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 3cqa_1_A DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN AECLFLERLE ENHYNTYISK DATA SEQUENCE AHAEKNWFVG LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.826 175.800 0.043 0.000 0.967 1 F CA 0.000 58.025 58.000 0.042 0.000 1.383 1 F CB 0.000 39.019 39.000 0.031 0.000 1.145 2 N N 3.209 121.934 118.700 0.042 0.000 2.411 2 N HA 0.440 5.180 4.740 -0.001 0.000 0.259 2 N C -0.539 174.905 175.510 -0.110 0.000 1.103 2 N CA 0.175 53.219 53.050 -0.011 0.000 0.954 2 N CB 1.480 39.986 38.487 0.033 0.000 1.085 2 N HN 0.315 nan 8.380 nan 0.000 0.485 3 L N 3.736 124.861 121.223 -0.164 0.000 2.331 3 L HA 0.549 4.889 4.340 -0.001 0.000 0.275 3 L C -1.880 174.930 176.870 -0.099 0.000 1.022 3 L CA -1.864 52.861 54.840 -0.191 0.000 0.812 3 L CB 1.516 43.410 42.059 -0.274 0.000 1.257 3 L HN 0.253 nan 8.230 nan 0.000 0.435 4 P HA 0.310 nan 4.420 nan 0.000 0.276 4 P C -2.623 174.634 177.300 -0.071 0.000 1.252 4 P CA -1.163 61.902 63.100 -0.058 0.000 0.802 4 P CB -0.035 31.639 31.700 -0.042 0.000 1.035 5 P HA 0.473 nan 4.420 nan 0.000 0.279 5 P C 0.058 177.299 177.300 -0.099 0.000 1.276 5 P CA 0.134 63.191 63.100 -0.073 0.000 0.801 5 P CB 0.479 32.148 31.700 -0.053 0.000 1.127 6 G N 0.259 108.991 108.800 -0.113 0.000 2.525 6 G HA2 0.105 4.064 3.960 -0.001 0.000 0.685 6 G HA3 0.105 4.064 3.960 -0.001 0.000 0.685 6 G C -1.155 173.592 174.900 -0.256 0.000 1.290 6 G CA -0.232 44.781 45.100 -0.145 0.000 0.915 6 G HN 1.049 nan 8.290 nan 0.000 0.548 7 N N -2.880 115.641 118.700 -0.298 0.000 3.157 7 N HA 0.696 5.436 4.740 -0.001 0.000 0.291 7 N C -0.233 174.987 175.510 -0.484 0.000 1.515 7 N CA -0.887 51.889 53.050 -0.458 0.000 0.807 7 N CB 0.607 38.975 38.487 -0.198 0.000 1.672 7 N HN 0.506 nan 8.380 nan 0.000 0.592 8 Y N -0.791 119.530 120.300 0.036 0.000 2.584 8 Y HA 0.454 5.004 4.550 -0.000 0.000 0.254 8 Y C 1.252 177.169 175.900 0.029 0.000 1.177 8 Y CA -0.574 57.549 58.100 0.039 0.000 1.216 8 Y CB 0.136 38.629 38.460 0.054 0.000 1.172 8 Y HN 0.431 nan 8.280 nan 0.000 0.529 9 K N 1.056 121.515 120.400 0.099 0.000 2.074 9 K HA -0.117 4.203 4.320 -0.001 0.000 0.209 9 K C 0.346 176.981 176.600 0.059 0.000 1.048 9 K CA 1.359 57.688 56.287 0.071 0.000 0.926 9 K CB 0.039 32.559 32.500 0.032 0.000 0.713 9 K HN 0.246 nan 8.250 nan 0.000 0.444 10 K N 0.546 120.976 120.400 0.050 0.000 2.281 10 K HA 0.309 4.628 4.320 -0.001 0.000 0.242 10 K C -2.605 174.021 176.600 0.042 0.000 0.971 10 K CA -2.283 54.024 56.287 0.034 0.000 0.834 10 K CB 1.646 34.155 32.500 0.015 0.000 1.181 10 K HN -0.141 nan 8.250 nan 0.000 0.435 11 P HA 0.088 nan 4.420 nan 0.000 0.272 11 P C -0.960 176.348 177.300 0.013 0.000 1.240 11 P CA -0.119 62.989 63.100 0.012 0.000 0.791 11 P CB 0.734 32.425 31.700 -0.015 0.000 0.978 12 K N 0.389 120.796 120.400 0.012 0.000 2.495 12 K HA 0.542 4.861 4.320 -0.001 0.000 0.268 12 K C -0.502 176.106 176.600 0.013 0.000 1.008 12 K CA -0.879 55.422 56.287 0.023 0.000 0.882 12 K CB 1.564 34.100 32.500 0.061 0.000 1.443 12 K HN 0.407 nan 8.250 nan 0.000 0.447 13 L N 1.836 123.085 121.223 0.043 0.000 2.325 13 L HA 0.516 4.856 4.340 -0.001 0.000 0.278 13 L C -0.229 176.778 176.870 0.228 0.000 1.023 13 L CA -0.967 53.920 54.840 0.080 0.000 0.811 13 L CB 0.923 42.985 42.059 0.004 0.000 1.249 13 L HN 0.278 nan 8.230 nan 0.000 0.431 14 L N 3.562 124.946 121.223 0.268 0.000 2.283 14 L HA 0.315 4.655 4.340 -0.001 0.000 0.281 14 L C -0.877 176.348 176.870 0.593 0.000 1.033 14 L CA -0.513 54.525 54.840 0.331 0.000 0.848 14 L CB 0.774 42.824 42.059 -0.014 0.000 1.226 14 L HN 0.469 nan 8.230 nan 0.000 0.429 15 Y N 3.771 124.349 120.300 0.462 0.000 2.365 15 Y HA 0.214 4.763 4.550 -0.001 0.000 0.340 15 Y C 0.101 176.089 175.900 0.147 0.000 1.016 15 Y CA -0.350 57.907 58.100 0.262 0.000 1.196 15 Y CB 1.066 39.632 38.460 0.175 0.000 1.167 15 Y HN 0.590 nan 8.280 nan 0.000 0.509 16 C N 6.070 125.077 119.300 -0.490 0.000 2.394 16 C HA 0.211 4.671 4.460 -0.001 0.000 0.362 16 C C 1.831 176.339 174.990 -0.802 0.000 1.268 16 C CA 0.309 58.868 59.018 -0.766 0.000 1.828 16 C CB -0.397 26.920 27.740 -0.704 0.000 2.442 16 C HN 1.117 nan 8.230 nan 0.000 0.549 17 S N 4.022 119.401 115.700 -0.536 0.000 2.383 17 S HA -0.165 4.305 4.470 -0.001 0.000 0.229 17 S C 1.905 176.321 174.600 -0.307 0.000 1.030 17 S CA 2.267 60.285 58.200 -0.304 0.000 1.002 17 S CB -0.438 62.587 63.200 -0.292 0.000 0.829 17 S HN 0.945 nan 8.310 nan 0.000 0.467 18 N N 0.882 119.370 118.700 -0.353 0.000 2.007 18 N HA -0.078 4.662 4.740 -0.001 0.000 0.197 18 N C 1.500 176.906 175.510 -0.173 0.000 1.050 18 N CA 2.193 55.099 53.050 -0.241 0.000 0.856 18 N CB -0.891 37.450 38.487 -0.243 0.000 1.050 18 N HN 0.426 nan 8.380 nan 0.000 0.423 19 G N -3.013 105.694 108.800 -0.154 0.000 3.192 19 G HA2 0.362 4.322 3.960 -0.001 0.000 0.239 19 G HA3 0.362 4.322 3.960 -0.001 0.000 0.239 19 G C 0.603 175.294 174.900 -0.348 0.000 1.084 19 G CA 0.332 45.375 45.100 -0.094 0.000 0.784 19 G HN 0.698 nan 8.290 nan 0.000 0.540 20 G N -0.003 108.492 108.800 -0.509 0.000 2.160 20 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.244 20 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.244 20 G C -0.055 174.323 174.900 -0.870 0.000 1.022 20 G CA 0.165 44.808 45.100 -0.761 0.000 0.741 20 G HN 0.707 nan 8.290 nan 0.000 0.508 21 H N -1.211 117.486 119.070 -0.622 0.000 2.472 21 H HA 0.661 5.217 4.556 -0.000 0.000 0.335 21 H C 0.079 175.153 175.328 -0.423 0.000 1.136 21 H CA -0.383 55.410 56.048 -0.425 0.000 1.264 21 H CB 0.703 30.348 29.762 -0.195 0.000 1.486 21 H HN 0.122 nan 8.280 nan 0.000 0.517 22 F N 1.388 121.436 119.950 0.164 0.000 2.385 22 F HA 0.157 4.683 4.527 -0.001 0.000 0.336 22 F C 0.087 175.979 175.800 0.154 0.000 1.100 22 F CA -0.903 57.205 58.000 0.179 0.000 1.116 22 F CB 0.572 39.670 39.000 0.162 0.000 1.166 22 F HN 0.291 nan 8.300 nan 0.000 0.511 23 L N 4.263 125.683 121.223 0.330 0.000 2.410 23 L HA 0.293 4.633 4.340 -0.001 0.000 0.273 23 L C -0.084 176.860 176.870 0.123 0.000 1.152 23 L CA 0.230 55.169 54.840 0.165 0.000 0.855 23 L CB 0.143 42.207 42.059 0.008 0.000 1.129 23 L HN 0.692 nan 8.230 nan 0.000 0.463 24 R N 5.446 125.998 120.500 0.086 0.000 2.561 24 R HA 0.596 4.935 4.340 -0.001 0.000 0.297 24 R C -1.462 174.856 176.300 0.029 0.000 0.969 24 R CA -0.616 55.532 56.100 0.080 0.000 0.879 24 R CB 1.033 31.401 30.300 0.113 0.000 1.178 24 R HN 0.743 nan 8.270 nan 0.000 0.445 25 I N 6.555 127.139 120.570 0.023 0.000 2.359 25 I HA 0.229 4.398 4.170 -0.001 0.000 0.284 25 I C -0.103 175.978 176.117 -0.059 0.000 1.018 25 I CA -0.653 60.638 61.300 -0.016 0.000 1.173 25 I CB 1.307 39.289 38.000 -0.030 0.000 1.326 25 I HN 0.453 nan 8.210 nan 0.000 0.462 26 L N 7.799 128.959 121.223 -0.105 0.000 2.452 26 L HA 0.187 4.527 4.340 -0.001 0.000 0.267 26 L C -1.237 175.491 176.870 -0.236 0.000 1.188 26 L CA -1.326 53.365 54.840 -0.249 0.000 0.821 26 L CB 0.393 42.362 42.059 -0.151 0.000 1.102 26 L HN 0.305 nan 8.230 nan 0.000 0.470 27 P HA -0.201 nan 4.420 nan 0.000 0.217 27 P C 0.682 177.935 177.300 -0.079 0.000 1.148 27 P CA 1.231 64.226 63.100 -0.176 0.000 0.828 27 P CB 0.011 31.614 31.700 -0.162 0.000 0.783 28 D N -1.838 118.517 120.400 -0.075 0.000 2.363 28 D HA 0.030 4.670 4.640 -0.001 0.000 0.226 28 D C 1.395 177.695 176.300 -0.001 0.000 1.020 28 D CA 0.811 54.793 54.000 -0.029 0.000 0.892 28 D CB -1.004 39.780 40.800 -0.027 0.000 0.900 28 D HN 0.245 nan 8.370 nan 0.000 0.531 29 G N 0.041 108.842 108.800 0.002 0.000 2.176 29 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.253 29 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.253 29 G C 0.460 175.402 174.900 0.070 0.000 0.979 29 G CA 0.500 45.634 45.100 0.057 0.000 0.641 29 G HN 0.789 nan 8.290 nan 0.000 0.530 30 T N -1.616 112.953 114.554 0.025 0.000 2.899 30 T HA 0.709 5.059 4.350 -0.001 0.000 0.284 30 T C 0.004 174.713 174.700 0.015 0.000 1.004 30 T CA -0.229 61.888 62.100 0.028 0.000 1.043 30 T CB 2.768 71.639 68.868 0.004 0.000 1.013 30 T HN 0.878 nan 8.240 nan 0.000 0.518 31 V N 2.949 122.875 119.914 0.020 0.000 2.735 31 V HA 0.708 4.828 4.120 -0.001 0.000 0.310 31 V C -0.685 175.407 176.094 -0.004 0.000 1.061 31 V CA -0.671 61.631 62.300 0.004 0.000 0.913 31 V CB 1.720 33.545 31.823 0.002 0.000 1.005 31 V HN 1.266 nan 8.190 nan 0.000 0.428 32 D N 2.229 122.626 120.400 -0.005 0.000 3.145 32 D HA 0.591 5.231 4.640 -0.001 0.000 0.345 32 D C -0.317 175.981 176.300 -0.004 0.000 1.391 32 D CA -0.075 53.911 54.000 -0.023 0.000 0.930 32 D CB 1.368 42.149 40.800 -0.032 0.000 1.451 32 D HN 0.813 nan 8.370 nan 0.000 0.555 33 G N -1.719 107.054 108.800 -0.045 0.000 2.574 33 G HA2 0.573 4.532 3.960 -0.001 0.000 0.299 33 G HA3 0.573 4.532 3.960 -0.001 0.000 0.299 33 G C -1.396 173.575 174.900 0.118 0.000 1.298 33 G CA -0.469 44.647 45.100 0.028 0.000 0.952 33 G HN 0.555 nan 8.290 nan 0.000 0.477 34 T N -0.873 113.851 114.554 0.284 0.000 2.916 34 T HA 0.431 4.780 4.350 -0.001 0.000 0.305 34 T C 0.636 175.521 174.700 0.308 0.000 1.119 34 T CA -0.651 61.642 62.100 0.322 0.000 1.008 34 T CB 1.644 70.654 68.868 0.237 0.000 1.129 34 T HN 0.410 nan 8.240 nan 0.000 0.480 35 R N 1.131 121.738 120.500 0.178 0.000 2.300 35 R HA 0.132 4.471 4.340 -0.001 0.000 0.199 35 R C -0.141 176.308 176.300 0.248 0.000 0.920 35 R CA -0.136 55.996 56.100 0.054 0.000 1.046 35 R CB 0.141 30.378 30.300 -0.104 0.000 0.984 35 R HN 0.506 nan 8.270 nan 0.000 0.493 36 D N 1.294 121.845 120.400 0.253 0.000 2.359 36 D HA 0.008 4.648 4.640 -0.001 0.000 0.250 36 D C 0.615 177.046 176.300 0.220 0.000 1.264 36 D CA 0.060 54.181 54.000 0.203 0.000 0.911 36 D CB 0.659 41.538 40.800 0.131 0.000 1.056 36 D HN -0.018 nan 8.370 nan 0.000 0.499 37 R N 1.531 122.156 120.500 0.208 0.000 2.237 37 R HA -0.072 4.268 4.340 -0.001 0.000 0.219 37 R C 1.817 178.073 176.300 -0.074 0.000 1.080 37 R CA 1.118 57.226 56.100 0.013 0.000 0.995 37 R CB -0.074 30.268 30.300 0.070 0.000 0.875 37 R HN 0.406 nan 8.270 nan 0.000 0.462 38 S N -0.061 115.632 115.700 -0.011 0.000 2.593 38 S HA -0.026 4.444 4.470 -0.001 0.000 0.217 38 S C 0.539 175.111 174.600 -0.045 0.000 0.966 38 S CA -0.451 57.728 58.200 -0.035 0.000 0.914 38 S CB 0.021 63.215 63.200 -0.011 0.000 0.776 38 S HN 0.131 nan 8.310 nan 0.000 0.523 39 D N 1.631 122.016 120.400 -0.026 0.000 2.488 39 D HA 0.001 4.640 4.640 -0.001 0.000 0.238 39 D C 0.373 176.610 176.300 -0.106 0.000 1.138 39 D CA 0.240 54.228 54.000 -0.020 0.000 0.873 39 D CB 0.761 41.596 40.800 0.058 0.000 1.183 39 D HN 0.213 nan 8.370 nan 0.000 0.458 40 Q N 2.140 121.816 119.800 -0.205 0.000 2.320 40 Q HA -0.013 4.326 4.340 -0.001 0.000 0.201 40 Q C 0.154 175.854 176.000 -0.500 0.000 0.910 40 Q CA 0.421 56.009 55.803 -0.358 0.000 0.946 40 Q CB 0.086 28.569 28.738 -0.424 0.000 1.062 40 Q HN 0.564 nan 8.270 nan 0.000 0.503 41 H N -0.559 118.497 119.070 -0.023 0.000 2.512 41 H HA 0.214 4.770 4.556 -0.001 0.000 0.276 41 H C 1.378 176.692 175.328 -0.023 0.000 1.126 41 H CA -0.068 55.966 56.048 -0.023 0.000 1.060 41 H CB 0.327 30.084 29.762 -0.008 0.000 1.646 41 H HN 0.166 nan 8.280 nan 0.000 0.571 42 I N -2.447 118.134 120.570 0.019 0.000 4.018 42 I HA 0.229 4.398 4.170 -0.001 0.000 0.337 42 I C -0.305 175.783 176.117 -0.048 0.000 1.327 42 I CA -0.334 60.970 61.300 0.007 0.000 1.100 42 I CB 0.396 38.386 38.000 -0.016 0.000 1.025 42 I HN -0.124 nan 8.210 nan 0.000 0.396 43 Q N 3.004 122.762 119.800 -0.070 0.000 2.307 43 Q HA 0.591 4.931 4.340 -0.001 0.000 0.259 43 Q C -1.000 174.964 176.000 -0.061 0.000 0.998 43 Q CA 0.544 56.302 55.803 -0.075 0.000 0.923 43 Q CB 1.354 30.041 28.738 -0.084 0.000 1.196 43 Q HN 0.449 nan 8.270 nan 0.000 0.416 44 L N 2.051 123.240 121.223 -0.056 0.000 2.346 44 L HA 0.501 4.841 4.340 -0.001 0.000 0.276 44 L C -0.362 176.478 176.870 -0.049 0.000 1.006 44 L CA -1.230 53.568 54.840 -0.070 0.000 0.817 44 L CB 1.798 43.802 42.059 -0.093 0.000 1.272 44 L HN 0.409 nan 8.230 nan 0.000 0.421 45 Q N 2.809 122.572 119.800 -0.062 0.000 2.314 45 Q HA 0.567 4.907 4.340 -0.001 0.000 0.259 45 Q C -1.451 174.540 176.000 -0.013 0.000 0.951 45 Q CA -0.258 55.531 55.803 -0.024 0.000 0.909 45 Q CB 1.486 30.200 28.738 -0.041 0.000 1.236 45 Q HN 0.460 nan 8.270 nan 0.000 0.444 46 L N 2.501 123.754 121.223 0.050 0.000 2.360 46 L HA 0.733 5.072 4.340 -0.001 0.000 0.271 46 L C -0.328 176.499 176.870 -0.072 0.000 1.057 46 L CA 0.034 54.888 54.840 0.023 0.000 0.803 46 L CB 1.942 44.084 42.059 0.139 0.000 1.207 46 L HN 0.877 nan 8.230 nan 0.000 0.445 47 S N 0.618 116.188 115.700 -0.217 0.000 2.556 47 S HA 0.909 5.378 4.470 -0.001 0.000 0.271 47 S C -0.920 173.419 174.600 -0.434 0.000 1.135 47 S CA -0.812 57.219 58.200 -0.281 0.000 0.858 47 S CB 1.680 64.892 63.200 0.019 0.000 1.114 47 S HN 0.764 nan 8.310 nan 0.000 0.468 48 A N 0.884 123.432 122.820 -0.453 0.000 2.290 48 A HA 0.684 5.004 4.320 -0.001 0.000 0.310 48 A C 0.775 178.327 177.584 -0.053 0.000 1.202 48 A CA -0.450 51.424 52.037 -0.273 0.000 0.837 48 A CB 0.839 19.778 19.000 -0.101 0.000 1.139 48 A HN 0.995 nan 8.150 nan 0.000 0.509 49 E N 1.764 121.924 120.200 -0.067 0.000 2.075 49 E HA 0.121 4.471 4.350 -0.001 0.000 0.190 49 E C 0.270 176.872 176.600 0.005 0.000 0.969 49 E CA 1.497 57.887 56.400 -0.017 0.000 0.815 49 E CB 0.254 29.865 29.700 -0.149 0.000 0.776 49 E HN 0.550 nan 8.360 nan 0.000 0.457 50 S N -1.032 114.668 115.700 -0.000 0.000 2.618 50 S HA 0.443 4.913 4.470 -0.001 0.000 0.277 50 S C -1.270 173.380 174.600 0.083 0.000 1.138 50 S CA -0.750 57.475 58.200 0.042 0.000 0.844 50 S CB 1.883 65.102 63.200 0.031 0.000 1.127 50 S HN 0.017 nan 8.310 nan 0.000 0.474 51 V N 2.332 122.328 119.914 0.136 0.000 2.539 51 V HA 0.308 4.428 4.120 -0.001 0.000 0.300 51 V C 1.523 177.738 176.094 0.201 0.000 1.019 51 V CA 1.734 64.148 62.300 0.190 0.000 1.160 51 V CB -0.340 31.648 31.823 0.275 0.000 0.901 51 V HN 1.387 nan 8.190 nan 0.000 0.481 52 G N 3.850 112.711 108.800 0.102 0.000 2.179 52 G HA2 -0.225 3.735 3.960 -0.001 0.000 0.260 52 G HA3 -0.225 3.735 3.960 -0.001 0.000 0.260 52 G C 0.026 174.967 174.900 0.068 0.000 0.977 52 G CA 0.269 45.384 45.100 0.024 0.000 0.641 52 G HN 0.678 nan 8.290 nan 0.000 0.533 53 E N -0.097 120.134 120.200 0.051 0.000 2.187 53 E HA 0.582 4.931 4.350 -0.001 0.000 0.268 53 E C 0.029 176.580 176.600 -0.081 0.000 0.896 53 E CA -0.404 55.988 56.400 -0.013 0.000 0.766 53 E CB 2.565 32.228 29.700 -0.062 0.000 1.142 53 E HN 0.747 nan 8.360 nan 0.000 0.408 54 V N 0.159 120.033 119.914 -0.065 0.000 3.078 54 V HA 0.573 4.693 4.120 -0.001 0.000 0.311 54 V C -1.333 174.698 176.094 -0.104 0.000 1.138 54 V CA -0.899 61.335 62.300 -0.110 0.000 1.007 54 V CB 1.170 32.992 31.823 -0.002 0.000 1.045 54 V HN 0.514 nan 8.190 nan 0.000 0.432 55 Y N 1.391 121.724 120.300 0.055 0.000 2.457 55 Y HA 0.790 5.340 4.550 -0.001 0.000 0.333 55 Y C 0.089 176.033 175.900 0.074 0.000 1.119 55 Y CA -1.049 57.146 58.100 0.158 0.000 1.143 55 Y CB 1.964 40.565 38.460 0.234 0.000 1.230 55 Y HN 0.577 nan 8.280 nan 0.000 0.469 56 I N 2.986 123.703 120.570 0.244 0.000 2.439 56 I HA 0.328 4.498 4.170 -0.001 0.000 0.283 56 I C -0.790 175.285 176.117 -0.070 0.000 1.023 56 I CA -0.646 60.646 61.300 -0.014 0.000 1.100 56 I CB 1.459 39.330 38.000 -0.216 0.000 1.238 56 I HN 0.403 nan 8.210 nan 0.000 0.445 57 K N 4.468 124.763 120.400 -0.176 0.000 2.345 57 K HA 0.438 4.758 4.320 -0.001 0.000 0.255 57 K C -0.273 176.184 176.600 -0.239 0.000 0.934 57 K CA -0.478 55.589 56.287 -0.366 0.000 0.801 57 K CB 1.881 33.990 32.500 -0.652 0.000 1.137 57 K HN 0.521 nan 8.250 nan 0.000 0.424 58 S N 2.319 117.894 115.700 -0.209 0.000 2.498 58 S HA -0.019 4.451 4.470 -0.001 0.000 0.281 58 S C 1.173 175.704 174.600 -0.116 0.000 1.265 58 S CA 0.117 58.248 58.200 -0.115 0.000 1.071 58 S CB 0.502 63.668 63.200 -0.058 0.000 0.894 58 S HN 0.736 nan 8.310 nan 0.000 0.491 59 T N 2.052 116.555 114.554 -0.086 0.000 3.023 59 T HA -0.016 4.334 4.350 -0.001 0.000 0.266 59 T C 1.427 176.094 174.700 -0.055 0.000 1.093 59 T CA 0.998 63.052 62.100 -0.077 0.000 1.129 59 T CB -0.265 68.564 68.868 -0.064 0.000 0.899 59 T HN 0.645 nan 8.240 nan 0.000 0.491 60 E N 2.086 122.264 120.200 -0.037 0.000 2.076 60 E HA -0.065 4.285 4.350 -0.001 0.000 0.190 60 E C 2.285 178.899 176.600 0.024 0.000 0.979 60 E CA 1.814 58.204 56.400 -0.017 0.000 0.807 60 E CB -0.393 29.289 29.700 -0.031 0.000 0.761 60 E HN 0.730 nan 8.360 nan 0.000 0.454 61 T N -4.638 109.938 114.554 0.038 0.000 2.990 61 T HA 0.337 4.686 4.350 -0.001 0.000 0.250 61 T C 1.540 176.229 174.700 -0.019 0.000 1.041 61 T CA 0.548 62.664 62.100 0.028 0.000 1.010 61 T CB 0.509 69.403 68.868 0.043 0.000 1.003 61 T HN 0.304 nan 8.240 nan 0.000 0.499 62 G N 1.365 110.123 108.800 -0.070 0.000 2.179 62 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.260 62 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.260 62 G C -0.078 174.715 174.900 -0.178 0.000 0.977 62 G CA 0.123 45.147 45.100 -0.127 0.000 0.641 62 G HN 0.692 nan 8.290 nan 0.000 0.533 63 Q N -0.474 119.259 119.800 -0.112 0.000 2.352 63 Q HA 0.479 4.819 4.340 -0.001 0.000 0.260 63 Q C -0.515 175.385 176.000 -0.167 0.000 0.976 63 Q CA -0.075 55.696 55.803 -0.053 0.000 0.881 63 Q CB 0.585 29.320 28.738 -0.005 0.000 1.235 63 Q HN 0.429 nan 8.270 nan 0.000 0.419 64 Y N 1.077 121.357 120.300 -0.033 0.000 2.323 64 Y HA 0.216 4.766 4.550 -0.000 0.000 0.331 64 Y C 0.040 175.906 175.900 -0.057 0.000 1.092 64 Y CA -0.827 57.256 58.100 -0.028 0.000 1.150 64 Y CB 0.761 39.212 38.460 -0.014 0.000 1.200 64 Y HN 0.510 nan 8.280 nan 0.000 0.472 65 L N 3.381 124.655 121.223 0.085 0.000 2.453 65 L HA 0.555 4.895 4.340 -0.001 0.000 0.272 65 L C -0.205 176.747 176.870 0.136 0.000 1.182 65 L CA 0.323 55.169 54.840 0.009 0.000 0.858 65 L CB -0.185 41.809 42.059 -0.107 0.000 1.120 65 L HN 0.739 nan 8.230 nan 0.000 0.474 66 A N 6.061 128.823 122.820 -0.097 0.000 2.594 66 A HA 0.730 5.049 4.320 -0.001 0.000 0.291 66 A C -1.244 176.312 177.584 -0.047 0.000 1.105 66 A CA -0.686 51.255 52.037 -0.161 0.000 0.694 66 A CB 1.386 19.948 19.000 -0.731 0.000 1.291 66 A HN 0.760 nan 8.150 nan 0.000 0.410 67 M N 2.165 121.871 119.600 0.177 0.000 2.253 67 M HA 0.434 4.913 4.480 -0.001 0.000 0.314 67 M C -0.998 175.563 176.300 0.435 0.000 1.019 67 M CA -0.597 54.903 55.300 0.334 0.000 0.932 67 M CB 1.332 34.166 32.600 0.390 0.000 1.606 67 M HN 0.968 nan 8.290 nan 0.000 0.430 68 D N 1.844 122.522 120.400 0.464 0.000 2.447 68 D HA 0.082 4.722 4.640 -0.001 0.000 0.265 68 D C 0.759 177.224 176.300 0.275 0.000 1.250 68 D CA -0.254 53.960 54.000 0.357 0.000 1.046 68 D CB 0.318 41.210 40.800 0.153 0.000 1.095 68 D HN 0.581 nan 8.370 nan 0.000 0.555 69 T N -1.790 112.899 114.554 0.226 0.000 2.929 69 T HA -0.121 4.229 4.350 -0.001 0.000 0.271 69 T C 0.452 175.271 174.700 0.197 0.000 1.085 69 T CA 1.118 63.358 62.100 0.233 0.000 1.125 69 T CB -0.445 68.527 68.868 0.173 0.000 0.874 69 T HN 0.326 nan 8.240 nan 0.000 0.494 70 D N -0.216 120.247 120.400 0.104 0.000 2.388 70 D HA 0.296 4.936 4.640 -0.001 0.000 0.221 70 D C 1.347 177.521 176.300 -0.209 0.000 1.133 70 D CA 0.574 54.581 54.000 0.012 0.000 0.831 70 D CB 0.126 40.920 40.800 -0.010 0.000 0.962 70 D HN 0.516 nan 8.370 nan 0.000 0.502 71 G N 1.026 109.694 108.800 -0.220 0.000 2.148 71 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.254 71 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.254 71 G C 0.246 175.022 174.900 -0.206 0.000 0.981 71 G CA -0.158 44.633 45.100 -0.516 0.000 0.670 71 G HN 0.341 nan 8.290 nan 0.000 0.528 72 L N 0.648 121.848 121.223 -0.039 0.000 2.292 72 L HA 0.529 4.868 4.340 -0.001 0.000 0.284 72 L C 1.154 178.123 176.870 0.165 0.000 1.065 72 L CA -0.940 53.919 54.840 0.031 0.000 0.806 72 L CB 1.181 43.257 42.059 0.029 0.000 1.175 72 L HN 0.037 nan 8.230 nan 0.000 0.431 73 L N 3.988 125.288 121.223 0.129 0.000 2.439 73 L HA 0.282 4.622 4.340 -0.001 0.000 0.269 73 L C -0.524 176.481 176.870 0.225 0.000 1.179 73 L CA -0.091 54.841 54.840 0.154 0.000 0.828 73 L CB 0.428 42.524 42.059 0.063 0.000 1.106 73 L HN 0.513 nan 8.230 nan 0.000 0.467 74 Y N -0.050 120.296 120.300 0.076 0.000 2.670 74 Y HA 0.724 5.274 4.550 -0.001 0.000 0.334 74 Y C -0.298 175.646 175.900 0.072 0.000 1.185 74 Y CA -1.468 56.666 58.100 0.056 0.000 1.053 74 Y CB 1.130 39.622 38.460 0.053 0.000 1.298 74 Y HN 0.461 nan 8.280 nan 0.000 0.459 75 G N 0.921 109.803 108.800 0.136 0.000 2.322 75 G HA2 0.450 4.410 3.960 -0.001 0.000 0.309 75 G HA3 0.450 4.410 3.960 -0.001 0.000 0.309 75 G C -1.162 173.836 174.900 0.162 0.000 1.121 75 G CA -0.580 44.546 45.100 0.043 0.000 0.886 75 G HN 0.698 nan 8.290 nan 0.000 0.447 76 S N 1.177 116.926 115.700 0.082 0.000 2.489 76 S HA 0.240 4.710 4.470 -0.001 0.000 0.291 76 S C 1.121 175.846 174.600 0.208 0.000 1.151 76 S CA -0.682 57.650 58.200 0.219 0.000 1.082 76 S CB 1.441 64.741 63.200 0.165 0.000 1.019 76 S HN 0.538 nan 8.310 nan 0.000 0.492 77 Q N 1.855 121.760 119.800 0.175 0.000 2.224 77 Q HA 0.017 4.356 4.340 -0.001 0.000 0.203 77 Q C 0.900 176.993 176.000 0.156 0.000 0.970 77 Q CA 1.051 56.939 55.803 0.141 0.000 0.865 77 Q CB -0.302 28.492 28.738 0.093 0.000 0.922 77 Q HN 0.886 nan 8.270 nan 0.000 0.445 78 T N -1.542 113.073 114.554 0.102 0.000 2.907 78 T HA 0.542 4.892 4.350 -0.001 0.000 0.292 78 T C -2.841 171.727 174.700 -0.221 0.000 1.043 78 T CA -2.206 59.879 62.100 -0.025 0.000 1.003 78 T CB 2.737 71.584 68.868 -0.035 0.000 1.084 78 T HN -0.172 nan 8.240 nan 0.000 0.483 79 P HA 0.352 nan 4.420 nan 0.000 0.281 79 P C -1.221 175.909 177.300 -0.283 0.000 1.252 79 P CA -0.268 62.357 63.100 -0.792 0.000 0.778 79 P CB 0.646 31.500 31.700 -1.408 0.000 0.895 80 N N 0.966 119.605 118.700 -0.101 0.000 3.243 80 N HA 0.424 5.164 4.740 -0.001 0.000 0.280 80 N C 0.728 176.248 175.510 0.017 0.000 1.545 80 N CA -0.814 52.224 53.050 -0.019 0.000 0.854 80 N CB -0.235 38.254 38.487 0.003 0.000 1.612 80 N HN 0.119 nan 8.380 nan 0.000 0.577 81 A N -0.476 122.336 122.820 -0.013 0.000 2.024 81 A HA -0.149 4.171 4.320 -0.001 0.000 0.220 81 A C 1.304 178.827 177.584 -0.102 0.000 1.164 81 A CA 1.422 53.421 52.037 -0.063 0.000 0.643 81 A CB -0.876 18.080 19.000 -0.074 0.000 0.806 81 A HN 0.744 nan 8.150 nan 0.000 0.451 82 E N -1.228 118.949 120.200 -0.038 0.000 2.511 82 E HA -0.050 4.300 4.350 -0.001 0.000 0.196 82 E C 1.064 177.582 176.600 -0.137 0.000 1.066 82 E CA 0.434 56.814 56.400 -0.035 0.000 0.871 82 E CB -0.222 29.567 29.700 0.148 0.000 0.863 82 E HN 0.698 nan 8.360 nan 0.000 0.520 83 C N 0.532 119.777 119.300 -0.091 0.000 2.799 83 C HA 0.236 4.696 4.460 -0.001 0.000 0.267 83 C C 0.965 175.886 174.990 -0.115 0.000 1.257 83 C CA -0.492 58.537 59.018 0.018 0.000 1.702 83 C CB -0.585 27.291 27.740 0.228 0.000 1.934 83 C HN 0.241 nan 8.230 nan 0.000 0.594 84 L N 1.041 122.028 121.223 -0.394 0.000 2.326 84 L HA 0.469 4.809 4.340 -0.001 0.000 0.278 84 L C -0.704 175.779 176.870 -0.645 0.000 1.092 84 L CA 0.157 54.710 54.840 -0.479 0.000 0.810 84 L CB 0.644 42.448 42.059 -0.425 0.000 1.153 84 L HN 0.127 nan 8.230 nan 0.000 0.439 85 F N 2.602 122.506 119.950 -0.077 0.000 2.563 85 F HA 0.472 4.998 4.527 -0.000 0.000 0.316 85 F C -0.246 175.578 175.800 0.040 0.000 1.076 85 F CA -0.703 57.316 58.000 0.032 0.000 0.921 85 F CB 1.681 40.768 39.000 0.145 0.000 1.209 85 F HN 0.134 nan 8.300 nan 0.000 0.462 86 L N 2.365 123.703 121.223 0.191 0.000 2.261 86 L HA 0.340 4.679 4.340 -0.001 0.000 0.289 86 L C 0.030 176.958 176.870 0.097 0.000 1.059 86 L CA -0.278 54.628 54.840 0.110 0.000 0.816 86 L CB 0.841 42.938 42.059 0.063 0.000 1.191 86 L HN 0.641 nan 8.230 nan 0.000 0.431 87 E N 5.143 125.375 120.200 0.054 0.000 2.167 87 E HA 0.324 4.674 4.350 -0.001 0.000 0.284 87 E C -0.798 175.715 176.600 -0.145 0.000 1.016 87 E CA -0.667 55.645 56.400 -0.146 0.000 0.817 87 E CB 0.725 30.450 29.700 0.042 0.000 1.080 87 E HN 0.445 nan 8.360 nan 0.000 0.397 88 R N 3.053 123.448 120.500 -0.176 0.000 2.867 88 R HA 0.384 4.724 4.340 -0.001 0.000 0.268 88 R C -0.806 175.471 176.300 -0.038 0.000 1.014 88 R CA -1.138 54.918 56.100 -0.074 0.000 0.946 88 R CB 0.985 31.309 30.300 0.040 0.000 1.208 88 R HN 0.532 nan 8.270 nan 0.000 0.477 89 L N 1.197 122.417 121.223 -0.004 0.000 2.417 89 L HA 0.316 4.656 4.340 -0.001 0.000 0.268 89 L C -0.250 176.689 176.870 0.115 0.000 1.158 89 L CA 0.398 55.262 54.840 0.040 0.000 0.819 89 L CB 0.579 42.651 42.059 0.022 0.000 1.112 89 L HN 0.589 nan 8.230 nan 0.000 0.458 90 E N 2.065 122.368 120.200 0.171 0.000 2.331 90 E HA 0.316 4.666 4.350 -0.001 0.000 0.275 90 E C -0.868 175.887 176.600 0.259 0.000 0.895 90 E CA -0.329 56.203 56.400 0.220 0.000 0.753 90 E CB 1.180 31.028 29.700 0.246 0.000 1.216 90 E HN 0.584 nan 8.360 nan 0.000 0.434 91 E N 2.548 122.871 120.200 0.205 0.000 2.403 91 E HA -0.328 4.022 4.350 -0.001 0.000 0.241 91 E C -0.690 176.005 176.600 0.158 0.000 1.201 91 E CA 0.790 57.305 56.400 0.191 0.000 0.721 91 E CB -1.618 28.251 29.700 0.281 0.000 1.245 91 E HN 0.767 nan 8.360 nan 0.000 0.392 92 N N -1.920 116.852 118.700 0.121 0.000 2.693 92 N HA -0.282 4.457 4.740 -0.001 0.000 0.249 92 N C 0.293 175.871 175.510 0.114 0.000 1.119 92 N CA 1.694 54.795 53.050 0.086 0.000 0.717 92 N CB -0.801 37.717 38.487 0.051 0.000 1.071 92 N HN 0.664 nan 8.380 nan 0.000 0.555 93 H N -2.912 116.129 119.070 -0.047 0.000 1.801 93 H HA 0.240 4.796 4.556 -0.001 0.000 0.144 93 H C -0.357 174.831 175.328 -0.233 0.000 1.031 93 H CA 0.167 56.087 56.048 -0.212 0.000 0.932 93 H CB 0.254 29.752 29.762 -0.440 0.000 0.732 93 H HN 0.166 nan 8.280 nan 0.000 0.326 94 Y N 0.875 121.226 120.300 0.086 0.000 2.340 94 Y HA 0.385 4.935 4.550 -0.001 0.000 0.327 94 Y C 0.132 176.053 175.900 0.036 0.000 1.321 94 Y CA -0.652 57.464 58.100 0.027 0.000 1.433 94 Y CB 0.500 39.015 38.460 0.092 0.000 1.373 94 Y HN 0.169 nan 8.280 nan 0.000 0.538 95 N N -0.196 118.666 118.700 0.269 0.000 2.362 95 N HA 0.435 5.174 4.740 -0.001 0.000 0.298 95 N C -1.012 174.561 175.510 0.105 0.000 1.048 95 N CA -0.666 52.439 53.050 0.091 0.000 0.858 95 N CB 1.604 40.154 38.487 0.105 0.000 1.218 95 N HN 0.623 nan 8.380 nan 0.000 0.488 96 T N -1.499 112.994 114.554 -0.102 0.000 2.924 96 T HA 0.637 4.987 4.350 -0.001 0.000 0.291 96 T C -1.212 173.293 174.700 -0.324 0.000 1.045 96 T CA -0.616 61.518 62.100 0.055 0.000 1.015 96 T CB 0.944 69.969 68.868 0.262 0.000 1.103 96 T HN 0.279 nan 8.240 nan 0.000 0.496 97 Y N 0.503 120.974 120.300 0.285 0.000 2.327 97 Y HA 0.557 5.107 4.550 -0.001 0.000 0.325 97 Y C -0.192 175.865 175.900 0.261 0.000 0.999 97 Y CA -1.139 57.069 58.100 0.180 0.000 1.195 97 Y CB 1.352 39.749 38.460 -0.104 0.000 1.132 97 Y HN 0.592 nan 8.280 nan 0.000 0.455 98 I N 2.336 123.054 120.570 0.248 0.000 2.359 98 I HA 0.200 4.370 4.170 -0.001 0.000 0.294 98 I C 0.404 176.644 176.117 0.206 0.000 0.987 98 I CA -0.743 60.565 61.300 0.014 0.000 1.225 98 I CB 1.599 39.427 38.000 -0.287 0.000 1.366 98 I HN 0.547 nan 8.210 nan 0.000 0.466 99 S N 6.018 121.843 115.700 0.208 0.000 2.555 99 S HA -0.043 4.427 4.470 -0.001 0.000 0.293 99 S C 1.227 175.734 174.600 -0.154 0.000 1.248 99 S CA 0.002 58.186 58.200 -0.027 0.000 1.096 99 S CB 0.298 63.625 63.200 0.211 0.000 0.881 99 S HN 0.749 nan 8.310 nan 0.000 0.498 100 K N 4.519 124.745 120.400 -0.290 0.000 2.057 100 K HA -0.092 4.227 4.320 -0.001 0.000 0.207 100 K C 2.099 178.542 176.600 -0.262 0.000 1.049 100 K CA 1.375 57.526 56.287 -0.227 0.000 0.931 100 K CB -0.567 31.792 32.500 -0.234 0.000 0.714 100 K HN 0.805 nan 8.250 nan 0.000 0.440 101 A N 0.394 123.017 122.820 -0.329 0.000 2.070 101 A HA -0.137 4.182 4.320 -0.001 0.000 0.220 101 A C 0.891 178.008 177.584 -0.777 0.000 1.159 101 A CA 1.221 52.969 52.037 -0.482 0.000 0.656 101 A CB -0.332 18.386 19.000 -0.471 0.000 0.800 101 A HN 0.434 nan 8.150 nan 0.000 0.453 102 H N -1.974 116.935 119.070 -0.268 0.000 2.575 102 H HA 0.442 4.998 4.556 -0.001 0.000 0.256 102 H C 1.627 176.707 175.328 -0.414 0.000 1.162 102 H CA 0.347 56.114 56.048 -0.468 0.000 0.969 102 H CB 0.004 29.334 29.762 -0.721 0.000 1.796 102 H HN 0.475 nan 8.280 nan 0.000 0.607 103 A N 1.455 124.142 122.820 -0.223 0.000 1.972 103 A HA -0.177 4.143 4.320 -0.001 0.000 0.219 103 A C 2.316 179.806 177.584 -0.156 0.000 1.169 103 A CA 1.561 53.494 52.037 -0.172 0.000 0.635 103 A CB -0.031 18.891 19.000 -0.129 0.000 0.810 103 A HN 0.431 nan 8.150 nan 0.000 0.446 104 E N 0.856 120.954 120.200 -0.169 0.000 2.268 104 E HA -0.182 4.167 4.350 -0.001 0.000 0.195 104 E C 1.119 177.654 176.600 -0.109 0.000 0.995 104 E CA 1.427 57.758 56.400 -0.115 0.000 0.836 104 E CB -0.344 29.287 29.700 -0.115 0.000 0.763 104 E HN 0.643 nan 8.360 nan 0.000 0.491 105 K N 0.377 120.643 120.400 -0.223 0.000 2.374 105 K HA 0.090 4.410 4.320 -0.001 0.000 0.196 105 K C -0.243 176.361 176.600 0.006 0.000 1.023 105 K CA 0.014 56.194 56.287 -0.178 0.000 1.103 105 K CB 0.117 32.290 32.500 -0.545 0.000 0.848 105 K HN -0.049 nan 8.250 nan 0.000 0.528 106 N N 0.678 119.340 118.700 -0.063 0.000 2.727 106 N HA -0.160 4.579 4.740 -0.001 0.000 0.251 106 N C -1.616 173.898 175.510 0.006 0.000 1.040 106 N CA 0.770 53.749 53.050 -0.119 0.000 0.712 106 N CB -1.152 37.392 38.487 0.094 0.000 0.912 106 N HN 0.237 nan 8.380 nan 0.000 0.545 107 W N 0.727 121.899 121.300 -0.213 0.000 2.331 107 W HA 0.485 5.145 4.660 -0.001 0.000 0.306 107 W C 0.556 177.002 176.519 -0.122 0.000 1.162 107 W CA -0.481 56.815 57.345 -0.082 0.000 1.232 107 W CB -0.231 29.224 29.460 -0.008 0.000 1.235 107 W HN 0.001 nan 8.180 nan 0.000 0.479 108 F N 1.190 121.254 119.950 0.190 0.000 2.497 108 F HA 0.515 5.041 4.527 -0.000 0.000 0.331 108 F C 0.358 176.252 175.800 0.157 0.000 1.060 108 F CA -1.395 56.702 58.000 0.162 0.000 0.989 108 F CB 0.453 39.489 39.000 0.059 0.000 1.245 108 F HN -0.282 nan 8.300 nan 0.000 0.486 109 V N 1.205 121.354 119.914 0.392 0.000 2.530 109 V HA 0.644 4.764 4.120 -0.001 0.000 0.282 109 V C 0.301 176.598 176.094 0.339 0.000 1.048 109 V CA -0.064 62.350 62.300 0.190 0.000 0.997 109 V CB 0.575 32.335 31.823 -0.105 0.000 0.987 109 V HN 0.869 nan 8.190 nan 0.000 0.477 110 G N 4.522 113.465 108.800 0.238 0.000 2.759 110 G HA2 0.651 4.610 3.960 -0.001 0.000 0.297 110 G HA3 0.651 4.610 3.960 -0.001 0.000 0.297 110 G C -1.709 173.243 174.900 0.088 0.000 1.434 110 G CA -0.665 44.540 45.100 0.175 0.000 0.980 110 G HN 0.571 nan 8.290 nan 0.000 0.531 111 L N 1.462 122.682 121.223 -0.004 0.000 2.341 111 L HA 0.494 4.834 4.340 -0.001 0.000 0.278 111 L C 0.412 177.202 176.870 -0.133 0.000 1.005 111 L CA -0.913 53.885 54.840 -0.070 0.000 0.818 111 L CB 2.290 44.307 42.059 -0.070 0.000 1.259 111 L HN 0.411 nan 8.230 nan 0.000 0.418 112 K N 1.575 121.896 120.400 -0.131 0.000 2.120 112 K HA 0.209 4.528 4.320 -0.001 0.000 0.245 112 K C 0.682 177.214 176.600 -0.113 0.000 1.024 112 K CA -0.474 55.743 56.287 -0.115 0.000 0.906 112 K CB 0.972 33.413 32.500 -0.098 0.000 1.051 112 K HN 0.420 nan 8.250 nan 0.000 0.491 113 K N 0.872 121.232 120.400 -0.067 0.000 2.280 113 K HA -0.144 4.176 4.320 -0.001 0.000 0.202 113 K C 1.172 177.799 176.600 0.046 0.000 1.047 113 K CA 1.474 57.758 56.287 -0.005 0.000 0.942 113 K CB -0.158 32.331 32.500 -0.018 0.000 0.739 113 K HN 0.492 nan 8.250 nan 0.000 0.457 114 N N -0.242 118.433 118.700 -0.043 0.000 2.398 114 N HA 0.013 4.752 4.740 -0.001 0.000 0.188 114 N C 0.924 176.316 175.510 -0.197 0.000 1.122 114 N CA 0.815 53.839 53.050 -0.044 0.000 0.866 114 N CB 0.555 39.016 38.487 -0.043 0.000 0.970 114 N HN 0.206 nan 8.380 nan 0.000 0.462 115 G N -1.459 107.038 108.800 -0.506 0.000 2.175 115 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.244 115 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.244 115 G C -0.105 174.564 174.900 -0.384 0.000 0.982 115 G CA 0.284 44.843 45.100 -0.902 0.000 0.641 115 G HN 0.450 nan 8.290 nan 0.000 0.527 116 S N -0.311 115.253 115.700 -0.226 0.000 2.610 116 S HA 0.554 5.024 4.470 -0.001 0.000 0.273 116 S C 0.908 175.442 174.600 -0.110 0.000 1.274 116 S CA -0.161 57.960 58.200 -0.132 0.000 1.023 116 S CB 1.276 64.421 63.200 -0.092 0.000 0.962 116 S HN 0.567 nan 8.310 nan 0.000 0.523 117 C N 2.707 121.964 119.300 -0.070 0.000 2.604 117 C HA 0.312 4.772 4.460 -0.001 0.000 0.396 117 C C 0.970 175.928 174.990 -0.053 0.000 1.282 117 C CA -0.652 58.340 59.018 -0.044 0.000 2.292 117 C CB -0.377 27.352 27.740 -0.019 0.000 2.633 117 C HN 0.731 nan 8.230 nan 0.000 0.620 118 K N 0.984 121.356 120.400 -0.048 0.000 2.118 118 K HA 0.379 4.698 4.320 -0.001 0.000 0.264 118 K C 0.123 176.666 176.600 -0.096 0.000 1.000 118 K CA -0.377 55.866 56.287 -0.073 0.000 0.929 118 K CB 0.798 33.253 32.500 -0.075 0.000 1.021 118 K HN 0.585 nan 8.250 nan 0.000 0.463 119 R N 0.417 120.828 120.500 -0.148 0.000 2.459 119 R HA 0.075 4.415 4.340 -0.001 0.000 0.281 119 R C 1.300 177.375 176.300 -0.375 0.000 1.050 119 R CA 0.217 56.178 56.100 -0.233 0.000 1.055 119 R CB 0.804 30.961 30.300 -0.238 0.000 1.045 119 R HN 0.873 nan 8.270 nan 0.000 0.495 120 G N 4.328 112.779 108.800 -0.580 0.000 2.681 120 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.220 120 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.220 120 G C -1.059 173.216 174.900 -1.042 0.000 1.210 120 G CA 0.741 45.294 45.100 -0.912 0.000 0.783 120 G HN 0.595 nan 8.290 nan 0.000 0.609 121 P HA -0.066 nan 4.420 nan 0.000 0.219 121 P C 1.770 178.889 177.300 -0.302 0.000 1.146 121 P CA 0.902 63.717 63.100 -0.475 0.000 0.808 121 P CB 0.044 31.583 31.700 -0.268 0.000 0.779 122 R N -0.826 119.481 120.500 -0.322 0.000 2.299 122 R HA 0.085 4.424 4.340 -0.001 0.000 0.197 122 R C 0.974 177.051 176.300 -0.371 0.000 0.971 122 R CA 0.633 56.606 56.100 -0.213 0.000 1.030 122 R CB -1.166 29.056 30.300 -0.129 0.000 0.932 122 R HN 0.322 nan 8.270 nan 0.000 0.477 123 T N -0.589 113.704 114.554 -0.436 0.000 2.922 123 T HA 0.411 4.761 4.350 -0.001 0.000 0.285 123 T C -0.049 174.297 174.700 -0.591 0.000 1.005 123 T CA -0.425 61.482 62.100 -0.321 0.000 1.061 123 T CB 1.708 70.587 68.868 0.019 0.000 1.007 123 T HN 0.162 nan 8.240 nan 0.000 0.502 124 H N -0.184 118.887 119.070 0.002 0.000 3.094 124 H HA 0.187 4.743 4.556 -0.001 0.000 0.346 124 H C -1.186 174.068 175.328 -0.122 0.000 1.238 124 H CA -0.658 55.435 56.048 0.076 0.000 1.209 124 H CB 0.620 30.439 29.762 0.094 0.000 1.911 124 H HN 0.632 nan 8.280 nan 0.000 0.540 125 Y N 0.505 120.898 120.300 0.156 0.000 2.702 125 Y HA 0.198 4.747 4.550 -0.001 0.000 0.336 125 Y C 1.729 177.625 175.900 -0.007 0.000 1.235 125 Y CA 2.561 60.667 58.100 0.010 0.000 1.492 125 Y CB 0.334 38.895 38.460 0.168 0.000 1.308 125 Y HN 1.041 nan 8.280 nan 0.000 0.589 126 G N 1.528 110.399 108.800 0.119 0.000 2.232 126 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.226 126 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.226 126 G C 0.081 174.967 174.900 -0.024 0.000 0.996 126 G CA -0.215 44.916 45.100 0.052 0.000 0.626 126 G HN 0.549 nan 8.290 nan 0.000 0.509 127 Q N 0.203 119.954 119.800 -0.082 0.000 2.306 127 Q HA 0.503 4.843 4.340 -0.001 0.000 0.241 127 Q C 0.927 176.816 176.000 -0.184 0.000 0.948 127 Q CA -0.534 55.199 55.803 -0.117 0.000 0.886 127 Q CB 0.833 29.494 28.738 -0.129 0.000 1.227 127 Q HN 0.057 nan 8.270 nan 0.000 0.457 128 K N 0.766 121.057 120.400 -0.182 0.000 2.296 128 K HA -0.010 4.310 4.320 -0.001 0.000 0.200 128 K C 1.665 178.075 176.600 -0.317 0.000 1.048 128 K CA 0.776 56.909 56.287 -0.257 0.000 0.966 128 K CB -0.144 32.230 32.500 -0.210 0.000 0.754 128 K HN 0.670 nan 8.250 nan 0.000 0.466 129 A N 2.072 124.740 122.820 -0.255 0.000 2.024 129 A HA -0.126 4.194 4.320 -0.001 0.000 0.220 129 A C 2.018 179.413 177.584 -0.314 0.000 1.164 129 A CA 1.279 53.159 52.037 -0.261 0.000 0.643 129 A CB -0.704 18.197 19.000 -0.166 0.000 0.806 129 A HN 0.455 nan 8.150 nan 0.000 0.451 130 I N -3.289 117.097 120.570 -0.308 0.000 3.793 130 I HA 0.302 4.471 4.170 -0.001 0.000 0.315 130 I C -0.223 175.787 176.117 -0.177 0.000 1.275 130 I CA -0.182 60.999 61.300 -0.198 0.000 1.214 130 I CB -0.077 37.640 38.000 -0.471 0.000 1.018 130 I HN -0.015 nan 8.210 nan 0.000 0.439 131 L N 2.137 123.092 121.223 -0.446 0.000 2.265 131 L HA 0.455 4.795 4.340 -0.001 0.000 0.288 131 L C -0.985 175.568 176.870 -0.528 0.000 1.058 131 L CA -0.171 54.403 54.840 -0.443 0.000 0.809 131 L CB 0.591 42.132 42.059 -0.863 0.000 1.179 131 L HN 0.022 nan 8.230 nan 0.000 0.429 132 F N 3.403 123.424 119.950 0.117 0.000 2.546 132 F HA 0.592 5.118 4.527 -0.000 0.000 0.320 132 F C -0.142 175.866 175.800 0.347 0.000 1.076 132 F CA -0.635 57.502 58.000 0.228 0.000 0.928 132 F CB 1.908 41.072 39.000 0.273 0.000 1.189 132 F HN 0.183 nan 8.300 nan 0.000 0.465 133 L N 4.636 126.177 121.223 0.531 0.000 2.325 133 L HA 0.454 4.794 4.340 -0.001 0.000 0.281 133 L C -2.491 174.582 176.870 0.339 0.000 1.004 133 L CA -1.988 53.067 54.840 0.358 0.000 0.823 133 L CB 2.199 44.437 42.059 0.299 0.000 1.236 133 L HN 0.283 nan 8.230 nan 0.000 0.415 134 P HA 0.245 nan 4.420 nan 0.000 0.287 134 P C -1.082 176.299 177.300 0.135 0.000 1.307 134 P CA -0.130 63.089 63.100 0.199 0.000 0.777 134 P CB 0.783 32.581 31.700 0.164 0.000 0.883 135 L N 6.122 127.435 121.223 0.150 0.000 2.331 135 L HA 0.530 4.870 4.340 -0.001 0.000 0.275 135 L C -2.248 174.650 176.870 0.048 0.000 1.022 135 L CA -2.969 51.926 54.840 0.091 0.000 0.812 135 L CB 1.529 43.661 42.059 0.121 0.000 1.257 135 L HN 0.095 nan 8.230 nan 0.000 0.435 136 P HA 0.049 nan 4.420 nan 0.000 0.269 136 P C -0.358 176.929 177.300 -0.021 0.000 1.215 136 P CA -0.350 62.750 63.100 -0.001 0.000 0.780 136 P CB 0.703 32.399 31.700 -0.007 0.000 0.898 137 V N 0.000 119.894 119.914 -0.034 0.000 2.409 137 V HA 0.000 4.120 4.120 -0.001 0.000 0.244 137 V CA 0.000 62.263 62.300 -0.062 0.000 1.235 137 V CB 0.000 31.786 31.823 -0.062 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556