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 3lbb_1_B DATA FIRST_RESID 4 DATA SEQUENCE NHLHEIRVFE NFDMVSFEKG HVIVTTEVVD KSLNYYGFAH GGYIFTLCDQ DATA SEQUENCE ISGLVSISTG FDAVTLQSSI NYLKSGKLGD TLLIDGRCVH DGRTTKVVDV DATA SEQUENCE TVTNQLKQEV AKATFTMFVT GKRK 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.576 175.510 0.109 0.000 1.280 4 N CA 0.000 53.023 53.050 -0.045 0.000 0.885 4 N CB 0.000 38.374 38.487 -0.189 0.000 1.341 5 H N -0.178 118.962 119.070 0.117 0.000 2.353 5 H HA 0.290 4.846 4.556 0.001 0.000 0.300 5 H C 0.105 175.596 175.328 0.271 0.000 1.090 5 H CA 0.742 56.885 56.048 0.158 0.000 1.327 5 H CB -0.086 29.701 29.762 0.041 0.000 1.383 5 H HN 0.160 nan 8.280 nan 0.000 0.508 6 L N 1.808 123.096 121.223 0.107 0.000 2.341 6 L HA 0.443 4.784 4.340 0.001 0.000 0.278 6 L C -0.866 176.031 176.870 0.045 0.000 1.005 6 L CA -0.921 53.953 54.840 0.057 0.000 0.818 6 L CB 1.587 43.671 42.059 0.041 0.000 1.259 6 L HN 0.559 nan 8.230 nan 0.000 0.418 7 H N -0.581 118.480 119.070 -0.014 0.000 3.037 7 H HA 0.411 4.968 4.556 0.001 0.000 0.355 7 H C -1.191 174.108 175.328 -0.049 0.000 1.263 7 H CA -1.071 54.956 56.048 -0.035 0.000 1.129 7 H CB 1.089 30.834 29.762 -0.028 0.000 1.861 7 H HN 0.487 nan 8.280 nan 0.000 0.546 8 E N 1.196 121.420 120.200 0.040 0.000 2.398 8 E HA 0.325 4.676 4.350 0.001 0.000 0.263 8 E C -0.840 175.760 176.600 -0.000 0.000 1.046 8 E CA -0.292 56.100 56.400 -0.014 0.000 0.908 8 E CB 0.653 30.362 29.700 0.016 0.000 0.963 8 E HN 0.498 nan 8.360 nan 0.000 0.431 9 I N 3.489 124.014 120.570 -0.074 0.000 2.647 9 I HA 0.435 4.605 4.170 0.001 0.000 0.295 9 I C -0.216 175.898 176.117 -0.005 0.000 1.078 9 I CA -0.758 60.499 61.300 -0.072 0.000 1.048 9 I CB 1.997 39.844 38.000 -0.256 0.000 1.239 9 I HN 0.474 nan 8.210 nan 0.000 0.421 10 R N 4.044 124.570 120.500 0.043 0.000 2.807 10 R HA 0.875 5.216 4.340 0.001 0.000 0.276 10 R C -1.609 174.801 176.300 0.182 0.000 0.979 10 R CA -0.986 55.171 56.100 0.095 0.000 0.928 10 R CB 2.816 33.167 30.300 0.086 0.000 1.191 10 R HN 0.288 nan 8.270 nan 0.000 0.471 11 V N 2.136 122.160 119.914 0.183 0.000 2.760 11 V HA 0.417 4.538 4.120 0.001 0.000 0.309 11 V C -0.663 175.559 176.094 0.213 0.000 1.077 11 V CA -0.799 61.590 62.300 0.148 0.000 0.910 11 V CB 1.443 33.270 31.823 0.007 0.000 1.008 11 V HN 0.833 nan 8.190 nan 0.000 0.424 12 F N 1.074 121.143 119.950 0.199 0.000 3.056 12 F HA -0.180 4.347 4.527 0.001 0.000 0.301 12 F C 1.384 177.361 175.800 0.296 0.000 0.907 12 F CA 0.882 59.041 58.000 0.264 0.000 1.113 12 F CB -1.582 37.512 39.000 0.158 0.000 1.123 12 F HN 0.743 nan 8.300 nan 0.000 0.661 13 E N -0.006 120.386 120.200 0.319 0.000 2.347 13 E HA -0.098 4.252 4.350 0.001 0.000 0.196 13 E C 0.752 177.444 176.600 0.155 0.000 1.008 13 E CA 1.136 57.661 56.400 0.209 0.000 0.852 13 E CB -0.029 29.750 29.700 0.132 0.000 0.783 13 E HN 0.763 nan 8.360 nan 0.000 0.505 14 N N -0.420 118.404 118.700 0.207 0.000 2.484 14 N HA 0.450 5.190 4.740 0.001 0.000 0.269 14 N C -1.082 174.561 175.510 0.222 0.000 1.237 14 N CA -0.937 52.129 53.050 0.027 0.000 0.838 14 N CB 1.043 39.532 38.487 0.004 0.000 1.593 14 N HN -0.050 nan 8.380 nan 0.000 0.485 15 F N -2.676 117.368 119.950 0.155 0.000 2.769 15 F HA 0.583 5.111 4.527 0.001 0.000 0.313 15 F C -2.215 173.640 175.800 0.093 0.000 1.146 15 F CA -0.965 57.140 58.000 0.175 0.000 0.934 15 F CB 1.297 40.457 39.000 0.267 0.000 1.283 15 F HN 0.485 nan 8.300 nan 0.000 0.443 16 D N 2.537 123.123 120.400 0.310 0.000 2.696 16 D HA 0.410 5.050 4.640 0.001 0.000 0.251 16 D C -1.189 175.246 176.300 0.226 0.000 1.188 16 D CA -0.403 53.721 54.000 0.208 0.000 0.876 16 D CB 1.922 42.783 40.800 0.100 0.000 1.334 16 D HN 0.824 nan 8.370 nan 0.000 0.540 17 M N 5.102 124.828 119.600 0.210 0.000 2.220 17 M HA 0.218 4.698 4.480 0.001 0.000 0.343 17 M C -0.731 175.619 176.300 0.082 0.000 1.470 17 M CA 0.078 55.451 55.300 0.122 0.000 1.161 17 M CB 0.919 33.570 32.600 0.085 0.000 1.737 17 M HN 0.240 nan 8.290 nan 0.000 0.464 18 V N 3.014 122.966 119.914 0.063 0.000 2.500 18 V HA 0.182 4.302 4.120 0.001 0.000 0.243 18 V C 0.541 176.649 176.094 0.023 0.000 1.039 18 V CA 1.377 63.702 62.300 0.041 0.000 1.053 18 V CB -0.062 31.780 31.823 0.032 0.000 0.695 18 V HN 0.986 nan 8.190 nan 0.000 0.463 19 S N -0.840 114.866 115.700 0.009 0.000 2.548 19 S HA 0.542 5.013 4.470 0.001 0.000 0.278 19 S C -1.310 173.298 174.600 0.014 0.000 1.150 19 S CA -0.517 57.682 58.200 -0.003 0.000 0.907 19 S CB 1.621 64.781 63.200 -0.067 0.000 1.108 19 S HN 0.144 nan 8.310 nan 0.000 0.459 20 F N 2.026 121.919 119.950 -0.095 0.000 2.434 20 F HA 0.672 5.199 4.527 0.001 0.000 0.355 20 F C -0.329 175.428 175.800 -0.072 0.000 1.115 20 F CA -0.114 57.831 58.000 -0.091 0.000 1.010 20 F CB 0.838 39.795 39.000 -0.071 0.000 1.234 20 F HN 0.826 nan 8.300 nan 0.000 0.439 21 E N 3.269 123.148 120.200 -0.534 0.000 2.423 21 E HA 0.255 4.606 4.350 0.001 0.000 0.269 21 E C -1.341 175.024 176.600 -0.392 0.000 0.948 21 E CA -1.497 54.697 56.400 -0.344 0.000 0.802 21 E CB 1.931 31.549 29.700 -0.136 0.000 1.339 21 E HN 0.380 nan 8.360 nan 0.000 0.445 22 K N 0.641 120.917 120.400 -0.208 0.000 2.402 22 K HA 0.088 4.408 4.320 0.001 0.000 0.285 22 K C 0.515 177.051 176.600 -0.108 0.000 1.054 22 K CA 1.033 57.219 56.287 -0.169 0.000 1.001 22 K CB -0.174 32.273 32.500 -0.087 0.000 0.946 22 K HN 0.771 nan 8.250 nan 0.000 0.473 23 G N 3.309 112.035 108.800 -0.123 0.000 2.168 23 G HA2 -0.285 3.676 3.960 0.001 0.000 0.257 23 G HA3 -0.285 3.676 3.960 0.001 0.000 0.257 23 G C -0.410 174.498 174.900 0.014 0.000 0.997 23 G CA 0.939 46.008 45.100 -0.052 0.000 0.708 23 G HN 0.876 nan 8.290 nan 0.000 0.520 24 H N -1.497 117.468 119.070 -0.175 0.000 3.149 24 H HA 0.577 5.134 4.556 0.001 0.000 0.334 24 H C -1.311 173.922 175.328 -0.157 0.000 1.000 24 H CA -0.311 55.659 56.048 -0.130 0.000 1.415 24 H CB 1.567 31.274 29.762 -0.093 0.000 1.819 24 H HN 0.399 nan 8.280 nan 0.000 0.486 25 V N 7.198 126.980 119.914 -0.220 0.000 2.623 25 V HA 0.427 4.547 4.120 0.001 0.000 0.304 25 V C -0.224 175.772 176.094 -0.163 0.000 1.054 25 V CA -0.587 61.591 62.300 -0.204 0.000 0.882 25 V CB 1.825 33.606 31.823 -0.069 0.000 1.002 25 V HN 0.679 nan 8.190 nan 0.000 0.424 26 I N 4.737 125.211 120.570 -0.161 0.000 2.433 26 I HA 0.720 4.890 4.170 0.001 0.000 0.292 26 I C -0.912 175.210 176.117 0.009 0.000 1.001 26 I CA -0.867 60.392 61.300 -0.068 0.000 1.119 26 I CB 2.139 40.083 38.000 -0.093 0.000 1.289 26 I HN 0.283 nan 8.210 nan 0.000 0.438 27 V N 3.825 123.771 119.914 0.053 0.000 2.808 27 V HA 0.518 4.639 4.120 0.001 0.000 0.308 27 V C -0.032 176.143 176.094 0.134 0.000 1.099 27 V CA -0.565 61.800 62.300 0.108 0.000 0.920 27 V CB 2.401 34.300 31.823 0.126 0.000 1.014 27 V HN 0.875 nan 8.190 nan 0.000 0.425 28 T N -0.117 114.530 114.554 0.155 0.000 2.949 28 T HA 0.866 5.216 4.350 0.001 0.000 0.287 28 T C -0.367 174.456 174.700 0.206 0.000 1.034 28 T CA -0.692 61.497 62.100 0.149 0.000 1.018 28 T CB 2.136 71.069 68.868 0.109 0.000 1.135 28 T HN 0.860 nan 8.240 nan 0.000 0.532 29 T N -0.422 114.234 114.554 0.170 0.000 2.830 29 T HA 0.413 4.764 4.350 0.001 0.000 0.322 29 T C -2.077 172.709 174.700 0.144 0.000 1.501 29 T CA -0.675 61.538 62.100 0.188 0.000 1.036 29 T CB 2.021 71.005 68.868 0.194 0.000 1.379 29 T HN 0.910 nan 8.240 nan 0.000 0.493 30 E N 2.221 122.501 120.200 0.134 0.000 2.171 30 E HA 0.600 4.951 4.350 0.001 0.000 0.271 30 E C -0.706 175.960 176.600 0.110 0.000 0.916 30 E CA -0.762 55.702 56.400 0.105 0.000 0.774 30 E CB 1.425 31.165 29.700 0.067 0.000 1.128 30 E HN 0.486 nan 8.360 nan 0.000 0.403 31 V N 5.182 125.151 119.914 0.092 0.000 2.529 31 V HA 0.126 4.246 4.120 0.001 0.000 0.292 31 V C 0.436 176.510 176.094 -0.034 0.000 1.028 31 V CA 0.002 62.308 62.300 0.010 0.000 1.074 31 V CB 0.354 32.176 31.823 -0.000 0.000 0.958 31 V HN 0.509 nan 8.190 nan 0.000 0.481 32 V N 1.410 121.274 119.914 -0.084 0.000 3.155 32 V HA 0.557 4.677 4.120 0.001 0.000 0.313 32 V C 0.915 176.955 176.094 -0.090 0.000 1.162 32 V CA -0.491 61.776 62.300 -0.055 0.000 1.048 32 V CB 1.713 33.529 31.823 -0.013 0.000 1.092 32 V HN 0.602 nan 8.190 nan 0.000 0.447 33 D N 0.538 120.900 120.400 -0.063 0.000 2.149 33 D HA -0.192 4.449 4.640 0.001 0.000 0.194 33 D C 1.532 177.787 176.300 -0.074 0.000 1.001 33 D CA 1.877 55.835 54.000 -0.069 0.000 0.849 33 D CB 0.193 40.964 40.800 -0.048 0.000 0.939 33 D HN 0.542 nan 8.370 nan 0.000 0.449 34 K N -0.070 120.297 120.400 -0.055 0.000 2.458 34 K HA 0.199 4.520 4.320 0.001 0.000 0.194 34 K C 1.553 178.112 176.600 -0.068 0.000 1.024 34 K CA 0.071 56.339 56.287 -0.031 0.000 1.108 34 K CB 0.448 32.951 32.500 0.005 0.000 0.846 34 K HN 0.078 nan 8.250 nan 0.000 0.518 35 S N 0.415 116.000 115.700 -0.191 0.000 2.470 35 S HA 0.132 4.603 4.470 0.001 0.000 0.225 35 S C 0.923 175.303 174.600 -0.367 0.000 1.006 35 S CA 0.130 58.014 58.200 -0.526 0.000 0.934 35 S CB 0.112 62.796 63.200 -0.860 0.000 0.778 35 S HN 0.182 nan 8.310 nan 0.000 0.517 36 L N 2.796 123.923 121.223 -0.161 0.000 2.399 36 L HA 0.351 4.692 4.340 0.001 0.000 0.266 36 L C 0.466 177.391 176.870 0.092 0.000 1.114 36 L CA -0.905 53.901 54.840 -0.056 0.000 0.804 36 L CB 0.377 42.380 42.059 -0.093 0.000 1.146 36 L HN 0.220 nan 8.230 nan 0.000 0.451 37 N N 0.054 118.824 118.700 0.117 0.000 2.476 37 N HA 0.059 4.799 4.740 0.001 0.000 0.287 37 N C 0.449 175.912 175.510 -0.077 0.000 1.262 37 N CA -0.371 52.746 53.050 0.112 0.000 0.980 37 N CB -0.018 38.394 38.487 -0.124 0.000 1.163 37 N HN 0.616 nan 8.380 nan 0.000 0.592 38 Y N -3.368 116.878 120.300 -0.089 0.000 2.571 38 Y HA 0.102 4.653 4.550 0.001 0.000 0.294 38 Y C 0.406 176.172 175.900 -0.225 0.000 1.141 38 Y CA 0.067 58.012 58.100 -0.257 0.000 1.308 38 Y CB -0.437 37.881 38.460 -0.236 0.000 1.002 38 Y HN 0.327 nan 8.280 nan 0.000 0.551 39 Y N 1.169 121.664 120.300 0.324 0.000 2.461 39 Y HA 0.404 4.954 4.550 0.001 0.000 0.277 39 Y C 1.817 177.687 175.900 -0.049 0.000 1.182 39 Y CA -0.519 57.704 58.100 0.205 0.000 1.276 39 Y CB 0.157 38.829 38.460 0.354 0.000 1.087 39 Y HN 0.343 nan 8.280 nan 0.000 0.519 40 G N -0.923 107.863 108.800 -0.023 0.000 2.157 40 G HA2 -0.281 3.679 3.960 0.001 0.000 0.248 40 G HA3 -0.281 3.679 3.960 0.001 0.000 0.248 40 G C -0.138 174.495 174.900 -0.445 0.000 0.979 40 G CA -0.217 44.721 45.100 -0.270 0.000 0.650 40 G HN 0.208 nan 8.290 nan 0.000 0.529 41 F N 0.736 120.721 119.950 0.058 0.000 2.509 41 F HA 0.802 5.329 4.527 0.001 0.000 0.334 41 F C 0.897 176.701 175.800 0.007 0.000 1.060 41 F CA -0.645 57.377 58.000 0.037 0.000 0.997 41 F CB 1.251 40.288 39.000 0.061 0.000 1.271 41 F HN 0.270 nan 8.300 nan 0.000 0.488 42 A N 0.809 123.761 122.820 0.221 0.000 2.520 42 A HA 0.066 4.386 4.320 0.001 0.000 0.245 42 A C -0.049 177.644 177.584 0.183 0.000 1.072 42 A CA -0.096 52.000 52.037 0.099 0.000 0.761 42 A CB -0.510 18.578 19.000 0.146 0.000 1.004 42 A HN 0.750 nan 8.150 nan 0.000 0.499 43 H N 2.152 121.259 119.070 0.063 0.000 2.764 43 H HA 0.126 4.682 4.556 0.001 0.000 0.341 43 H C 1.641 177.063 175.328 0.157 0.000 1.072 43 H CA 1.098 57.193 56.048 0.079 0.000 1.444 43 H CB 1.177 30.971 29.762 0.054 0.000 1.458 43 H HN 0.734 nan 8.280 nan 0.000 0.572 44 G N 3.443 112.184 108.800 -0.099 0.000 2.469 44 G HA2 -0.313 3.648 3.960 0.001 0.000 0.219 44 G HA3 -0.313 3.648 3.960 0.001 0.000 0.219 44 G C 1.664 176.792 174.900 0.380 0.000 1.150 44 G CA 0.707 45.790 45.100 -0.027 0.000 0.763 44 G HN 0.720 nan 8.290 nan 0.000 0.561 45 G N -0.131 108.972 108.800 0.505 0.000 2.418 45 G HA2 -0.256 3.704 3.960 0.001 0.000 0.217 45 G HA3 -0.256 3.704 3.960 0.001 0.000 0.217 45 G C 1.592 176.719 174.900 0.378 0.000 1.158 45 G CA 1.183 46.531 45.100 0.414 0.000 0.771 45 G HN 0.502 nan 8.290 nan 0.000 0.545 46 Y N 1.314 121.754 120.300 0.233 0.000 2.081 46 Y HA -0.215 4.335 4.550 0.001 0.000 0.280 46 Y C 2.599 178.581 175.900 0.137 0.000 1.163 46 Y CA 1.644 59.819 58.100 0.124 0.000 1.135 46 Y CB -0.169 38.347 38.460 0.092 0.000 0.970 46 Y HN 0.106 nan 8.280 nan 0.000 0.498 47 I N 0.141 120.855 120.570 0.241 0.000 2.163 47 I HA -0.324 3.846 4.170 0.001 0.000 0.243 47 I C 2.468 178.667 176.117 0.136 0.000 1.085 47 I CA 1.758 63.148 61.300 0.150 0.000 1.347 47 I CB -1.829 36.416 38.000 0.407 0.000 1.044 47 I HN 0.394 nan 8.210 nan 0.000 0.408 48 F N 1.996 122.046 119.950 0.166 0.000 2.126 48 F HA -0.276 4.252 4.527 0.001 0.000 0.299 48 F C 2.603 178.477 175.800 0.124 0.000 1.096 48 F CA 2.210 60.304 58.000 0.157 0.000 1.255 48 F CB -0.400 38.723 39.000 0.206 0.000 0.997 48 F HN -0.001 nan 8.300 nan 0.000 0.479 49 T N 1.748 116.430 114.554 0.214 0.000 2.867 49 T HA -0.128 4.223 4.350 0.001 0.000 0.268 49 T C 2.107 176.769 174.700 -0.063 0.000 1.057 49 T CA 1.423 63.575 62.100 0.087 0.000 1.136 49 T CB -0.424 68.511 68.868 0.111 0.000 0.874 49 T HN 0.238 nan 8.240 nan 0.000 0.466 50 L N 0.537 121.595 121.223 -0.274 0.000 1.990 50 L HA -0.190 4.150 4.340 0.001 0.000 0.213 50 L C 2.916 179.753 176.870 -0.055 0.000 1.072 50 L CA 1.314 55.978 54.840 -0.294 0.000 0.755 50 L CB -1.000 40.797 42.059 -0.437 0.000 0.889 50 L HN 0.384 nan 8.230 nan 0.000 0.432 51 C N -0.195 119.041 119.300 -0.107 0.000 2.432 51 C HA -0.207 4.254 4.460 0.001 0.000 0.277 51 C C 2.565 177.357 174.990 -0.330 0.000 1.249 51 C CA 1.059 60.030 59.018 -0.078 0.000 1.725 51 C CB -0.883 26.912 27.740 0.092 0.000 2.028 51 C HN 0.623 nan 8.230 nan 0.000 0.477 52 D N -0.388 119.746 120.400 -0.444 0.000 2.097 52 D HA -0.162 4.478 4.640 0.001 0.000 0.195 52 D C 2.329 178.357 176.300 -0.454 0.000 0.989 52 D CA 1.280 54.850 54.000 -0.717 0.000 0.827 52 D CB -0.136 40.431 40.800 -0.389 0.000 0.966 52 D HN 0.322 nan 8.370 nan 0.000 0.456 53 Q N -0.206 119.488 119.800 -0.176 0.000 2.050 53 Q HA -0.117 4.224 4.340 0.001 0.000 0.202 53 Q C 2.372 178.254 176.000 -0.195 0.000 0.980 53 Q CA 0.808 56.523 55.803 -0.147 0.000 0.840 53 Q CB -0.390 28.284 28.738 -0.106 0.000 0.898 53 Q HN 0.405 nan 8.270 nan 0.000 0.424 54 I N 0.885 121.373 120.570 -0.137 0.000 2.264 54 I HA -0.273 3.897 4.170 0.001 0.000 0.248 54 I C 2.431 178.435 176.117 -0.189 0.000 1.111 54 I CA 1.686 62.911 61.300 -0.124 0.000 1.382 54 I CB -0.833 37.141 38.000 -0.043 0.000 1.060 54 I HN 0.178 nan 8.210 nan 0.000 0.418 55 S N -0.127 115.354 115.700 -0.365 0.000 2.383 55 S HA -0.057 4.413 4.470 0.001 0.000 0.227 55 S C 2.284 176.737 174.600 -0.244 0.000 1.026 55 S CA 0.837 58.803 58.200 -0.390 0.000 0.981 55 S CB -1.331 61.344 63.200 -0.875 0.000 0.818 55 S HN 0.420 nan 8.310 nan 0.000 0.472 56 G N 1.764 110.420 108.800 -0.240 0.000 2.432 56 G HA2 0.008 3.968 3.960 0.001 0.000 0.219 56 G HA3 0.008 3.968 3.960 0.001 0.000 0.219 56 G C 1.439 176.300 174.900 -0.064 0.000 1.135 56 G CA 0.813 45.836 45.100 -0.128 0.000 0.767 56 G HN 0.519 nan 8.290 nan 0.000 0.550 57 L N 0.151 121.336 121.223 -0.063 0.000 2.131 57 L HA -0.009 4.331 4.340 0.001 0.000 0.206 57 L C 2.923 179.839 176.870 0.077 0.000 1.087 57 L CA 0.138 55.008 54.840 0.050 0.000 0.767 57 L CB -0.418 41.675 42.059 0.056 0.000 0.917 57 L HN 0.061 nan 8.230 nan 0.000 0.441 58 V N -0.716 119.186 119.914 -0.021 0.000 2.287 58 V HA -0.329 3.791 4.120 0.001 0.000 0.248 58 V C 2.725 178.807 176.094 -0.021 0.000 1.053 58 V CA 2.142 64.412 62.300 -0.050 0.000 1.027 58 V CB -0.486 31.312 31.823 -0.040 0.000 0.646 58 V HN 0.445 nan 8.190 nan 0.000 0.447 59 S N -0.356 115.343 115.700 -0.001 0.000 2.353 59 S HA -0.213 4.258 4.470 0.001 0.000 0.222 59 S C 1.932 176.578 174.600 0.077 0.000 1.035 59 S CA 2.098 60.322 58.200 0.040 0.000 1.025 59 S CB -0.455 62.763 63.200 0.031 0.000 0.902 59 S HN 0.488 nan 8.310 nan 0.000 0.440 60 I N 1.885 122.500 120.570 0.074 0.000 2.185 60 I HA -0.230 3.941 4.170 0.001 0.000 0.246 60 I C 2.679 178.871 176.117 0.125 0.000 1.088 60 I CA 1.638 62.997 61.300 0.098 0.000 1.347 60 I CB -0.551 37.515 38.000 0.111 0.000 1.041 60 I HN 0.494 nan 8.210 nan 0.000 0.415 61 S N -0.236 115.520 115.700 0.093 0.000 2.469 61 S HA -0.165 4.306 4.470 0.001 0.000 0.238 61 S C 1.847 176.401 174.600 -0.076 0.000 0.998 61 S CA 1.445 59.583 58.200 -0.103 0.000 0.957 61 S CB -0.885 61.987 63.200 -0.546 0.000 0.764 61 S HN 0.622 nan 8.310 nan 0.000 0.514 62 T N -3.584 110.970 114.554 0.000 0.000 3.107 62 T HA 0.532 4.883 4.350 0.001 0.000 0.249 62 T C 1.500 176.210 174.700 0.017 0.000 1.096 62 T CA 0.655 62.787 62.100 0.053 0.000 1.012 62 T CB -0.052 68.905 68.868 0.148 0.000 0.977 62 T HN 1.166 nan 8.240 nan 0.000 0.527 63 G N 0.554 109.294 108.800 -0.099 0.000 2.195 63 G HA2 -0.128 3.833 3.960 0.001 0.000 0.224 63 G HA3 -0.128 3.833 3.960 0.001 0.000 0.224 63 G C -0.191 174.357 174.900 -0.586 0.000 0.990 63 G CA -0.293 44.570 45.100 -0.396 0.000 0.639 63 G HN 0.546 nan 8.290 nan 0.000 0.514 64 F N 1.597 121.532 119.950 -0.024 0.000 2.538 64 F HA 0.568 5.096 4.527 0.001 0.000 0.325 64 F C 0.239 176.022 175.800 -0.028 0.000 1.066 64 F CA -1.139 56.840 58.000 -0.035 0.000 0.946 64 F CB 1.215 40.182 39.000 -0.056 0.000 1.199 64 F HN -0.137 nan 8.300 nan 0.000 0.473 65 D N 1.479 121.986 120.400 0.177 0.000 2.302 65 D HA 0.571 5.212 4.640 0.001 0.000 0.248 65 D C -0.622 175.743 176.300 0.109 0.000 1.094 65 D CA 0.205 54.270 54.000 0.108 0.000 0.897 65 D CB 1.760 42.600 40.800 0.066 0.000 1.200 65 D HN 0.649 nan 8.370 nan 0.000 0.429 66 A N 1.479 124.344 122.820 0.075 0.000 2.555 66 A HA 0.434 4.754 4.320 0.001 0.000 0.297 66 A C -1.343 176.289 177.584 0.081 0.000 1.060 66 A CA -0.683 51.384 52.037 0.049 0.000 0.710 66 A CB 1.537 20.550 19.000 0.023 0.000 1.282 66 A HN 0.344 nan 8.150 nan 0.000 0.399 67 V N 1.333 121.325 119.914 0.130 0.000 2.769 67 V HA 0.743 4.863 4.120 0.001 0.000 0.312 67 V C 0.161 176.348 176.094 0.156 0.000 1.058 67 V CA -0.175 62.208 62.300 0.137 0.000 0.952 67 V CB 2.083 33.999 31.823 0.154 0.000 1.019 67 V HN 0.989 nan 8.190 nan 0.000 0.445 68 T N 7.073 121.712 114.554 0.142 0.000 2.749 68 T HA 0.348 4.699 4.350 0.001 0.000 0.295 68 T C 0.983 175.781 174.700 0.163 0.000 0.936 68 T CA 0.023 62.228 62.100 0.176 0.000 1.060 68 T CB 0.817 69.815 68.868 0.217 0.000 0.904 68 T HN 0.552 nan 8.240 nan 0.000 0.500 69 L N 2.228 123.542 121.223 0.152 0.000 2.253 69 L HA 0.219 4.559 4.340 0.001 0.000 0.205 69 L C 0.885 177.811 176.870 0.094 0.000 1.078 69 L CA 0.300 55.202 54.840 0.102 0.000 0.805 69 L CB 0.132 42.240 42.059 0.080 0.000 0.963 69 L HN 0.580 nan 8.230 nan 0.000 0.459 70 Q N -0.652 119.214 119.800 0.110 0.000 2.391 70 Q HA 0.520 4.861 4.340 0.001 0.000 0.279 70 Q C -1.434 174.615 176.000 0.081 0.000 1.028 70 Q CA -0.579 55.275 55.803 0.086 0.000 0.836 70 Q CB 2.212 30.975 28.738 0.041 0.000 1.414 70 Q HN -0.019 nan 8.270 nan 0.000 0.397 71 S N 1.182 116.912 115.700 0.050 0.000 2.599 71 S HA 0.938 5.408 4.470 0.001 0.000 0.287 71 S C -1.053 173.494 174.600 -0.089 0.000 1.105 71 S CA -0.915 57.223 58.200 -0.104 0.000 0.899 71 S CB 1.935 65.058 63.200 -0.128 0.000 1.100 71 S HN 0.599 nan 8.310 nan 0.000 0.482 72 S N 1.179 116.760 115.700 -0.198 0.000 2.571 72 S HA 0.664 5.134 4.470 0.001 0.000 0.284 72 S C -1.168 173.328 174.600 -0.173 0.000 1.128 72 S CA -0.575 57.550 58.200 -0.125 0.000 0.970 72 S CB 1.223 64.362 63.200 -0.102 0.000 1.039 72 S HN 0.698 nan 8.310 nan 0.000 0.485 73 I N 2.942 123.447 120.570 -0.108 0.000 2.582 73 I HA 0.479 4.650 4.170 0.001 0.000 0.292 73 I C -1.362 174.626 176.117 -0.216 0.000 1.066 73 I CA -0.574 60.611 61.300 -0.191 0.000 1.053 73 I CB 1.466 39.355 38.000 -0.185 0.000 1.241 73 I HN 0.508 nan 8.210 nan 0.000 0.421 74 N N 5.964 124.517 118.700 -0.245 0.000 2.399 74 N HA 0.340 5.080 4.740 0.001 0.000 0.295 74 N C -1.812 173.517 175.510 -0.301 0.000 1.048 74 N CA -0.342 52.599 53.050 -0.182 0.000 0.886 74 N CB 1.645 40.085 38.487 -0.079 0.000 1.185 74 N HN 0.416 nan 8.380 nan 0.000 0.487 75 Y N 1.948 122.259 120.300 0.018 0.000 2.369 75 Y HA 0.280 4.831 4.550 0.001 0.000 0.337 75 Y C 1.294 177.195 175.900 0.002 0.000 0.961 75 Y CA -0.477 57.634 58.100 0.019 0.000 1.186 75 Y CB 1.149 39.620 38.460 0.017 0.000 1.139 75 Y HN 0.385 nan 8.280 nan 0.000 0.494 76 L N 1.917 123.201 121.223 0.102 0.000 2.286 76 L HA 0.253 4.594 4.340 0.001 0.000 0.203 76 L C 0.597 177.494 176.870 0.045 0.000 1.068 76 L CA 0.504 55.377 54.840 0.055 0.000 0.811 76 L CB 0.372 42.447 42.059 0.028 0.000 0.989 76 L HN 0.390 nan 8.230 nan 0.000 0.467 77 K N -0.598 119.837 120.400 0.057 0.000 2.508 77 K HA 0.359 4.679 4.320 0.001 0.000 0.260 77 K C -0.880 175.743 176.600 0.039 0.000 0.949 77 K CA -0.530 55.773 56.287 0.028 0.000 0.834 77 K CB 2.359 34.878 32.500 0.032 0.000 1.365 77 K HN -0.256 nan 8.250 nan 0.000 0.437 78 S N 0.633 116.318 115.700 -0.024 0.000 2.549 78 S HA 0.267 4.738 4.470 0.001 0.000 0.279 78 S C -0.058 174.605 174.600 0.106 0.000 1.321 78 S CA -0.268 57.920 58.200 -0.020 0.000 1.054 78 S CB 0.847 63.909 63.200 -0.230 0.000 0.899 78 S HN 0.660 nan 8.310 nan 0.000 0.497 79 G N 2.863 111.767 108.800 0.172 0.000 2.390 79 G HA2 0.447 4.408 3.960 0.001 0.000 0.270 79 G HA3 0.447 4.408 3.960 0.001 0.000 0.270 79 G C -0.669 174.378 174.900 0.245 0.000 1.211 79 G CA -0.524 44.696 45.100 0.200 0.000 0.842 79 G HN 0.585 nan 8.290 nan 0.000 0.519 80 K N 0.720 121.232 120.400 0.187 0.000 2.328 80 K HA 0.387 4.707 4.320 0.001 0.000 0.246 80 K C -0.509 176.128 176.600 0.063 0.000 0.955 80 K CA -1.015 55.369 56.287 0.162 0.000 0.817 80 K CB 2.414 35.010 32.500 0.160 0.000 1.208 80 K HN 0.365 nan 8.250 nan 0.000 0.432 81 L N 1.647 122.870 121.223 0.000 0.000 2.601 81 L HA 0.079 4.419 4.340 0.001 0.000 0.277 81 L C 0.996 177.866 176.870 -0.000 0.000 1.219 81 L CA 2.085 56.909 54.840 -0.028 0.000 0.915 81 L CB -0.365 41.656 42.059 -0.062 0.000 1.160 81 L HN 0.947 nan 8.230 nan 0.000 0.494 82 G N 2.497 111.300 108.800 0.005 0.000 2.217 82 G HA2 -0.256 3.705 3.960 0.001 0.000 0.246 82 G HA3 -0.256 3.705 3.960 0.001 0.000 0.246 82 G C 0.159 175.082 174.900 0.039 0.000 0.990 82 G CA 0.158 45.270 45.100 0.019 0.000 0.627 82 G HN 0.707 nan 8.290 nan 0.000 0.522 83 D N 1.418 121.851 120.400 0.054 0.000 2.424 83 D HA 0.452 5.093 4.640 0.001 0.000 0.244 83 D C 0.577 176.924 176.300 0.079 0.000 1.134 83 D CA 0.715 54.758 54.000 0.070 0.000 0.881 83 D CB 0.896 41.750 40.800 0.091 0.000 1.191 83 D HN 0.074 nan 8.370 nan 0.000 0.445 84 T N 2.999 117.597 114.554 0.073 0.000 2.729 84 T HA 0.326 4.676 4.350 0.001 0.000 0.296 84 T C 0.321 175.073 174.700 0.087 0.000 0.928 84 T CA -0.455 61.692 62.100 0.080 0.000 1.045 84 T CB 0.160 69.068 68.868 0.066 0.000 0.902 84 T HN 0.059 nan 8.240 nan 0.000 0.500 85 L N 4.080 125.364 121.223 0.102 0.000 2.309 85 L HA 0.578 4.918 4.340 0.001 0.000 0.282 85 L C -0.253 176.669 176.870 0.087 0.000 1.036 85 L CA -0.968 53.931 54.840 0.098 0.000 0.806 85 L CB 1.558 43.686 42.059 0.116 0.000 1.220 85 L HN 0.437 nan 8.230 nan 0.000 0.429 86 L N 4.658 125.927 121.223 0.076 0.000 2.280 86 L HA 0.522 4.863 4.340 0.001 0.000 0.287 86 L C -0.717 176.193 176.870 0.067 0.000 1.023 86 L CA -0.187 54.697 54.840 0.073 0.000 0.819 86 L CB 1.038 43.136 42.059 0.065 0.000 1.212 86 L HN 0.447 nan 8.230 nan 0.000 0.420 87 I N 4.790 125.402 120.570 0.070 0.000 2.312 87 I HA 0.339 4.509 4.170 0.001 0.000 0.290 87 I C -0.529 175.624 176.117 0.060 0.000 1.008 87 I CA -0.195 61.141 61.300 0.061 0.000 1.226 87 I CB 1.207 39.247 38.000 0.066 0.000 1.371 87 I HN 0.476 nan 8.210 nan 0.000 0.468 88 D N 5.866 126.307 120.400 0.068 0.000 2.471 88 D HA 0.399 5.039 4.640 0.001 0.000 0.245 88 D C -0.359 176.003 176.300 0.102 0.000 1.116 88 D CA -0.296 53.763 54.000 0.098 0.000 0.853 88 D CB 2.067 42.948 40.800 0.135 0.000 1.123 88 D HN 0.663 nan 8.370 nan 0.000 0.540 89 G N 3.057 111.916 108.800 0.098 0.000 2.356 89 G HA2 0.606 4.566 3.960 0.001 0.000 0.322 89 G HA3 0.606 4.566 3.960 0.001 0.000 0.322 89 G C -0.427 174.557 174.900 0.141 0.000 1.125 89 G CA -0.642 44.506 45.100 0.080 0.000 0.885 89 G HN 0.414 nan 8.290 nan 0.000 0.467 90 R N 0.968 121.520 120.500 0.088 0.000 2.532 90 R HA 0.341 4.682 4.340 0.001 0.000 0.297 90 R C -0.755 175.562 176.300 0.028 0.000 0.984 90 R CA -0.591 55.537 56.100 0.047 0.000 0.884 90 R CB 2.032 32.314 30.300 -0.031 0.000 1.182 90 R HN 0.590 nan 8.270 nan 0.000 0.442 91 C N 3.317 122.625 119.300 0.014 0.000 2.629 91 C HA 0.188 4.648 4.460 0.001 0.000 0.410 91 C C 1.573 176.572 174.990 0.015 0.000 1.339 91 C CA -0.110 58.917 59.018 0.015 0.000 1.810 91 C CB -0.075 27.665 27.740 -0.000 0.000 2.549 91 C HN 0.778 nan 8.230 nan 0.000 0.589 92 V N 4.811 124.751 119.914 0.044 0.000 3.212 92 V HA 0.210 4.331 4.120 0.001 0.000 0.244 92 V C 0.698 176.856 176.094 0.108 0.000 1.151 92 V CA 0.748 63.082 62.300 0.056 0.000 1.119 92 V CB -0.333 31.525 31.823 0.058 0.000 0.838 92 V HN 0.859 nan 8.190 nan 0.000 0.470 93 H N 0.282 119.348 119.070 -0.007 0.000 3.108 93 H HA 0.303 4.860 4.556 0.000 0.000 0.329 93 H C -1.714 173.597 175.328 -0.028 0.000 0.978 93 H CA -0.371 55.667 56.048 -0.017 0.000 1.413 93 H CB 1.737 31.489 29.762 -0.015 0.000 1.670 93 H HN 0.165 nan 8.280 nan 0.000 0.512 94 D N 3.941 124.072 120.400 -0.448 0.000 2.505 94 D HA 0.298 4.938 4.640 0.001 0.000 0.242 94 D C 0.030 176.049 176.300 -0.468 0.000 1.136 94 D CA -0.124 53.680 54.000 -0.328 0.000 0.954 94 D CB 0.242 40.952 40.800 -0.150 0.000 1.002 94 D HN 0.744 nan 8.370 nan 0.000 0.512 95 G N 1.533 110.018 108.800 -0.525 0.000 2.552 95 G HA2 0.242 4.203 3.960 0.001 0.000 0.324 95 G HA3 0.242 4.203 3.960 0.001 0.000 0.324 95 G C 0.914 175.594 174.900 -0.367 0.000 1.217 95 G CA -0.601 44.248 45.100 -0.418 0.000 0.989 95 G HN 0.319 nan 8.290 nan 0.000 0.490 96 R N -1.363 118.987 120.500 -0.250 0.000 2.080 96 R HA -0.114 4.226 4.340 0.001 0.000 0.236 96 R C 2.732 178.852 176.300 -0.299 0.000 1.137 96 R CA 2.496 58.444 56.100 -0.255 0.000 0.943 96 R CB -0.209 30.017 30.300 -0.122 0.000 0.846 96 R HN 0.661 nan 8.270 nan 0.000 0.431 97 T N -3.817 110.619 114.554 -0.196 0.000 3.038 97 T HA 0.056 4.406 4.350 0.001 0.000 0.244 97 T C 1.026 175.605 174.700 -0.201 0.000 1.016 97 T CA 0.462 62.445 62.100 -0.195 0.000 1.098 97 T CB 0.281 69.126 68.868 -0.039 0.000 0.954 97 T HN 0.281 nan 8.240 nan 0.000 0.469 98 T N -0.401 114.113 114.554 -0.067 0.000 2.916 98 T HA 0.732 5.083 4.350 0.001 0.000 0.292 98 T C -1.429 173.291 174.700 0.034 0.000 1.064 98 T CA -0.955 61.152 62.100 0.011 0.000 1.011 98 T CB 2.749 71.677 68.868 0.099 0.000 1.152 98 T HN 0.218 nan 8.240 nan 0.000 0.510 99 K N 0.762 121.195 120.400 0.055 0.000 2.426 99 K HA 0.732 5.053 4.320 0.001 0.000 0.251 99 K C -1.545 175.134 176.600 0.131 0.000 0.941 99 K CA -1.006 55.328 56.287 0.078 0.000 0.808 99 K CB 2.763 35.263 32.500 0.000 0.000 1.265 99 K HN 0.476 nan 8.250 nan 0.000 0.432 100 V N 2.273 122.277 119.914 0.150 0.000 2.531 100 V HA 0.426 4.546 4.120 0.001 0.000 0.301 100 V C -0.901 175.264 176.094 0.118 0.000 1.034 100 V CA -0.896 61.483 62.300 0.131 0.000 0.865 100 V CB 1.867 33.754 31.823 0.107 0.000 0.995 100 V HN 0.456 nan 8.190 nan 0.000 0.424 101 V N 3.302 123.305 119.914 0.147 0.000 2.531 101 V HA 0.523 4.643 4.120 0.001 0.000 0.301 101 V C -0.924 175.285 176.094 0.192 0.000 1.034 101 V CA -0.621 61.764 62.300 0.141 0.000 0.865 101 V CB 2.117 34.003 31.823 0.105 0.000 0.995 101 V HN 0.821 nan 8.190 nan 0.000 0.424 102 D N 2.788 123.261 120.400 0.123 0.000 2.163 102 D HA 0.656 5.296 4.640 0.001 0.000 0.248 102 D C -0.663 175.708 176.300 0.119 0.000 1.035 102 D CA -0.024 54.040 54.000 0.106 0.000 0.872 102 D CB 2.284 43.111 40.800 0.047 0.000 1.183 102 D HN 0.275 nan 8.370 nan 0.000 0.445 103 V N 1.735 121.731 119.914 0.136 0.000 2.588 103 V HA 0.486 4.606 4.120 0.001 0.000 0.304 103 V C 0.044 176.176 176.094 0.062 0.000 1.042 103 V CA -0.653 61.714 62.300 0.111 0.000 0.877 103 V CB 2.204 34.126 31.823 0.165 0.000 0.996 103 V HN 0.489 nan 8.190 nan 0.000 0.425 104 T N 3.669 118.253 114.554 0.050 0.000 2.807 104 T HA 0.630 4.981 4.350 0.001 0.000 0.279 104 T C -0.456 174.267 174.700 0.038 0.000 0.993 104 T CA -0.412 61.707 62.100 0.033 0.000 0.970 104 T CB 1.802 70.688 68.868 0.031 0.000 0.950 104 T HN 0.372 nan 8.240 nan 0.000 0.441 105 V N 2.840 122.772 119.914 0.030 0.000 2.483 105 V HA 0.703 4.823 4.120 0.001 0.000 0.295 105 V C 0.317 176.439 176.094 0.048 0.000 1.035 105 V CA -0.474 61.851 62.300 0.041 0.000 0.896 105 V CB 1.850 33.698 31.823 0.042 0.000 0.986 105 V HN 0.940 nan 8.190 nan 0.000 0.447 106 T N 3.842 118.430 114.554 0.056 0.000 2.909 106 T HA 0.492 4.842 4.350 0.001 0.000 0.299 106 T C -0.463 174.275 174.700 0.063 0.000 1.073 106 T CA -0.666 61.467 62.100 0.055 0.000 0.999 106 T CB 1.505 70.403 68.868 0.049 0.000 1.098 106 T HN 0.933 nan 8.240 nan 0.000 0.477 107 N N 1.790 120.527 118.700 0.060 0.000 2.643 107 N HA 0.291 5.031 4.740 0.001 0.000 0.305 107 N C 0.883 176.426 175.510 0.054 0.000 1.283 107 N CA -0.562 52.526 53.050 0.064 0.000 0.946 107 N CB 0.341 38.869 38.487 0.068 0.000 1.149 107 N HN 0.471 nan 8.380 nan 0.000 0.600 108 Q N -0.846 118.985 119.800 0.052 0.000 2.369 108 Q HA 0.134 4.474 4.340 0.001 0.000 0.206 108 Q C 1.190 177.214 176.000 0.039 0.000 0.963 108 Q CA 0.629 56.458 55.803 0.044 0.000 0.894 108 Q CB -0.142 28.621 28.738 0.042 0.000 0.965 108 Q HN 0.545 nan 8.270 nan 0.000 0.475 109 L N 0.214 121.460 121.223 0.038 0.000 2.599 109 L HA -0.017 4.324 4.340 0.001 0.000 0.230 109 L C 0.293 177.182 176.870 0.032 0.000 1.141 109 L CA 0.377 55.237 54.840 0.033 0.000 0.877 109 L CB 0.011 42.090 42.059 0.032 0.000 1.009 109 L HN 0.175 nan 8.230 nan 0.000 0.447 110 K N -0.313 120.108 120.400 0.036 0.000 3.281 110 K HA -0.207 4.113 4.320 0.001 0.000 0.295 110 K C -0.101 176.518 176.600 0.032 0.000 1.233 110 K CA 0.526 56.834 56.287 0.035 0.000 0.866 110 K CB -1.448 31.070 32.500 0.030 0.000 1.265 110 K HN 0.467 nan 8.250 nan 0.000 0.482 111 Q N 1.258 121.079 119.800 0.034 0.000 2.314 111 Q HA 0.129 4.469 4.340 0.001 0.000 0.258 111 Q C -0.310 175.712 176.000 0.036 0.000 0.954 111 Q CA -0.005 55.817 55.803 0.032 0.000 0.890 111 Q CB 0.697 29.455 28.738 0.033 0.000 1.210 111 Q HN 0.136 nan 8.270 nan 0.000 0.410 112 E N 1.538 121.756 120.200 0.030 0.000 2.257 112 E HA 0.014 4.364 4.350 0.001 0.000 0.278 112 E C 0.139 176.761 176.600 0.037 0.000 1.049 112 E CA -0.232 56.185 56.400 0.030 0.000 0.876 112 E CB 1.040 30.751 29.700 0.019 0.000 1.035 112 E HN 0.397 nan 8.360 nan 0.000 0.419 113 V N 2.310 122.253 119.914 0.048 0.000 2.685 113 V HA 0.141 4.261 4.120 0.001 0.000 0.244 113 V C 0.417 176.548 176.094 0.063 0.000 1.054 113 V CA 1.184 63.526 62.300 0.070 0.000 1.076 113 V CB 0.316 32.197 31.823 0.097 0.000 0.725 113 V HN 0.731 nan 8.190 nan 0.000 0.467 114 A N -0.316 122.517 122.820 0.022 0.000 2.594 114 A HA 0.750 5.070 4.320 0.001 0.000 0.295 114 A C -1.122 176.422 177.584 -0.066 0.000 1.071 114 A CA -0.673 51.330 52.037 -0.057 0.000 0.685 114 A CB 1.595 20.538 19.000 -0.095 0.000 1.285 114 A HN 0.168 nan 8.150 nan 0.000 0.405 115 K N 0.342 120.675 120.400 -0.113 0.000 2.482 115 K HA 0.724 5.045 4.320 0.001 0.000 0.251 115 K C -0.718 175.806 176.600 -0.126 0.000 0.936 115 K CA -0.394 55.845 56.287 -0.080 0.000 0.791 115 K CB 2.507 34.977 32.500 -0.051 0.000 1.213 115 K HN 1.043 nan 8.250 nan 0.000 0.428 116 A N 1.621 124.382 122.820 -0.100 0.000 2.423 116 A HA 0.819 5.140 4.320 0.001 0.000 0.304 116 A C -0.915 176.550 177.584 -0.198 0.000 1.104 116 A CA -0.622 51.287 52.037 -0.213 0.000 0.757 116 A CB 1.832 20.650 19.000 -0.303 0.000 1.313 116 A HN 0.508 nan 8.150 nan 0.000 0.423 117 T N 0.993 115.327 114.554 -0.365 0.000 2.881 117 T HA 0.624 4.974 4.350 0.001 0.000 0.290 117 T C -1.375 173.068 174.700 -0.429 0.000 1.000 117 T CA 0.068 62.039 62.100 -0.214 0.000 0.978 117 T CB 0.471 69.279 68.868 -0.099 0.000 0.997 117 T HN 0.351 nan 8.240 nan 0.000 0.443 118 F N 1.423 121.376 119.950 0.005 0.000 2.482 118 F HA 0.496 5.023 4.527 0.001 0.000 0.331 118 F C 0.713 176.533 175.800 0.033 0.000 1.115 118 F CA -0.818 57.195 58.000 0.021 0.000 0.955 118 F CB 2.027 41.026 39.000 -0.002 0.000 1.136 118 F HN 0.322 nan 8.300 nan 0.000 0.452 119 T N 5.125 119.786 114.554 0.179 0.000 2.788 119 T HA 0.600 4.950 4.350 0.001 0.000 0.296 119 T C -0.247 174.547 174.700 0.156 0.000 1.009 119 T CA -0.532 61.646 62.100 0.130 0.000 0.949 119 T CB 0.533 69.446 68.868 0.075 0.000 0.946 119 T HN 0.403 nan 8.240 nan 0.000 0.453 120 M N 2.968 122.659 119.600 0.151 0.000 2.528 120 M HA 0.575 5.055 4.480 0.001 0.000 0.321 120 M C -0.890 175.514 176.300 0.173 0.000 1.153 120 M CA -1.006 54.388 55.300 0.157 0.000 0.951 120 M CB 2.216 34.886 32.600 0.117 0.000 1.705 120 M HN 0.556 nan 8.290 nan 0.000 0.451 121 F N 1.787 121.757 119.950 0.034 0.000 2.415 121 F HA 0.535 5.062 4.527 0.000 0.000 0.348 121 F C -0.580 175.222 175.800 0.003 0.000 1.119 121 F CA -0.872 57.137 58.000 0.014 0.000 1.069 121 F CB 0.949 39.960 39.000 0.018 0.000 1.124 121 F HN 0.253 nan 8.300 nan 0.000 0.472 122 V N 7.190 126.739 119.914 -0.608 0.000 2.409 122 V HA -0.023 4.097 4.120 0.001 0.000 0.270 122 V C 1.187 176.862 176.094 -0.698 0.000 1.019 122 V CA 1.058 63.027 62.300 -0.552 0.000 1.066 122 V CB 0.089 31.580 31.823 -0.553 0.000 1.021 122 V HN 1.052 nan 8.190 nan 0.000 0.476 123 T N 2.478 116.859 114.554 -0.287 0.000 2.770 123 T HA 0.313 4.663 4.350 0.001 0.000 0.258 123 T C 0.848 175.520 174.700 -0.046 0.000 1.039 123 T CA 0.731 62.764 62.100 -0.112 0.000 1.143 123 T CB 0.163 69.072 68.868 0.068 0.000 0.866 123 T HN 1.031 nan 8.240 nan 0.000 0.428 124 G N -0.026 108.800 108.800 0.043 0.000 2.342 124 G HA2 0.466 4.426 3.960 0.001 0.000 0.297 124 G HA3 0.466 4.426 3.960 0.001 0.000 0.297 124 G C -1.731 173.314 174.900 0.241 0.000 1.313 124 G CA -1.190 43.991 45.100 0.135 0.000 0.830 124 G HN 0.347 nan 8.290 nan 0.000 0.506 125 K N -0.153 120.358 120.400 0.185 0.000 2.494 125 K HA 0.159 4.480 4.320 0.001 0.000 0.273 125 K C 1.301 177.853 176.600 -0.080 0.000 0.970 125 K CA 0.033 56.280 56.287 -0.067 0.000 0.963 125 K CB 0.429 32.858 32.500 -0.117 0.000 0.913 125 K HN 0.351 nan 8.250 nan 0.000 0.502 126 R N 1.790 122.190 120.500 -0.167 0.000 2.319 126 R HA 0.039 4.379 4.340 0.001 0.000 0.204 126 R C 0.011 176.267 176.300 -0.074 0.000 0.954 126 R CA 0.582 56.622 56.100 -0.100 0.000 1.066 126 R CB 0.156 30.383 30.300 -0.121 0.000 0.991 126 R HN 0.417 nan 8.270 nan 0.000 0.486 127 K N 0.000 120.358 120.400 -0.071 0.000 2.780 127 K HA 0.000 4.320 4.320 0.001 0.000 0.191 127 K CA 0.000 56.255 56.287 -0.054 0.000 0.838 127 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543