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 1si4_1_C DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNV KAAWGKVGAH AGEYGAEALE RMFLSFPTTK TYFPHFDLSH DATA SEQUENCE GSAQVKGHGK KVADALTNAV AHVDDMPNAL SALSDLHAHK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA AHLPAEFTPA VHASLDKFLA SVSTVLTSKY R 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 0.000 176.096 176.094 0.003 0.000 1.182 1 V CA 0.000 62.295 62.300 -0.008 0.000 1.235 1 V CB 0.000 31.816 31.823 -0.012 0.000 1.184 2 L N 3.745 124.976 121.223 0.014 0.000 2.380 2 L HA 0.574 4.913 4.340 -0.001 0.000 0.273 2 L C 0.981 177.857 176.870 0.010 0.000 1.138 2 L CA 0.139 54.994 54.840 0.024 0.000 0.832 2 L CB 1.606 43.694 42.059 0.048 0.000 1.124 2 L HN 0.905 nan 8.230 nan 0.000 0.454 3 S N 2.254 117.957 115.700 0.006 0.000 2.707 3 S HA 0.402 4.871 4.470 -0.001 0.000 0.276 3 S C -2.024 172.573 174.600 -0.005 0.000 1.179 3 S CA -1.261 56.938 58.200 -0.002 0.000 0.992 3 S CB 1.343 64.540 63.200 -0.004 0.000 1.030 3 S HN 0.386 nan 8.310 nan 0.000 0.554 4 P HA 0.120 nan 4.420 nan 0.000 0.223 4 P C 1.158 178.450 177.300 -0.014 0.000 1.151 4 P CA 1.290 64.383 63.100 -0.011 0.000 0.787 4 P CB -0.131 31.563 31.700 -0.010 0.000 0.788 5 A N -0.676 122.137 122.820 -0.012 0.000 2.021 5 A HA -0.103 4.216 4.320 -0.001 0.000 0.216 5 A C 1.932 179.507 177.584 -0.015 0.000 1.163 5 A CA 1.218 53.247 52.037 -0.013 0.000 0.676 5 A CB -0.875 18.119 19.000 -0.011 0.000 0.818 5 A HN 0.039 nan 8.150 nan 0.000 0.453 6 D N 0.457 120.850 120.400 -0.012 0.000 2.084 6 D HA -0.117 4.522 4.640 -0.001 0.000 0.196 6 D C 1.798 178.078 176.300 -0.034 0.000 0.985 6 D CA 1.328 55.322 54.000 -0.009 0.000 0.826 6 D CB -0.231 40.576 40.800 0.011 0.000 0.978 6 D HN 0.455 nan 8.370 nan 0.000 0.456 7 K N 0.245 120.621 120.400 -0.040 0.000 2.103 7 K HA -0.099 4.221 4.320 -0.001 0.000 0.207 7 K C 2.121 178.671 176.600 -0.083 0.000 1.048 7 K CA 1.308 57.549 56.287 -0.077 0.000 0.930 7 K CB -0.260 32.209 32.500 -0.052 0.000 0.716 7 K HN 0.057 nan 8.250 nan 0.000 0.444 8 T N 1.042 115.566 114.554 -0.050 0.000 2.867 8 T HA -0.086 4.264 4.350 -0.001 0.000 0.268 8 T C 1.412 176.093 174.700 -0.033 0.000 1.057 8 T CA 1.419 63.496 62.100 -0.038 0.000 1.136 8 T CB -0.272 68.582 68.868 -0.024 0.000 0.874 8 T HN 0.363 nan 8.240 nan 0.000 0.466 9 N N 0.562 119.243 118.700 -0.033 0.000 2.207 9 N HA -0.027 4.712 4.740 -0.001 0.000 0.182 9 N C 1.887 177.386 175.510 -0.018 0.000 1.020 9 N CA 0.684 53.725 53.050 -0.015 0.000 0.858 9 N CB -0.144 38.337 38.487 -0.009 0.000 0.991 9 N HN 0.127 nan 8.380 nan 0.000 0.427 10 V N 1.886 121.753 119.914 -0.080 0.000 2.287 10 V HA -0.249 3.870 4.120 -0.001 0.000 0.248 10 V C 2.066 178.104 176.094 -0.093 0.000 1.053 10 V CA 1.671 63.875 62.300 -0.159 0.000 1.027 10 V CB -0.540 30.987 31.823 -0.493 0.000 0.646 10 V HN 0.249 nan 8.190 nan 0.000 0.447 11 K N 0.389 120.726 120.400 -0.105 0.000 2.063 11 K HA -0.146 4.173 4.320 -0.001 0.000 0.208 11 K C 2.362 178.974 176.600 0.019 0.000 1.048 11 K CA 1.546 57.807 56.287 -0.043 0.000 0.928 11 K CB -0.489 31.976 32.500 -0.058 0.000 0.713 11 K HN 0.485 nan 8.250 nan 0.000 0.442 12 A N 1.459 124.287 122.820 0.014 0.000 1.858 12 A HA -0.135 4.184 4.320 -0.001 0.000 0.216 12 A C 2.370 179.990 177.584 0.060 0.000 1.190 12 A CA 1.980 54.034 52.037 0.028 0.000 0.617 12 A CB -0.760 18.252 19.000 0.020 0.000 0.827 12 A HN 0.347 nan 8.150 nan 0.000 0.443 13 A N -2.406 120.472 122.820 0.095 0.000 1.968 13 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 13 A C 2.005 179.713 177.584 0.207 0.000 1.169 13 A CA 1.046 53.173 52.037 0.151 0.000 0.638 13 A CB -0.634 18.480 19.000 0.190 0.000 0.812 13 A HN 0.820 nan 8.150 nan 0.000 0.446 14 W N 0.351 121.654 121.300 0.005 0.000 3.256 14 W HA 0.100 4.759 4.660 -0.001 0.000 0.269 14 W C 1.596 178.111 176.519 -0.007 0.000 1.310 14 W CA 0.547 57.902 57.345 0.017 0.000 1.673 14 W CB 0.209 29.660 29.460 -0.015 0.000 1.115 14 W HN 0.423 nan 8.180 nan 0.000 0.686 15 G N 0.151 108.991 108.800 0.067 0.000 2.539 15 G HA2 -0.150 3.809 3.960 -0.001 0.000 0.215 15 G HA3 -0.150 3.809 3.960 -0.001 0.000 0.215 15 G C 1.513 176.361 174.900 -0.087 0.000 1.141 15 G CA 0.260 45.353 45.100 -0.011 0.000 0.806 15 G HN -0.045 nan 8.290 nan 0.000 0.533 16 K N 0.724 121.078 120.400 -0.077 0.000 2.432 16 K HA 0.101 4.420 4.320 -0.001 0.000 0.196 16 K C 2.396 178.887 176.600 -0.182 0.000 1.038 16 K CA 0.160 56.394 56.287 -0.087 0.000 0.986 16 K CB 0.072 32.566 32.500 -0.010 0.000 0.782 16 K HN 0.263 nan 8.250 nan 0.000 0.485 17 V N 0.712 120.436 119.914 -0.315 0.000 2.343 17 V HA -0.201 3.918 4.120 -0.001 0.000 0.247 17 V C 1.919 177.691 176.094 -0.537 0.000 1.051 17 V CA 1.781 63.757 62.300 -0.540 0.000 1.036 17 V CB -1.185 30.108 31.823 -0.885 0.000 0.654 17 V HN 0.555 nan 8.190 nan 0.000 0.451 18 G N 0.484 109.048 108.800 -0.394 0.000 2.672 18 G HA2 -0.403 3.556 3.960 -0.001 0.000 0.332 18 G HA3 -0.403 3.556 3.960 -0.001 0.000 0.332 18 G C 1.127 175.812 174.900 -0.358 0.000 1.213 18 G CA 1.034 45.931 45.100 -0.340 0.000 0.980 18 G HN 1.199 nan 8.290 nan 0.000 0.548 19 A N -0.458 122.098 122.820 -0.440 0.000 2.218 19 A HA 0.407 4.726 4.320 -0.001 0.000 0.209 19 A C 1.350 178.769 177.584 -0.275 0.000 1.168 19 A CA 1.326 53.177 52.037 -0.311 0.000 0.804 19 A CB -0.223 18.635 19.000 -0.237 0.000 0.834 19 A HN 0.774 nan 8.150 nan 0.000 0.482 20 H N -0.796 118.003 119.070 -0.451 0.000 2.640 20 H HA 0.447 5.002 4.556 -0.001 0.000 0.312 20 H C 1.583 176.345 175.328 -0.943 0.000 1.110 20 H CA -0.036 55.593 56.048 -0.699 0.000 1.098 20 H CB 0.399 29.570 29.762 -0.986 0.000 1.485 20 H HN 0.482 nan 8.280 nan 0.000 0.526 21 A N 0.639 123.191 122.820 -0.447 0.000 1.975 21 A HA 0.087 4.406 4.320 -0.001 0.000 0.215 21 A C 2.025 179.531 177.584 -0.130 0.000 1.170 21 A CA 1.016 52.840 52.037 -0.355 0.000 0.656 21 A CB 0.026 18.909 19.000 -0.195 0.000 0.821 21 A HN 0.492 nan 8.150 nan 0.000 0.449 22 G N -0.919 107.828 108.800 -0.089 0.000 4.757 22 G HA2 0.441 4.400 3.960 -0.001 0.000 0.303 22 G HA3 0.441 4.400 3.960 -0.001 0.000 0.303 22 G C 0.221 175.119 174.900 -0.002 0.000 1.318 22 G CA 0.522 45.620 45.100 -0.002 0.000 1.020 22 G HN 0.424 nan 8.290 nan 0.000 0.589 23 E N -0.717 119.478 120.200 -0.008 0.000 2.505 23 E HA 0.076 4.425 4.350 -0.001 0.000 0.212 23 E C 0.487 177.185 176.600 0.164 0.000 0.825 23 E CA -0.150 56.266 56.400 0.028 0.000 1.333 23 E CB 0.559 30.226 29.700 -0.055 0.000 1.319 23 E HN 0.274 nan 8.360 nan 0.000 0.658 24 Y N -0.130 120.091 120.300 -0.132 0.000 2.397 24 Y HA 0.269 4.818 4.550 -0.002 0.000 0.292 24 Y C 2.290 178.182 175.900 -0.012 0.000 1.115 24 Y CA 1.193 59.222 58.100 -0.119 0.000 1.208 24 Y CB -0.578 37.771 38.460 -0.185 0.000 1.046 24 Y HN 0.136 nan 8.280 nan 0.000 0.552 25 G N -0.595 108.311 108.800 0.177 0.000 2.430 25 G HA2 -0.049 3.910 3.960 -0.001 0.000 0.216 25 G HA3 -0.049 3.910 3.960 -0.001 0.000 0.216 25 G C 1.851 176.793 174.900 0.070 0.000 1.146 25 G CA 0.829 46.007 45.100 0.129 0.000 0.793 25 G HN 0.394 nan 8.290 nan 0.000 0.537 26 A N 0.704 123.568 122.820 0.073 0.000 1.897 26 A HA 0.089 4.409 4.320 -0.001 0.000 0.215 26 A C 2.074 179.687 177.584 0.047 0.000 1.181 26 A CA 1.817 53.892 52.037 0.065 0.000 0.620 26 A CB -0.355 18.686 19.000 0.068 0.000 0.821 26 A HN 0.425 nan 8.150 nan 0.000 0.443 27 E N 0.034 120.268 120.200 0.057 0.000 2.031 27 E HA -0.132 4.217 4.350 -0.001 0.000 0.193 27 E C 2.135 178.730 176.600 -0.009 0.000 0.994 27 E CA 1.085 57.508 56.400 0.039 0.000 0.800 27 E CB -0.268 29.466 29.700 0.056 0.000 0.752 27 E HN 0.503 nan 8.360 nan 0.000 0.447 28 A N 0.896 123.710 122.820 -0.009 0.000 1.978 28 A HA -0.164 4.155 4.320 -0.001 0.000 0.220 28 A C 2.182 179.694 177.584 -0.119 0.000 1.170 28 A CA 1.112 53.123 52.037 -0.042 0.000 0.636 28 A CB -0.589 18.416 19.000 0.009 0.000 0.810 28 A HN 0.326 nan 8.150 nan 0.000 0.448 29 L N -1.181 119.947 121.223 -0.158 0.000 2.056 29 L HA -0.151 4.188 4.340 -0.001 0.000 0.207 29 L C 2.732 179.287 176.870 -0.525 0.000 1.078 29 L CA 1.630 56.223 54.840 -0.412 0.000 0.749 29 L CB -0.381 41.506 42.059 -0.287 0.000 0.901 29 L HN 0.522 nan 8.230 nan 0.000 0.433 30 E N 0.269 120.387 120.200 -0.137 0.000 2.072 30 E HA -0.214 4.135 4.350 -0.001 0.000 0.191 30 E C 2.340 178.937 176.600 -0.005 0.000 0.985 30 E CA 0.963 57.399 56.400 0.060 0.000 0.801 30 E CB 0.137 29.908 29.700 0.119 0.000 0.750 30 E HN 0.355 nan 8.360 nan 0.000 0.452 31 R N 0.077 120.537 120.500 -0.067 0.000 2.105 31 R HA -0.140 4.199 4.340 -0.001 0.000 0.239 31 R C 2.488 178.704 176.300 -0.140 0.000 1.135 31 R CA 1.735 57.775 56.100 -0.100 0.000 0.967 31 R CB -0.266 29.970 30.300 -0.108 0.000 0.861 31 R HN 0.297 nan 8.270 nan 0.000 0.442 32 M N -0.256 119.260 119.600 -0.140 0.000 2.156 32 M HA -0.131 4.348 4.480 -0.001 0.000 0.264 32 M C 1.276 177.592 176.300 0.027 0.000 1.067 32 M CA 1.673 56.946 55.300 -0.045 0.000 1.131 32 M CB 0.024 32.546 32.600 -0.131 0.000 1.368 32 M HN 0.019 nan 8.290 nan 0.000 0.416 33 F N 0.478 120.444 119.950 0.027 0.000 2.134 33 F HA -0.168 4.359 4.527 -0.001 0.000 0.299 33 F C 2.112 177.909 175.800 -0.006 0.000 1.097 33 F CA 1.081 59.097 58.000 0.026 0.000 1.264 33 F CB -1.144 37.853 39.000 -0.004 0.000 1.001 33 F HN 0.151 nan 8.300 nan 0.000 0.479 34 L N -1.009 120.294 121.223 0.132 0.000 2.068 34 L HA -0.098 4.241 4.340 -0.001 0.000 0.204 34 L C 2.470 179.281 176.870 -0.099 0.000 1.076 34 L CA 1.466 56.315 54.840 0.015 0.000 0.753 34 L CB -0.877 41.167 42.059 -0.024 0.000 0.910 34 L HN -0.059 nan 8.230 nan 0.000 0.439 35 S N -1.107 114.426 115.700 -0.280 0.000 2.371 35 S HA 0.024 4.493 4.470 -0.001 0.000 0.224 35 S C 0.128 174.352 174.600 -0.627 0.000 1.029 35 S CA 0.789 58.608 58.200 -0.634 0.000 0.978 35 S CB -0.130 62.350 63.200 -1.201 0.000 0.833 35 S HN 0.256 nan 8.310 nan 0.000 0.466 36 F N 0.397 120.404 119.950 0.095 0.000 2.550 36 F HA 0.421 4.947 4.527 -0.001 0.000 0.348 36 F C -2.274 173.613 175.800 0.144 0.000 1.219 36 F CA -2.777 55.286 58.000 0.105 0.000 1.203 36 F CB 0.580 39.641 39.000 0.101 0.000 1.436 36 F HN -0.063 nan 8.300 nan 0.000 0.541 37 P HA -0.249 nan 4.420 nan 0.000 0.218 37 P C 1.898 179.316 177.300 0.197 0.000 1.150 37 P CA 2.287 65.501 63.100 0.190 0.000 0.841 37 P CB -0.003 31.765 31.700 0.113 0.000 0.784 38 T N -4.198 110.475 114.554 0.198 0.000 2.929 38 T HA -0.155 4.194 4.350 -0.001 0.000 0.271 38 T C 1.681 176.517 174.700 0.226 0.000 1.085 38 T CA 1.814 64.008 62.100 0.157 0.000 1.125 38 T CB -1.704 67.243 68.868 0.130 0.000 0.874 38 T HN 0.244 nan 8.240 nan 0.000 0.494 39 T N 0.122 114.892 114.554 0.359 0.000 2.962 39 T HA 0.018 4.367 4.350 -0.001 0.000 0.270 39 T C 1.767 176.864 174.700 0.662 0.000 1.088 39 T CA 0.705 63.126 62.100 0.535 0.000 1.127 39 T CB -0.491 68.674 68.868 0.494 0.000 0.883 39 T HN 0.499 nan 8.240 nan 0.000 0.493 40 K N 1.360 122.026 120.400 0.443 0.000 2.439 40 K HA -0.022 4.297 4.320 -0.001 0.000 0.197 40 K C 2.478 179.161 176.600 0.138 0.000 1.041 40 K CA 1.402 57.821 56.287 0.219 0.000 0.970 40 K CB -0.391 32.070 32.500 -0.065 0.000 0.773 40 K HN 0.677 nan 8.250 nan 0.000 0.479 41 T N -1.875 112.709 114.554 0.050 0.000 3.007 41 T HA -0.128 4.222 4.350 -0.001 0.000 0.270 41 T C 1.412 175.924 174.700 -0.313 0.000 1.107 41 T CA 0.765 62.768 62.100 -0.163 0.000 1.118 41 T CB -0.272 68.446 68.868 -0.251 0.000 0.889 41 T HN 0.165 nan 8.240 nan 0.000 0.506 42 Y N 0.394 120.614 120.300 -0.134 0.000 2.511 42 Y HA 0.398 4.947 4.550 -0.001 0.000 0.279 42 Y C 0.204 175.519 175.900 -0.975 0.000 1.157 42 Y CA -0.905 56.890 58.100 -0.508 0.000 1.300 42 Y CB 0.087 38.197 38.460 -0.584 0.000 1.052 42 Y HN 0.248 nan 8.280 nan 0.000 0.529 43 F N -1.117 118.729 119.950 -0.173 0.000 2.542 43 F HA 0.385 4.911 4.527 -0.002 0.000 0.323 43 F C -2.012 173.618 175.800 -0.282 0.000 1.411 43 F CA -2.652 55.114 58.000 -0.390 0.000 1.124 43 F CB 0.570 39.219 39.000 -0.585 0.000 1.331 43 F HN -0.133 nan 8.300 nan 0.000 0.560 44 P HA -0.169 nan 4.420 nan 0.000 0.216 44 P C 0.854 177.878 177.300 -0.461 0.000 1.153 44 P CA 1.721 64.541 63.100 -0.467 0.000 0.858 44 P CB 0.088 31.308 31.700 -0.801 0.000 0.789 45 H N -3.131 116.034 119.070 0.159 0.000 2.488 45 H HA 0.273 4.828 4.556 -0.001 0.000 0.294 45 H C -0.027 175.478 175.328 0.294 0.000 1.088 45 H CA -0.475 55.681 56.048 0.180 0.000 1.086 45 H CB -0.560 29.285 29.762 0.137 0.000 1.569 45 H HN 0.131 nan 8.280 nan 0.000 0.548 46 F N 1.429 121.408 119.950 0.048 0.000 2.425 46 F HA 0.177 4.703 4.527 -0.001 0.000 0.331 46 F C 0.708 176.496 175.800 -0.021 0.000 1.085 46 F CA -1.437 56.583 58.000 0.034 0.000 1.028 46 F CB 1.373 40.399 39.000 0.043 0.000 1.177 46 F HN -0.051 nan 8.300 nan 0.000 0.487 47 D N 3.540 123.966 120.400 0.043 0.000 2.393 47 D HA 0.202 4.841 4.640 -0.001 0.000 0.232 47 D C 0.181 176.490 176.300 0.014 0.000 1.192 47 D CA 0.130 54.135 54.000 0.008 0.000 0.882 47 D CB 0.298 41.080 40.800 -0.031 0.000 1.038 47 D HN 0.480 nan 8.370 nan 0.000 0.499 48 L N 2.434 123.643 121.223 -0.023 0.000 2.628 48 L HA 0.131 4.470 4.340 -0.001 0.000 0.229 48 L C 1.183 178.041 176.870 -0.020 0.000 1.137 48 L CA -0.369 54.415 54.840 -0.093 0.000 0.909 48 L CB -0.348 41.500 42.059 -0.350 0.000 1.137 48 L HN 0.261 nan 8.230 nan 0.000 0.470 49 S N -1.377 114.328 115.700 0.009 0.000 2.566 49 S HA -0.046 4.423 4.470 -0.001 0.000 0.280 49 S C 0.235 174.890 174.600 0.092 0.000 1.343 49 S CA -0.434 57.794 58.200 0.046 0.000 1.036 49 S CB 0.246 63.466 63.200 0.033 0.000 0.866 49 S HN 0.347 nan 8.310 nan 0.000 0.526 50 H N 1.393 120.473 119.070 0.016 0.000 3.157 50 H HA 0.337 4.892 4.556 -0.002 0.000 0.299 50 H C 1.603 176.945 175.328 0.023 0.000 0.961 50 H CA 1.309 57.372 56.048 0.025 0.000 1.428 50 H CB -0.536 29.236 29.762 0.016 0.000 1.459 50 H HN 1.262 nan 8.280 nan 0.000 0.566 51 G N 3.318 111.924 108.800 -0.323 0.000 2.143 51 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.249 51 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.249 51 G C 0.508 175.342 174.900 -0.111 0.000 0.981 51 G CA 0.453 45.376 45.100 -0.295 0.000 0.665 51 G HN 0.901 nan 8.290 nan 0.000 0.528 52 S N -0.115 115.559 115.700 -0.043 0.000 2.558 52 S HA 0.532 5.002 4.470 -0.001 0.000 0.288 52 S C 1.878 176.470 174.600 -0.012 0.000 1.318 52 S CA 0.729 58.919 58.200 -0.018 0.000 1.056 52 S CB 0.908 64.112 63.200 0.007 0.000 0.853 52 S HN 1.611 nan 8.310 nan 0.000 0.505 53 A N 3.807 126.613 122.820 -0.024 0.000 1.929 53 A HA -0.059 4.260 4.320 -0.001 0.000 0.216 53 A C 2.119 179.694 177.584 -0.015 0.000 1.176 53 A CA 1.490 53.516 52.037 -0.019 0.000 0.628 53 A CB -0.789 18.195 19.000 -0.027 0.000 0.816 53 A HN 0.951 nan 8.150 nan 0.000 0.444 54 Q N -0.295 119.472 119.800 -0.055 0.000 2.124 54 Q HA -0.117 4.222 4.340 -0.001 0.000 0.202 54 Q C 1.815 177.830 176.000 0.024 0.000 0.977 54 Q CA 1.749 57.481 55.803 -0.117 0.000 0.850 54 Q CB -0.130 28.408 28.738 -0.332 0.000 0.901 54 Q HN 0.433 nan 8.270 nan 0.000 0.429 55 V N 0.806 120.780 119.914 0.100 0.000 2.548 55 V HA -0.205 3.914 4.120 -0.001 0.000 0.249 55 V C 2.218 178.423 176.094 0.184 0.000 1.055 55 V CA 1.847 64.284 62.300 0.229 0.000 1.065 55 V CB -0.439 31.521 31.823 0.228 0.000 0.681 55 V HN 0.343 nan 8.190 nan 0.000 0.462 56 K N 0.726 121.188 120.400 0.104 0.000 2.001 56 K HA -0.106 4.214 4.320 -0.001 0.000 0.208 56 K C 2.206 178.859 176.600 0.088 0.000 1.048 56 K CA 1.706 58.039 56.287 0.076 0.000 0.932 56 K CB -0.716 31.805 32.500 0.036 0.000 0.715 56 K HN 0.398 nan 8.250 nan 0.000 0.437 57 G N -0.091 108.761 108.800 0.087 0.000 2.446 57 G HA2 -0.332 3.628 3.960 -0.001 0.000 0.217 57 G HA3 -0.332 3.628 3.960 -0.001 0.000 0.217 57 G C 1.375 176.364 174.900 0.147 0.000 1.168 57 G CA 1.492 46.647 45.100 0.092 0.000 0.771 57 G HN 0.531 nan 8.290 nan 0.000 0.551 58 H N 0.705 119.856 119.070 0.135 0.000 2.457 58 H HA 0.054 4.609 4.556 -0.001 0.000 0.294 58 H C 2.583 178.005 175.328 0.157 0.000 1.064 58 H CA 1.476 57.649 56.048 0.208 0.000 1.330 58 H CB -0.355 29.633 29.762 0.376 0.000 1.395 58 H HN 0.252 nan 8.280 nan 0.000 0.541 59 G N 0.246 109.100 108.800 0.090 0.000 2.448 59 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.218 59 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.218 59 G C 1.743 176.652 174.900 0.016 0.000 1.135 59 G CA 0.205 45.325 45.100 0.033 0.000 0.784 59 G HN 0.228 nan 8.290 nan 0.000 0.543 60 K N 0.979 121.393 120.400 0.023 0.000 2.001 60 K HA -0.034 4.286 4.320 -0.001 0.000 0.208 60 K C 2.546 179.161 176.600 0.025 0.000 1.048 60 K CA 1.102 57.404 56.287 0.026 0.000 0.932 60 K CB -0.274 32.243 32.500 0.029 0.000 0.715 60 K HN 0.266 nan 8.250 nan 0.000 0.437 61 K N 0.424 120.824 120.400 -0.001 0.000 2.032 61 K HA -0.117 4.202 4.320 -0.001 0.000 0.209 61 K C 2.175 178.774 176.600 -0.003 0.000 1.048 61 K CA 1.478 57.767 56.287 0.003 0.000 0.927 61 K CB -0.412 32.086 32.500 -0.004 0.000 0.712 61 K HN -0.081 nan 8.250 nan 0.000 0.441 62 V N 1.901 121.766 119.914 -0.082 0.000 2.252 62 V HA -0.326 3.793 4.120 -0.001 0.000 0.249 62 V C 2.535 178.682 176.094 0.088 0.000 1.056 62 V CA 2.229 64.512 62.300 -0.028 0.000 1.022 62 V CB -0.911 30.873 31.823 -0.064 0.000 0.641 62 V HN 0.432 nan 8.190 nan 0.000 0.445 63 A N -0.177 122.724 122.820 0.135 0.000 1.902 63 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 63 A C 1.966 179.723 177.584 0.289 0.000 1.181 63 A CA 2.109 54.312 52.037 0.276 0.000 0.623 63 A CB -0.642 18.477 19.000 0.198 0.000 0.818 63 A HN 0.578 nan 8.150 nan 0.000 0.443 64 D N -0.006 120.495 120.400 0.169 0.000 2.178 64 D HA 0.019 4.658 4.640 -0.001 0.000 0.202 64 D C 2.184 178.575 176.300 0.151 0.000 0.974 64 D CA 1.307 55.400 54.000 0.155 0.000 0.841 64 D CB -0.432 40.427 40.800 0.098 0.000 0.953 64 D HN 0.429 nan 8.370 nan 0.000 0.478 65 A N 0.685 123.578 122.820 0.121 0.000 1.902 65 A HA -0.122 4.197 4.320 -0.001 0.000 0.217 65 A C 2.322 179.962 177.584 0.093 0.000 1.181 65 A CA 0.913 53.008 52.037 0.097 0.000 0.623 65 A CB -0.731 18.314 19.000 0.076 0.000 0.818 65 A HN 0.210 nan 8.150 nan 0.000 0.443 66 L N -0.940 120.339 121.223 0.094 0.000 2.156 66 L HA -0.119 4.221 4.340 -0.001 0.000 0.208 66 L C 2.707 179.582 176.870 0.008 0.000 1.095 66 L CA 1.550 56.386 54.840 -0.007 0.000 0.770 66 L CB -0.708 41.250 42.059 -0.168 0.000 0.914 66 L HN 0.324 nan 8.230 nan 0.000 0.439 67 T N -0.738 113.938 114.554 0.203 0.000 2.777 67 T HA -0.179 4.170 4.350 -0.001 0.000 0.266 67 T C 1.685 176.487 174.700 0.171 0.000 1.040 67 T CA 1.716 63.974 62.100 0.263 0.000 1.141 67 T CB -0.282 68.778 68.868 0.320 0.000 0.868 67 T HN 0.288 nan 8.240 nan 0.000 0.444 68 N N 1.150 119.956 118.700 0.177 0.000 2.309 68 N HA 0.025 4.764 4.740 -0.001 0.000 0.182 68 N C 1.823 177.511 175.510 0.297 0.000 1.018 68 N CA 1.124 54.315 53.050 0.234 0.000 0.876 68 N CB -0.285 38.309 38.487 0.178 0.000 0.972 68 N HN 0.339 nan 8.380 nan 0.000 0.434 69 A N -0.111 122.825 122.820 0.194 0.000 1.898 69 A HA -0.036 4.283 4.320 -0.001 0.000 0.216 69 A C 2.326 180.045 177.584 0.225 0.000 1.181 69 A CA 1.438 53.602 52.037 0.211 0.000 0.620 69 A CB -0.853 18.253 19.000 0.177 0.000 0.819 69 A HN 0.161 nan 8.150 nan 0.000 0.442 70 V N 0.057 120.036 119.914 0.109 0.000 2.332 70 V HA -0.275 3.844 4.120 -0.001 0.000 0.248 70 V C 3.049 179.114 176.094 -0.049 0.000 1.055 70 V CA 1.971 64.219 62.300 -0.086 0.000 1.038 70 V CB -1.296 30.427 31.823 -0.166 0.000 0.651 70 V HN 0.609 nan 8.190 nan 0.000 0.450 71 A N -0.356 122.449 122.820 -0.026 0.000 1.933 71 A HA -0.209 4.110 4.320 -0.001 0.000 0.218 71 A C 1.587 178.954 177.584 -0.363 0.000 1.175 71 A CA 1.948 53.861 52.037 -0.207 0.000 0.628 71 A CB -0.580 18.248 19.000 -0.287 0.000 0.814 71 A HN 0.775 nan 8.150 nan 0.000 0.444 72 H N -1.918 117.168 119.070 0.026 0.000 2.481 72 H HA 0.333 4.888 4.556 -0.002 0.000 0.273 72 H C 0.980 176.327 175.328 0.032 0.000 1.145 72 H CA 0.101 56.164 56.048 0.024 0.000 0.964 72 H CB 0.118 29.896 29.762 0.027 0.000 1.722 72 H HN 0.126 nan 8.280 nan 0.000 0.573 73 V N 0.153 120.127 119.914 0.100 0.000 2.794 73 V HA -0.230 3.889 4.120 -0.001 0.000 0.260 73 V C 1.034 177.174 176.094 0.077 0.000 1.103 73 V CA 2.098 64.462 62.300 0.107 0.000 1.125 73 V CB -0.021 31.819 31.823 0.028 0.000 0.702 73 V HN 0.559 nan 8.190 nan 0.000 0.494 74 D N -0.741 119.692 120.400 0.055 0.000 2.368 74 D HA 0.139 4.779 4.640 -0.001 0.000 0.218 74 D C 0.320 176.639 176.300 0.032 0.000 1.112 74 D CA 0.453 54.473 54.000 0.033 0.000 0.834 74 D CB 0.496 41.306 40.800 0.016 0.000 0.953 74 D HN 0.679 nan 8.370 nan 0.000 0.505 75 D N -0.512 119.920 120.400 0.053 0.000 3.120 75 D HA 0.085 4.724 4.640 -0.001 0.000 0.331 75 D C 1.605 177.917 176.300 0.019 0.000 1.595 75 D CA -0.006 54.013 54.000 0.032 0.000 0.771 75 D CB 0.176 41.013 40.800 0.061 0.000 1.274 75 D HN -0.169 nan 8.370 nan 0.000 0.503 76 M N 0.003 119.609 119.600 0.011 0.000 2.106 76 M HA -0.042 4.437 4.480 -0.001 0.000 0.259 76 M C -0.858 175.400 176.300 -0.070 0.000 1.068 76 M CA 1.784 57.079 55.300 -0.009 0.000 1.100 76 M CB -1.367 31.224 32.600 -0.014 0.000 1.351 76 M HN 0.114 nan 8.290 nan 0.000 0.404 77 P HA -0.148 nan 4.420 nan 0.000 0.215 77 P C 0.853 178.110 177.300 -0.071 0.000 1.157 77 P CA 1.327 64.207 63.100 -0.366 0.000 0.874 77 P CB -0.283 31.094 31.700 -0.539 0.000 0.790 78 N N -0.516 118.167 118.700 -0.028 0.000 2.106 78 N HA -0.110 4.629 4.740 -0.001 0.000 0.188 78 N C 1.793 177.311 175.510 0.014 0.000 1.029 78 N CA 1.473 54.545 53.050 0.037 0.000 0.848 78 N CB -0.818 37.677 38.487 0.013 0.000 1.007 78 N HN 0.055 nan 8.380 nan 0.000 0.423 79 A N 1.773 124.571 122.820 -0.037 0.000 1.908 79 A HA -0.074 4.245 4.320 -0.001 0.000 0.218 79 A C 1.826 179.377 177.584 -0.055 0.000 1.181 79 A CA 1.146 53.110 52.037 -0.122 0.000 0.627 79 A CB -0.561 18.355 19.000 -0.140 0.000 0.818 79 A HN 0.251 nan 8.150 nan 0.000 0.445 80 L N 0.567 121.803 121.223 0.022 0.000 2.984 80 L HA 0.115 4.454 4.340 -0.001 0.000 0.246 80 L C 1.795 178.753 176.870 0.147 0.000 1.268 80 L CA 0.434 55.314 54.840 0.067 0.000 1.054 80 L CB -0.015 42.077 42.059 0.055 0.000 1.393 80 L HN 0.439 nan 8.230 nan 0.000 0.532 81 S N 0.157 115.948 115.700 0.152 0.000 2.399 81 S HA -0.187 4.282 4.470 -0.001 0.000 0.231 81 S C 2.119 176.732 174.600 0.022 0.000 1.022 81 S CA 0.977 59.262 58.200 0.141 0.000 0.983 81 S CB -0.057 63.206 63.200 0.104 0.000 0.803 81 S HN 0.458 nan 8.310 nan 0.000 0.480 82 A N 2.223 125.062 122.820 0.032 0.000 1.897 82 A HA 0.231 4.550 4.320 -0.001 0.000 0.215 82 A C 2.305 179.931 177.584 0.070 0.000 1.181 82 A CA 1.192 53.241 52.037 0.020 0.000 0.620 82 A CB -0.785 18.231 19.000 0.028 0.000 0.821 82 A HN 0.525 nan 8.150 nan 0.000 0.443 83 L N -0.586 120.712 121.223 0.124 0.000 2.141 83 L HA -0.128 4.211 4.340 -0.001 0.000 0.209 83 L C 2.809 179.856 176.870 0.295 0.000 1.094 83 L CA 1.414 56.399 54.840 0.242 0.000 0.763 83 L CB -0.547 41.623 42.059 0.184 0.000 0.908 83 L HN 0.482 nan 8.230 nan 0.000 0.437 84 S N -0.135 115.665 115.700 0.168 0.000 2.383 84 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 84 S C 1.574 176.265 174.600 0.153 0.000 1.026 84 S CA 1.432 59.722 58.200 0.150 0.000 0.981 84 S CB -0.156 63.097 63.200 0.088 0.000 0.818 84 S HN 0.389 nan 8.310 nan 0.000 0.472 85 D N 0.922 121.321 120.400 -0.003 0.000 2.144 85 D HA -0.037 4.603 4.640 -0.001 0.000 0.200 85 D C 1.804 178.121 176.300 0.027 0.000 0.978 85 D CA 0.681 54.581 54.000 -0.166 0.000 0.833 85 D CB -0.391 40.253 40.800 -0.259 0.000 0.961 85 D HN 0.355 nan 8.370 nan 0.000 0.470 86 L N 0.168 121.436 121.223 0.075 0.000 2.023 86 L HA -0.096 4.243 4.340 -0.001 0.000 0.205 86 L C 1.828 178.695 176.870 -0.004 0.000 1.073 86 L CA 1.973 56.825 54.840 0.019 0.000 0.745 86 L CB -0.714 41.327 42.059 -0.030 0.000 0.900 86 L HN 0.020 nan 8.230 nan 0.000 0.435 87 H N -0.901 118.236 119.070 0.111 0.000 2.436 87 H HA 0.218 4.773 4.556 -0.001 0.000 0.294 87 H C 1.982 177.368 175.328 0.096 0.000 1.048 87 H CA 1.193 57.317 56.048 0.126 0.000 1.353 87 H CB -0.245 29.668 29.762 0.252 0.000 1.414 87 H HN 0.472 nan 8.280 nan 0.000 0.536 88 A N 0.110 123.061 122.820 0.218 0.000 1.871 88 A HA -0.034 4.285 4.320 -0.001 0.000 0.211 88 A C 1.596 179.188 177.584 0.014 0.000 1.207 88 A CA 0.950 53.034 52.037 0.078 0.000 0.620 88 A CB -0.297 18.709 19.000 0.009 0.000 0.860 88 A HN 0.369 nan 8.150 nan 0.000 0.450 89 H N -0.460 118.605 119.070 -0.007 0.000 2.329 89 H HA 0.092 4.648 4.556 -0.002 0.000 0.306 89 H C 1.996 177.319 175.328 -0.008 0.000 1.062 89 H CA 1.693 57.731 56.048 -0.018 0.000 1.364 89 H CB -0.049 29.690 29.762 -0.037 0.000 1.409 89 H HN 0.464 nan 8.280 nan 0.000 0.519 90 K N 0.405 120.884 120.400 0.131 0.000 2.098 90 K HA 0.058 4.378 4.320 -0.001 0.000 0.203 90 K C 1.489 178.108 176.600 0.032 0.000 1.051 90 K CA 0.678 56.999 56.287 0.056 0.000 0.957 90 K CB 0.195 32.709 32.500 0.023 0.000 0.738 90 K HN 0.179 nan 8.250 nan 0.000 0.447 91 L N 0.134 121.371 121.223 0.024 0.000 2.463 91 L HA 0.213 4.552 4.340 -0.001 0.000 0.219 91 L C 0.175 177.102 176.870 0.095 0.000 1.088 91 L CA -0.118 54.738 54.840 0.027 0.000 0.849 91 L CB 0.128 42.151 42.059 -0.060 0.000 1.012 91 L HN 0.104 nan 8.230 nan 0.000 0.468 92 R N 0.608 121.160 120.500 0.086 0.000 3.158 92 R HA -0.144 4.195 4.340 -0.001 0.000 0.244 92 R C -0.504 175.888 176.300 0.153 0.000 0.900 92 R CA -0.156 55.999 56.100 0.092 0.000 0.618 92 R CB -1.867 28.472 30.300 0.065 0.000 1.061 92 R HN 0.039 nan 8.270 nan 0.000 0.471 93 V N 1.470 121.465 119.914 0.136 0.000 2.479 93 V HA -0.030 4.089 4.120 -0.001 0.000 0.281 93 V C 1.117 177.299 176.094 0.147 0.000 1.031 93 V CA -0.018 62.314 62.300 0.054 0.000 1.038 93 V CB 1.029 32.855 31.823 0.005 0.000 0.981 93 V HN 0.252 nan 8.190 nan 0.000 0.478 94 D N 7.172 127.691 120.400 0.199 0.000 2.458 94 D HA 0.057 4.696 4.640 -0.001 0.000 0.243 94 D C -1.480 174.919 176.300 0.164 0.000 1.146 94 D CA -1.483 52.616 54.000 0.165 0.000 0.877 94 D CB 1.878 42.791 40.800 0.187 0.000 1.176 94 D HN 0.236 nan 8.370 nan 0.000 0.461 95 P HA -0.189 nan 4.420 nan 0.000 0.217 95 P C 1.545 178.918 177.300 0.121 0.000 1.148 95 P CA 0.502 63.647 63.100 0.074 0.000 0.834 95 P CB 0.235 31.927 31.700 -0.014 0.000 0.783 96 V N -0.185 119.779 119.914 0.083 0.000 2.469 96 V HA -0.295 3.824 4.120 -0.001 0.000 0.251 96 V C 1.580 177.699 176.094 0.042 0.000 1.064 96 V CA 2.285 64.610 62.300 0.042 0.000 1.066 96 V CB -1.208 30.627 31.823 0.020 0.000 0.667 96 V HN 0.123 nan 8.190 nan 0.000 0.461 97 N N -0.542 118.210 118.700 0.087 0.000 2.309 97 N HA -0.088 4.651 4.740 -0.001 0.000 0.182 97 N C 1.510 177.003 175.510 -0.028 0.000 1.018 97 N CA 1.468 54.530 53.050 0.019 0.000 0.876 97 N CB -0.284 38.191 38.487 -0.021 0.000 0.972 97 N HN 0.526 nan 8.380 nan 0.000 0.434 98 F N 1.299 121.213 119.950 -0.061 0.000 2.325 98 F HA 0.032 4.558 4.527 -0.001 0.000 0.299 98 F C 1.951 177.722 175.800 -0.048 0.000 1.090 98 F CA 0.865 58.827 58.000 -0.063 0.000 1.392 98 F CB 0.013 38.960 39.000 -0.088 0.000 1.053 98 F HN -0.045 nan 8.300 nan 0.000 0.521 99 K N -0.016 120.450 120.400 0.110 0.000 2.155 99 K HA -0.048 4.271 4.320 -0.001 0.000 0.203 99 K C 1.973 178.578 176.600 0.010 0.000 1.052 99 K CA 0.919 57.232 56.287 0.042 0.000 0.948 99 K CB -0.219 32.277 32.500 -0.007 0.000 0.728 99 K HN 0.292 nan 8.250 nan 0.000 0.448 100 L N 0.493 121.676 121.223 -0.067 0.000 2.027 100 L HA -0.168 4.171 4.340 -0.001 0.000 0.206 100 L C 2.388 179.327 176.870 0.116 0.000 1.074 100 L CA 0.604 55.370 54.840 -0.123 0.000 0.745 100 L CB -0.432 41.459 42.059 -0.281 0.000 0.898 100 L HN 0.136 nan 8.230 nan 0.000 0.433 101 L N -0.544 120.701 121.223 0.038 0.000 2.056 101 L HA -0.120 4.219 4.340 -0.001 0.000 0.207 101 L C 2.614 179.520 176.870 0.059 0.000 1.078 101 L CA 1.622 56.473 54.840 0.018 0.000 0.749 101 L CB -0.521 41.476 42.059 -0.103 0.000 0.901 101 L HN 0.074 nan 8.230 nan 0.000 0.433 102 S N -1.044 114.700 115.700 0.073 0.000 2.365 102 S HA -0.317 4.152 4.470 -0.001 0.000 0.225 102 S C 1.990 176.691 174.600 0.169 0.000 1.039 102 S CA 1.669 59.932 58.200 0.106 0.000 1.033 102 S CB -0.686 62.576 63.200 0.104 0.000 0.887 102 S HN 0.755 nan 8.310 nan 0.000 0.447 103 H N 0.432 119.564 119.070 0.103 0.000 2.387 103 H HA -0.046 4.509 4.556 -0.002 0.000 0.299 103 H C 2.034 177.440 175.328 0.129 0.000 1.099 103 H CA 1.528 57.658 56.048 0.137 0.000 1.315 103 H CB -0.752 29.098 29.762 0.147 0.000 1.380 103 H HN 0.384 nan 8.280 nan 0.000 0.513 104 C N -0.231 119.082 119.300 0.021 0.000 2.448 104 C HA 0.049 4.508 4.460 -0.001 0.000 0.280 104 C C 2.884 177.836 174.990 -0.062 0.000 1.398 104 C CA 0.465 59.434 59.018 -0.081 0.000 1.774 104 C CB -1.039 26.713 27.740 0.020 0.000 1.888 104 C HN 0.536 nan 8.230 nan 0.000 0.519 105 L N 0.001 121.240 121.223 0.027 0.000 2.131 105 L HA -0.033 4.306 4.340 -0.001 0.000 0.206 105 L C 2.341 179.260 176.870 0.082 0.000 1.087 105 L CA 1.137 56.038 54.840 0.101 0.000 0.767 105 L CB -0.347 41.823 42.059 0.186 0.000 0.917 105 L HN 0.325 nan 8.230 nan 0.000 0.441 106 L N -1.237 120.027 121.223 0.067 0.000 2.362 106 L HA -0.146 4.193 4.340 -0.001 0.000 0.219 106 L C 2.187 178.886 176.870 -0.285 0.000 1.134 106 L CA 0.426 55.301 54.840 0.059 0.000 0.807 106 L CB -0.305 41.892 42.059 0.231 0.000 0.927 106 L HN 0.111 nan 8.230 nan 0.000 0.447 107 V N -1.142 118.596 119.914 -0.294 0.000 2.725 107 V HA -0.134 3.986 4.120 -0.001 0.000 0.247 107 V C 2.372 178.274 176.094 -0.321 0.000 1.058 107 V CA 1.695 63.773 62.300 -0.369 0.000 1.080 107 V CB 0.093 31.709 31.823 -0.345 0.000 0.713 107 V HN 0.406 nan 8.190 nan 0.000 0.465 108 T N 0.557 114.977 114.554 -0.223 0.000 2.951 108 T HA -0.007 4.342 4.350 -0.001 0.000 0.268 108 T C 1.828 176.357 174.700 -0.286 0.000 1.073 108 T CA 1.125 63.104 62.100 -0.202 0.000 1.134 108 T CB -0.090 68.701 68.868 -0.129 0.000 0.884 108 T HN 0.246 nan 8.240 nan 0.000 0.479 109 L N 0.578 121.658 121.223 -0.238 0.000 2.095 109 L HA 0.118 4.457 4.340 -0.001 0.000 0.204 109 L C 3.050 179.737 176.870 -0.304 0.000 1.080 109 L CA 1.035 55.772 54.840 -0.172 0.000 0.759 109 L CB -0.702 41.412 42.059 0.091 0.000 0.914 109 L HN 0.233 nan 8.230 nan 0.000 0.439 110 A N 0.003 122.397 122.820 -0.709 0.000 2.015 110 A HA -0.033 4.286 4.320 -0.001 0.000 0.219 110 A C 2.420 179.755 177.584 -0.415 0.000 1.163 110 A CA 1.529 53.047 52.037 -0.866 0.000 0.646 110 A CB -0.357 17.793 19.000 -1.417 0.000 0.806 110 A HN 0.400 nan 8.150 nan 0.000 0.448 111 A N -1.580 121.011 122.820 -0.382 0.000 1.878 111 A HA -0.018 4.301 4.320 -0.001 0.000 0.213 111 A C 2.087 179.458 177.584 -0.354 0.000 1.192 111 A CA 1.171 52.999 52.037 -0.348 0.000 0.619 111 A CB -0.678 18.086 19.000 -0.394 0.000 0.837 111 A HN 0.579 nan 8.150 nan 0.000 0.446 112 H N -0.836 118.049 119.070 -0.308 0.000 2.403 112 H HA 0.178 4.733 4.556 -0.002 0.000 0.298 112 H C -0.008 175.258 175.328 -0.102 0.000 1.059 112 H CA 1.079 56.970 56.048 -0.263 0.000 1.363 112 H CB 0.144 29.540 29.762 -0.611 0.000 1.410 112 H HN 0.304 nan 8.280 nan 0.000 0.528 113 L N 1.164 122.401 121.223 0.024 0.000 2.732 113 L HA 0.238 4.577 4.340 -0.001 0.000 0.246 113 L C -1.922 174.993 176.870 0.076 0.000 1.407 113 L CA -1.326 53.561 54.840 0.078 0.000 0.861 113 L CB 1.777 43.913 42.059 0.129 0.000 1.161 113 L HN -0.112 nan 8.230 nan 0.000 0.510 114 P HA -0.221 nan 4.420 nan 0.000 0.216 114 P C 1.548 178.913 177.300 0.107 0.000 1.150 114 P CA 1.385 64.521 63.100 0.061 0.000 0.843 114 P CB 0.372 32.082 31.700 0.017 0.000 0.787 115 A N -0.695 122.175 122.820 0.084 0.000 2.167 115 A HA -0.107 4.212 4.320 -0.001 0.000 0.214 115 A C 1.955 179.594 177.584 0.090 0.000 1.151 115 A CA 1.130 53.213 52.037 0.077 0.000 0.735 115 A CB -0.552 18.482 19.000 0.056 0.000 0.802 115 A HN 0.076 nan 8.150 nan 0.000 0.467 116 E N -1.283 118.991 120.200 0.123 0.000 2.251 116 E HA 0.055 4.404 4.350 -0.001 0.000 0.194 116 E C 0.260 176.957 176.600 0.162 0.000 0.964 116 E CA 0.082 56.559 56.400 0.129 0.000 0.868 116 E CB -0.302 29.484 29.700 0.143 0.000 0.828 116 E HN 0.550 nan 8.360 nan 0.000 0.481 117 F N 3.939 123.912 119.950 0.038 0.000 2.706 117 F HA -0.034 4.493 4.527 -0.001 0.000 0.315 117 F C 0.716 176.548 175.800 0.054 0.000 1.286 117 F CA -0.059 57.959 58.000 0.031 0.000 1.424 117 F CB -0.916 38.069 39.000 -0.025 0.000 1.262 117 F HN -0.210 nan 8.300 nan 0.000 0.547 118 T N -1.232 113.307 114.554 -0.025 0.000 2.734 118 T HA 0.049 4.398 4.350 -0.001 0.000 0.314 118 T C -1.395 173.234 174.700 -0.118 0.000 1.057 118 T CA -1.194 60.888 62.100 -0.031 0.000 1.047 118 T CB 0.707 69.569 68.868 -0.010 0.000 0.991 118 T HN 0.025 nan 8.240 nan 0.000 0.540 119 P HA 0.024 nan 4.420 nan 0.000 0.217 119 P C 1.634 178.885 177.300 -0.082 0.000 1.150 119 P CA 1.350 64.418 63.100 -0.052 0.000 0.832 119 P CB -0.295 31.395 31.700 -0.016 0.000 0.787 120 A N -0.759 122.025 122.820 -0.060 0.000 1.969 120 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 120 A C 2.225 179.778 177.584 -0.052 0.000 1.169 120 A CA 1.487 53.494 52.037 -0.050 0.000 0.635 120 A CB -1.532 17.450 19.000 -0.030 0.000 0.810 120 A HN 0.040 nan 8.150 nan 0.000 0.445 121 V N -0.745 119.128 119.914 -0.069 0.000 2.591 121 V HA -0.206 3.913 4.120 -0.001 0.000 0.249 121 V C 2.292 178.339 176.094 -0.078 0.000 1.053 121 V CA 1.901 64.169 62.300 -0.053 0.000 1.068 121 V CB -1.000 30.804 31.823 -0.031 0.000 0.689 121 V HN 0.851 nan 8.190 nan 0.000 0.462 122 H N 0.651 119.475 119.070 -0.411 0.000 2.293 122 H HA -0.149 4.406 4.556 -0.001 0.000 0.300 122 H C 2.249 177.476 175.328 -0.168 0.000 1.082 122 H CA 1.427 57.133 56.048 -0.569 0.000 1.308 122 H CB 0.128 29.376 29.762 -0.857 0.000 1.375 122 H HN 0.402 nan 8.280 nan 0.000 0.495 123 A N -0.148 122.620 122.820 -0.088 0.000 2.015 123 A HA -0.106 4.213 4.320 -0.001 0.000 0.219 123 A C 2.462 180.044 177.584 -0.002 0.000 1.163 123 A CA 1.583 53.559 52.037 -0.102 0.000 0.646 123 A CB -0.388 18.539 19.000 -0.121 0.000 0.806 123 A HN 0.464 nan 8.150 nan 0.000 0.448 124 S N -0.621 115.091 115.700 0.020 0.000 2.425 124 S HA 0.115 4.584 4.470 -0.001 0.000 0.225 124 S C 1.693 176.369 174.600 0.127 0.000 1.024 124 S CA 0.629 58.860 58.200 0.051 0.000 0.951 124 S CB -0.229 62.983 63.200 0.021 0.000 0.796 124 S HN 0.511 nan 8.310 nan 0.000 0.498 125 L N 1.088 122.406 121.223 0.158 0.000 2.156 125 L HA -0.074 4.266 4.340 -0.001 0.000 0.208 125 L C 2.196 179.229 176.870 0.270 0.000 1.095 125 L CA 1.106 56.105 54.840 0.267 0.000 0.770 125 L CB -0.371 41.868 42.059 0.300 0.000 0.914 125 L HN 0.257 nan 8.230 nan 0.000 0.439 126 D N 0.138 120.666 120.400 0.213 0.000 2.097 126 D HA -0.186 4.453 4.640 -0.001 0.000 0.197 126 D C 2.173 178.532 176.300 0.097 0.000 0.984 126 D CA 1.317 55.417 54.000 0.165 0.000 0.826 126 D CB 0.236 41.115 40.800 0.132 0.000 0.973 126 D HN 0.082 nan 8.370 nan 0.000 0.460 127 K N -0.600 119.853 120.400 0.089 0.000 2.002 127 K HA -0.137 4.182 4.320 -0.001 0.000 0.209 127 K C 2.108 178.751 176.600 0.072 0.000 1.048 127 K CA 1.080 57.402 56.287 0.060 0.000 0.930 127 K CB -0.442 32.092 32.500 0.057 0.000 0.714 127 K HN 0.196 nan 8.250 nan 0.000 0.438 128 F N 2.057 121.998 119.950 -0.015 0.000 2.120 128 F HA -0.185 4.341 4.527 -0.002 0.000 0.300 128 F C 1.671 177.445 175.800 -0.045 0.000 1.095 128 F CA 1.419 59.396 58.000 -0.037 0.000 1.249 128 F CB -0.281 38.690 39.000 -0.049 0.000 0.995 128 F HN -0.086 nan 8.300 nan 0.000 0.480 129 L N -0.333 120.710 121.223 -0.300 0.000 2.291 129 L HA -0.045 4.294 4.340 -0.001 0.000 0.214 129 L C 2.640 179.374 176.870 -0.227 0.000 1.120 129 L CA 0.777 55.387 54.840 -0.384 0.000 0.799 129 L CB -0.922 41.071 42.059 -0.110 0.000 0.925 129 L HN 0.282 nan 8.230 nan 0.000 0.446 130 A N -0.891 121.848 122.820 -0.134 0.000 1.970 130 A HA -0.099 4.220 4.320 -0.001 0.000 0.216 130 A C 2.471 179.969 177.584 -0.143 0.000 1.170 130 A CA 1.441 53.421 52.037 -0.096 0.000 0.645 130 A CB -0.283 18.688 19.000 -0.048 0.000 0.816 130 A HN 0.304 nan 8.150 nan 0.000 0.447 131 S N -0.326 115.274 115.700 -0.168 0.000 2.383 131 S HA -0.097 4.372 4.470 -0.001 0.000 0.227 131 S C 1.801 176.271 174.600 -0.216 0.000 1.026 131 S CA 1.371 59.475 58.200 -0.160 0.000 0.981 131 S CB -0.249 62.889 63.200 -0.103 0.000 0.818 131 S HN 0.327 nan 8.310 nan 0.000 0.472 132 V N 1.384 121.104 119.914 -0.324 0.000 2.548 132 V HA -0.075 4.044 4.120 -0.001 0.000 0.249 132 V C 2.291 178.241 176.094 -0.239 0.000 1.055 132 V CA 1.475 63.593 62.300 -0.303 0.000 1.065 132 V CB -0.633 30.919 31.823 -0.451 0.000 0.681 132 V HN 0.403 nan 8.190 nan 0.000 0.462 133 S N -0.434 115.126 115.700 -0.233 0.000 2.387 133 S HA -0.164 4.305 4.470 -0.001 0.000 0.226 133 S C 2.114 176.414 174.600 -0.500 0.000 1.026 133 S CA 1.790 59.766 58.200 -0.375 0.000 0.972 133 S CB -0.256 62.853 63.200 -0.152 0.000 0.814 133 S HN 0.649 nan 8.310 nan 0.000 0.477 134 T N 2.227 116.607 114.554 -0.290 0.000 2.701 134 T HA -0.059 4.290 4.350 -0.001 0.000 0.263 134 T C 1.976 176.561 174.700 -0.192 0.000 1.040 134 T CA 1.317 63.282 62.100 -0.226 0.000 1.147 134 T CB -0.451 68.326 68.868 -0.152 0.000 0.865 134 T HN 0.183 nan 8.240 nan 0.000 0.426 135 V N 1.381 121.194 119.914 -0.168 0.000 2.380 135 V HA -0.129 3.990 4.120 -0.001 0.000 0.251 135 V C 2.246 178.350 176.094 0.018 0.000 1.063 135 V CA 1.403 63.655 62.300 -0.080 0.000 1.055 135 V CB -0.601 31.157 31.823 -0.110 0.000 0.657 135 V HN 0.334 nan 8.190 nan 0.000 0.455 136 L N 0.470 121.594 121.223 -0.166 0.000 2.492 136 L HA 0.024 4.364 4.340 -0.001 0.000 0.223 136 L C 2.121 178.846 176.870 -0.241 0.000 1.132 136 L CA 1.873 56.607 54.840 -0.177 0.000 0.850 136 L CB -0.773 41.123 42.059 -0.272 0.000 0.966 136 L HN 0.615 nan 8.230 nan 0.000 0.454 137 T N -6.104 108.243 114.554 -0.344 0.000 3.085 137 T HA 0.255 4.604 4.350 -0.001 0.000 0.264 137 T C 0.686 175.313 174.700 -0.122 0.000 1.019 137 T CA -0.214 61.724 62.100 -0.271 0.000 0.910 137 T CB 0.097 68.720 68.868 -0.408 0.000 1.059 137 T HN -0.004 nan 8.240 nan 0.000 0.542 138 S N 1.416 117.096 115.700 -0.034 0.000 2.472 138 S HA 0.489 4.958 4.470 -0.001 0.000 0.303 138 S C -0.481 174.164 174.600 0.076 0.000 1.099 138 S CA -0.865 57.362 58.200 0.046 0.000 1.077 138 S CB 1.541 64.814 63.200 0.121 0.000 1.031 138 S HN 0.298 nan 8.310 nan 0.000 0.487 139 K N 2.727 123.098 120.400 -0.048 0.000 2.263 139 K HA 0.230 4.549 4.320 -0.001 0.000 0.282 139 K C -0.658 175.938 176.600 -0.007 0.000 1.089 139 K CA -0.232 55.956 56.287 -0.165 0.000 0.907 139 K CB 0.345 32.631 32.500 -0.357 0.000 1.148 139 K HN 0.788 nan 8.250 nan 0.000 0.470 140 Y N 0.462 120.804 120.300 0.071 0.000 2.719 140 Y HA 0.350 4.900 4.550 -0.001 0.000 0.251 140 Y C 0.207 176.138 175.900 0.052 0.000 1.159 140 Y CA -1.067 57.056 58.100 0.038 0.000 1.166 140 Y CB -0.006 38.462 38.460 0.014 0.000 1.219 140 Y HN 0.191 nan 8.280 nan 0.000 0.551 141 R N 0.000 120.457 120.500 -0.071 0.000 2.786 141 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 141 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 141 R CB 0.000 30.276 30.300 -0.040 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535