.300 -0.126 0.000 1.067 82 M CA 1.693 56.939 55.300 -0.090 0.000 1.116 82 M CB -0.427 32.150 32.600 -0.039 0.000 1.348 82 M HN 0.366 nan 8.290 nan 0.000 0.407 83 A N 0.478 123.209 122.820 -0.148 0.000 1.908 83 A HA -0.207 4.113 4.320 -0.001 0.000 0.218 83 A C 1.984 179.434 177.584 -0.224 0.000 1.181 83 A CA 1.679 53.629 52.037 -0.145 0.000 0.627 83 A CB -1.054 17.891 19.000 -0.091 0.000 0.818 83 A HN 0.590 nan 8.150 nan 0.000 0.445 84 L N -0.061 120.917 121.223 -0.408 0.000 2.083 84 L HA -0.100 4.240 4.340 -0.001 0.000 0.209 84 L C 2.609 179.353 176.870 -0.210 0.000 1.083 84 L CA 2.538 57.138 54.840 -0.401 0.000 0.752 84 L CB -0.860 40.832 42.059 -0.611 0.000 0.899 84 L HN 0.388 nan 8.230 nan 0.000 0.433 85 S N -0.939 114.664 115.700 -0.163 0.000 2.356 85 S HA -0.158 4.311 4.470 -0.001 0.000 0.223 85 S C 2.032 176.598 174.600 -0.057 0.000 1.032 85 S CA 1.367 59.520 58.200 -0.079 0.000 1.005 85 S CB -0.552 62.611 63.200 -0.062 0.000 0.867 85 S HN 0.473 nan 8.310 nan 0.000 0.449 86 L N 1.210 122.390 121.223 -0.072 0.000 1.990 86 L HA -0.074 4.265 4.340 -0.001 0.000 0.213 86 L C 2.201 179.044 176.870 -0.046 0.000 1.072 86 L CA 2.203 57.012 54.840 -0.052 0.000 0.755 86 L CB -1.225 40.802 42.059 -0.054 0.000 0.889 86 L HN 0.379 nan 8.230 nan 0.000 0.432 87 M N -0.657 118.903 119.600 -0.067 0.000 2.296 87 M HA -0.149 4.330 4.480 -0.001 0.000 0.265 87 M C 2.316 178.606 176.300 -0.017 0.000 1.064 87 M CA 1.160 56.426 55.300 -0.055 0.000 1.109 87 M CB -1.191 31.355 32.600 -0.090 0.000 1.396 87 M HN 0.263 nan 8.290 nan 0.000 0.430 88 L N -1.027 120.197 121.223 0.000 0.000 2.217 88 L HA -0.055 4.284 4.340 -0.001 0.000 0.211 88 L C 2.478 179.412 176.870 0.105 0.000 1.107 88 L CA 0.892 55.800 54.840 0.113 0.000 0.783 88 L CB -0.956 41.175 42.059 0.120 0.000 0.919 88 L HN 0.356 nan 8.230 nan 0.000 0.442 89 G N -0.233 108.585 108.800 0.029 0.000 2.404 89 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.214 89 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.214 89 G C 1.292 176.171 174.900 -0.035 0.000 1.189 89 G CA 0.218 45.315 45.100 -0.005 0.000 0.789 89 G HN 0.386 nan 8.290 nan 0.000 0.533 90 E N 0.690 120.872 120.200 -0.029 0.000 2.396 90 E HA -0.014 4.335 4.350 -0.001 0.000 0.200 90 E C 2.378 178.947 176.600 -0.053 0.000 1.023 90 E CA 0.547 56.924 56.400 -0.039 0.000 0.857 90 E CB -0.052 29.631 29.700 -0.029 0.000 0.775 90 E HN 0.462 nan 8.360 nan 0.000 0.525 91 A N 0.233 123.025 122.820 -0.048 0.000 2.252 91 A HA 0.370 4.690 4.320 -0.001 0.000 0.213 91 A C 1.579 178.923 177.584 -0.399 0.000 1.188 91 A CA 0.586 52.572 52.037 -0.085 0.000 0.863 91 A CB 0.360 19.445 19.000 0.143 0.000 0.893 91 A HN 0.263 nan 8.150 nan 0.000 0.495 92 G N -1.528 107.052 108.800 -0.368 0.000 2.164 92 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.212 92 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.212 92 G C -0.307 174.172 174.900 -0.701 0.000 1.031 92 G CA 0.070 44.865 45.100 -0.509 0.000 0.730 92 G HN 0.331 nan 8.290 nan 0.000 0.501 93 F N -0.460 119.494 119.950 0.005 0.000 2.620 93 F HA 0.805 5.331 4.527 -0.001 0.000 0.320 93 F C 0.353 176.157 175.800 0.007 0.000 1.069 93 F CA -0.928 57.081 58.000 0.014 0.000 0.953 93 F CB 2.263 41.285 39.000 0.036 0.000 1.322 93 F HN -0.029 nan 8.300 nan 0.000 0.479 94 T N 2.955 117.647 114.554 0.230 0.000 3.008 94 T HA 0.311 4.661 4.350 -0.001 0.000 0.328 94 T C -2.874 171.878 174.700 0.087 0.000 1.020 94 T CA -1.191 60.978 62.100 0.114 0.000 1.043 94 T CB 1.203 70.115 68.868 0.072 0.000 1.010 94 T HN 0.200 nan 8.240 nan 0.000 0.466 95 P HA 0.041 nan 4.420 nan 0.000 0.264 95 P C 1.008 178.322 177.300 0.023 0.000 1.183 95 P CA 0.066 63.191 63.100 0.043 0.000 0.763 95 P CB 0.932 32.654 31.700 0.037 0.000 0.807 96 T N -0.688 113.872 114.554 0.011 0.000 3.054 96 T HA 0.105 4.454 4.350 -0.001 0.000 0.259 96 T C 0.675 175.377 174.700 0.003 0.000 1.092 96 T CA 0.291 62.395 62.100 0.006 0.000 1.121 96 T CB -0.009 68.859 68.868 -0.000 0.000 0.912 96 T HN 0.441 nan 8.240 nan 0.000 0.489 97 S N -0.529 115.173 115.700 0.002 0.000 2.543 97 S HA 0.664 5.134 4.470 -0.001 0.000 0.273 97 S C -1.885 172.722 174.600 0.011 0.000 1.152 97 S CA -0.903 57.300 58.200 0.004 0.000 0.910 97 S CB 1.150 64.351 63.200 0.001 0.000 1.105 97 S HN 0.395 nan 8.310 nan 0.000 0.465 98 I N 3.425 124.004 120.570 0.015 0.000 2.500 98 I HA 0.389 4.558 4.170 -0.001 0.000 0.286 98 I C -1.322 174.817 176.117 0.036 0.000 1.063 98 I CA -0.438 60.877 61.300 0.026 0.000 1.062 98 I CB 1.960 39.958 38.000 -0.004 0.000 1.223 98 I HN 0.507 nan 8.210 nan 0.000 0.435 99 D N 5.277 125.711 120.400 0.056 0.000 2.462 99 D HA 0.293 4.932 4.640 -0.001 0.000 0.245 99 D C -0.401 175.949 176.300 0.083 0.000 1.122 99 D CA -0.062 53.972 54.000 0.056 0.000 0.864 99 D CB 2.420 43.245 40.800 0.042 0.000 1.098 99 D HN 0.513 nan 8.370 nan 0.000 0.541 100 T N -0.563 114.046 114.554 0.092 0.000 2.887 100 T HA 0.641 4.991 4.350 -0.001 0.000 0.288 100 T C -0.203 174.532 174.700 0.058 0.000 1.021 100 T CA -0.382 61.785 62.100 0.112 0.000 1.000 100 T CB 2.176 71.179 68.868 0.224 0.000 1.034 100 T HN 0.026 nan 8.240 nan 0.000 0.467 101 T N 1.998 116.567 114.554 0.024 0.000 2.893 101 T HA 0.765 5.114 4.350 -0.001 0.000 0.291 101 T C -0.786 173.885 174.700 -0.049 0.000 1.028 101 T CA -0.707 61.391 62.100 -0.004 0.000 0.995 101 T CB 1.469 70.336 68.868 -0.002 0.000 1.051 101 T HN 1.078 nan 8.240 nan 0.000 0.470 102 A N 2.167 124.957 122.820 -0.049 0.000 2.332 102 A HA 0.604 4.923 4.320 -0.001 0.000 0.300 102 A C -0.902 176.660 177.584 -0.036 0.000 1.153 102 A CA -0.665 51.325 52.037 -0.079 0.000 0.764 102 A CB 0.705 19.658 19.000 -0.078 0.000 1.174 102 A HN 0.683 nan 8.150 nan 0.000 0.467 103 D N 2.779 123.156 120.400 -0.038 0.000 2.317 103 D HA 0.407 5.046 4.640 -0.001 0.000 0.234 103 D C -0.675 175.618 176.300 -0.012 0.000 1.112 103 D CA 0.093 54.080 54.000 -0.022 0.000 0.840 103 D CB 1.326 42.112 40.800 -0.022 0.000 1.078 103 D HN 0.165 nan 8.370 nan 0.000 0.486 104 V N 3.502 123.411 119.914 -0.009 0.000 2.383 104 V HA 0.270 4.390 4.120 -0.001 0.000 0.275 104 V C 0.471 176.560 176.094 -0.009 0.000 1.036 104 V CA -0.657 61.641 62.300 -0.004 0.000 0.889 104 V CB 1.358 33.176 31.823 -0.010 0.000 0.985 104 V HN 0.510 nan 8.190 nan 0.000 0.459 105 S N 6.082 121.784 115.700 0.004 0.000 2.452 105 S HA 0.459 4.928 4.470 -0.001 0.000 0.284 105 S C -0.397 174.219 174.600 0.027 0.000 1.171 105 S CA -0.360 57.848 58.200 0.014 0.000 1.064 105 S CB 0.769 63.982 63.200 0.021 0.000 0.967 105 S HN 0.550 nan 8.310 nan 0.000 0.484 106 L N 4.639 125.884 121.223 0.036 0.000 2.301 106 L HA 0.489 4.828 4.340 -0.001 0.000 0.278 106 L C -0.959 176.031 176.870 0.201 0.000 1.022 106 L CA -0.262 54.626 54.840 0.080 0.000 0.854 106 L CB 0.761 42.797 42.059 -0.038 0.000 1.226 106 L HN 0.499 nan 8.230 nan 0.000 0.429 107 D N 4.715 125.237 120.400 0.203 0.000 2.168 107 D HA 0.231 4.870 4.640 -0.001 0.000 0.246 107 D C 0.080 176.442 176.300 0.103 0.000 1.050 107 D CA -0.318 53.782 54.000 0.165 0.000 0.857 107 D CB 1.748 42.589 40.800 0.068 0.000 1.169 107 D HN 0.302 nan 8.370 nan 0.000 0.453 108 K N 2.070 122.431 120.400 -0.066 0.000 2.228 108 K HA 0.171 4.490 4.320 -0.001 0.000 0.284 108 K C -0.971 175.457 176.600 -0.286 0.000 1.088 108 K CA -0.386 55.578 56.287 -0.540 0.000 0.941 108 K CB -0.161 32.026 32.500 -0.520 0.000 1.158 108 K HN 0.016 nan 8.250 nan 0.000 0.438 109 V N 4.131 123.904 119.914 -0.235 0.000 2.409 109 V HA 0.161 4.280 4.120 -0.001 0.000 0.291 109 V C -0.178 175.843 176.094 -0.120 0.000 1.020 109 V CA -0.402 61.823 62.300 -0.125 0.000 0.848 109 V CB 0.887 32.676 31.823 -0.056 0.000 0.990 109 V HN 0.860 nan 8.190 nan 0.000 0.430 110 D N 4.040 124.380 120.400 -0.100 0.000 4.235 110 D HA -0.232 4.407 4.640 -0.001 0.000 0.139 110 D C 1.075 177.317 176.300 -0.096 0.000 0.834 110 D CA 1.669 55.623 54.000 -0.078 0.000 1.081 110 D CB -0.986 39.784 40.800 -0.051 0.000 0.567 110 D HN 0.881 nan 8.370 nan 0.000 0.575 111 A N 1.080 123.855 122.820 -0.075 0.000 2.577 111 A HA 0.639 4.958 4.320 -0.001 0.000 0.280 111 A C 0.743 178.281 177.584 -0.076 0.000 1.331 111 A CA 1.612 53.607 52.037 -0.070 0.000 0.935 111 A CB -0.212 18.767 19.000 -0.036 0.000 1.082 111 A HN 0.903 nan 8.150 nan 0.000 0.525 112 G N -1.294 107.419 108.800 -0.144 0.000 2.364 112 G HA2 0.466 4.425 3.960 -0.001 0.000 0.286 112 G HA3 0.466 4.425 3.960 -0.001 0.000 0.286 112 G C -1.309 173.410 174.900 -0.302 0.000 1.241 112 G CA -0.675 44.354 45.100 -0.119 0.000 0.887 112 G HN 0.100 nan 8.290 nan 0.000 0.484 113 F N 0.535 120.532 119.950 0.079 0.000 2.556 113 F HA 0.839 5.365 4.527 -0.001 0.000 0.327 113 F C 0.590 176.436 175.800 0.076 0.000 1.059 113 F CA -0.171 57.895 58.000 0.111 0.000 0.953 113 F CB 2.686 41.828 39.000 0.238 0.000 1.227 113 F HN 0.779 nan 8.300 nan 0.000 0.478 114 A N 1.722 124.684 122.820 0.236 0.000 2.517 114 A HA 0.690 5.009 4.320 -0.001 0.000 0.297 114 A C -1.447 176.198 177.584 0.103 0.000 1.050 114 A CA -0.648 51.467 52.037 0.131 0.000 0.694 114 A CB 0.796 19.837 19.000 0.070 0.000 1.277 114 A HN 0.577 nan 8.150 nan 0.000 0.400 115 I N 2.812 123.420 120.570 0.065 0.000 2.471 115 I HA 0.106 4.275 4.170 -0.001 0.000 0.294 115 I C 1.794 177.929 176.117 0.030 0.000 1.123 115 I CA 0.976 62.299 61.300 0.037 0.000 1.336 115 I CB 0.499 38.506 38.000 0.012 0.000 1.430 115 I HN 0.757 nan 8.210 nan 0.000 0.533 116 T N 2.059 116.633 114.554 0.034 0.000 3.037 116 T HA 0.178 4.528 4.350 -0.001 0.000 0.252 116 T C 0.688 175.399 174.700 0.017 0.000 1.073 116 T CA 0.018 62.132 62.100 0.023 0.000 1.091 116 T CB 0.279 69.162 68.868 0.025 0.000 0.935 116 T HN 0.449 nan 8.240 nan 0.000 0.488 117 K N 0.030 120.441 120.400 0.018 0.000 2.551 117 K HA 0.653 4.972 4.320 -0.001 0.000 0.269 117 K C -2.200 174.411 176.600 0.019 0.000 0.949 117 K CA -1.039 55.257 56.287 0.015 0.000 0.849 117 K CB 2.079 34.586 32.500 0.011 0.000 1.411 117 K HN 0.179 nan 8.250 nan 0.000 0.432 118 I N 2.401 122.986 120.570 0.024 0.000 2.529 118 I HA 0.329 4.498 4.170 -0.001 0.000 0.284 118 I C -0.849 175.262 176.117 -0.010 0.000 1.088 118 I CA -0.823 60.496 61.300 0.033 0.000 1.062 118 I CB 2.020 40.092 38.000 0.121 0.000 1.218 118 I HN 0.683 nan 8.210 nan 0.000 0.442 119 A N 8.008 130.807 122.820 -0.035 0.000 2.294 119 A HA 0.676 4.995 4.320 -0.001 0.000 0.316 119 A C -0.513 177.006 177.584 -0.108 0.000 1.359 119 A CA -0.334 51.667 52.037 -0.060 0.000 0.956 119 A CB 0.274 19.251 19.000 -0.038 0.000 1.155 119 A HN 0.704 nan 8.150 nan 0.000 0.544 120 L N 2.671 123.787 121.223 -0.178 0.000 2.290 120 L HA 0.403 4.742 4.340 -0.001 0.000 0.284 120 L C 0.448 177.230 176.870 -0.148 0.000 1.078 120 L CA -0.139 54.541 54.840 -0.267 0.000 0.815 120 L CB 1.208 42.935 42.059 -0.553 0.000 1.162 120 L HN 0.696 nan 8.230 nan 0.000 0.435 121 K N 2.432 122.783 120.400 -0.081 0.000 2.426 121 K HA 0.536 4.855 4.320 -0.001 0.000 0.254 121 K C -1.294 175.344 176.600 0.064 0.000 0.936 121 K CA -0.308 55.981 56.287 0.002 0.000 0.801 121 K CB 1.929 34.429 32.500 0.001 0.000 1.139 121 K HN 0.487 nan 8.250 nan 0.000 0.424 122 S N 3.040 118.827 115.700 0.144 0.000 2.548 122 S HA 0.303 4.772 4.470 -0.001 0.000 0.276 122 S C -1.726 172.995 174.600 0.202 0.000 1.129 122 S CA -0.740 57.578 58.200 0.197 0.000 0.931 122 S CB 1.217 64.612 63.200 0.324 0.000 1.068 122 S HN 0.626 nan 8.310 nan 0.000 0.480 123 E N 2.768 123.051 120.200 0.138 0.000 2.092 123 E HA 0.479 4.828 4.350 -0.001 0.000 0.271 123 E C -1.070 175.583 176.600 0.088 0.000 0.919 123 E CA -0.661 55.802 56.400 0.105 0.000 0.760 123 E CB 1.653 31.389 29.700 0.060 0.000 1.106 123 E HN 0.346 nan 8.360 nan 0.000 0.408 124 V N 1.735 121.700 119.914 0.086 0.000 2.513 124 V HA 0.673 4.792 4.120 -0.001 0.000 0.299 124 V C -0.179 175.876 176.094 -0.065 0.000 1.035 124 V CA -0.897 61.426 62.300 0.039 0.000 0.889 124 V CB 1.704 33.607 31.823 0.133 0.000 0.988 124 V HN 0.725 nan 8.190 nan 0.000 0.440 125 A N 4.270 127.057 122.820 -0.055 0.000 2.310 125 A HA 0.834 5.153 4.320 -0.001 0.000 0.304 125 A C -0.963 176.572 177.584 -0.082 0.000 1.231 125 A CA -0.462 51.525 52.037 -0.083 0.000 0.799 125 A CB 1.146 20.119 19.000 -0.045 0.000 1.162 125 A HN 0.729 nan 8.150 nan 0.000 0.486 126 V N 4.835 124.663 119.914 -0.142 0.000 2.525 126 V HA 0.316 4.435 4.120 -0.001 0.000 0.299 126 V C -1.748 174.270 176.094 -0.127 0.000 1.034 126 V CA -1.324 60.908 62.300 -0.113 0.000 0.863 126 V CB 1.478 33.216 31.823 -0.141 0.000 0.999 126 V HN 0.726 nan 8.190 nan 0.000 0.423 127 P HA -0.217 nan 4.420 nan 0.000 0.229 127 P C 0.788 178.048 177.300 -0.067 0.000 0.791 127 P CA 2.154 65.235 63.100 -0.032 0.000 1.091 127 P CB 0.165 31.887 31.700 0.036 0.000 0.715 128 G N -1.825 106.939 108.800 -0.060 0.000 4.782 128 G HA2 0.505 4.464 3.960 -0.001 0.000 0.327 128 G HA3 0.505 4.464 3.960 -0.001 0.000 0.327 128 G C -0.848 173.944 174.900 -0.180 0.000 1.466 128 G CA -0.063 44.992 45.100 -0.077 0.000 1.017 128 G HN 0.007 nan 8.290 nan 0.000 0.543 129 I N 1.889 122.242 120.570 -0.362 0.000 2.412 129 I HA 0.283 4.452 4.170 -0.001 0.000 0.296 129 I C 0.105 176.102 176.117 -0.201 0.000 0.987 129 I CA -1.718 59.290 61.300 -0.486 0.000 1.180 129 I CB 1.736 39.297 38.000 -0.732 0.000 1.340 129 I HN 0.404 nan 8.210 nan 0.000 0.455 130 D N 5.049 125.398 120.400 -0.086 0.000 2.399 130 D HA 0.083 4.722 4.640 -0.001 0.000 0.241 130 D C 0.947 177.256 176.300 0.014 0.000 1.133 130 D CA -0.244 53.745 54.000 -0.019 0.000 0.890 130 D CB 1.200 42.015 40.800 0.026 0.000 1.201 130 D HN 0.597 nan 8.370 nan 0.000 0.432 131 A N 2.232 125.068 122.820 0.026 0.000 1.978 131 A HA -0.213 4.106 4.320 -0.001 0.000 0.220 131 A C 2.251 179.931 177.584 0.160 0.000 1.170 131 A CA 1.978 54.068 52.037 0.088 0.000 0.636 131 A CB -0.657 18.383 19.000 0.066 0.000 0.810 131 A HN 0.638 nan 8.150 nan 0.000 0.448 132 S N -0.346 115.419 115.700 0.108 0.000 2.349 132 S HA -0.188 4.282 4.470 -0.001 0.000 0.216 132 S C 2.360 177.023 174.600 0.106 0.000 1.033 132 S CA 2.757 61.019 58.200 0.103 0.000 1.021 132 S CB -0.951 62.292 63.200 0.071 0.000 0.968 132 S HN 0.840 nan 8.310 nan 0.000 0.426 133 T N -0.466 114.145 114.554 0.096 0.000 2.699 133 T HA -0.178 4.172 4.350 -0.001 0.000 0.268 133 T C 1.662 176.406 174.700 0.073 0.000 1.036 133 T CA 1.684 63.837 62.100 0.088 0.000 1.147 133 T CB -1.082 67.858 68.868 0.120 0.000 0.862 133 T HN 0.454 nan 8.240 nan 0.000 0.446 134 F N 2.802 122.721 119.950 -0.051 0.000 2.126 134 F HA -0.062 4.465 4.527 -0.001 0.000 0.299 134 F C 2.016 177.755 175.800 -0.102 0.000 1.096 134 F CA 1.804 59.742 58.000 -0.104 0.000 1.255 134 F CB -0.756 38.153 39.000 -0.152 0.000 0.997 134 F HN 0.249 nan 8.300 nan 0.000 0.479 135 D N -0.285 120.169 120.400 0.090 0.000 2.123 135 D HA -0.166 4.473 4.640 -0.001 0.000 0.196 135 D C 2.468 178.711 176.300 -0.096 0.000 0.992 135 D CA 1.739 55.763 54.000 0.040 0.000 0.833 135 D CB -0.758 40.177 40.800 0.224 0.000 0.954 135 D HN 0.370 nan 8.370 nan 0.000 0.455 136 G N 0.166 108.933 108.800 -0.053 0.000 2.448 136 G HA2 -0.183 3.777 3.960 -0.001 0.000 0.219 136 G HA3 -0.183 3.777 3.960 -0.001 0.000 0.219 136 G C 1.498 176.325 174.900 -0.122 0.000 1.127 136 G CA 0.540 45.608 45.100 -0.053 0.000 0.766 136 G HN 0.259 nan 8.290 nan 0.000 0.552 137 I N 1.369 121.799 120.570 -0.234 0.000 2.235 137 I HA -0.042 4.127 4.170 -0.001 0.000 0.241 137 I C 2.803 178.702 176.117 -0.363 0.000 1.085 137 I CA 0.711 61.838 61.300 -0.288 0.000 1.378 137 I CB -1.109 36.690 38.000 -0.334 0.000 1.076 137 I HN 0.182 nan 8.210 nan 0.000 0.415 138 I N 0.357 120.553 120.570 -0.623 0.000 2.208 138 I HA -0.267 3.903 4.170 -0.001 0.000 0.245 138 I C 2.449 178.504 176.117 -0.103 0.000 1.097 138 I CA 1.447 62.494 61.300 -0.421 0.000 1.363 138 I CB -1.303 36.348 38.000 -0.582 0.000 1.051 138 I HN 0.161 nan 8.210 nan 0.000 0.413 139 Q N 1.342 121.074 119.800 -0.113 0.000 2.077 139 Q HA -0.205 4.134 4.340 -0.001 0.000 0.206 139 Q C 2.269 178.275 176.000 0.009 0.000 0.989 139 Q CA 1.507 57.304 55.803 -0.010 0.000 0.853 139 Q CB -0.529 28.206 28.738 -0.005 0.000 0.907 139 Q HN 0.551 nan 8.270 nan 0.000 0.418 140 K N 0.336 120.718 120.400 -0.030 0.000 2.032 140 K HA -0.102 4.217 4.320 -0.001 0.000 0.209 140 K C 2.000 178.613 176.600 0.022 0.000 1.048 140 K CA 1.348 57.627 56.287 -0.014 0.000 0.927 140 K CB -0.385 32.089 32.500 -0.043 0.000 0.712 140 K HN 0.202 nan 8.250 nan 0.000 0.441 141 A N 1.799 124.631 122.820 0.019 0.000 1.898 141 A HA -0.173 4.146 4.320 -0.001 0.000 0.216 141 A C 2.175 179.946 177.584 0.311 0.000 1.181 141 A CA 1.515 53.594 52.037 0.069 0.000 0.620 141 A CB -0.379 18.543 19.000 -0.131 0.000 0.819 141 A HN 0.153 nan 8.150 nan 0.000 0.442 142 K N 0.232 120.894 120.400 0.437 0.000 2.034 142 K HA -0.185 4.134 4.320 -0.001 0.000 0.214 142 K C 2.038 178.731 176.600 0.156 0.000 1.051 142 K CA 1.968 58.416 56.287 0.269 0.000 0.931 142 K CB -0.555 31.976 32.500 0.051 0.000 0.715 142 K HN 0.388 nan 8.250 nan 0.000 0.446 143 A N -0.436 122.446 122.820 0.104 0.000 2.021 143 A HA 0.086 4.405 4.320 -0.001 0.000 0.216 143 A C 2.229 179.851 177.584 0.064 0.000 1.163 143 A CA 1.451 53.528 52.037 0.066 0.000 0.676 143 A CB -0.319 18.705 19.000 0.039 0.000 0.818 143 A HN 0.495 nan 8.150 nan 0.000 0.453 144 G N -0.455 108.390 108.800 0.074 0.000 2.595 144 G HA2 0.103 4.063 3.960 -0.001 0.000 0.213 144 G HA3 0.103 4.063 3.960 -0.001 0.000 0.213 144 G C 0.901 175.836 174.900 0.058 0.000 1.141 144 G CA 0.612 45.742 45.100 0.050 0.000 0.806 144 G HN 0.837 nan 8.290 nan 0.000 0.530 145 C N 0.172 119.535 119.300 0.105 0.000 2.634 145 C HA 0.287 4.746 4.460 -0.001 0.000 0.417 145 C C -0.369 174.658 174.990 0.061 0.000 1.334 145 C CA -1.413 57.664 59.018 0.098 0.000 1.829 145 C CB 1.657 29.507 27.740 0.183 0.000 2.665 145 C HN 0.184 nan 8.230 nan 0.000 0.614 146 P HA -0.159 nan 4.420 nan 0.000 0.216 146 P C 1.800 179.086 177.300 -0.023 0.000 1.157 146 P CA 1.737 64.838 63.100 0.002 0.000 0.880 146 P CB -0.122 31.577 31.700 -0.002 0.000 0.791 147 V N -0.642 119.258 119.914 -0.023 0.000 2.343 147 V HA -0.226 3.893 4.120 -0.001 0.000 0.247 147 V C 2.479 178.422 176.094 -0.252 0.000 1.051 147 V CA 2.325 64.554 62.300 -0.117 0.000 1.036 147 V CB -1.478 30.294 31.823 -0.085 0.000 0.654 147 V HN 0.164 nan 8.190 nan 0.000 0.451 148 S N -0.758 114.839 115.700 -0.173 0.000 2.368 148 S HA -0.234 4.235 4.470 -0.001 0.000 0.225 148 S C 2.018 176.565 174.600 -0.089 0.000 1.030 148 S CA 1.423 59.532 58.200 -0.151 0.000 0.999 148 S CB -0.289 62.971 63.200 0.099 0.000 0.844 148 S HN 0.649 nan 8.310 nan 0.000 0.459 149 Q N 0.293 120.066 119.800 -0.045 0.000 2.224 149 Q HA -0.048 4.291 4.340 -0.001 0.000 0.203 149 Q C 2.172 178.145 176.000 -0.046 0.000 0.970 149 Q CA 1.175 56.959 55.803 -0.032 0.000 0.865 149 Q CB -0.257 28.472 28.738 -0.015 0.000 0.922 149 Q HN 0.483 nan 8.270 nan 0.000 0.445 150 V N 0.686 120.561 119.914 -0.066 0.000 2.788 150 V HA -0.044 4.075 4.120 -0.001 0.000 0.251 150 V C 1.344 177.398 176.094 -0.067 0.000 1.068 150 V CA 0.585 62.849 62.300 -0.060 0.000 1.090 150 V CB -0.274 31.512 31.823 -0.061 0.000 0.710 150 V HN 0.193 nan 8.190 nan 0.000 0.467 151 L N 2.063 123.226 121.223 -0.100 0.000 2.319 151 L HA 0.214 4.554 4.340 -0.001 0.000 0.280 151 L C 1.227 178.063 176.870 -0.056 0.000 1.099 151 L CA -0.052 54.732 54.840 -0.092 0.000 0.828 151 L CB 0.783 42.751 42.059 -0.153 0.000 1.150 151 L HN 0.294 nan 8.230 nan 0.000 0.442 152 K N 2.380 122.758 120.400 -0.035 0.000 2.469 152 K HA 0.336 4.655 4.320 -0.001 0.000 0.201 152 K C 0.348 176.940 176.600 -0.013 0.000 1.028 152 K CA -0.233 56.041 56.287 -0.021 0.000 1.170 152 K CB 0.435 32.927 32.500 -0.014 0.000 0.874 152 K HN 0.551 nan 8.250 nan 0.000 0.507 153 A N 1.185 123.996 122.820 -0.015 0.000 2.264 153 A HA 0.190 4.509 4.320 -0.001 0.000 0.304 153 A C -0.623 176.962 177.584 0.002 0.000 1.100 153 A CA -0.686 51.349 52.037 -0.003 0.000 0.839 153 A CB 0.477 19.478 19.000 0.001 0.000 1.121 153 A HN 0.503 nan 8.150 nan 0.000 0.496 154 E N 0.160 120.364 120.200 0.006 0.000 2.360 154 E HA 0.376 4.725 4.350 -0.001 0.000 0.269 154 E C -1.211 175.396 176.600 0.011 0.000 1.022 154 E CA 0.052 56.455 56.400 0.006 0.000 0.887 154 E CB 0.285 29.987 29.700 0.004 0.000 0.990 154 E HN 0.443 nan 8.360 nan 0.000 0.426 155 I N 4.237 124.813 120.570 0.011 0.000 2.439 155 I HA 0.186 4.355 4.170 -0.001 0.000 0.285 155 I C 0.010 176.117 176.117 -0.017 0.000 1.021 155 I CA -0.723 60.585 61.300 0.013 0.000 1.091 155 I CB 1.870 39.900 38.000 0.050 0.000 1.242 155 I HN 0.507 nan 8.210 nan 0.000 0.439 156 T N 4.401 118.933 114.554 -0.036 0.000 2.945 156 T HA 0.680 5.030 4.350 -0.001 0.000 0.286 156 T C -0.587 174.065 174.700 -0.079 0.000 1.025 156 T CA -0.827 61.248 62.100 -0.042 0.000 1.039 156 T CB 2.398 71.249 68.868 -0.030 0.000 1.068 156 T HN 0.404 nan 8.240 nan 0.000 0.497 157 L N 1.193 122.388 121.223 -0.047 0.000 2.362 157 L HA 0.561 4.900 4.340 -0.001 0.000 0.275 157 L C -1.402 175.489 176.870 0.035 0.000 0.998 157 L CA -0.604 54.216 54.840 -0.033 0.000 0.820 157 L CB 1.753 43.822 42.059 0.017 0.000 1.270 157 L HN 0.835 nan 8.230 nan 0.000 0.415 158 D N 4.481 124.913 120.400 0.052 0.000 2.863 158 D HA 0.436 5.076 4.640 -0.001 0.000 0.245 158 D C -1.683 174.704 176.300 0.145 0.000 1.211 158 D CA 0.082 54.103 54.000 0.036 0.000 0.888 158 D CB 2.381 43.177 40.800 -0.006 0.000 1.483 158 D HN 0.439 nan 8.370 nan 0.000 0.533 159 Y N -0.782 119.549 120.300 0.052 0.000 2.625 159 Y HA 0.548 5.098 4.550 -0.001 0.000 0.338 159 Y C -1.586 174.354 175.900 0.067 0.000 1.123 159 Y CA -0.946 57.208 58.100 0.089 0.000 1.046 159 Y CB 1.370 39.937 38.460 0.179 0.000 1.299 159 Y HN 0.063 nan 8.280 nan 0.000 0.464 160 Q N 3.279 123.234 119.800 0.257 0.000 2.337 160 Q HA 0.533 4.872 4.340 -0.001 0.000 0.270 160 Q C -1.797 174.316 176.000 0.189 0.000 1.043 160 Q CA -1.047 54.826 55.803 0.117 0.000 0.794 160 Q CB 3.265 32.028 28.738 0.042 0.000 1.281 160 Q HN 0.747 nan 8.270 nan 0.000 0.446 161 L N 2.788 124.065 121.223 0.090 0.000 2.325 161 L HA 0.529 4.868 4.340 -0.001 0.000 0.281 161 L C -1.209 175.562 176.870 -0.166 0.000 1.004 161 L CA -0.568 54.172 54.840 -0.167 0.000 0.823 161 L CB 1.258 43.045 42.059 -0.453 0.000 1.236 161 L HN 0.631 nan 8.230 nan 0.000 0.415 162 K N 3.793 124.093 120.400 -0.167 0.000 2.172 162 K HA 0.440 4.759 4.320 -0.001 0.000 0.276 162 K C 0.376 176.886 176.600 -0.151 0.000 1.013 162 K CA -0.366 55.849 56.287 -0.121 0.000 0.913 162 K CB 1.218 33.669 32.500 -0.081 0.000 1.055 162 K HN 0.825 nan 8.250 nan 0.000 0.461 163 S N 0.000 115.631 115.700 -0.116 0.000 2.498 163 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 163 S CA 0.000 58.134 58.200 -0.110 0.000 1.107 163 S CB 0.000 63.150 63.200 -0.083 0.000 0.593 163 S HN 0.000 nan 8.310 nan 0.000 0.517