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 3bbn_1_G DATA FIRST_RESID 2 DATA SEQUENCE SRRGTVEEKT AKSDPIYRNR LVNMLVNRIL KHGKKSLAYQ ILYRAVKKIQ DATA SEQUENCE QKTETNPLSV LRQAIRGVTP DIAVKARRVG GSTHQVPIEI GSTQGKALAI DATA SEQUENCE RWLLGAARKR PGRNMAFKLS SELVDAAKGS GDAVRKKEET HRMAEANRAF DATA SEQUENCE AHFR 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.600 174.600 -0.001 0.000 1.055 2 S CA 0.000 58.199 58.200 -0.001 0.000 1.107 2 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 3 R N 0.917 121.417 120.500 -0.001 0.000 2.080 3 R HA 0.246 4.586 4.340 0.000 0.000 0.222 3 R C 0.119 176.419 176.300 -0.001 0.000 1.107 3 R CA 0.443 56.542 56.100 -0.000 0.000 0.980 3 R CB 0.115 30.414 30.300 -0.000 0.000 0.879 3 R HN 0.224 nan 8.270 nan 0.000 0.439 4 R N 0.435 120.934 120.500 -0.001 0.000 2.205 4 R HA 0.256 4.596 4.340 0.000 0.000 0.342 4 R C -0.641 175.658 176.300 -0.001 0.000 1.058 4 R CA 0.362 56.462 56.100 -0.001 0.000 0.904 4 R CB 1.417 31.716 30.300 -0.001 0.000 1.089 4 R HN 0.422 nan 8.270 nan 0.000 0.471 5 G N 2.396 111.195 108.800 -0.001 0.000 3.129 5 G HA2 -0.207 3.753 3.960 0.000 0.000 0.385 5 G HA3 -0.207 3.753 3.960 0.000 0.000 0.385 5 G C -0.423 174.476 174.900 -0.002 0.000 1.046 5 G CA -0.809 44.290 45.100 -0.001 0.000 0.933 5 G HN 0.458 nan 8.290 nan 0.000 0.424 6 T N 1.653 116.206 114.554 -0.002 0.000 2.772 6 T HA 0.599 4.949 4.350 0.000 0.000 0.288 6 T C 0.297 174.996 174.700 -0.002 0.000 0.994 6 T CA -0.592 61.507 62.100 -0.002 0.000 0.951 6 T CB 2.117 70.985 68.868 -0.001 0.000 0.933 6 T HN 0.881 nan 8.240 nan 0.000 0.447 7 V N 3.927 123.840 119.914 -0.003 0.000 2.448 7 V HA 0.299 4.420 4.120 0.000 0.000 0.295 7 V C 0.910 177.002 176.094 -0.004 0.000 1.025 7 V CA -0.692 61.606 62.300 -0.003 0.000 0.859 7 V CB 1.746 33.566 31.823 -0.004 0.000 0.988 7 V HN 0.870 nan 8.190 nan 0.000 0.431 8 E N 3.284 123.482 120.200 -0.004 0.000 2.011 8 E HA 0.043 4.393 4.350 0.000 0.000 0.191 8 E C 0.223 176.820 176.600 -0.005 0.000 0.979 8 E CA 0.932 57.330 56.400 -0.004 0.000 0.822 8 E CB 0.358 30.056 29.700 -0.003 0.000 0.782 8 E HN 0.907 nan 8.360 nan 0.000 0.459 9 E N 0.193 120.390 120.200 -0.005 0.000 2.423 9 E HA 0.228 4.578 4.350 0.000 0.000 0.280 9 E C -1.350 175.246 176.600 -0.006 0.000 1.030 9 E CA -1.058 55.338 56.400 -0.007 0.000 0.812 9 E CB 1.061 30.757 29.700 -0.007 0.000 1.313 9 E HN -0.135 nan 8.360 nan 0.000 0.456 10 K N 1.405 121.801 120.400 -0.007 0.000 2.316 10 K HA 0.414 4.734 4.320 0.000 0.000 0.267 10 K C -1.196 175.400 176.600 -0.007 0.000 1.025 10 K CA -0.568 55.715 56.287 -0.007 0.000 0.896 10 K CB 1.518 34.014 32.500 -0.007 0.000 1.124 10 K HN 0.545 nan 8.250 nan 0.000 0.451 11 T N 1.303 115.854 114.554 -0.006 0.000 2.876 11 T HA 0.699 5.049 4.350 0.000 0.000 0.289 11 T C -0.629 174.068 174.700 -0.005 0.000 1.014 11 T CA -0.344 61.753 62.100 -0.005 0.000 0.986 11 T CB 1.345 70.211 68.868 -0.003 0.000 1.021 11 T HN 0.712 nan 8.240 nan 0.000 0.458 12 A N 3.815 126.633 122.820 -0.005 0.000 3.158 12 A HA 0.849 5.170 4.320 0.000 0.000 0.217 12 A C -0.295 177.285 177.584 -0.006 0.000 1.469 12 A CA -0.555 51.478 52.037 -0.007 0.000 0.885 12 A CB 0.434 19.429 19.000 -0.009 0.000 1.662 12 A HN 0.691 nan 8.150 nan 0.000 0.512 13 K N 1.320 121.714 120.400 -0.010 0.000 2.270 13 K HA 0.292 4.612 4.320 0.000 0.000 0.276 13 K C 0.710 177.310 176.600 -0.001 0.000 1.023 13 K CA 0.177 56.458 56.287 -0.010 0.000 0.955 13 K CB 0.969 33.456 32.500 -0.022 0.000 0.975 13 K HN 0.809 nan 8.250 nan 0.000 0.471 14 S N 0.494 116.198 115.700 0.007 0.000 2.641 14 S HA -0.044 4.426 4.470 0.000 0.000 0.251 14 S C 0.097 174.720 174.600 0.038 0.000 1.332 14 S CA -0.555 57.661 58.200 0.026 0.000 0.968 14 S CB 0.238 63.458 63.200 0.033 0.000 0.987 14 S HN 0.550 nan 8.310 nan 0.000 0.587 15 D N 1.745 122.191 120.400 0.076 0.000 2.450 15 D HA 0.242 4.882 4.640 0.000 0.000 0.247 15 D C -1.258 175.114 176.300 0.120 0.000 1.162 15 D CA -1.171 52.906 54.000 0.128 0.000 0.879 15 D CB 0.482 41.397 40.800 0.191 0.000 1.163 15 D HN 0.184 nan 8.370 nan 0.000 0.472 16 P HA -0.271 nan 4.420 nan 0.000 0.224 16 P C 0.844 178.163 177.300 0.032 0.000 1.031 16 P CA 1.387 64.462 63.100 -0.041 0.000 1.031 16 P CB 0.122 31.691 31.700 -0.219 0.000 0.742 17 I N -6.181 114.481 120.570 0.154 0.000 4.774 17 I HA 0.147 4.317 4.170 0.000 0.000 0.330 17 I C 1.811 178.000 176.117 0.121 0.000 1.287 17 I CA 0.092 61.462 61.300 0.117 0.000 1.311 17 I CB 0.057 38.122 38.000 0.107 0.000 1.315 17 I HN -0.212 nan 8.210 nan 0.000 0.459 18 Y N 1.465 121.868 120.300 0.171 0.000 2.457 18 Y HA 0.186 4.736 4.550 0.000 0.000 0.292 18 Y C 0.714 176.660 175.900 0.077 0.000 1.125 18 Y CA 0.854 59.026 58.100 0.119 0.000 1.254 18 Y CB 0.260 38.797 38.460 0.128 0.000 1.012 18 Y HN -0.011 nan 8.280 nan 0.000 0.555 19 R N 1.956 122.592 120.500 0.226 0.000 2.331 19 R HA -0.231 4.109 4.340 0.000 0.000 0.335 19 R C -2.003 174.375 176.300 0.130 0.000 1.089 19 R CA 0.481 56.663 56.100 0.137 0.000 0.921 19 R CB -1.481 28.871 30.300 0.086 0.000 2.657 19 R HN 0.424 nan 8.270 nan 0.000 0.496 20 N N 0.307 119.070 118.700 0.105 0.000 2.521 20 N HA 0.179 4.919 4.740 0.000 0.000 0.269 20 N C 0.202 175.744 175.510 0.052 0.000 1.079 20 N CA -0.505 52.588 53.050 0.072 0.000 0.980 20 N CB 1.111 39.638 38.487 0.066 0.000 1.667 20 N HN 0.547 nan 8.380 nan 0.000 0.498 21 R N 1.766 122.286 120.500 0.033 0.000 2.223 21 R HA 0.170 4.510 4.340 0.000 0.000 0.198 21 R C 1.278 177.586 176.300 0.013 0.000 0.984 21 R CA 0.651 56.764 56.100 0.022 0.000 1.018 21 R CB -0.299 30.011 30.300 0.015 0.000 0.945 21 R HN 0.548 nan 8.270 nan 0.000 0.479 22 L N -1.377 119.852 121.223 0.009 0.000 2.341 22 L HA 0.233 4.573 4.340 0.000 0.000 0.214 22 L C 1.621 178.488 176.870 -0.004 0.000 1.115 22 L CA 0.290 55.129 54.840 -0.002 0.000 0.820 22 L CB -0.068 41.987 42.059 -0.008 0.000 0.944 22 L HN -0.127 nan 8.230 nan 0.000 0.452 23 V N 0.525 120.443 119.914 0.006 0.000 3.235 23 V HA -0.047 4.074 4.120 0.000 0.000 0.259 23 V C 1.958 178.069 176.094 0.029 0.000 1.133 23 V CA 1.349 63.654 62.300 0.007 0.000 1.128 23 V CB -0.788 31.037 31.823 0.003 0.000 0.757 23 V HN 0.497 nan 8.190 nan 0.000 0.469 24 N N -0.212 118.507 118.700 0.032 0.000 2.515 24 N HA 0.031 4.771 4.740 0.000 0.000 0.185 24 N C 1.638 177.160 175.510 0.019 0.000 1.109 24 N CA 0.638 53.710 53.050 0.037 0.000 0.903 24 N CB -0.057 38.449 38.487 0.032 0.000 0.969 24 N HN 0.381 nan 8.380 nan 0.000 0.450 25 M N -0.834 118.770 119.600 0.006 0.000 2.476 25 M HA 0.026 4.506 4.480 0.000 0.000 0.262 25 M C 1.241 177.536 176.300 -0.009 0.000 1.111 25 M CA 0.387 55.683 55.300 -0.007 0.000 1.127 25 M CB 0.178 32.766 32.600 -0.020 0.000 1.376 25 M HN 0.211 nan 8.290 nan 0.000 0.465 26 L N -0.315 120.907 121.223 -0.002 0.000 2.240 26 L HA 0.008 4.348 4.340 0.000 0.000 0.211 26 L C 1.906 178.784 176.870 0.013 0.000 1.106 26 L CA 1.233 56.071 54.840 -0.003 0.000 0.793 26 L CB -0.342 41.714 42.059 -0.005 0.000 0.927 26 L HN 0.055 nan 8.230 nan 0.000 0.446 27 V N -0.470 119.461 119.914 0.030 0.000 3.052 27 V HA -0.044 4.076 4.120 0.000 0.000 0.254 27 V C 1.869 177.977 176.094 0.023 0.000 1.100 27 V CA 1.061 63.387 62.300 0.043 0.000 1.112 27 V CB -0.425 31.444 31.823 0.077 0.000 0.738 27 V HN 0.525 nan 8.190 nan 0.000 0.469 28 N N 0.040 118.747 118.700 0.011 0.000 2.424 28 N HA 0.077 4.817 4.740 0.000 0.000 0.178 28 N C 1.768 177.275 175.510 -0.004 0.000 1.060 28 N CA 0.577 53.627 53.050 0.002 0.000 0.901 28 N CB -0.018 38.468 38.487 -0.002 0.000 0.979 28 N HN 0.466 nan 8.380 nan 0.000 0.451 29 R N -0.072 120.424 120.500 -0.006 0.000 2.189 29 R HA 0.213 4.553 4.340 0.000 0.000 0.203 29 R C 1.323 177.622 176.300 -0.002 0.000 1.012 29 R CA 0.057 56.151 56.100 -0.010 0.000 1.015 29 R CB 0.330 30.616 30.300 -0.024 0.000 0.938 29 R HN 0.094 nan 8.270 nan 0.000 0.472 30 I N 1.891 122.463 120.570 0.003 0.000 3.684 30 I HA 0.009 4.179 4.170 0.000 0.000 0.304 30 I C 0.321 176.440 176.117 0.004 0.000 1.278 30 I CA 0.159 61.463 61.300 0.008 0.000 1.272 30 I CB -0.245 37.762 38.000 0.011 0.000 1.029 30 I HN 0.050 nan 8.210 nan 0.000 0.458 31 L N 3.057 124.279 121.223 -0.002 0.000 2.562 31 L HA 0.019 4.359 4.340 0.000 0.000 0.271 31 L C 0.154 177.011 176.870 -0.022 0.000 1.167 31 L CA 0.689 55.518 54.840 -0.018 0.000 0.917 31 L CB 0.032 42.083 42.059 -0.015 0.000 1.187 31 L HN 0.150 nan 8.230 nan 0.000 0.482 32 K N 6.227 126.591 120.400 -0.061 0.000 2.293 32 K HA 0.194 4.514 4.320 0.000 0.000 0.267 32 K C 0.711 177.176 176.600 -0.224 0.000 1.010 32 K CA -0.469 55.792 56.287 -0.043 0.000 0.875 32 K CB 0.324 32.828 32.500 0.005 0.000 1.106 32 K HN 0.829 nan 8.250 nan 0.000 0.450 33 H N 1.877 120.955 119.070 0.013 0.000 2.845 33 H HA -0.236 4.320 4.556 0.000 0.000 0.296 33 H C 0.315 175.648 175.328 0.009 0.000 1.116 33 H CA 1.205 57.260 56.048 0.010 0.000 1.162 33 H CB -1.934 27.834 29.762 0.010 0.000 1.338 33 H HN 1.033 nan 8.280 nan 0.000 0.370 34 G N 0.110 108.866 108.800 -0.072 0.000 2.141 34 G HA2 -0.222 3.738 3.960 0.000 0.000 0.195 34 G HA3 -0.222 3.738 3.960 0.000 0.000 0.195 34 G C -0.114 174.728 174.900 -0.097 0.000 1.012 34 G CA 0.130 45.199 45.100 -0.053 0.000 0.696 34 G HN 0.628 nan 8.290 nan 0.000 0.508 35 K N 0.273 120.569 120.400 -0.174 0.000 2.423 35 K HA 0.350 4.670 4.320 0.000 0.000 0.234 35 K C 1.071 177.626 176.600 -0.074 0.000 1.051 35 K CA -0.580 55.625 56.287 -0.138 0.000 1.021 35 K CB 1.047 33.416 32.500 -0.218 0.000 1.474 35 K HN 0.169 nan 8.250 nan 0.000 0.474 36 K N 0.513 120.889 120.400 -0.041 0.000 2.365 36 K HA 0.012 4.333 4.320 0.000 0.000 0.197 36 K C 1.023 177.630 176.600 0.011 0.000 1.042 36 K CA 0.631 56.910 56.287 -0.014 0.000 0.987 36 K CB 0.376 32.862 32.500 -0.024 0.000 0.779 36 K HN 0.263 nan 8.250 nan 0.000 0.484 37 S N 0.898 116.600 115.700 0.003 0.000 2.406 37 S HA -0.026 4.444 4.470 0.000 0.000 0.228 37 S C 1.546 176.203 174.600 0.095 0.000 1.020 37 S CA 0.626 58.843 58.200 0.029 0.000 0.965 37 S CB 0.104 63.307 63.200 0.005 0.000 0.798 37 S HN 0.278 nan 8.310 nan 0.000 0.488 38 L N 0.424 121.680 121.223 0.055 0.000 2.554 38 L HA 0.300 4.640 4.340 0.000 0.000 0.225 38 L C 2.102 179.003 176.870 0.052 0.000 1.104 38 L CA 0.199 55.071 54.840 0.053 0.000 0.866 38 L CB -0.150 41.920 42.059 0.018 0.000 1.047 38 L HN 0.302 nan 8.230 nan 0.000 0.468 39 A N -0.957 121.896 122.820 0.055 0.000 2.119 39 A HA -0.223 4.097 4.320 0.000 0.000 0.216 39 A C 1.930 179.576 177.584 0.103 0.000 1.152 39 A CA 0.774 52.842 52.037 0.052 0.000 0.708 39 A CB -0.510 18.508 19.000 0.031 0.000 0.805 39 A HN 0.554 nan 8.150 nan 0.000 0.460 40 Y N 0.585 120.882 120.300 -0.005 0.000 2.337 40 Y HA -0.065 4.485 4.550 0.000 0.000 0.293 40 Y C 2.006 177.935 175.900 0.048 0.000 1.123 40 Y CA 1.870 59.967 58.100 -0.005 0.000 1.201 40 Y CB -0.259 38.160 38.460 -0.068 0.000 1.011 40 Y HN 0.409 nan 8.280 nan 0.000 0.545 41 Q N -0.400 119.343 119.800 -0.094 0.000 2.472 41 Q HA -0.009 4.331 4.340 0.000 0.000 0.208 41 Q C 1.396 177.357 176.000 -0.066 0.000 0.958 41 Q CA 0.406 56.122 55.803 -0.146 0.000 0.932 41 Q CB 0.263 28.978 28.738 -0.038 0.000 1.007 41 Q HN 0.472 nan 8.270 nan 0.000 0.508 42 I N -0.569 119.987 120.570 -0.023 0.000 2.927 42 I HA -0.098 4.072 4.170 0.000 0.000 0.268 42 I C 1.869 177.986 176.117 0.001 0.000 1.153 42 I CA 0.588 61.888 61.300 -0.001 0.000 1.459 42 I CB -0.563 37.446 38.000 0.014 0.000 1.149 42 I HN 0.231 nan 8.210 nan 0.000 0.443 43 L N -0.014 121.223 121.223 0.023 0.000 2.102 43 L HA -0.034 4.307 4.340 0.000 0.000 0.202 43 L C 2.313 179.202 176.870 0.031 0.000 1.076 43 L CA 1.759 56.627 54.840 0.046 0.000 0.761 43 L CB -0.831 41.298 42.059 0.117 0.000 0.921 43 L HN 0.042 nan 8.230 nan 0.000 0.444 44 Y N -0.338 119.853 120.300 -0.182 0.000 2.571 44 Y HA 0.007 4.557 4.550 0.000 0.000 0.294 44 Y C 2.585 178.388 175.900 -0.162 0.000 1.141 44 Y CA 0.910 58.886 58.100 -0.208 0.000 1.308 44 Y CB -0.096 38.113 38.460 -0.418 0.000 1.002 44 Y HN 0.144 nan 8.280 nan 0.000 0.551 45 R N -1.143 119.330 120.500 -0.045 0.000 2.254 45 R HA 0.165 4.505 4.340 0.000 0.000 0.195 45 R C 1.875 178.155 176.300 -0.032 0.000 0.957 45 R CA 0.646 56.724 56.100 -0.037 0.000 1.024 45 R CB 0.117 30.401 30.300 -0.026 0.000 0.952 45 R HN 0.178 nan 8.270 nan 0.000 0.484 46 A N -0.065 122.727 122.820 -0.047 0.000 2.218 46 A HA 0.062 4.382 4.320 0.000 0.000 0.209 46 A C 1.678 179.210 177.584 -0.087 0.000 1.168 46 A CA 0.340 52.347 52.037 -0.049 0.000 0.804 46 A CB 0.374 19.346 19.000 -0.046 0.000 0.834 46 A HN 0.105 nan 8.150 nan 0.000 0.482 47 V N -0.777 119.055 119.914 -0.136 0.000 2.949 47 V HA -0.021 4.100 4.120 0.000 0.000 0.245 47 V C 2.309 178.326 176.094 -0.129 0.000 1.086 47 V CA 1.887 64.071 62.300 -0.194 0.000 1.097 47 V CB 0.222 31.809 31.823 -0.393 0.000 0.762 47 V HN 0.507 nan 8.190 nan 0.000 0.470 48 K N 0.370 120.715 120.400 -0.091 0.000 2.167 48 K HA -0.005 4.315 4.320 0.000 0.000 0.203 48 K C 1.954 178.543 176.600 -0.018 0.000 1.052 48 K CA 1.149 57.411 56.287 -0.041 0.000 0.956 48 K CB 0.048 32.536 32.500 -0.020 0.000 0.735 48 K HN 0.106 nan 8.250 nan 0.000 0.451 49 K N -0.076 120.317 120.400 -0.012 0.000 2.379 49 K HA 0.079 4.399 4.320 0.000 0.000 0.194 49 K C 1.513 178.118 176.600 0.009 0.000 1.031 49 K CA 0.318 56.614 56.287 0.016 0.000 1.037 49 K CB 0.212 32.743 32.500 0.051 0.000 0.824 49 K HN 0.140 nan 8.250 nan 0.000 0.516 50 I N 2.223 122.781 120.570 -0.020 0.000 3.030 50 I HA -0.168 4.002 4.170 0.000 0.000 0.270 50 I C 2.242 178.346 176.117 -0.023 0.000 1.211 50 I CA 0.855 62.138 61.300 -0.029 0.000 1.479 50 I CB 0.024 37.990 38.000 -0.056 0.000 1.105 50 I HN 0.148 nan 8.210 nan 0.000 0.447 51 Q N -0.311 119.477 119.800 -0.020 0.000 2.364 51 Q HA -0.257 4.083 4.340 0.000 0.000 0.209 51 Q C 1.920 177.919 176.000 -0.002 0.000 0.977 51 Q CA 1.463 57.259 55.803 -0.012 0.000 0.885 51 Q CB -0.499 28.235 28.738 -0.008 0.000 0.941 51 Q HN 0.631 nan 8.270 nan 0.000 0.464 52 Q N 0.473 120.275 119.800 0.003 0.000 2.297 52 Q HA -0.028 4.312 4.340 0.000 0.000 0.203 52 Q C 1.195 177.200 176.000 0.009 0.000 0.931 52 Q CA 0.583 56.392 55.803 0.009 0.000 0.885 52 Q CB 0.405 29.153 28.738 0.016 0.000 0.991 52 Q HN 0.194 nan 8.270 nan 0.000 0.498 53 K N -0.295 120.110 120.400 0.007 0.000 2.228 53 K HA 0.056 4.376 4.320 0.000 0.000 0.202 53 K C 0.872 177.470 176.600 -0.005 0.000 1.051 53 K CA 0.716 57.005 56.287 0.004 0.000 0.960 53 K CB 0.271 32.771 32.500 0.001 0.000 0.743 53 K HN 0.033 nan 8.250 nan 0.000 0.458 54 T N -1.202 113.347 114.554 -0.009 0.000 2.841 54 T HA 0.242 4.592 4.350 0.000 0.000 0.276 54 T C 0.175 174.870 174.700 -0.007 0.000 1.003 54 T CA -0.699 61.394 62.100 -0.012 0.000 0.995 54 T CB 1.106 69.962 68.868 -0.021 0.000 1.260 54 T HN -0.138 nan 8.240 nan 0.000 0.581 55 E N 0.253 120.449 120.200 -0.007 0.000 2.288 55 E HA 0.166 4.517 4.350 0.000 0.000 0.200 55 E C 1.078 177.678 176.600 -0.001 0.000 0.880 55 E CA 0.300 56.699 56.400 -0.003 0.000 0.971 55 E CB -0.361 29.338 29.700 -0.001 0.000 0.954 55 E HN 0.609 nan 8.360 nan 0.000 0.489 56 T N 1.061 115.613 114.554 -0.003 0.000 2.729 56 T HA 0.097 4.447 4.350 0.000 0.000 0.298 56 T C 0.510 175.210 174.700 -0.001 0.000 1.013 56 T CA -0.527 61.573 62.100 0.000 0.000 0.957 56 T CB 0.179 69.046 68.868 -0.002 0.000 1.130 56 T HN -0.086 nan 8.240 nan 0.000 0.526 57 N N 2.037 120.743 118.700 0.011 0.000 2.407 57 N HA 0.047 4.787 4.740 0.000 0.000 0.250 57 N C -1.852 173.632 175.510 -0.044 0.000 1.236 57 N CA -0.759 52.304 53.050 0.020 0.000 0.879 57 N CB 0.975 39.503 38.487 0.069 0.000 1.088 57 N HN 0.459 nan 8.380 nan 0.000 0.450 58 P HA -0.045 nan 4.420 nan 0.000 0.223 58 P C 1.388 178.531 177.300 -0.263 0.000 1.144 58 P CA 0.682 63.673 63.100 -0.182 0.000 0.783 58 P CB 0.360 31.925 31.700 -0.224 0.000 0.771 59 L N -1.714 119.322 121.223 -0.312 0.000 2.249 59 L HA -0.020 4.320 4.340 0.000 0.000 0.207 59 L C 2.302 179.089 176.870 -0.139 0.000 1.090 59 L CA 1.031 55.697 54.840 -0.290 0.000 0.802 59 L CB -0.383 41.482 42.059 -0.323 0.000 0.947 59 L HN -0.004 nan 8.230 nan 0.000 0.453 60 S N -1.035 114.610 115.700 -0.092 0.000 2.357 60 S HA -0.153 4.317 4.470 0.000 0.000 0.221 60 S C 1.810 176.378 174.600 -0.053 0.000 1.031 60 S CA 1.270 59.440 58.200 -0.052 0.000 0.982 60 S CB -0.015 63.170 63.200 -0.026 0.000 0.853 60 S HN 0.283 nan 8.310 nan 0.000 0.458 61 V N 1.698 121.575 119.914 -0.062 0.000 2.913 61 V HA 0.004 4.124 4.120 0.000 0.000 0.260 61 V C 2.048 178.104 176.094 -0.063 0.000 1.098 61 V CA 1.442 63.708 62.300 -0.055 0.000 1.121 61 V CB -0.240 31.550 31.823 -0.054 0.000 0.714 61 V HN 0.557 nan 8.190 nan 0.000 0.487 62 L N 0.117 121.292 121.223 -0.081 0.000 2.095 62 L HA 0.032 4.372 4.340 0.000 0.000 0.204 62 L C 2.488 179.323 176.870 -0.059 0.000 1.080 62 L CA 1.958 56.750 54.840 -0.080 0.000 0.759 62 L CB -0.678 41.315 42.059 -0.110 0.000 0.914 62 L HN 0.183 nan 8.230 nan 0.000 0.439 63 R N -1.416 119.051 120.500 -0.055 0.000 2.127 63 R HA -0.027 4.313 4.340 0.000 0.000 0.217 63 R C 2.030 178.314 176.300 -0.028 0.000 1.074 63 R CA 0.645 56.722 56.100 -0.039 0.000 0.991 63 R CB 0.080 30.359 30.300 -0.035 0.000 0.895 63 R HN 0.424 nan 8.270 nan 0.000 0.450 64 Q N -0.749 119.034 119.800 -0.029 0.000 2.378 64 Q HA 0.012 4.352 4.340 0.000 0.000 0.205 64 Q C 1.493 177.481 176.000 -0.020 0.000 0.954 64 Q CA 1.136 56.926 55.803 -0.021 0.000 0.901 64 Q CB 0.610 29.335 28.738 -0.021 0.000 0.981 64 Q HN 0.339 nan 8.270 nan 0.000 0.483 65 A N 0.897 123.701 122.820 -0.025 0.000 1.973 65 A HA 0.031 4.351 4.320 0.000 0.000 0.210 65 A C 1.917 179.492 177.584 -0.015 0.000 1.200 65 A CA 0.238 52.261 52.037 -0.023 0.000 0.707 65 A CB -0.322 18.659 19.000 -0.032 0.000 0.862 65 A HN 0.386 nan 8.150 nan 0.000 0.461 66 I N -3.853 116.707 120.570 -0.017 0.000 3.176 66 I HA 0.001 4.171 4.170 0.000 0.000 0.275 66 I C 1.685 177.804 176.117 0.003 0.000 1.298 66 I CA 0.595 61.891 61.300 -0.007 0.000 1.445 66 I CB -0.221 37.768 38.000 -0.019 0.000 1.075 66 I HN -0.037 nan 8.210 nan 0.000 0.482 67 R N 1.828 122.328 120.500 -0.000 0.000 2.235 67 R HA 0.089 4.429 4.340 0.000 0.000 0.213 67 R C 2.020 178.327 176.300 0.012 0.000 1.059 67 R CA 1.042 57.146 56.100 0.006 0.000 0.997 67 R CB -0.520 29.781 30.300 0.002 0.000 0.884 67 R HN 0.579 nan 8.270 nan 0.000 0.462 68 G N -0.624 108.181 108.800 0.008 0.000 3.088 68 G HA2 0.079 4.039 3.960 0.000 0.000 0.217 68 G HA3 0.079 4.039 3.960 0.000 0.000 0.217 68 G C 1.038 175.953 174.900 0.025 0.000 1.159 68 G CA -0.071 45.031 45.100 0.003 0.000 0.760 68 G HN 0.135 nan 8.290 nan 0.000 0.550 69 V N 0.049 119.996 119.914 0.055 0.000 3.635 69 V HA 0.119 4.239 4.120 0.000 0.000 0.266 69 V C 1.095 177.290 176.094 0.168 0.000 1.316 69 V CA 0.439 62.814 62.300 0.125 0.000 1.060 69 V CB 0.360 32.251 31.823 0.113 0.000 0.820 69 V HN 0.108 nan 8.190 nan 0.000 0.447 70 T N 5.030 119.638 114.554 0.091 0.000 2.752 70 T HA 0.261 4.611 4.350 0.000 0.000 0.295 70 T C -2.077 172.703 174.700 0.135 0.000 0.923 70 T CA -0.447 61.697 62.100 0.074 0.000 1.112 70 T CB 1.114 69.999 68.868 0.029 0.000 0.884 70 T HN 0.296 nan 8.240 nan 0.000 0.525 71 P HA 0.402 nan 4.420 nan 0.000 0.278 71 P C -0.123 177.286 177.300 0.181 0.000 1.258 71 P CA -0.463 62.803 63.100 0.276 0.000 0.811 71 P CB 1.476 33.395 31.700 0.364 0.000 1.063 72 D N -0.286 120.233 120.400 0.199 0.000 2.470 72 D HA 0.223 4.863 4.640 0.000 0.000 0.238 72 D C 0.378 176.690 176.300 0.020 0.000 1.054 72 D CA 0.563 54.621 54.000 0.096 0.000 0.896 72 D CB 1.181 42.050 40.800 0.115 0.000 1.118 72 D HN 0.271 nan 8.370 nan 0.000 0.497 73 I N 0.580 121.129 120.570 -0.035 0.000 2.644 73 I HA 0.504 4.674 4.170 0.000 0.000 0.291 73 I C -1.929 174.148 176.117 -0.066 0.000 1.180 73 I CA -0.543 60.707 61.300 -0.083 0.000 1.040 73 I CB 1.883 39.793 38.000 -0.150 0.000 1.255 73 I HN -0.149 nan 8.210 nan 0.000 0.422 74 A N 6.131 128.940 122.820 -0.018 0.000 2.479 74 A HA 0.844 5.165 4.320 0.000 0.000 0.296 74 A C -1.512 176.065 177.584 -0.011 0.000 1.121 74 A CA -0.582 51.465 52.037 0.017 0.000 0.743 74 A CB 1.894 20.948 19.000 0.090 0.000 1.323 74 A HN 0.409 nan 8.150 nan 0.000 0.415 75 V N 1.285 121.194 119.914 -0.008 0.000 2.481 75 V HA 0.424 4.544 4.120 0.000 0.000 0.286 75 V C 0.080 176.166 176.094 -0.014 0.000 1.042 75 V CA -0.281 62.000 62.300 -0.031 0.000 0.928 75 V CB 1.114 32.904 31.823 -0.055 0.000 0.986 75 V HN 0.827 nan 8.190 nan 0.000 0.462 76 K N 2.441 122.828 120.400 -0.022 0.000 2.375 76 K HA 0.769 5.089 4.320 0.000 0.000 0.249 76 K C -0.630 175.958 176.600 -0.020 0.000 0.942 76 K CA -0.700 55.580 56.287 -0.012 0.000 0.806 76 K CB 2.375 34.873 32.500 -0.004 0.000 1.227 76 K HN 0.757 nan 8.250 nan 0.000 0.430 77 A N 3.612 126.424 122.820 -0.014 0.000 2.316 77 A HA 0.354 4.674 4.320 0.000 0.000 0.311 77 A C -0.493 177.088 177.584 -0.005 0.000 1.339 77 A CA -0.454 51.574 52.037 -0.015 0.000 0.960 77 A CB 0.111 19.102 19.000 -0.014 0.000 1.152 77 A HN 0.482 nan 8.150 nan 0.000 0.547 78 R N 2.204 122.707 120.500 0.004 0.000 2.561 78 R HA 0.441 4.781 4.340 0.000 0.000 0.297 78 R C -0.635 175.660 176.300 -0.008 0.000 0.969 78 R CA -0.627 55.476 56.100 0.004 0.000 0.879 78 R CB 2.031 32.342 30.300 0.019 0.000 1.178 78 R HN 0.791 nan 8.270 nan 0.000 0.445 79 R N 1.807 122.285 120.500 -0.036 0.000 2.532 79 R HA 0.579 4.919 4.340 0.000 0.000 0.295 79 R C -1.337 174.894 176.300 -0.115 0.000 0.968 79 R CA -0.586 55.466 56.100 -0.080 0.000 0.916 79 R CB 1.740 32.010 30.300 -0.050 0.000 1.124 79 R HN 0.373 nan 8.270 nan 0.000 0.463 80 V N 4.084 123.870 119.914 -0.214 0.000 2.653 80 V HA 0.453 4.573 4.120 0.000 0.000 0.298 80 V C 0.355 176.335 176.094 -0.189 0.000 1.097 80 V CA 0.830 63.020 62.300 -0.183 0.000 0.908 80 V CB 1.320 33.048 31.823 -0.158 0.000 1.024 80 V HN 1.038 nan 8.190 nan 0.000 0.435 81 G N 4.468 113.212 108.800 -0.094 0.000 2.284 81 G HA2 0.026 3.986 3.960 0.000 0.000 0.247 81 G HA3 0.026 3.986 3.960 0.000 0.000 0.247 81 G C 1.488 176.366 174.900 -0.037 0.000 1.012 81 G CA 1.147 46.214 45.100 -0.055 0.000 0.618 81 G HN 2.398 nan 8.290 nan 0.000 0.521 82 G N -1.540 107.230 108.800 -0.049 0.000 3.514 82 G HA2 0.331 4.291 3.960 0.000 0.000 0.197 82 G HA3 0.331 4.291 3.960 0.000 0.000 0.197 82 G C 0.510 175.403 174.900 -0.012 0.000 1.098 82 G CA 0.955 46.043 45.100 -0.021 0.000 0.884 82 G HN 2.197 nan 8.290 nan 0.000 0.433 83 S N 1.156 116.852 115.700 -0.006 0.000 2.554 83 S HA 0.597 5.067 4.470 0.000 0.000 0.278 83 S C -0.070 174.547 174.600 0.028 0.000 1.242 83 S CA 0.227 58.456 58.200 0.050 0.000 1.051 83 S CB 1.682 64.972 63.200 0.150 0.000 0.986 83 S HN 0.483 nan 8.310 nan 0.000 0.502 84 T N 3.605 118.196 114.554 0.062 0.000 2.738 84 T HA 0.179 4.529 4.350 0.000 0.000 0.294 84 T C -0.064 174.719 174.700 0.139 0.000 0.914 84 T CA -0.042 62.087 62.100 0.049 0.000 1.052 84 T CB -0.536 68.342 68.868 0.017 0.000 0.897 84 T HN 0.645 nan 8.240 nan 0.000 0.522 85 H N 2.659 121.722 119.070 -0.012 0.000 2.646 85 H HA 0.123 4.679 4.556 0.000 0.000 0.325 85 H C 0.532 175.731 175.328 -0.215 0.000 1.075 85 H CA -0.805 55.201 56.048 -0.070 0.000 1.421 85 H CB 0.884 30.716 29.762 0.117 0.000 1.461 85 H HN 0.359 nan 8.280 nan 0.000 0.525 86 Q N 3.235 122.789 119.800 -0.411 0.000 3.135 86 Q HA 0.077 4.417 4.340 0.000 0.000 0.344 86 Q C -0.256 175.525 176.000 -0.365 0.000 1.321 86 Q CA -0.271 55.311 55.803 -0.369 0.000 1.050 86 Q CB 0.423 28.911 28.738 -0.417 0.000 1.498 86 Q HN 0.324 nan 8.270 nan 0.000 0.503 87 V N 3.063 122.888 119.914 -0.148 0.000 2.470 87 V HA 0.194 4.314 4.120 0.000 0.000 0.276 87 V C -2.402 173.670 176.094 -0.037 0.000 1.040 87 V CA -1.541 60.745 62.300 -0.024 0.000 1.008 87 V CB 0.994 32.875 31.823 0.096 0.000 0.990 87 V HN 0.285 nan 8.190 nan 0.000 0.477 88 P HA 0.474 nan 4.420 nan 0.000 0.293 88 P C -0.963 176.303 177.300 -0.056 0.000 1.313 88 P CA -0.277 62.788 63.100 -0.058 0.000 0.787 88 P CB 0.894 32.546 31.700 -0.081 0.000 0.910 89 I N 3.025 123.570 120.570 -0.042 0.000 2.392 89 I HA 0.205 4.375 4.170 0.000 0.000 0.295 89 I C 0.902 176.994 176.117 -0.042 0.000 0.985 89 I CA -0.834 60.444 61.300 -0.037 0.000 1.221 89 I CB 0.909 38.899 38.000 -0.017 0.000 1.366 89 I HN 0.330 nan 8.210 nan 0.000 0.467 90 E N 6.805 126.977 120.200 -0.047 0.000 2.299 90 E HA 0.117 4.467 4.350 0.000 0.000 0.272 90 E C -0.667 175.924 176.600 -0.016 0.000 1.043 90 E CA -0.206 56.172 56.400 -0.037 0.000 0.895 90 E CB 0.697 30.374 29.700 -0.038 0.000 1.011 90 E HN 0.253 nan 8.360 nan 0.000 0.432 91 I N 3.040 123.606 120.570 -0.007 0.000 2.474 91 I HA 0.218 4.388 4.170 0.000 0.000 0.287 91 I C 1.261 177.379 176.117 0.002 0.000 1.048 91 I CA -0.187 61.113 61.300 -0.000 0.000 1.383 91 I CB 0.588 38.593 38.000 0.008 0.000 1.412 91 I HN 0.686 nan 8.210 nan 0.000 0.531 92 G N 3.001 111.799 108.800 -0.003 0.000 2.494 92 G HA2 0.178 4.138 3.960 0.000 0.000 0.270 92 G HA3 0.178 4.138 3.960 0.000 0.000 0.270 92 G C 0.736 175.634 174.900 -0.004 0.000 1.423 92 G CA -0.117 44.982 45.100 -0.001 0.000 1.055 92 G HN 0.585 nan 8.290 nan 0.000 0.536 93 S N -2.221 113.477 115.700 -0.004 0.000 2.478 93 S HA -0.065 4.405 4.470 0.000 0.000 0.222 93 S C 2.244 176.833 174.600 -0.017 0.000 1.008 93 S CA 1.590 59.785 58.200 -0.008 0.000 0.928 93 S CB -0.305 62.894 63.200 -0.002 0.000 0.781 93 S HN 0.622 nan 8.310 nan 0.000 0.518 94 T N 0.477 115.020 114.554 -0.018 0.000 2.937 94 T HA 0.101 4.451 4.350 0.000 0.000 0.260 94 T C 1.647 176.325 174.700 -0.037 0.000 1.051 94 T CA 0.959 63.045 62.100 -0.024 0.000 1.141 94 T CB -0.095 68.762 68.868 -0.018 0.000 0.879 94 T HN 0.486 nan 8.240 nan 0.000 0.459 95 Q N -0.556 119.221 119.800 -0.040 0.000 2.391 95 Q HA 0.246 4.586 4.340 0.000 0.000 0.211 95 Q C 2.424 178.374 176.000 -0.082 0.000 0.908 95 Q CA 0.566 56.334 55.803 -0.058 0.000 0.920 95 Q CB 0.106 28.818 28.738 -0.044 0.000 1.056 95 Q HN 0.559 nan 8.270 nan 0.000 0.523 96 G N 1.146 109.909 108.800 -0.061 0.000 2.421 96 G HA2 -0.222 3.738 3.960 0.000 0.000 0.217 96 G HA3 -0.222 3.738 3.960 0.000 0.000 0.217 96 G C 1.515 176.361 174.900 -0.091 0.000 1.143 96 G CA 0.541 45.601 45.100 -0.066 0.000 0.784 96 G HN 0.061 nan 8.290 nan 0.000 0.541 97 K N 0.706 121.060 120.400 -0.076 0.000 2.305 97 K HA 0.331 4.652 4.320 0.000 0.000 0.199 97 K C 2.436 178.971 176.600 -0.109 0.000 1.047 97 K CA 1.000 57.242 56.287 -0.076 0.000 0.976 97 K CB -0.169 32.301 32.500 -0.049 0.000 0.765 97 K HN 0.152 nan 8.250 nan 0.000 0.474 98 A N -0.112 122.633 122.820 -0.126 0.000 1.975 98 A HA 0.081 4.401 4.320 0.000 0.000 0.215 98 A C 1.852 179.286 177.584 -0.249 0.000 1.170 98 A CA 0.671 52.619 52.037 -0.148 0.000 0.656 98 A CB -0.275 18.656 19.000 -0.114 0.000 0.821 98 A HN 0.261 nan 8.150 nan 0.000 0.449 99 L N -0.953 120.066 121.223 -0.340 0.000 2.418 99 L HA 0.002 4.342 4.340 0.000 0.000 0.218 99 L C 2.805 179.148 176.870 -0.878 0.000 1.125 99 L CA 0.651 55.090 54.840 -0.669 0.000 0.835 99 L CB -0.166 41.494 42.059 -0.665 0.000 0.953 99 L HN 0.421 nan 8.230 nan 0.000 0.454 100 A N 0.734 123.293 122.820 -0.436 0.000 1.970 100 A HA -0.088 4.232 4.320 0.000 0.000 0.216 100 A C 2.037 179.525 177.584 -0.159 0.000 1.170 100 A CA 1.147 53.045 52.037 -0.232 0.000 0.645 100 A CB -0.474 18.467 19.000 -0.099 0.000 0.816 100 A HN 0.519 nan 8.150 nan 0.000 0.447 101 I N -4.201 116.263 120.570 -0.176 0.000 3.684 101 I HA 0.115 4.286 4.170 0.000 0.000 0.304 101 I C 1.884 177.935 176.117 -0.110 0.000 1.278 101 I CA 0.395 61.631 61.300 -0.107 0.000 1.272 101 I CB -0.095 37.856 38.000 -0.082 0.000 1.029 101 I HN 0.070 nan 8.210 nan 0.000 0.458 102 R N 0.282 120.649 120.500 -0.222 0.000 2.140 102 R HA 0.055 4.395 4.340 0.000 0.000 0.213 102 R C 1.428 177.731 176.300 0.004 0.000 1.059 102 R CA 0.921 56.914 56.100 -0.178 0.000 1.000 102 R CB -0.108 29.989 30.300 -0.339 0.000 0.910 102 R HN 0.448 nan 8.270 nan 0.000 0.455 103 W N 0.167 121.463 121.300 -0.006 0.000 3.003 103 W HA 0.169 4.830 4.660 0.000 0.000 0.257 103 W C 1.486 177.996 176.519 -0.015 0.000 1.308 103 W CA -0.173 57.167 57.345 -0.009 0.000 1.529 103 W CB -0.312 29.143 29.460 -0.008 0.000 1.115 103 W HN 0.076 nan 8.180 nan 0.000 0.659 104 L N -0.357 120.959 121.223 0.155 0.000 2.477 104 L HA 0.104 4.444 4.340 0.000 0.000 0.220 104 L C 2.130 179.029 176.870 0.048 0.000 1.106 104 L CA 0.305 55.192 54.840 0.078 0.000 0.851 104 L CB -0.010 42.072 42.059 0.037 0.000 0.994 104 L HN -0.149 nan 8.230 nan 0.000 0.462 105 L N -1.293 119.961 121.223 0.051 0.000 2.102 105 L HA 0.039 4.379 4.340 0.000 0.000 0.202 105 L C 2.251 179.152 176.870 0.051 0.000 1.076 105 L CA 1.344 56.205 54.840 0.036 0.000 0.761 105 L CB -0.445 41.628 42.059 0.024 0.000 0.921 105 L HN 0.298 nan 8.230 nan 0.000 0.444 106 G N -0.879 107.970 108.800 0.082 0.000 2.408 106 G HA2 -0.227 3.733 3.960 0.000 0.000 0.217 106 G HA3 -0.227 3.733 3.960 0.000 0.000 0.217 106 G C 1.568 176.502 174.900 0.057 0.000 1.150 106 G CA 0.634 45.782 45.100 0.080 0.000 0.776 106 G HN 0.517 nan 8.290 nan 0.000 0.542 107 A N 0.782 123.638 122.820 0.060 0.000 2.066 107 A HA 0.433 4.753 4.320 0.000 0.000 0.218 107 A C 2.646 180.238 177.584 0.013 0.000 1.157 107 A CA 1.848 53.904 52.037 0.031 0.000 0.670 107 A CB -0.375 18.644 19.000 0.032 0.000 0.804 107 A HN 0.616 nan 8.150 nan 0.000 0.453 108 A N -0.197 122.632 122.820 0.015 0.000 1.930 108 A HA -0.005 4.315 4.320 0.000 0.000 0.215 108 A C 2.199 179.792 177.584 0.015 0.000 1.176 108 A CA 1.022 53.061 52.037 0.003 0.000 0.632 108 A CB -0.272 18.729 19.000 0.001 0.000 0.819 108 A HN 0.494 nan 8.150 nan 0.000 0.445 109 R N -0.424 120.091 120.500 0.024 0.000 2.161 109 R HA 0.066 4.406 4.340 0.000 0.000 0.213 109 R C 0.415 176.731 176.300 0.026 0.000 1.055 109 R CA 0.587 56.704 56.100 0.028 0.000 0.996 109 R CB 0.024 30.344 30.300 0.033 0.000 0.901 109 R HN 0.114 nan 8.270 nan 0.000 0.456 110 K N 1.282 121.696 120.400 0.023 0.000 2.862 110 K HA 0.091 4.411 4.320 0.000 0.000 0.229 110 K C -0.074 176.534 176.600 0.014 0.000 1.107 110 K CA 0.104 56.402 56.287 0.018 0.000 1.222 110 K CB 0.281 32.790 32.500 0.015 0.000 1.067 110 K HN 0.030 nan 8.250 nan 0.000 0.464 111 R N 1.739 122.250 120.500 0.019 0.000 2.818 111 R HA 0.135 4.475 4.340 0.000 0.000 0.258 111 R C -2.577 173.745 176.300 0.036 0.000 1.797 111 R CA -0.967 55.145 56.100 0.021 0.000 1.532 111 R CB 0.938 31.244 30.300 0.010 0.000 1.413 111 R HN -0.121 nan 8.270 nan 0.000 0.622 112 P HA 0.126 nan 4.420 nan 0.000 0.249 112 P C 0.049 177.378 177.300 0.049 0.000 1.737 112 P CA 0.180 63.304 63.100 0.039 0.000 1.128 112 P CB 1.137 32.855 31.700 0.029 0.000 1.942 113 G N 2.946 111.789 108.800 0.072 0.000 2.571 113 G HA2 0.099 4.059 3.960 0.000 0.000 0.225 113 G HA3 0.099 4.059 3.960 0.000 0.000 0.225 113 G C 0.998 175.943 174.900 0.075 0.000 1.731 113 G CA 0.115 45.268 45.100 0.089 0.000 0.858 113 G HN 0.204 nan 8.290 nan 0.000 0.611 114 R N 0.135 120.701 120.500 0.109 0.000 2.328 114 R HA 0.374 4.714 4.340 0.000 0.000 0.114 114 R C -0.204 176.141 176.300 0.076 0.000 1.543 114 R CA -0.479 55.660 56.100 0.065 0.000 1.352 114 R CB -1.138 29.169 30.300 0.011 0.000 1.142 114 R HN 0.274 nan 8.270 nan 0.000 0.443 115 N N 0.138 118.891 118.700 0.088 0.000 2.476 115 N HA 0.196 4.936 4.740 0.000 0.000 0.276 115 N C 0.872 176.443 175.510 0.103 0.000 1.204 115 N CA -0.422 52.675 53.050 0.078 0.000 0.974 115 N CB 0.696 39.217 38.487 0.056 0.000 1.204 115 N HN 0.127 nan 8.380 nan 0.000 0.543 116 M N 0.515 120.157 119.600 0.070 0.000 2.632 116 M HA 0.014 4.494 4.480 0.000 0.000 0.256 116 M C 1.260 177.593 176.300 0.056 0.000 1.080 116 M CA 0.620 55.954 55.300 0.057 0.000 1.084 116 M CB -1.295 31.328 32.600 0.038 0.000 1.439 116 M HN 0.732 nan 8.290 nan 0.000 0.509 117 A N -1.346 121.521 122.820 0.079 0.000 2.072 117 A HA -0.068 4.252 4.320 0.000 0.000 0.216 117 A C 1.851 179.516 177.584 0.135 0.000 1.156 117 A CA 0.638 52.722 52.037 0.078 0.000 0.701 117 A CB -0.431 18.610 19.000 0.069 0.000 0.816 117 A HN 0.403 nan 8.150 nan 0.000 0.458 118 F N 0.126 120.071 119.950 -0.009 0.000 2.505 118 F HA 0.243 4.770 4.527 0.000 0.000 0.289 118 F C 1.819 177.615 175.800 -0.006 0.000 1.101 118 F CA 0.776 58.771 58.000 -0.008 0.000 1.446 118 F CB 0.128 39.124 39.000 -0.006 0.000 1.123 118 F HN 0.035 nan 8.300 nan 0.000 0.564 119 K N -0.148 120.253 120.400 0.001 0.000 2.148 119 K HA -0.102 4.218 4.320 0.000 0.000 0.204 119 K C 1.762 178.299 176.600 -0.104 0.000 1.050 119 K CA 1.335 57.579 56.287 -0.072 0.000 0.942 119 K CB -0.217 32.291 32.500 0.013 0.000 0.724 119 K HN 0.240 nan 8.250 nan 0.000 0.446 120 L N 0.130 121.311 121.223 -0.071 0.000 2.307 120 L HA 0.047 4.387 4.340 0.000 0.000 0.211 120 L C 2.167 178.978 176.870 -0.098 0.000 1.099 120 L CA 1.152 55.953 54.840 -0.064 0.000 0.816 120 L CB -0.028 42.013 42.059 -0.031 0.000 0.952 120 L HN -0.041 nan 8.230 nan 0.000 0.455 121 S N -1.540 114.081 115.700 -0.131 0.000 2.436 121 S HA -0.098 4.372 4.470 0.000 0.000 0.228 121 S C 2.143 176.606 174.600 -0.228 0.000 1.014 121 S CA 1.142 59.254 58.200 -0.146 0.000 0.950 121 S CB -0.198 62.945 63.200 -0.095 0.000 0.784 121 S HN 0.719 nan 8.310 nan 0.000 0.504 122 S N 0.947 116.433 115.700 -0.357 0.000 2.377 122 S HA 0.120 4.590 4.470 0.000 0.000 0.223 122 S C 1.456 175.936 174.600 -0.200 0.000 1.030 122 S CA 0.408 58.384 58.200 -0.373 0.000 0.970 122 S CB -0.480 62.392 63.200 -0.547 0.000 0.830 122 S HN 0.412 nan 8.310 nan 0.000 0.473 123 E N 0.779 120.887 120.200 -0.154 0.000 2.511 123 E HA 0.176 4.526 4.350 0.000 0.000 0.196 123 E C 1.423 177.982 176.600 -0.068 0.000 1.066 123 E CA 0.068 56.414 56.400 -0.089 0.000 0.871 123 E CB -0.114 29.550 29.700 -0.060 0.000 0.863 123 E HN 0.414 nan 8.360 nan 0.000 0.520 124 L N 0.108 121.280 121.223 -0.084 0.000 2.253 124 L HA -0.062 4.278 4.340 0.000 0.000 0.205 124 L C 2.063 178.896 176.870 -0.061 0.000 1.078 124 L CA 0.747 55.547 54.840 -0.068 0.000 0.805 124 L CB 0.204 42.217 42.059 -0.076 0.000 0.963 124 L HN -0.011 nan 8.230 nan 0.000 0.459 125 V N -5.291 114.581 119.914 -0.071 0.000 3.590 125 V HA 0.130 4.250 4.120 0.000 0.000 0.265 125 V C 1.434 177.498 176.094 -0.051 0.000 1.239 125 V CA 0.689 62.954 62.300 -0.057 0.000 1.117 125 V CB -0.418 31.371 31.823 -0.057 0.000 0.818 125 V HN 0.164 nan 8.190 nan 0.000 0.451 126 D N 1.650 122.015 120.400 -0.058 0.000 2.347 126 D HA 0.204 4.844 4.640 0.000 0.000 0.215 126 D C 2.042 178.321 176.300 -0.035 0.000 0.976 126 D CA 1.258 55.229 54.000 -0.048 0.000 0.884 126 D CB 0.183 40.949 40.800 -0.057 0.000 0.915 126 D HN 0.549 nan 8.370 nan 0.000 0.526 127 A N 0.051 122.852 122.820 -0.031 0.000 2.132 127 A HA 0.337 4.657 4.320 0.000 0.000 0.213 127 A C 2.084 179.655 177.584 -0.021 0.000 1.154 127 A CA 1.032 53.056 52.037 -0.021 0.000 0.753 127 A CB -0.047 18.945 19.000 -0.013 0.000 0.826 127 A HN 0.193 nan 8.150 nan 0.000 0.469 128 A N 0.988 123.793 122.820 -0.025 0.000 1.943 128 A HA 0.015 4.336 4.320 0.000 0.000 0.213 128 A C 2.027 179.598 177.584 -0.021 0.000 1.181 128 A CA 1.383 53.407 52.037 -0.022 0.000 0.653 128 A CB -0.215 18.771 19.000 -0.024 0.000 0.833 128 A HN 0.602 nan 8.150 nan 0.000 0.451 129 K N -2.154 118.232 120.400 -0.022 0.000 2.242 129 K HA 0.380 4.700 4.320 0.000 0.000 0.200 129 K C 0.763 177.350 176.600 -0.021 0.000 1.050 129 K CA 0.763 57.038 56.287 -0.020 0.000 0.981 129 K CB -0.041 32.447 32.500 -0.019 0.000 0.795 129 K HN 0.892 nan 8.250 nan 0.000 0.477 130 G N 0.789 109.574 108.800 -0.024 0.000 2.953 130 G HA2 -0.082 3.878 3.960 0.000 0.000 0.203 130 G HA3 -0.082 3.878 3.960 0.000 0.000 0.203 130 G C -0.714 174.170 174.900 -0.026 0.000 1.094 130 G CA -0.207 44.878 45.100 -0.026 0.000 1.016 130 G HN 0.262 nan 8.290 nan 0.000 0.535 131 S N -1.143 114.540 115.700 -0.028 0.000 2.607 131 S HA 1.037 5.507 4.470 0.000 0.000 0.273 131 S C 0.456 175.038 174.600 -0.031 0.000 1.148 131 S CA 0.598 58.781 58.200 -0.029 0.000 0.833 131 S CB 1.984 65.168 63.200 -0.027 0.000 1.130 131 S HN 2.408 nan 8.310 nan 0.000 0.470 132 G N 1.148 109.930 108.800 -0.031 0.000 2.746 132 G HA2 -0.128 3.833 3.960 0.000 0.000 0.685 132 G HA3 -0.128 3.833 3.960 0.000 0.000 0.685 132 G C -0.263 174.619 174.900 -0.030 0.000 1.350 132 G CA 0.124 45.206 45.100 -0.031 0.000 0.837 132 G HN 0.774 nan 8.290 nan 0.000 0.564 133 D N -0.209 120.175 120.400 -0.026 0.000 2.363 133 D HA 0.342 4.982 4.640 0.000 0.000 0.220 133 D C 2.415 178.700 176.300 -0.025 0.000 0.994 133 D CA 1.987 55.967 54.000 -0.033 0.000 0.890 133 D CB -0.113 40.672 40.800 -0.026 0.000 0.906 133 D HN 0.862 nan 8.370 nan 0.000 0.530 134 A N -0.446 122.375 122.820 0.002 0.000 1.898 134 A HA -0.030 4.290 4.320 0.000 0.000 0.214 134 A C 2.175 179.784 177.584 0.043 0.000 1.183 134 A CA 0.861 52.927 52.037 0.048 0.000 0.622 134 A CB -0.590 18.438 19.000 0.047 0.000 0.824 134 A HN 0.232 nan 8.150 nan 0.000 0.444 135 V N -0.253 119.663 119.914 0.003 0.000 2.951 135 V HA -0.039 4.082 4.120 0.000 0.000 0.255 135 V C 2.272 178.337 176.094 -0.048 0.000 1.088 135 V CA 0.996 63.290 62.300 -0.010 0.000 1.109 135 V CB -0.722 31.090 31.823 -0.019 0.000 0.724 135 V HN 0.422 nan 8.190 nan 0.000 0.471 136 R N 0.252 120.712 120.500 -0.066 0.000 2.148 136 R HA -0.046 4.295 4.340 0.000 0.000 0.223 136 R C 2.059 178.268 176.300 -0.152 0.000 1.088 136 R CA 0.880 56.924 56.100 -0.094 0.000 0.985 136 R CB -0.386 29.864 30.300 -0.084 0.000 0.880 136 R HN 0.307 nan 8.270 nan 0.000 0.451 137 K N 1.006 121.277 120.400 -0.215 0.000 2.432 137 K HA -0.010 4.310 4.320 0.000 0.000 0.196 137 K C 1.777 178.129 176.600 -0.414 0.000 1.038 137 K CA 0.802 56.826 56.287 -0.438 0.000 0.986 137 K CB 0.110 32.153 32.500 -0.762 0.000 0.782 137 K HN -0.161 nan 8.250 nan 0.000 0.485 138 K N 0.477 120.778 120.400 -0.166 0.000 2.137 138 K HA -0.029 4.291 4.320 0.000 0.000 0.202 138 K C 0.876 177.395 176.600 -0.135 0.000 1.052 138 K CA 1.015 57.270 56.287 -0.053 0.000 0.961 138 K CB 0.340 32.831 32.500 -0.014 0.000 0.741 138 K HN 0.088 nan 8.250 nan 0.000 0.452 139 E N 0.518 120.628 120.200 -0.149 0.000 2.442 139 E HA -0.060 4.290 4.350 0.000 0.000 0.195 139 E C 1.568 178.139 176.600 -0.049 0.000 1.030 139 E CA 0.315 56.639 56.400 -0.127 0.000 0.869 139 E CB 0.399 30.034 29.700 -0.108 0.000 0.857 139 E HN 0.265 nan 8.360 nan 0.000 0.505 140 E N 0.239 120.385 120.200 -0.090 0.000 2.170 140 E HA -0.047 4.303 4.350 0.000 0.000 0.191 140 E C 1.752 178.312 176.600 -0.066 0.000 0.981 140 E CA 0.622 56.966 56.400 -0.094 0.000 0.830 140 E CB 0.201 29.805 29.700 -0.161 0.000 0.775 140 E HN 0.071 nan 8.360 nan 0.000 0.470 141 T N -1.056 113.469 114.554 -0.049 0.000 3.067 141 T HA -0.068 4.282 4.350 0.000 0.000 0.261 141 T C 1.051 175.799 174.700 0.079 0.000 1.110 141 T CA 0.623 62.725 62.100 0.005 0.000 1.113 141 T CB -0.047 68.834 68.868 0.021 0.000 0.917 141 T HN 0.109 nan 8.240 nan 0.000 0.499 142 H N 0.146 119.194 119.070 -0.038 0.000 2.548 142 H HA 0.373 4.929 4.556 0.000 0.000 0.265 142 H C 2.284 177.600 175.328 -0.020 0.000 0.969 142 H CA 0.486 56.525 56.048 -0.015 0.000 1.155 142 H CB 0.241 30.000 29.762 -0.006 0.000 1.394 142 H HN 0.249 nan 8.280 nan 0.000 0.570 143 R N -1.018 119.521 120.500 0.065 0.000 2.173 143 R HA 0.047 4.387 4.340 0.000 0.000 0.208 143 R C 1.119 177.415 176.300 -0.007 0.000 1.035 143 R CA 0.692 56.804 56.100 0.021 0.000 1.004 143 R CB 0.208 30.508 30.300 0.001 0.000 0.917 143 R HN 0.184 nan 8.270 nan 0.000 0.462 144 M N 0.090 119.676 119.600 -0.022 0.000 2.334 144 M HA 0.115 4.595 4.480 0.000 0.000 0.266 144 M C 0.768 177.035 176.300 -0.055 0.000 1.082 144 M CA 0.627 55.901 55.300 -0.043 0.000 1.141 144 M CB 0.309 32.879 32.600 -0.049 0.000 1.380 144 M HN 0.000 nan 8.290 nan 0.000 0.440 145 A N -0.459 122.323 122.820 -0.063 0.000 2.264 145 A HA 0.462 4.782 4.320 0.000 0.000 0.304 145 A C 0.749 178.293 177.584 -0.067 0.000 1.100 145 A CA -0.275 51.705 52.037 -0.094 0.000 0.839 145 A CB 0.346 19.242 19.000 -0.174 0.000 1.121 145 A HN 0.523 nan 8.150 nan 0.000 0.496 146 E N -1.836 118.328 120.200 -0.061 0.000 3.812 146 E HA -0.351 4.000 4.350 0.000 0.000 0.321 146 E C 1.125 177.735 176.600 0.015 0.000 0.674 146 E CA 1.239 57.629 56.400 -0.016 0.000 1.113 146 E CB -1.540 28.158 29.700 -0.003 0.000 1.602 146 E HN 0.911 nan 8.360 nan 0.000 0.440 147 A N -0.001 122.825 122.820 0.010 0.000 2.115 147 A HA 0.091 4.411 4.320 0.000 0.000 0.211 147 A C 1.279 178.899 177.584 0.059 0.000 1.169 147 A CA 0.259 52.313 52.037 0.027 0.000 0.787 147 A CB 0.336 19.343 19.000 0.011 0.000 0.858 147 A HN 0.142 nan 8.150 nan 0.000 0.474 148 N N -0.450 118.281 118.700 0.051 0.000 2.401 148 N HA 0.125 4.865 4.740 0.000 0.000 0.264 148 N C 0.937 176.556 175.510 0.183 0.000 1.238 148 N CA -0.127 53.004 53.050 0.135 0.000 0.889 148 N CB 0.400 38.827 38.487 -0.099 0.000 1.196 148 N HN 0.439 nan 8.380 nan 0.000 0.511 149 R N 0.813 121.370 120.500 0.095 0.000 2.152 149 R HA 0.009 4.349 4.340 0.000 0.000 0.232 149 R C 1.630 177.951 176.300 0.036 0.000 1.117 149 R CA 1.110 57.229 56.100 0.031 0.000 0.981 149 R CB 0.165 30.484 30.300 0.031 0.000 0.870 149 R HN 0.144 nan 8.270 nan 0.000 0.451 150 A N -0.457 122.401 122.820 0.063 0.000 2.119 150 A HA -0.060 4.260 4.320 0.000 0.000 0.217 150 A C 1.463 178.972 177.584 -0.125 0.000 1.153 150 A CA 0.632 52.635 52.037 -0.057 0.000 0.692 150 A CB -0.309 18.608 19.000 -0.139 0.000 0.799 150 A HN 0.293 nan 8.150 nan 0.000 0.458 151 F N -0.072 119.829 119.950 -0.082 0.000 2.456 151 F HA 0.313 4.840 4.527 0.000 0.000 0.298 151 F C 1.357 177.139 175.800 -0.030 0.000 1.104 151 F CA 0.705 58.655 58.000 -0.085 0.000 1.435 151 F CB 0.099 39.029 39.000 -0.118 0.000 1.078 151 F HN 0.192 nan 8.300 nan 0.000 0.546 152 A N -1.100 121.789 122.820 0.114 0.000 2.355 152 A HA 0.425 4.745 4.320 0.000 0.000 0.317 152 A C -0.910 176.667 177.584 -0.011 0.000 1.094 152 A CA -0.453 51.610 52.037 0.045 0.000 0.764 152 A CB 0.479 19.467 19.000 -0.021 0.000 1.230 152 A HN 0.153 nan 8.150 nan 0.000 0.448 153 H N 1.330 120.386 119.070 -0.023 0.000 2.482 153 H HA 0.479 5.035 4.556 0.000 0.000 0.344 153 H C -0.792 174.522 175.328 -0.023 0.000 1.151 153 H CA -0.070 55.992 56.048 0.022 0.000 1.300 153 H CB 0.736 30.532 29.762 0.056 0.000 1.494 153 H HN 0.538 nan 8.280 nan 0.000 0.542 154 F N 1.821 121.853 119.950 0.136 0.000 2.444 154 F HA 0.111 4.638 4.527 0.000 0.000 0.331 154 F C 1.241 177.142 175.800 0.169 0.000 1.167 154 F CA -0.013 58.060 58.000 0.122 0.000 1.262 154 F CB 0.542 39.569 39.000 0.044 0.000 1.196 154 F HN 0.485 nan 8.300 nan 0.000 0.583 155 R N 0.000 120.677 120.500 0.295 0.000 2.786 155 R HA 0.000 4.340 4.340 0.000 0.000 0.208 155 R CA 0.000 56.208 56.100 0.179 0.000 0.921 155 R CB 0.000 30.374 30.300 0.124 0.000 0.687 155 R HN 0.000 nan 8.270 nan 0.000 0.535