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 1l08_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGGWDA YKNL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.838 176.300 -0.769 0.000 1.140 1 M CA 0.000 54.809 55.300 -0.819 0.000 0.988 1 M CB 0.000 31.701 32.600 -1.499 0.000 1.302 2 N N 2.063 120.422 118.700 -0.568 0.000 2.902 2 N HA 0.499 5.238 4.740 -0.002 0.000 0.268 2 N C -0.043 175.338 175.510 -0.215 0.000 1.450 2 N CA -0.879 52.027 53.050 -0.240 0.000 0.819 2 N CB 0.453 38.915 38.487 -0.042 0.000 1.540 2 N HN 0.609 nan 8.380 nan 0.000 0.545 3 I N -0.412 120.109 120.570 -0.082 0.000 2.248 3 I HA -0.084 4.085 4.170 -0.002 0.000 0.248 3 I C 1.093 177.026 176.117 -0.306 0.000 1.107 3 I CA 1.481 62.659 61.300 -0.203 0.000 1.373 3 I CB -0.510 37.314 38.000 -0.293 0.000 1.055 3 I HN 0.610 nan 8.210 nan 0.000 0.418 4 F N 0.709 120.565 119.950 -0.157 0.000 2.146 4 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 4 F C 2.479 178.310 175.800 0.051 0.000 1.096 4 F CA 1.581 59.521 58.000 -0.099 0.000 1.275 4 F CB -0.666 38.261 39.000 -0.120 0.000 1.008 4 F HN 0.102 nan 8.300 nan 0.000 0.480 5 E N -0.126 120.130 120.200 0.095 0.000 2.072 5 E HA -0.236 4.113 4.350 -0.002 0.000 0.191 5 E C 2.221 178.766 176.600 -0.091 0.000 0.985 5 E CA 1.162 57.555 56.400 -0.011 0.000 0.801 5 E CB -0.261 29.358 29.700 -0.135 0.000 0.750 5 E HN 0.397 nan 8.360 nan 0.000 0.452 6 M N 0.710 120.169 119.600 -0.235 0.000 2.065 6 M HA -0.196 4.283 4.480 -0.002 0.000 0.259 6 M C 2.138 178.355 176.300 -0.139 0.000 1.069 6 M CA 1.549 56.632 55.300 -0.362 0.000 1.110 6 M CB -0.032 32.316 32.600 -0.419 0.000 1.328 6 M HN 0.128 nan 8.290 nan 0.000 0.405 7 L N -0.193 120.979 121.223 -0.084 0.000 2.201 7 L HA -0.189 4.150 4.340 -0.002 0.000 0.212 7 L C 2.570 179.430 176.870 -0.016 0.000 1.105 7 L CA 1.324 56.130 54.840 -0.058 0.000 0.775 7 L CB -0.552 41.405 42.059 -0.169 0.000 0.913 7 L HN 0.405 nan 8.230 nan 0.000 0.440 8 R N 0.458 120.983 120.500 0.041 0.000 2.193 8 R HA -0.075 4.264 4.340 -0.002 0.000 0.213 8 R C 1.998 178.288 176.300 -0.017 0.000 1.055 8 R CA 1.130 57.195 56.100 -0.058 0.000 0.995 8 R CB -0.333 29.943 30.300 -0.040 0.000 0.893 8 R HN 0.255 nan 8.270 nan 0.000 0.459 9 I N 1.074 121.671 120.570 0.045 0.000 2.252 9 I HA -0.207 3.962 4.170 -0.002 0.000 0.245 9 I C 1.328 177.507 176.117 0.103 0.000 1.102 9 I CA 1.360 62.716 61.300 0.095 0.000 1.385 9 I CB -0.175 37.948 38.000 0.205 0.000 1.064 9 I HN 0.212 nan 8.210 nan 0.000 0.414 10 D N 0.179 120.660 120.400 0.135 0.000 2.194 10 D HA -0.106 4.533 4.640 -0.002 0.000 0.204 10 D C 2.072 178.430 176.300 0.095 0.000 0.964 10 D CA 0.971 55.054 54.000 0.138 0.000 0.846 10 D CB 0.045 40.961 40.800 0.194 0.000 0.962 10 D HN 0.318 nan 8.370 nan 0.000 0.490 11 E N -0.124 120.110 120.200 0.056 0.000 2.290 11 E HA 0.229 4.578 4.350 -0.002 0.000 0.197 11 E C 1.335 177.945 176.600 0.017 0.000 0.948 11 E CA 0.560 57.004 56.400 0.073 0.000 0.895 11 E CB 0.734 30.477 29.700 0.071 0.000 0.865 11 E HN 0.173 nan 8.360 nan 0.000 0.486 12 G N 1.489 110.265 108.800 -0.040 0.000 2.782 12 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.228 12 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.228 12 G C -1.016 173.820 174.900 -0.107 0.000 1.372 12 G CA -0.139 44.915 45.100 -0.077 0.000 0.862 12 G HN 0.166 nan 8.290 nan 0.000 0.547 13 L N 0.227 121.384 121.223 -0.111 0.000 2.406 13 L HA 0.878 5.217 4.340 -0.002 0.000 0.272 13 L C -0.096 176.716 176.870 -0.098 0.000 0.980 13 L CA -0.726 54.058 54.840 -0.093 0.000 0.831 13 L CB 1.589 43.601 42.059 -0.079 0.000 1.253 13 L HN 0.768 nan 8.230 nan 0.000 0.406 14 R N 5.858 126.320 120.500 -0.063 0.000 2.538 14 R HA 0.436 4.775 4.340 -0.002 0.000 0.292 14 R C -0.201 176.141 176.300 0.070 0.000 1.008 14 R CA -0.608 55.457 56.100 -0.059 0.000 0.896 14 R CB 1.884 32.021 30.300 -0.273 0.000 1.187 14 R HN 0.756 nan 8.270 nan 0.000 0.440 15 L N 1.031 122.284 121.223 0.050 0.000 2.592 15 L HA 0.201 4.540 4.340 -0.002 0.000 0.227 15 L C 0.437 177.354 176.870 0.078 0.000 1.127 15 L CA 0.421 55.296 54.840 0.060 0.000 0.884 15 L CB -0.022 42.055 42.059 0.030 0.000 1.065 15 L HN 0.281 nan 8.230 nan 0.000 0.457 16 K N 0.625 121.091 120.400 0.110 0.000 2.318 16 K HA 0.459 4.778 4.320 -0.002 0.000 0.249 16 K C -0.347 176.372 176.600 0.198 0.000 0.942 16 K CA -0.585 55.773 56.287 0.118 0.000 0.808 16 K CB 1.546 34.099 32.500 0.088 0.000 1.189 16 K HN -0.139 nan 8.250 nan 0.000 0.428 17 I N 5.189 125.841 120.570 0.137 0.000 2.845 17 I HA -0.047 4.122 4.170 -0.002 0.000 0.296 17 I C -0.124 176.140 176.117 0.245 0.000 1.216 17 I CA 0.616 61.996 61.300 0.135 0.000 1.438 17 I CB -0.115 37.895 38.000 0.017 0.000 1.342 17 I HN 0.635 nan 8.210 nan 0.000 0.577 18 Y N 4.323 124.725 120.300 0.171 0.000 2.677 18 Y HA 0.648 5.197 4.550 -0.002 0.000 0.334 18 Y C -1.200 174.817 175.900 0.196 0.000 1.154 18 Y CA -1.582 56.615 58.100 0.163 0.000 1.070 18 Y CB 0.954 39.471 38.460 0.095 0.000 1.294 18 Y HN 0.264 nan 8.280 nan 0.000 0.475 19 K N 1.728 122.214 120.400 0.144 0.000 2.185 19 K HA 0.225 4.544 4.320 -0.002 0.000 0.269 19 K C -1.128 175.516 176.600 0.074 0.000 0.987 19 K CA -0.776 55.492 56.287 -0.031 0.000 0.865 19 K CB 1.149 33.588 32.500 -0.101 0.000 1.090 19 K HN 0.671 nan 8.250 nan 0.000 0.450 20 D N 0.658 121.040 120.400 -0.030 0.000 2.341 20 D HA -0.090 4.549 4.640 -0.002 0.000 0.233 20 D C 0.954 177.270 176.300 0.028 0.000 1.270 20 D CA 0.852 54.879 54.000 0.045 0.000 0.883 20 D CB 0.576 41.358 40.800 -0.029 0.000 1.207 20 D HN 0.423 nan 8.370 nan 0.000 0.471 21 T N 0.150 114.732 114.554 0.048 0.000 2.962 21 T HA -0.119 4.230 4.350 -0.002 0.000 0.270 21 T C 1.323 175.977 174.700 -0.075 0.000 1.088 21 T CA 0.937 63.041 62.100 0.007 0.000 1.127 21 T CB -0.075 68.813 68.868 0.033 0.000 0.883 21 T HN 0.360 nan 8.240 nan 0.000 0.493 22 E N -0.248 119.864 120.200 -0.146 0.000 2.478 22 E HA 0.224 4.573 4.350 -0.002 0.000 0.194 22 E C 1.434 177.666 176.600 -0.613 0.000 1.045 22 E CA 0.134 56.319 56.400 -0.358 0.000 0.868 22 E CB 0.140 29.649 29.700 -0.319 0.000 0.885 22 E HN 0.499 nan 8.360 nan 0.000 0.505 23 G N 0.528 109.076 108.800 -0.420 0.000 2.141 23 G HA2 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G HA3 -0.282 3.677 3.960 -0.002 0.000 0.242 23 G C -0.219 174.429 174.900 -0.419 0.000 0.982 23 G CA -0.029 44.838 45.100 -0.388 0.000 0.662 23 G HN 0.278 nan 8.290 nan 0.000 0.527 24 Y N -0.698 119.494 120.300 -0.179 0.000 2.335 24 Y HA 0.581 5.130 4.550 -0.002 0.000 0.323 24 Y C 0.955 176.713 175.900 -0.236 0.000 1.224 24 Y CA -1.356 56.615 58.100 -0.216 0.000 1.241 24 Y CB 0.791 39.183 38.460 -0.113 0.000 1.235 24 Y HN 0.146 nan 8.280 nan 0.000 0.492 25 Y N 1.613 121.964 120.300 0.086 0.000 2.569 25 Y HA 0.177 4.726 4.550 -0.002 0.000 0.332 25 Y C 0.346 176.162 175.900 -0.140 0.000 1.120 25 Y CA 0.224 58.292 58.100 -0.052 0.000 1.416 25 Y CB 0.448 38.897 38.460 -0.018 0.000 1.210 25 Y HN 0.541 nan 8.280 nan 0.000 0.528 26 T N 4.838 119.296 114.554 -0.161 0.000 2.864 26 T HA 0.660 5.009 4.350 -0.002 0.000 0.299 26 T C -1.262 173.231 174.700 -0.345 0.000 1.166 26 T CA -0.740 61.152 62.100 -0.347 0.000 1.007 26 T CB 2.144 70.598 68.868 -0.690 0.000 1.219 26 T HN 0.525 nan 8.240 nan 0.000 0.506 27 I N -0.276 120.280 120.570 -0.022 0.000 3.004 27 I HA 0.572 4.741 4.170 -0.002 0.000 0.305 27 I C 0.480 176.784 176.117 0.312 0.000 1.312 27 I CA 0.270 61.696 61.300 0.210 0.000 0.992 27 I CB 1.664 39.750 38.000 0.144 0.000 1.282 27 I HN 0.938 nan 8.210 nan 0.000 0.449 28 G N 4.806 113.779 108.800 0.289 0.000 2.531 28 G HA2 -0.272 3.687 3.960 -0.002 0.000 0.274 28 G HA3 -0.272 3.687 3.960 -0.002 0.000 0.274 28 G C -0.150 174.839 174.900 0.149 0.000 1.159 28 G CA 0.212 45.416 45.100 0.173 0.000 0.969 28 G HN 0.709 nan 8.290 nan 0.000 0.554 29 I N 2.859 123.466 120.570 0.062 0.000 2.261 29 I HA 0.463 4.632 4.170 -0.002 0.000 0.285 29 I C 1.476 177.719 176.117 0.210 0.000 1.113 29 I CA 1.024 62.278 61.300 -0.078 0.000 1.377 29 I CB 0.062 37.644 38.000 -0.696 0.000 1.530 29 I HN 1.842 nan 8.210 nan 0.000 0.607 30 G N 2.374 111.370 108.800 0.327 0.000 2.198 30 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.260 30 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.260 30 G C 0.175 175.237 174.900 0.271 0.000 1.025 30 G CA -0.078 45.253 45.100 0.385 0.000 0.769 30 G HN 0.715 nan 8.290 nan 0.000 0.507 31 H N -0.264 118.905 119.070 0.165 0.000 2.969 31 H HA 0.519 5.074 4.556 -0.002 0.000 0.269 31 H C 0.783 176.113 175.328 0.002 0.000 1.223 31 H CA -0.799 55.288 56.048 0.065 0.000 1.400 31 H CB 0.227 30.046 29.762 0.095 0.000 1.500 31 H HN 0.380 nan 8.280 nan 0.000 0.486 32 L N 5.305 126.329 121.223 -0.332 0.000 2.499 32 L HA 0.007 4.346 4.340 -0.002 0.000 0.273 32 L C -0.087 176.633 176.870 -0.250 0.000 1.195 32 L CA 0.576 55.275 54.840 -0.235 0.000 0.882 32 L CB 0.293 42.211 42.059 -0.235 0.000 1.133 32 L HN 0.834 nan 8.230 nan 0.000 0.483 33 L N 2.927 124.111 121.223 -0.065 0.000 2.269 33 L HA 0.248 4.587 4.340 -0.002 0.000 0.200 33 L C 0.859 177.713 176.870 -0.027 0.000 1.069 33 L CA 0.683 55.526 54.840 0.005 0.000 0.804 33 L CB -0.098 42.001 42.059 0.068 0.000 0.987 33 L HN 0.768 nan 8.230 nan 0.000 0.468 34 T N -1.694 112.852 114.554 -0.014 0.000 2.889 34 T HA 0.246 4.595 4.350 -0.002 0.000 0.315 34 T C -0.236 174.396 174.700 -0.114 0.000 1.291 34 T CA -0.638 61.438 62.100 -0.040 0.000 1.028 34 T CB 1.699 70.584 68.868 0.028 0.000 1.235 34 T HN -0.022 nan 8.240 nan 0.000 0.491 35 K N 1.203 121.458 120.400 -0.241 0.000 2.404 35 K HA 0.185 4.504 4.320 -0.002 0.000 0.194 35 K C 0.829 177.380 176.600 -0.081 0.000 1.023 35 K CA -0.109 55.893 56.287 -0.476 0.000 1.094 35 K CB 0.409 32.504 32.500 -0.675 0.000 0.841 35 K HN 0.452 nan 8.250 nan 0.000 0.523 36 S N 1.910 117.618 115.700 0.014 0.000 2.564 36 S HA 0.112 4.581 4.470 -0.002 0.000 0.278 36 S C -1.790 172.919 174.600 0.181 0.000 1.333 36 S CA -1.385 56.867 58.200 0.086 0.000 1.048 36 S CB 0.803 64.044 63.200 0.069 0.000 0.900 36 S HN -0.050 nan 8.310 nan 0.000 0.505 37 P HA 0.076 nan 4.420 nan 0.000 0.237 37 P C -0.362 177.116 177.300 0.297 0.000 1.178 37 P CA 0.288 63.490 63.100 0.169 0.000 0.766 37 P CB -0.147 31.609 31.700 0.093 0.000 0.876 38 S N 0.379 116.224 115.700 0.242 0.000 2.475 38 S HA 0.233 4.702 4.470 -0.002 0.000 0.281 38 S C 1.056 175.681 174.600 0.043 0.000 1.198 38 S CA -0.756 57.541 58.200 0.163 0.000 1.063 38 S CB 1.131 64.368 63.200 0.062 0.000 0.972 38 S HN -0.062 nan 8.310 nan 0.000 0.486 39 L N 2.171 123.332 121.223 -0.104 0.000 2.187 39 L HA -0.157 4.182 4.340 -0.002 0.000 0.213 39 L C 1.450 178.154 176.870 -0.276 0.000 1.100 39 L CA 1.279 55.822 54.840 -0.494 0.000 0.765 39 L CB -0.399 41.518 42.059 -0.236 0.000 0.904 39 L HN 0.685 nan 8.230 nan 0.000 0.437 40 N N 0.091 118.719 118.700 -0.120 0.000 2.207 40 N HA -0.080 4.659 4.740 -0.002 0.000 0.182 40 N C 1.851 177.319 175.510 -0.070 0.000 1.020 40 N CA 1.294 54.295 53.050 -0.082 0.000 0.858 40 N CB -0.058 38.406 38.487 -0.038 0.000 0.991 40 N HN 0.328 nan 8.380 nan 0.000 0.427 41 A N 1.230 124.022 122.820 -0.046 0.000 1.908 41 A HA -0.046 4.273 4.320 -0.002 0.000 0.218 41 A C 2.359 179.917 177.584 -0.044 0.000 1.181 41 A CA 1.990 54.013 52.037 -0.023 0.000 0.627 41 A CB -0.733 18.275 19.000 0.013 0.000 0.818 41 A HN 0.320 nan 8.150 nan 0.000 0.445 42 A N -0.588 122.171 122.820 -0.102 0.000 1.898 42 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 42 A C 2.083 179.600 177.584 -0.112 0.000 1.181 42 A CA 2.085 54.045 52.037 -0.128 0.000 0.620 42 A CB -0.381 18.410 19.000 -0.349 0.000 0.819 42 A HN 0.440 nan 8.150 nan 0.000 0.442 43 K N -0.094 120.225 120.400 -0.134 0.000 2.097 43 K HA -0.099 4.220 4.320 -0.002 0.000 0.206 43 K C 2.413 178.985 176.600 -0.047 0.000 1.049 43 K CA 1.412 57.647 56.287 -0.087 0.000 0.933 43 K CB -0.230 32.220 32.500 -0.084 0.000 0.717 43 K HN 0.502 nan 8.250 nan 0.000 0.442 44 S N 0.348 116.023 115.700 -0.041 0.000 2.383 44 S HA -0.118 4.351 4.470 -0.002 0.000 0.227 44 S C 1.709 176.302 174.600 -0.012 0.000 1.026 44 S CA 0.964 59.150 58.200 -0.023 0.000 0.981 44 S CB -0.177 63.011 63.200 -0.021 0.000 0.818 44 S HN 0.203 nan 8.310 nan 0.000 0.472 45 E N 0.965 121.160 120.200 -0.009 0.000 2.077 45 E HA -0.090 4.259 4.350 -0.002 0.000 0.193 45 E C 2.074 178.685 176.600 0.020 0.000 0.989 45 E CA 0.905 57.311 56.400 0.010 0.000 0.800 45 E CB -0.655 29.055 29.700 0.017 0.000 0.746 45 E HN 0.497 nan 8.360 nan 0.000 0.452 46 L N 1.978 123.207 121.223 0.009 0.000 2.012 46 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 46 L C 1.543 178.411 176.870 -0.002 0.000 1.073 46 L CA 2.018 56.863 54.840 0.009 0.000 0.748 46 L CB -0.560 41.497 42.059 -0.002 0.000 0.891 46 L HN -0.074 nan 8.230 nan 0.000 0.431 47 D N -0.629 119.767 120.400 -0.007 0.000 2.178 47 D HA -0.198 4.441 4.640 -0.002 0.000 0.202 47 D C 2.152 178.450 176.300 -0.005 0.000 0.974 47 D CA 1.220 55.216 54.000 -0.007 0.000 0.841 47 D CB -0.077 40.718 40.800 -0.009 0.000 0.953 47 D HN 0.414 nan 8.370 nan 0.000 0.478 48 K N 0.598 120.997 120.400 -0.001 0.000 2.057 48 K HA -0.068 4.251 4.320 -0.002 0.000 0.206 48 K C 1.959 178.561 176.600 0.003 0.000 1.050 48 K CA 1.225 57.514 56.287 0.002 0.000 0.935 48 K CB -0.008 32.495 32.500 0.006 0.000 0.715 48 K HN 0.024 nan 8.250 nan 0.000 0.439 49 A N 0.994 123.817 122.820 0.004 0.000 1.930 49 A HA -0.095 4.224 4.320 -0.002 0.000 0.217 49 A C 1.927 179.494 177.584 -0.028 0.000 1.175 49 A CA 1.199 53.230 52.037 -0.009 0.000 0.627 49 A CB -0.269 18.723 19.000 -0.013 0.000 0.815 49 A HN 0.300 nan 8.150 nan 0.000 0.443 50 I N -1.818 118.738 120.570 -0.024 0.000 2.867 50 I HA 0.149 4.318 4.170 -0.002 0.000 0.265 50 I C 1.741 177.851 176.117 -0.011 0.000 1.162 50 I CA 1.322 62.609 61.300 -0.022 0.000 1.471 50 I CB -1.330 36.659 38.000 -0.019 0.000 1.123 50 I HN 0.525 nan 8.210 nan 0.000 0.440 51 G N 2.864 111.659 108.800 -0.008 0.000 2.165 51 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.226 51 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.226 51 G C 0.335 175.232 174.900 -0.005 0.000 1.035 51 G CA 0.445 45.542 45.100 -0.005 0.000 0.744 51 G HN 0.602 nan 8.290 nan 0.000 0.501 52 R N -2.157 118.339 120.500 -0.005 0.000 2.762 52 R HA 0.568 4.907 4.340 -0.002 0.000 0.271 52 R C -1.275 175.022 176.300 -0.005 0.000 1.038 52 R CA -1.049 55.048 56.100 -0.005 0.000 0.906 52 R CB 0.257 30.555 30.300 -0.004 0.000 1.259 52 R HN 0.007 nan 8.270 nan 0.000 0.457 53 N N -0.260 118.437 118.700 -0.005 0.000 2.420 53 N HA 0.255 4.994 4.740 -0.002 0.000 0.249 53 N C -0.348 175.159 175.510 -0.005 0.000 1.033 53 N CA -0.370 52.676 53.050 -0.006 0.000 0.944 53 N CB 1.000 39.483 38.487 -0.005 0.000 1.113 53 N HN 0.536 nan 8.380 nan 0.000 0.502 54 C N 1.327 120.623 119.300 -0.007 0.000 2.700 54 C HA 0.266 4.725 4.460 -0.002 0.000 0.297 54 C C 1.090 176.078 174.990 -0.004 0.000 1.293 54 C CA -0.346 58.669 59.018 -0.004 0.000 1.756 54 C CB -1.355 26.384 27.740 -0.003 0.000 2.210 54 C HN 0.962 nan 8.230 nan 0.000 0.553 55 N N 0.035 118.729 118.700 -0.009 0.000 2.754 55 N HA -0.125 4.614 4.740 -0.002 0.000 0.248 55 N C 0.713 176.216 175.510 -0.011 0.000 1.093 55 N CA 1.423 54.466 53.050 -0.011 0.000 0.699 55 N CB -1.308 37.175 38.487 -0.007 0.000 1.016 55 N HN 0.942 nan 8.380 nan 0.000 0.552 56 G N -2.577 106.214 108.800 -0.015 0.000 2.184 56 G HA2 -0.166 3.793 3.960 -0.002 0.000 0.264 56 G HA3 -0.166 3.793 3.960 -0.002 0.000 0.264 56 G C 0.088 174.996 174.900 0.013 0.000 0.975 56 G CA 0.688 45.781 45.100 -0.011 0.000 0.642 56 G HN 1.388 nan 8.290 nan 0.000 0.536 57 V N 1.596 121.519 119.914 0.014 0.000 2.760 57 V HA 0.827 4.946 4.120 -0.002 0.000 0.309 57 V C -0.007 176.098 176.094 0.019 0.000 1.077 57 V CA -0.464 61.850 62.300 0.023 0.000 0.910 57 V CB 1.808 33.642 31.823 0.019 0.000 1.008 57 V HN 0.933 nan 8.190 nan 0.000 0.424 58 I N 2.906 123.491 120.570 0.026 0.000 3.067 58 I HA 0.842 5.011 4.170 -0.002 0.000 0.312 58 I C 0.179 176.308 176.117 0.019 0.000 1.073 58 I CA -0.558 60.753 61.300 0.019 0.000 1.016 58 I CB 2.379 40.390 38.000 0.019 0.000 1.227 58 I HN 0.694 nan 8.210 nan 0.000 0.456 59 T N -0.889 113.674 114.554 0.014 0.000 2.874 59 T HA 0.294 4.643 4.350 -0.002 0.000 0.281 59 T C 0.785 175.494 174.700 0.016 0.000 0.994 59 T CA -0.494 61.613 62.100 0.012 0.000 1.015 59 T CB 1.763 70.636 68.868 0.008 0.000 1.028 59 T HN 0.877 nan 8.240 nan 0.000 0.523 60 K N 0.260 120.667 120.400 0.013 0.000 2.044 60 K HA -0.214 4.105 4.320 -0.002 0.000 0.210 60 K C 1.934 178.547 176.600 0.022 0.000 1.049 60 K CA 1.921 58.216 56.287 0.014 0.000 0.927 60 K CB -0.335 32.169 32.500 0.008 0.000 0.713 60 K HN 0.707 nan 8.250 nan 0.000 0.443 61 D N 0.420 120.831 120.400 0.017 0.000 2.133 61 D HA -0.205 4.434 4.640 -0.002 0.000 0.192 61 D C 1.690 178.005 176.300 0.025 0.000 1.001 61 D CA 1.603 55.614 54.000 0.018 0.000 0.844 61 D CB 0.093 40.899 40.800 0.010 0.000 0.944 61 D HN 0.381 nan 8.370 nan 0.000 0.447 62 E N 0.150 120.361 120.200 0.020 0.000 2.107 62 E HA -0.089 4.260 4.350 -0.002 0.000 0.191 62 E C 2.091 178.707 176.600 0.028 0.000 0.982 62 E CA 0.690 57.099 56.400 0.016 0.000 0.809 62 E CB -0.002 29.701 29.700 0.006 0.000 0.756 62 E HN 0.208 nan 8.360 nan 0.000 0.459 63 A N 1.486 124.330 122.820 0.039 0.000 1.902 63 A HA -0.234 4.085 4.320 -0.002 0.000 0.217 63 A C 1.892 179.545 177.584 0.116 0.000 1.181 63 A CA 1.435 53.508 52.037 0.059 0.000 0.623 63 A CB -0.352 18.674 19.000 0.043 0.000 0.818 63 A HN 0.150 nan 8.150 nan 0.000 0.443 64 E N -0.605 119.665 120.200 0.116 0.000 2.208 64 E HA -0.144 4.205 4.350 -0.002 0.000 0.193 64 E C 2.005 178.722 176.600 0.196 0.000 0.988 64 E CA 0.967 57.486 56.400 0.198 0.000 0.828 64 E CB -0.072 29.704 29.700 0.125 0.000 0.763 64 E HN 0.664 nan 8.360 nan 0.000 0.478 65 K N 1.251 121.719 120.400 0.113 0.000 2.057 65 K HA -0.121 4.198 4.320 -0.002 0.000 0.206 65 K C 2.103 178.768 176.600 0.107 0.000 1.050 65 K CA 0.772 57.110 56.287 0.084 0.000 0.935 65 K CB 0.009 32.533 32.500 0.039 0.000 0.715 65 K HN 0.077 nan 8.250 nan 0.000 0.439 66 L N 0.233 121.510 121.223 0.092 0.000 2.046 66 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 66 L C 2.444 179.481 176.870 0.280 0.000 1.077 66 L CA 1.380 56.260 54.840 0.067 0.000 0.747 66 L CB -0.492 41.491 42.059 -0.127 0.000 0.896 66 L HN 0.233 nan 8.230 nan 0.000 0.432 67 F N 1.117 121.170 119.950 0.172 0.000 2.102 67 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 67 F C 2.230 178.223 175.800 0.322 0.000 1.105 67 F CA 1.760 59.929 58.000 0.282 0.000 1.239 67 F CB -0.087 39.066 39.000 0.255 0.000 0.991 67 F HN 0.156 nan 8.300 nan 0.000 0.474 68 N N -0.200 118.675 118.700 0.291 0.000 2.166 68 N HA -0.229 4.510 4.740 -0.002 0.000 0.186 68 N C 1.609 177.214 175.510 0.159 0.000 1.019 68 N CA 1.429 54.597 53.050 0.197 0.000 0.856 68 N CB -0.172 38.370 38.487 0.093 0.000 0.993 68 N HN 0.474 nan 8.380 nan 0.000 0.426 69 Q N 0.383 120.275 119.800 0.152 0.000 2.079 69 Q HA -0.122 4.217 4.340 -0.002 0.000 0.200 69 Q C 1.032 177.114 176.000 0.136 0.000 0.974 69 Q CA 1.027 56.901 55.803 0.119 0.000 0.840 69 Q CB 0.109 28.907 28.738 0.101 0.000 0.898 69 Q HN 0.385 nan 8.270 nan 0.000 0.430 70 D N -0.024 120.506 120.400 0.217 0.000 2.117 70 D HA -0.110 4.529 4.640 -0.002 0.000 0.198 70 D C 1.991 178.420 176.300 0.216 0.000 0.982 70 D CA 0.848 54.983 54.000 0.226 0.000 0.828 70 D CB -0.128 40.879 40.800 0.344 0.000 0.967 70 D HN 0.040 nan 8.370 nan 0.000 0.464 71 V N 1.036 121.051 119.914 0.167 0.000 2.295 71 V HA -0.248 3.871 4.120 -0.002 0.000 0.246 71 V C 2.145 178.229 176.094 -0.017 0.000 1.049 71 V CA 1.921 64.202 62.300 -0.032 0.000 1.024 71 V CB -0.522 30.995 31.823 -0.510 0.000 0.648 71 V HN 0.094 nan 8.190 nan 0.000 0.447 72 D N 0.225 120.639 120.400 0.024 0.000 2.116 72 D HA -0.195 4.444 4.640 -0.002 0.000 0.193 72 D C 2.097 178.402 176.300 0.008 0.000 0.998 72 D CA 1.720 55.735 54.000 0.024 0.000 0.836 72 D CB -0.185 40.644 40.800 0.048 0.000 0.951 72 D HN 0.384 nan 8.370 nan 0.000 0.449 73 A N 0.240 123.074 122.820 0.023 0.000 1.930 73 A HA 0.062 4.380 4.320 -0.002 0.000 0.217 73 A C 2.333 179.908 177.584 -0.016 0.000 1.175 73 A CA 2.030 54.069 52.037 0.003 0.000 0.627 73 A CB -0.998 18.008 19.000 0.010 0.000 0.815 73 A HN 0.332 nan 8.150 nan 0.000 0.443 74 A N -0.377 122.446 122.820 0.005 0.000 1.865 74 A HA -0.053 4.266 4.320 -0.002 0.000 0.217 74 A C 2.227 179.778 177.584 -0.056 0.000 1.191 74 A CA 1.915 53.951 52.037 -0.003 0.000 0.623 74 A CB -1.085 17.963 19.000 0.080 0.000 0.826 74 A HN 0.421 nan 8.150 nan 0.000 0.444 75 V N 0.005 119.875 119.914 -0.073 0.000 2.332 75 V HA -0.295 3.824 4.120 -0.002 0.000 0.248 75 V C 2.644 178.631 176.094 -0.180 0.000 1.055 75 V CA 2.371 64.580 62.300 -0.152 0.000 1.038 75 V CB -0.850 30.907 31.823 -0.110 0.000 0.651 75 V HN 0.523 nan 8.190 nan 0.000 0.450 76 R N -0.057 120.381 120.500 -0.103 0.000 2.115 76 R HA -0.057 4.282 4.340 -0.002 0.000 0.230 76 R C 2.422 178.671 176.300 -0.085 0.000 1.111 76 R CA 1.243 57.293 56.100 -0.084 0.000 0.976 76 R CB -0.620 29.652 30.300 -0.047 0.000 0.870 76 R HN 0.603 nan 8.270 nan 0.000 0.445 77 G N 0.948 109.700 108.800 -0.080 0.000 2.394 77 G HA2 -0.176 3.783 3.960 -0.002 0.000 0.215 77 G HA3 -0.176 3.783 3.960 -0.002 0.000 0.215 77 G C 1.427 176.273 174.900 -0.090 0.000 1.165 77 G CA 0.223 45.280 45.100 -0.071 0.000 0.784 77 G HN 0.114 nan 8.290 nan 0.000 0.535 78 I N 0.710 121.202 120.570 -0.130 0.000 2.118 78 I HA -0.225 3.944 4.170 -0.002 0.000 0.241 78 I C 2.641 178.658 176.117 -0.167 0.000 1.070 78 I CA 1.042 62.242 61.300 -0.166 0.000 1.327 78 I CB -0.204 37.612 38.000 -0.306 0.000 1.034 78 I HN 0.123 nan 8.210 nan 0.000 0.405 79 L N -0.213 120.886 121.223 -0.207 0.000 2.191 79 L HA -0.173 4.166 4.340 -0.002 0.000 0.212 79 L C 2.361 179.185 176.870 -0.076 0.000 1.103 79 L CA 1.194 55.946 54.840 -0.147 0.000 0.769 79 L CB -0.541 41.431 42.059 -0.144 0.000 0.908 79 L HN 0.196 nan 8.230 nan 0.000 0.438 80 R N -0.755 119.704 120.500 -0.067 0.000 2.312 80 R HA 0.090 4.429 4.340 -0.002 0.000 0.205 80 R C 0.576 176.857 176.300 -0.032 0.000 0.904 80 R CA -0.167 55.908 56.100 -0.042 0.000 1.052 80 R CB 0.134 30.411 30.300 -0.038 0.000 1.014 80 R HN 0.230 nan 8.270 nan 0.000 0.503 81 N N 0.457 119.135 118.700 -0.037 0.000 2.426 81 N HA 0.104 4.843 4.740 -0.002 0.000 0.275 81 N C 0.360 175.863 175.510 -0.011 0.000 1.019 81 N CA 0.073 53.109 53.050 -0.024 0.000 0.941 81 N CB 1.809 40.280 38.487 -0.028 0.000 1.123 81 N HN 0.015 nan 8.380 nan 0.000 0.486 82 A N 4.117 126.934 122.820 -0.005 0.000 2.015 82 A HA -0.096 4.223 4.320 -0.002 0.000 0.219 82 A C 1.899 179.487 177.584 0.008 0.000 1.163 82 A CA 1.371 53.409 52.037 0.002 0.000 0.646 82 A CB 0.017 19.018 19.000 0.001 0.000 0.806 82 A HN 0.729 nan 8.150 nan 0.000 0.448 83 K N -0.807 119.597 120.400 0.007 0.000 2.211 83 K HA 0.283 4.602 4.320 -0.002 0.000 0.201 83 K C 1.611 178.224 176.600 0.021 0.000 1.052 83 K CA 0.451 56.746 56.287 0.013 0.000 0.973 83 K CB -0.048 32.459 32.500 0.013 0.000 0.766 83 K HN 0.458 nan 8.250 nan 0.000 0.466 84 L N 0.282 121.515 121.223 0.017 0.000 2.168 84 L HA 0.023 4.362 4.340 -0.002 0.000 0.203 84 L C 2.333 179.242 176.870 0.065 0.000 1.078 84 L CA 0.726 55.586 54.840 0.033 0.000 0.780 84 L CB -0.293 41.771 42.059 0.009 0.000 0.939 84 L HN 0.051 nan 8.230 nan 0.000 0.451 85 K N 0.581 121.004 120.400 0.038 0.000 2.059 85 K HA -0.197 4.122 4.320 -0.002 0.000 0.212 85 K C -0.503 176.161 176.600 0.106 0.000 1.050 85 K CA 1.896 58.218 56.287 0.059 0.000 0.927 85 K CB -0.852 31.662 32.500 0.022 0.000 0.714 85 K HN 0.192 nan 8.250 nan 0.000 0.447 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.535 178.884 177.300 0.081 0.000 1.150 86 P CA 1.057 64.197 63.100 0.067 0.000 0.832 86 P CB -0.050 31.673 31.700 0.038 0.000 0.787 87 V N -1.163 118.806 119.914 0.090 0.000 2.307 87 V HA -0.252 3.867 4.120 -0.002 0.000 0.245 87 V C 2.510 178.684 176.094 0.132 0.000 1.045 87 V CA 1.587 63.943 62.300 0.093 0.000 1.024 87 V CB -1.636 30.233 31.823 0.077 0.000 0.651 87 V HN -0.031 nan 8.190 nan 0.000 0.449 88 Y N 1.620 121.948 120.300 0.046 0.000 2.081 88 Y HA -0.305 4.243 4.550 -0.003 0.000 0.280 88 Y C 2.456 178.384 175.900 0.047 0.000 1.163 88 Y CA 2.280 60.410 58.100 0.049 0.000 1.135 88 Y CB -0.295 38.184 38.460 0.032 0.000 0.970 88 Y HN 0.290 nan 8.280 nan 0.000 0.498 89 D N -0.938 119.587 120.400 0.208 0.000 2.178 89 D HA -0.158 4.481 4.640 -0.002 0.000 0.201 89 D C 2.375 178.698 176.300 0.039 0.000 0.980 89 D CA 1.557 55.627 54.000 0.117 0.000 0.842 89 D CB -0.463 40.407 40.800 0.117 0.000 0.948 89 D HN 0.481 nan 8.370 nan 0.000 0.472 90 S N -0.567 115.160 115.700 0.045 0.000 2.489 90 S HA -0.001 4.468 4.470 -0.002 0.000 0.228 90 S C 1.030 175.659 174.600 0.048 0.000 0.995 90 S CA -0.034 58.191 58.200 0.043 0.000 0.934 90 S CB -0.132 63.097 63.200 0.048 0.000 0.771 90 S HN 0.089 nan 8.310 nan 0.000 0.522 91 L N 2.765 123.989 121.223 0.002 0.000 2.399 91 L HA 0.389 4.728 4.340 -0.002 0.000 0.265 91 L C 0.607 177.435 176.870 -0.069 0.000 1.089 91 L CA -0.961 53.885 54.840 0.010 0.000 0.802 91 L CB 0.605 42.648 42.059 -0.028 0.000 1.180 91 L HN 0.380 nan 8.230 nan 0.000 0.454 92 D N 0.919 121.281 120.400 -0.062 0.000 2.414 92 D HA 0.098 4.737 4.640 -0.002 0.000 0.251 92 D C 0.739 176.943 176.300 -0.159 0.000 1.252 92 D CA -0.149 53.791 54.000 -0.099 0.000 0.999 92 D CB 1.283 42.023 40.800 -0.100 0.000 1.093 92 D HN 0.555 nan 8.370 nan 0.000 0.515 93 A N 0.342 123.084 122.820 -0.129 0.000 1.902 93 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 93 A C 2.410 179.899 177.584 -0.158 0.000 1.181 93 A CA 1.501 53.468 52.037 -0.116 0.000 0.623 93 A CB -0.935 18.044 19.000 -0.037 0.000 0.818 93 A HN 0.422 nan 8.150 nan 0.000 0.443 94 V N 0.060 119.828 119.914 -0.244 0.000 2.307 94 V HA -0.259 3.860 4.120 -0.002 0.000 0.245 94 V C 2.612 178.403 176.094 -0.505 0.000 1.045 94 V CA 2.217 64.225 62.300 -0.487 0.000 1.024 94 V CB -0.831 30.560 31.823 -0.720 0.000 0.651 94 V HN 0.527 nan 8.190 nan 0.000 0.449 95 R N -0.347 119.921 120.500 -0.387 0.000 2.120 95 R HA -0.120 4.219 4.340 -0.002 0.000 0.234 95 R C 2.506 178.682 176.300 -0.207 0.000 1.123 95 R CA 1.221 57.141 56.100 -0.301 0.000 0.975 95 R CB -0.352 29.857 30.300 -0.153 0.000 0.866 95 R HN 0.456 nan 8.270 nan 0.000 0.446 96 R N -0.017 120.347 120.500 -0.226 0.000 2.105 96 R HA -0.134 4.205 4.340 -0.002 0.000 0.239 96 R C 2.368 178.617 176.300 -0.085 0.000 1.135 96 R CA 1.554 57.504 56.100 -0.249 0.000 0.967 96 R CB -0.389 29.632 30.300 -0.465 0.000 0.861 96 R HN 0.263 nan 8.270 nan 0.000 0.442 97 C N -0.273 118.947 119.300 -0.133 0.000 2.413 97 C HA -0.098 4.361 4.460 -0.002 0.000 0.277 97 C C 2.852 177.746 174.990 -0.159 0.000 1.265 97 C CA 0.811 59.779 59.018 -0.083 0.000 1.752 97 C CB -0.918 26.829 27.740 0.012 0.000 1.998 97 C HN 0.605 nan 8.230 nan 0.000 0.489 98 A N -0.264 122.337 122.820 -0.365 0.000 1.930 98 A HA -0.099 4.220 4.320 -0.002 0.000 0.217 98 A C 2.015 179.403 177.584 -0.327 0.000 1.175 98 A CA 1.438 53.136 52.037 -0.564 0.000 0.627 98 A CB -0.498 17.639 19.000 -1.439 0.000 0.815 98 A HN 0.512 nan 8.150 nan 0.000 0.443 99 L N -0.182 121.003 121.223 -0.064 0.000 2.109 99 L HA 0.025 4.364 4.340 -0.002 0.000 0.207 99 L C 2.142 179.072 176.870 0.100 0.000 1.086 99 L CA 1.378 56.335 54.840 0.196 0.000 0.760 99 L CB -0.331 41.920 42.059 0.319 0.000 0.910 99 L HN 0.410 nan 8.230 nan 0.000 0.437 100 I N -0.217 120.409 120.570 0.093 0.000 2.264 100 I HA -0.345 3.824 4.170 -0.002 0.000 0.248 100 I C 2.232 178.385 176.117 0.059 0.000 1.111 100 I CA 1.790 63.132 61.300 0.069 0.000 1.382 100 I CB -0.516 37.513 38.000 0.049 0.000 1.060 100 I HN 0.466 nan 8.210 nan 0.000 0.418 101 N N 0.891 119.604 118.700 0.021 0.000 2.084 101 N HA -0.191 4.548 4.740 -0.002 0.000 0.190 101 N C 2.069 177.646 175.510 0.112 0.000 1.030 101 N CA 1.335 54.418 53.050 0.055 0.000 0.849 101 N CB -0.011 38.494 38.487 0.031 0.000 1.012 101 N HN 0.153 nan 8.380 nan 0.000 0.423 102 M N -0.157 119.453 119.600 0.017 0.000 2.080 102 M HA -0.174 4.305 4.480 -0.002 0.000 0.260 102 M C 2.088 178.334 176.300 -0.090 0.000 1.068 102 M CA 1.198 56.420 55.300 -0.130 0.000 1.109 102 M CB -0.325 32.066 32.600 -0.348 0.000 1.342 102 M HN 0.080 nan 8.290 nan 0.000 0.405 103 V N 0.042 119.938 119.914 -0.029 0.000 2.287 103 V HA -0.282 3.837 4.120 -0.002 0.000 0.248 103 V C 2.153 178.271 176.094 0.041 0.000 1.053 103 V CA 2.029 64.319 62.300 -0.016 0.000 1.027 103 V CB -0.822 30.996 31.823 -0.009 0.000 0.646 103 V HN 0.356 nan 8.190 nan 0.000 0.447 104 F N 0.522 120.457 119.950 -0.026 0.000 2.091 104 F HA -0.285 4.240 4.527 -0.002 0.000 0.299 104 F C 2.644 178.464 175.800 0.033 0.000 1.103 104 F CA 2.516 60.524 58.000 0.013 0.000 1.228 104 F CB -0.230 38.796 39.000 0.044 0.000 0.984 104 F HN 0.124 nan 8.300 nan 0.000 0.477 105 Q N -0.127 119.835 119.800 0.270 0.000 2.049 105 Q HA -0.194 4.145 4.340 -0.002 0.000 0.198 105 Q C 2.053 178.097 176.000 0.074 0.000 0.971 105 Q CA 1.999 57.927 55.803 0.209 0.000 0.833 105 Q CB -0.102 28.799 28.738 0.271 0.000 0.896 105 Q HN 0.640 nan 8.270 nan 0.000 0.434 106 M N -2.459 117.143 119.600 0.004 0.000 2.308 106 M HA 0.363 4.842 4.480 -0.002 0.000 0.269 106 M C 0.395 176.667 176.300 -0.047 0.000 1.040 106 M CA 0.695 55.980 55.300 -0.025 0.000 1.024 106 M CB 1.346 33.909 32.600 -0.062 0.000 1.465 106 M HN 0.104 nan 8.290 nan 0.000 0.517 107 G N 1.765 110.524 108.800 -0.068 0.000 2.716 107 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.686 107 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.686 107 G C -0.138 174.724 174.900 -0.065 0.000 1.337 107 G CA -0.027 45.031 45.100 -0.070 0.000 0.829 107 G HN 0.500 nan 8.290 nan 0.000 0.599 108 E N -0.169 119.997 120.200 -0.057 0.000 2.049 108 E HA -0.196 4.153 4.350 -0.002 0.000 0.198 108 E C 2.756 179.334 176.600 -0.035 0.000 1.007 108 E CA 2.171 58.542 56.400 -0.048 0.000 0.809 108 E CB -0.156 29.519 29.700 -0.041 0.000 0.749 108 E HN 0.654 nan 8.360 nan 0.000 0.450 109 T N -0.172 114.367 114.554 -0.024 0.000 2.684 109 T HA -0.158 4.191 4.350 -0.002 0.000 0.267 109 T C 1.794 176.506 174.700 0.019 0.000 1.036 109 T CA 1.317 63.415 62.100 -0.003 0.000 1.148 109 T CB -0.683 68.183 68.868 -0.003 0.000 0.863 109 T HN 0.386 nan 8.240 nan 0.000 0.436 110 G N 1.041 109.848 108.800 0.012 0.000 2.446 110 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.217 110 G C 1.708 176.635 174.900 0.045 0.000 1.168 110 G CA 1.096 46.227 45.100 0.052 0.000 0.771 110 G HN 0.453 nan 8.290 nan 0.000 0.551 111 V N 1.516 121.362 119.914 -0.113 0.000 2.358 111 V HA -0.058 4.061 4.120 -0.002 0.000 0.246 111 V C 3.291 179.355 176.094 -0.049 0.000 1.047 111 V CA 1.774 63.915 62.300 -0.266 0.000 1.035 111 V CB -0.846 30.801 31.823 -0.292 0.000 0.658 111 V HN 0.466 nan 8.190 nan 0.000 0.452 112 A N 0.710 123.531 122.820 0.003 0.000 2.076 112 A HA -0.076 4.243 4.320 -0.002 0.000 0.220 112 A C 2.243 179.882 177.584 0.093 0.000 1.160 112 A CA 1.641 53.700 52.037 0.038 0.000 0.653 112 A CB -0.893 18.117 19.000 0.017 0.000 0.801 112 A HN 0.563 nan 8.150 nan 0.000 0.455 113 G N -2.006 106.889 108.800 0.158 0.000 2.744 113 G HA2 0.087 4.046 3.960 -0.002 0.000 0.211 113 G HA3 0.087 4.046 3.960 -0.002 0.000 0.211 113 G C 0.552 175.589 174.900 0.229 0.000 1.143 113 G CA -0.093 45.109 45.100 0.171 0.000 0.788 113 G HN 0.483 nan 8.290 nan 0.000 0.534 114 F N 1.987 121.919 119.950 -0.030 0.000 2.833 114 F HA 0.147 4.672 4.527 -0.003 0.000 0.327 114 F C 2.026 177.806 175.800 -0.034 0.000 1.184 114 F CA -0.632 57.349 58.000 -0.032 0.000 1.328 114 F CB -0.016 38.951 39.000 -0.055 0.000 1.440 114 F HN -0.034 nan 8.300 nan 0.000 0.569 115 T N -0.193 114.418 114.554 0.096 0.000 2.620 115 T HA -0.281 4.068 4.350 -0.002 0.000 0.267 115 T C 1.982 176.696 174.700 0.024 0.000 1.044 115 T CA 1.809 63.935 62.100 0.045 0.000 1.161 115 T CB -0.126 68.751 68.868 0.014 0.000 0.862 115 T HN 0.417 nan 8.240 nan 0.000 0.438 116 N N 0.867 119.571 118.700 0.005 0.000 2.188 116 N HA -0.026 4.713 4.740 -0.002 0.000 0.184 116 N C 2.188 177.694 175.510 -0.006 0.000 1.018 116 N CA 1.151 54.194 53.050 -0.011 0.000 0.858 116 N CB -0.412 38.059 38.487 -0.027 0.000 0.989 116 N HN 0.334 nan 8.380 nan 0.000 0.426 117 S N 1.499 117.215 115.700 0.026 0.000 2.387 117 S HA 0.081 4.550 4.470 -0.002 0.000 0.226 117 S C 2.196 176.778 174.600 -0.030 0.000 1.026 117 S CA 0.365 58.575 58.200 0.017 0.000 0.972 117 S CB -0.210 63.044 63.200 0.089 0.000 0.814 117 S HN 0.226 nan 8.310 nan 0.000 0.477 118 L N 1.149 122.372 121.223 -0.001 0.000 2.043 118 L HA -0.157 4.182 4.340 -0.002 0.000 0.212 118 L C 2.963 179.811 176.870 -0.038 0.000 1.075 118 L CA 1.281 56.107 54.840 -0.024 0.000 0.752 118 L CB -0.492 41.574 42.059 0.012 0.000 0.891 118 L HN 0.252 nan 8.230 nan 0.000 0.432 119 R N 0.099 120.580 120.500 -0.032 0.000 2.073 119 R HA -0.156 4.183 4.340 -0.002 0.000 0.234 119 R C 2.244 178.497 176.300 -0.078 0.000 1.134 119 R CA 1.744 57.817 56.100 -0.044 0.000 0.952 119 R CB -0.308 29.971 30.300 -0.034 0.000 0.850 119 R HN 0.356 nan 8.270 nan 0.000 0.433 120 M N 0.266 119.815 119.600 -0.084 0.000 2.132 120 M HA -0.157 4.322 4.480 -0.002 0.000 0.263 120 M C 2.312 178.499 176.300 -0.189 0.000 1.065 120 M CA 1.427 56.651 55.300 -0.126 0.000 1.122 120 M CB -0.181 32.363 32.600 -0.093 0.000 1.365 120 M HN 0.099 nan 8.290 nan 0.000 0.411 121 L N -0.527 120.612 121.223 -0.139 0.000 2.046 121 L HA -0.248 4.091 4.340 -0.002 0.000 0.208 121 L C 2.611 179.404 176.870 -0.128 0.000 1.077 121 L CA 1.355 56.137 54.840 -0.096 0.000 0.747 121 L CB -0.727 41.293 42.059 -0.065 0.000 0.896 121 L HN 0.391 nan 8.230 nan 0.000 0.432 122 Q N -0.194 119.551 119.800 -0.091 0.000 2.135 122 Q HA -0.267 4.072 4.340 -0.002 0.000 0.204 122 Q C 2.108 178.024 176.000 -0.140 0.000 0.981 122 Q CA 1.601 57.360 55.803 -0.072 0.000 0.856 122 Q CB -0.014 28.698 28.738 -0.044 0.000 0.902 122 Q HN 0.578 nan 8.270 nan 0.000 0.425 123 Q N -0.132 119.548 119.800 -0.200 0.000 2.472 123 Q HA -0.022 4.317 4.340 -0.002 0.000 0.208 123 Q C -0.329 175.436 176.000 -0.392 0.000 0.958 123 Q CA 0.243 55.907 55.803 -0.233 0.000 0.932 123 Q CB 0.360 28.984 28.738 -0.191 0.000 1.007 123 Q HN 0.160 nan 8.270 nan 0.000 0.508 124 K N 0.193 120.180 120.400 -0.687 0.000 3.167 124 K HA -0.196 4.123 4.320 -0.002 0.000 0.272 124 K C -0.874 174.895 176.600 -1.385 0.000 1.137 124 K CA 0.495 55.918 56.287 -1.439 0.000 0.800 124 K CB -1.352 30.651 32.500 -0.828 0.000 1.253 124 K HN 0.259 nan 8.250 nan 0.000 0.497 125 R N 0.292 120.280 120.500 -0.853 0.000 3.171 125 R HA 0.109 4.448 4.340 -0.002 0.000 0.241 125 R C 0.679 176.804 176.300 -0.292 0.000 1.421 125 R CA -0.384 55.429 56.100 -0.477 0.000 1.444 125 R CB -0.163 29.983 30.300 -0.256 0.000 1.247 125 R HN 0.278 nan 8.270 nan 0.000 0.636 126 W N 0.895 122.191 121.300 -0.006 0.000 2.335 126 W HA -0.172 4.488 4.660 -0.000 0.000 0.311 126 W C 1.094 177.623 176.519 0.017 0.000 1.213 126 W CA 0.773 58.124 57.345 0.009 0.000 1.274 126 W CB -0.086 29.390 29.460 0.028 0.000 1.148 126 W HN 0.410 nan 8.180 nan 0.000 0.498 127 D N 0.033 120.562 120.400 0.214 0.000 2.144 127 D HA -0.146 4.493 4.640 -0.002 0.000 0.200 127 D C 1.776 178.123 176.300 0.078 0.000 0.978 127 D CA 1.508 55.588 54.000 0.133 0.000 0.833 127 D CB -0.200 40.657 40.800 0.095 0.000 0.961 127 D HN 0.124 nan 8.370 nan 0.000 0.470 128 E N 0.513 120.734 120.200 0.035 0.000 2.077 128 E HA -0.094 4.255 4.350 -0.002 0.000 0.193 128 E C 1.996 178.606 176.600 0.016 0.000 0.989 128 E CA 1.136 57.540 56.400 0.007 0.000 0.800 128 E CB -0.229 29.452 29.700 -0.030 0.000 0.746 128 E HN 0.257 nan 8.360 nan 0.000 0.452 129 A N 0.969 123.806 122.820 0.028 0.000 1.930 129 A HA -0.029 4.290 4.320 -0.002 0.000 0.217 129 A C 2.344 179.971 177.584 0.072 0.000 1.175 129 A CA 1.584 53.637 52.037 0.026 0.000 0.627 129 A CB -0.727 18.277 19.000 0.007 0.000 0.815 129 A HN 0.282 nan 8.150 nan 0.000 0.443 130 A N -0.476 122.413 122.820 0.116 0.000 1.902 130 A HA -0.017 4.302 4.320 -0.002 0.000 0.217 130 A C 2.225 179.854 177.584 0.075 0.000 1.181 130 A CA 1.793 53.915 52.037 0.141 0.000 0.623 130 A CB -0.934 18.159 19.000 0.155 0.000 0.818 130 A HN 0.365 nan 8.150 nan 0.000 0.443 131 V N 1.108 121.045 119.914 0.037 0.000 2.295 131 V HA -0.272 3.847 4.120 -0.002 0.000 0.246 131 V C 2.512 178.591 176.094 -0.025 0.000 1.049 131 V CA 2.172 64.465 62.300 -0.012 0.000 1.024 131 V CB -0.913 30.905 31.823 -0.007 0.000 0.648 131 V HN 0.738 nan 8.190 nan 0.000 0.447 132 N N 0.100 118.803 118.700 0.004 0.000 2.166 132 N HA -0.134 4.605 4.740 -0.002 0.000 0.186 132 N C 1.888 177.427 175.510 0.048 0.000 1.019 132 N CA 1.373 54.425 53.050 0.004 0.000 0.856 132 N CB -0.072 38.417 38.487 0.005 0.000 0.993 132 N HN 0.426 nan 8.380 nan 0.000 0.426 133 L N 0.752 122.055 121.223 0.133 0.000 2.131 133 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 133 L C 2.430 179.472 176.870 0.286 0.000 1.092 133 L CA 1.103 56.140 54.840 0.328 0.000 0.759 133 L CB -0.320 42.003 42.059 0.441 0.000 0.903 133 L HN 0.171 nan 8.230 nan 0.000 0.435 134 A N -0.937 121.875 122.820 -0.014 0.000 2.119 134 A HA -0.107 4.212 4.320 -0.002 0.000 0.217 134 A C 1.452 178.824 177.584 -0.354 0.000 1.153 134 A CA 0.708 52.461 52.037 -0.473 0.000 0.692 134 A CB -0.169 18.318 19.000 -0.854 0.000 0.799 134 A HN 0.078 nan 8.150 nan 0.000 0.458 135 K N 1.600 121.925 120.400 -0.124 0.000 2.751 135 K HA 0.233 4.552 4.320 -0.002 0.000 0.252 135 K C -0.540 176.052 176.600 -0.013 0.000 1.277 135 K CA 0.318 56.563 56.287 -0.070 0.000 1.226 135 K CB -0.205 32.256 32.500 -0.065 0.000 1.658 135 K HN 0.502 nan 8.250 nan 0.000 0.303 136 S N -2.002 113.748 115.700 0.082 0.000 2.596 136 S HA 0.366 4.835 4.470 -0.002 0.000 0.270 136 S C 0.642 175.372 174.600 0.218 0.000 1.155 136 S CA -1.158 57.120 58.200 0.131 0.000 0.827 136 S CB 1.615 64.984 63.200 0.281 0.000 1.130 136 S HN 0.322 nan 8.310 nan 0.000 0.467 137 R N -0.268 120.351 120.500 0.199 0.000 2.096 137 R HA -0.160 4.179 4.340 -0.002 0.000 0.240 137 R C 1.948 178.421 176.300 0.288 0.000 1.139 137 R CA 2.341 58.564 56.100 0.205 0.000 0.952 137 R CB -0.533 29.874 30.300 0.178 0.000 0.854 137 R HN 0.807 nan 8.270 nan 0.000 0.436 138 W N 0.456 121.888 121.300 0.220 0.000 2.302 138 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 138 W C 1.928 178.592 176.519 0.241 0.000 1.241 138 W CA 2.071 59.566 57.345 0.250 0.000 1.264 138 W CB -0.924 28.757 29.460 0.369 0.000 1.154 138 W HN 0.229 nan 8.180 nan 0.000 0.483 139 Y N 1.390 121.664 120.300 -0.044 0.000 2.220 139 Y HA -0.170 4.380 4.550 -0.001 0.000 0.291 139 Y C 2.187 177.991 175.900 -0.161 0.000 1.129 139 Y CA 2.610 60.530 58.100 -0.300 0.000 1.161 139 Y CB -0.881 37.505 38.460 -0.122 0.000 0.997 139 Y HN 0.007 nan 8.280 nan 0.000 0.522 140 N N -0.486 118.307 118.700 0.155 0.000 2.166 140 N HA -0.184 4.555 4.740 -0.002 0.000 0.186 140 N C 1.639 177.124 175.510 -0.042 0.000 1.019 140 N CA 1.299 54.383 53.050 0.056 0.000 0.856 140 N CB -0.128 38.428 38.487 0.116 0.000 0.993 140 N HN 0.260 nan 8.380 nan 0.000 0.426 141 Q N -0.437 119.353 119.800 -0.016 0.000 2.163 141 Q HA 0.082 4.421 4.340 -0.002 0.000 0.198 141 Q C 0.297 176.252 176.000 -0.075 0.000 0.954 141 Q CA 1.035 56.827 55.803 -0.018 0.000 0.851 141 Q CB 0.128 28.896 28.738 0.051 0.000 0.928 141 Q HN 0.440 nan 8.270 nan 0.000 0.459 142 T N -2.831 111.630 114.554 -0.156 0.000 3.542 142 T HA 0.308 4.657 4.350 -0.002 0.000 0.276 142 T C -2.307 172.167 174.700 -0.377 0.000 1.412 142 T CA -1.499 60.484 62.100 -0.196 0.000 1.664 142 T CB 1.155 69.963 68.868 -0.100 0.000 0.863 142 T HN -0.049 nan 8.240 nan 0.000 0.661 143 P HA -0.154 nan 4.420 nan 0.000 0.215 143 P C 1.176 178.182 177.300 -0.490 0.000 1.153 143 P CA 1.300 63.982 63.100 -0.696 0.000 0.853 143 P CB 0.071 31.393 31.700 -0.629 0.000 0.788 144 N N -0.589 117.934 118.700 -0.295 0.000 2.120 144 N HA -0.146 4.593 4.740 -0.002 0.000 0.188 144 N C 2.143 177.548 175.510 -0.175 0.000 1.024 144 N CA 0.635 53.563 53.050 -0.203 0.000 0.852 144 N CB -0.344 38.058 38.487 -0.141 0.000 1.003 144 N HN 0.093 nan 8.380 nan 0.000 0.424 145 R N 1.270 121.680 120.500 -0.150 0.000 2.070 145 R HA -0.095 4.244 4.340 -0.002 0.000 0.233 145 R C 2.234 178.478 176.300 -0.094 0.000 1.137 145 R CA 1.533 57.594 56.100 -0.065 0.000 0.945 145 R CB -0.327 29.988 30.300 0.026 0.000 0.845 145 R HN 0.167 nan 8.270 nan 0.000 0.430 146 A N 2.344 124.936 122.820 -0.381 0.000 1.917 146 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 146 A C 2.099 179.575 177.584 -0.180 0.000 1.182 146 A CA 2.055 53.672 52.037 -0.701 0.000 0.633 146 A CB -0.699 17.475 19.000 -1.377 0.000 0.819 146 A HN 0.608 nan 8.150 nan 0.000 0.448 147 K N -0.538 119.773 120.400 -0.148 0.000 2.148 147 K HA -0.127 4.192 4.320 -0.002 0.000 0.204 147 K C 2.017 178.625 176.600 0.013 0.000 1.050 147 K CA 1.280 57.571 56.287 0.007 0.000 0.942 147 K CB -0.306 32.194 32.500 0.001 0.000 0.724 147 K HN 0.433 nan 8.250 nan 0.000 0.446 148 R N 0.782 121.254 120.500 -0.047 0.000 2.073 148 R HA -0.063 4.276 4.340 -0.002 0.000 0.234 148 R C 2.419 178.779 176.300 0.099 0.000 1.134 148 R CA 1.542 57.586 56.100 -0.094 0.000 0.952 148 R CB -0.409 29.687 30.300 -0.340 0.000 0.850 148 R HN 0.050 nan 8.270 nan 0.000 0.433 149 V N 1.309 121.347 119.914 0.207 0.000 2.358 149 V HA -0.220 3.899 4.120 -0.002 0.000 0.246 149 V C 2.247 178.477 176.094 0.227 0.000 1.047 149 V CA 1.620 64.067 62.300 0.245 0.000 1.035 149 V CB -0.364 31.721 31.823 0.436 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N 0.003 120.785 120.570 0.353 0.000 2.226 150 I HA -0.248 3.921 4.170 -0.002 0.000 0.245 150 I C 2.527 178.790 176.117 0.243 0.000 1.100 150 I CA 1.838 63.373 61.300 0.392 0.000 1.374 150 I CB -0.571 37.646 38.000 0.360 0.000 1.057 150 I HN 0.296 nan 8.210 nan 0.000 0.413 151 T N -0.084 114.553 114.554 0.139 0.000 2.788 151 T HA -0.149 4.200 4.350 -0.002 0.000 0.268 151 T C 1.883 176.597 174.700 0.023 0.000 1.044 151 T CA 1.891 64.036 62.100 0.075 0.000 1.139 151 T CB -0.270 68.621 68.868 0.039 0.000 0.867 151 T HN 0.390 nan 8.240 nan 0.000 0.454 152 T N 1.413 115.964 114.554 -0.006 0.000 2.746 152 T HA -0.015 4.334 4.350 -0.002 0.000 0.267 152 T C 1.590 176.158 174.700 -0.221 0.000 1.039 152 T CA 1.112 63.112 62.100 -0.167 0.000 1.142 152 T CB -0.517 68.212 68.868 -0.231 0.000 0.866 152 T HN 0.403 nan 8.240 nan 0.000 0.444 153 F N 0.824 120.722 119.950 -0.087 0.000 2.206 153 F HA 0.046 4.572 4.527 -0.001 0.000 0.298 153 F C 2.843 178.536 175.800 -0.179 0.000 1.090 153 F CA 0.563 58.487 58.000 -0.127 0.000 1.323 153 F CB -0.079 38.955 39.000 0.057 0.000 1.028 153 F HN -0.057 nan 8.300 nan 0.000 0.492 154 R N 0.215 120.808 120.500 0.155 0.000 2.080 154 R HA -0.189 4.150 4.340 -0.002 0.000 0.236 154 R C 2.270 178.517 176.300 -0.088 0.000 1.137 154 R CA 2.301 58.457 56.100 0.092 0.000 0.943 154 R CB -0.586 29.785 30.300 0.118 0.000 0.846 154 R HN 0.358 nan 8.270 nan 0.000 0.431 155 T N -4.495 109.982 114.554 -0.130 0.000 3.044 155 T HA 0.165 4.514 4.350 -0.002 0.000 0.255 155 T C 1.388 175.920 174.700 -0.280 0.000 1.073 155 T CA 0.749 62.750 62.100 -0.165 0.000 1.125 155 T CB 0.561 69.374 68.868 -0.091 0.000 0.908 155 T HN 0.448 nan 8.240 nan 0.000 0.480 156 G N 0.666 109.245 108.800 -0.368 0.000 2.162 156 G HA2 0.026 3.985 3.960 -0.002 0.000 0.260 156 G HA3 0.026 3.985 3.960 -0.002 0.000 0.260 156 G C 0.379 175.054 174.900 -0.375 0.000 0.976 156 G CA 0.073 44.919 45.100 -0.423 0.000 0.655 156 G HN 1.144 nan 8.290 nan 0.000 0.533 157 G N -2.347 106.263 108.800 -0.316 0.000 3.042 157 G HA2 0.523 4.482 3.960 -0.002 0.000 0.278 157 G HA3 0.523 4.482 3.960 -0.002 0.000 0.278 157 G C -0.071 174.674 174.900 -0.258 0.000 1.371 157 G CA -0.642 44.296 45.100 -0.270 0.000 1.009 157 G HN 0.282 nan 8.290 nan 0.000 0.523 158 W N -0.093 121.212 121.300 0.009 0.000 3.325 158 W HA 0.241 4.901 4.660 -0.001 0.000 0.370 158 W C 0.939 177.519 176.519 0.102 0.000 1.169 158 W CA -0.413 56.973 57.345 0.068 0.000 1.874 158 W CB 0.746 30.228 29.460 0.036 0.000 1.076 158 W HN 0.439 nan 8.180 nan 0.000 0.684 159 D N 0.740 121.274 120.400 0.223 0.000 2.182 159 D HA -0.196 4.443 4.640 -0.002 0.000 0.201 159 D C 2.210 178.575 176.300 0.108 0.000 0.986 159 D CA 1.532 55.618 54.000 0.143 0.000 0.847 159 D CB -0.518 40.324 40.800 0.070 0.000 0.942 159 D HN 0.212 nan 8.370 nan 0.000 0.467 160 A N -0.325 122.550 122.820 0.090 0.000 2.067 160 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 160 A C 1.406 178.835 177.584 -0.258 0.000 1.158 160 A CA 0.876 52.857 52.037 -0.093 0.000 0.661 160 A CB -0.599 18.307 19.000 -0.157 0.000 0.801 160 A HN 0.276 nan 8.150 nan 0.000 0.452 161 Y N -1.605 118.765 120.300 0.117 0.000 2.449 161 Y HA 0.165 4.714 4.550 -0.002 0.000 0.254 161 Y C 2.064 177.992 175.900 0.046 0.000 1.140 161 Y CA 0.405 58.561 58.100 0.093 0.000 1.272 161 Y CB 0.419 38.964 38.460 0.141 0.000 1.114 161 Y HN 0.038 nan 8.280 nan 0.000 0.525 162 K N 0.726 121.210 120.400 0.140 0.000 2.062 162 K HA -0.059 4.260 4.320 -0.002 0.000 0.205 162 K C 1.531 178.154 176.600 0.039 0.000 1.051 162 K CA 0.948 57.285 56.287 0.083 0.000 0.941 162 K CB -0.433 32.111 32.500 0.073 0.000 0.719 162 K HN 0.253 nan 8.250 nan 0.000 0.440 163 N N 0.563 119.274 118.700 0.018 0.000 2.007 163 N HA -0.166 4.573 4.740 -0.002 0.000 0.197 163 N C 0.694 176.201 175.510 -0.005 0.000 1.050 163 N CA 0.861 53.908 53.050 -0.005 0.000 0.856 163 N CB -0.539 37.931 38.487 -0.029 0.000 1.050 163 N HN -0.000 nan 8.380 nan 0.000 0.423 164 L N 0.000 121.215 121.223 -0.013 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 164 L CA 0.000 54.840 54.840 0.000 0.000 0.813 164 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502