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 1m16_1_B DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PKLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQFQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLVYGSQTPN EECLFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFLG LKKNGSVKRG 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 0.000 175.818 175.800 0.030 0.000 0.967 1 F CA 0.000 58.018 58.000 0.029 0.000 1.383 1 F CB 0.000 39.012 39.000 0.020 0.000 1.145 2 N N 3.316 121.995 118.700 -0.035 0.000 2.401 2 N HA 0.410 5.150 4.740 0.000 0.000 0.255 2 N C -0.496 174.919 175.510 -0.158 0.000 1.110 2 N CA 0.136 53.142 53.050 -0.073 0.000 0.949 2 N CB 1.384 39.870 38.487 -0.001 0.000 1.110 2 N HN 0.306 nan 8.380 nan 0.000 0.490 3 L N 3.616 124.704 121.223 -0.225 0.000 2.343 3 L HA 0.520 4.860 4.340 0.000 0.000 0.275 3 L C -1.930 174.861 176.870 -0.131 0.000 1.056 3 L CA -1.899 52.805 54.840 -0.228 0.000 0.804 3 L CB 1.036 42.906 42.059 -0.315 0.000 1.203 3 L HN 0.227 nan 8.230 nan 0.000 0.440 4 P HA 0.307 nan 4.420 nan 0.000 0.277 4 P C -2.572 174.672 177.300 -0.094 0.000 1.240 4 P CA -1.345 61.703 63.100 -0.086 0.000 0.798 4 P CB -0.200 31.456 31.700 -0.073 0.000 0.979 5 P HA 0.477 nan 4.420 nan 0.000 0.276 5 P C 0.004 177.242 177.300 -0.103 0.000 1.261 5 P CA 0.229 63.278 63.100 -0.085 0.000 0.800 5 P CB 0.391 32.054 31.700 -0.061 0.000 1.066 6 G N 0.455 109.183 108.800 -0.119 0.000 2.570 6 G HA2 0.084 4.044 3.960 0.000 0.000 0.686 6 G HA3 0.084 4.044 3.960 0.000 0.000 0.686 6 G C -1.017 173.721 174.900 -0.271 0.000 1.257 6 G CA -0.327 44.689 45.100 -0.140 0.000 0.846 6 G HN 1.003 nan 8.290 nan 0.000 0.627 7 N N -2.210 116.326 118.700 -0.274 0.000 3.283 7 N HA 0.742 5.482 4.740 0.000 0.000 0.338 7 N C 0.003 175.296 175.510 -0.360 0.000 1.517 7 N CA -0.896 51.880 53.050 -0.457 0.000 0.733 7 N CB 0.773 39.130 38.487 -0.216 0.000 1.797 7 N HN 0.469 nan 8.380 nan 0.000 0.637 8 Y N -2.311 118.020 120.300 0.052 0.000 2.584 8 Y HA 0.415 4.965 4.550 0.000 0.000 0.254 8 Y C 2.124 178.056 175.900 0.053 0.000 1.177 8 Y CA -0.214 57.923 58.100 0.062 0.000 1.216 8 Y CB -0.812 37.693 38.460 0.074 0.000 1.172 8 Y HN 0.749 nan 8.280 nan 0.000 0.529 9 K N 1.328 121.805 120.400 0.128 0.000 2.044 9 K HA -0.008 4.312 4.320 0.000 0.000 0.210 9 K C 1.314 177.965 176.600 0.085 0.000 1.049 9 K CA 2.006 58.348 56.287 0.091 0.000 0.927 9 K CB -0.960 31.570 32.500 0.049 0.000 0.713 9 K HN 0.391 nan 8.250 nan 0.000 0.443 10 K N 1.172 121.620 120.400 0.080 0.000 2.238 10 K HA 0.612 4.932 4.320 0.000 0.000 0.239 10 K C -2.863 173.789 176.600 0.086 0.000 0.987 10 K CA -1.911 54.416 56.287 0.066 0.000 0.857 10 K CB 0.959 33.485 32.500 0.043 0.000 1.154 10 K HN 0.249 nan 8.250 nan 0.000 0.439 11 P HA 0.360 nan 4.420 nan 0.000 0.270 11 P C -0.947 176.403 177.300 0.083 0.000 1.223 11 P CA -0.196 62.945 63.100 0.069 0.000 0.785 11 P CB 0.543 32.255 31.700 0.020 0.000 0.923 12 K N 0.300 120.773 120.400 0.123 0.000 2.533 12 K HA 0.577 4.897 4.320 0.000 0.000 0.272 12 K C -1.057 175.662 176.600 0.198 0.000 0.985 12 K CA -0.724 55.650 56.287 0.146 0.000 0.876 12 K CB 1.517 34.121 32.500 0.174 0.000 1.452 12 K HN 0.276 nan 8.250 nan 0.000 0.439 13 L N 2.664 124.014 121.223 0.212 0.000 2.295 13 L HA 0.488 4.828 4.340 0.000 0.000 0.285 13 L C -0.656 176.476 176.870 0.435 0.000 1.035 13 L CA -0.805 54.222 54.840 0.311 0.000 0.806 13 L CB 0.929 43.118 42.059 0.217 0.000 1.214 13 L HN 0.339 nan 8.230 nan 0.000 0.426 14 L N 3.977 125.503 121.223 0.505 0.000 2.270 14 L HA 0.312 4.652 4.340 0.000 0.000 0.286 14 L C -0.817 176.439 176.870 0.643 0.000 1.059 14 L CA -0.382 54.735 54.840 0.462 0.000 0.839 14 L CB 0.391 42.521 42.059 0.118 0.000 1.221 14 L HN 0.481 nan 8.230 nan 0.000 0.431 15 Y N 4.013 124.575 120.300 0.437 0.000 2.341 15 Y HA 0.317 4.867 4.550 0.000 0.000 0.340 15 Y C -0.093 175.806 175.900 -0.001 0.000 0.997 15 Y CA -0.582 57.621 58.100 0.172 0.000 1.149 15 Y CB 1.200 39.696 38.460 0.060 0.000 1.171 15 Y HN 0.573 nan 8.280 nan 0.000 0.494 16 C N 5.826 124.650 119.300 -0.792 0.000 2.369 16 C HA 0.334 4.794 4.460 0.000 0.000 0.358 16 C C 1.409 175.827 174.990 -0.953 0.000 1.274 16 C CA -0.009 58.395 59.018 -1.025 0.000 1.935 16 C CB -0.156 26.989 27.740 -0.991 0.000 2.431 16 C HN 1.127 nan 8.230 nan 0.000 0.545 17 S N 4.188 119.516 115.700 -0.620 0.000 2.356 17 S HA -0.164 4.306 4.470 0.000 0.000 0.223 17 S C 1.884 176.300 174.600 -0.307 0.000 1.032 17 S CA 1.717 59.707 58.200 -0.349 0.000 1.005 17 S CB -0.481 62.587 63.200 -0.220 0.000 0.867 17 S HN 0.913 nan 8.310 nan 0.000 0.449 18 N N 1.667 120.174 118.700 -0.321 0.000 2.096 18 N HA -0.163 4.577 4.740 0.000 0.000 0.198 18 N C 1.439 176.870 175.510 -0.132 0.000 1.017 18 N CA 2.104 55.025 53.050 -0.215 0.000 0.889 18 N CB -0.837 37.514 38.487 -0.227 0.000 1.081 18 N HN 0.478 nan 8.380 nan 0.000 0.549 19 G N -2.995 105.766 108.800 -0.064 0.000 3.192 19 G HA2 0.379 4.339 3.960 0.000 0.000 0.239 19 G HA3 0.379 4.339 3.960 0.000 0.000 0.239 19 G C 0.535 175.214 174.900 -0.368 0.000 1.084 19 G CA 0.431 45.521 45.100 -0.016 0.000 0.784 19 G HN 0.716 nan 8.290 nan 0.000 0.540 20 G N 0.470 109.028 108.800 -0.404 0.000 2.256 20 G HA2 -0.228 3.732 3.960 0.000 0.000 0.272 20 G HA3 -0.228 3.732 3.960 0.000 0.000 0.272 20 G C -0.073 174.405 174.900 -0.703 0.000 1.076 20 G CA 0.262 45.007 45.100 -0.592 0.000 0.882 20 G HN 0.729 nan 8.290 nan 0.000 0.497 21 H N -1.368 117.355 119.070 -0.578 0.000 2.525 21 H HA 0.719 5.275 4.556 0.000 0.000 0.340 21 H C -0.112 174.967 175.328 -0.415 0.000 1.168 21 H CA -1.026 54.803 56.048 -0.365 0.000 1.247 21 H CB 0.708 30.387 29.762 -0.140 0.000 1.568 21 H HN 0.118 nan 8.280 nan 0.000 0.536 22 F N 1.053 121.161 119.950 0.264 0.000 2.410 22 F HA 0.182 4.709 4.527 0.000 0.000 0.349 22 F C 0.194 176.165 175.800 0.286 0.000 1.117 22 F CA -0.906 57.269 58.000 0.291 0.000 1.104 22 F CB 0.662 39.821 39.000 0.266 0.000 1.122 22 F HN 0.292 nan 8.300 nan 0.000 0.483 23 L N 4.729 126.254 121.223 0.503 0.000 2.514 23 L HA 0.223 4.563 4.340 0.000 0.000 0.280 23 L C 0.002 177.183 176.870 0.520 0.000 1.223 23 L CA 0.533 55.610 54.840 0.394 0.000 0.864 23 L CB 0.178 42.347 42.059 0.183 0.000 1.118 23 L HN 0.783 nan 8.230 nan 0.000 0.494 24 R N 4.861 125.589 120.500 0.380 0.000 2.698 24 R HA 0.658 4.998 4.340 0.000 0.000 0.275 24 R C -1.773 174.701 176.300 0.290 0.000 1.001 24 R CA -0.690 55.626 56.100 0.360 0.000 0.896 24 R CB 1.209 31.647 30.300 0.229 0.000 1.218 24 R HN 0.724 nan 8.270 nan 0.000 0.462 25 I N 5.909 126.632 120.570 0.254 0.000 2.448 25 I HA 0.258 4.428 4.170 0.000 0.000 0.281 25 I C -0.119 175.977 176.117 -0.035 0.000 1.027 25 I CA -0.741 60.640 61.300 0.134 0.000 1.111 25 I CB 1.606 39.722 38.000 0.194 0.000 1.236 25 I HN 0.443 nan 8.210 nan 0.000 0.452 26 L N 7.027 128.185 121.223 -0.108 0.000 2.472 26 L HA 0.217 4.557 4.340 0.000 0.000 0.260 26 L C -1.115 175.599 176.870 -0.258 0.000 1.209 26 L CA -1.313 53.342 54.840 -0.308 0.000 0.817 26 L CB 0.244 42.195 42.059 -0.179 0.000 1.106 26 L HN 0.323 nan 8.230 nan 0.000 0.479 27 P HA -0.148 nan 4.420 nan 0.000 0.220 27 P C 0.539 177.801 177.300 -0.063 0.000 1.148 27 P CA 1.030 64.039 63.100 -0.151 0.000 0.803 27 P CB -0.078 31.557 31.700 -0.109 0.000 0.782 28 D N -1.658 118.707 120.400 -0.058 0.000 2.349 28 D HA 0.060 4.700 4.640 0.000 0.000 0.224 28 D C 1.442 177.751 176.300 0.015 0.000 1.029 28 D CA 0.706 54.697 54.000 -0.015 0.000 0.879 28 D CB -0.851 39.940 40.800 -0.015 0.000 0.906 28 D HN 0.236 nan 8.370 nan 0.000 0.528 29 G N -0.562 108.250 108.800 0.019 0.000 2.176 29 G HA2 -0.250 3.710 3.960 0.000 0.000 0.232 29 G HA3 -0.250 3.710 3.960 0.000 0.000 0.232 29 G C 0.371 175.321 174.900 0.084 0.000 0.986 29 G CA 0.196 45.341 45.100 0.075 0.000 0.643 29 G HN 0.439 nan 8.290 nan 0.000 0.522 30 T N 1.246 115.825 114.554 0.041 0.000 2.888 30 T HA 0.447 4.797 4.350 0.000 0.000 0.301 30 T C 0.468 175.196 174.700 0.046 0.000 1.001 30 T CA 0.223 62.348 62.100 0.042 0.000 1.147 30 T CB 2.033 70.910 68.868 0.016 0.000 0.931 30 T HN 0.473 nan 8.240 nan 0.000 0.541 31 V N 5.704 125.651 119.914 0.056 0.000 2.398 31 V HA 0.543 4.663 4.120 0.000 0.000 0.286 31 V C 0.005 176.120 176.094 0.035 0.000 1.026 31 V CA -0.623 61.706 62.300 0.049 0.000 0.868 31 V CB 1.397 33.239 31.823 0.032 0.000 0.982 31 V HN 1.074 nan 8.190 nan 0.000 0.443 32 D N 3.390 123.819 120.400 0.049 0.000 3.103 32 D HA 0.578 5.218 4.640 0.000 0.000 0.337 32 D C -0.321 176.010 176.300 0.053 0.000 1.356 32 D CA -0.273 53.743 54.000 0.026 0.000 0.951 32 D CB 1.656 42.467 40.800 0.018 0.000 1.438 32 D HN 0.687 nan 8.370 nan 0.000 0.562 33 G N -1.410 107.400 108.800 0.017 0.000 2.638 33 G HA2 0.529 4.489 3.960 0.000 0.000 0.302 33 G HA3 0.529 4.489 3.960 0.000 0.000 0.302 33 G C -1.413 173.601 174.900 0.190 0.000 1.365 33 G CA -0.452 44.694 45.100 0.077 0.000 0.987 33 G HN 0.501 nan 8.290 nan 0.000 0.495 34 T N -0.225 114.517 114.554 0.313 0.000 2.900 34 T HA 0.458 4.808 4.350 0.000 0.000 0.295 34 T C 0.864 175.793 174.700 0.381 0.000 1.044 34 T CA -0.666 61.628 62.100 0.324 0.000 0.995 34 T CB 1.693 70.705 68.868 0.240 0.000 1.072 34 T HN 0.410 nan 8.240 nan 0.000 0.473 35 R N 1.034 121.690 120.500 0.260 0.000 2.254 35 R HA 0.123 4.463 4.340 0.000 0.000 0.195 35 R C -0.151 176.348 176.300 0.332 0.000 0.957 35 R CA -0.000 56.224 56.100 0.206 0.000 1.024 35 R CB 0.174 30.480 30.300 0.010 0.000 0.952 35 R HN 0.549 nan 8.270 nan 0.000 0.484 36 D N 1.010 121.558 120.400 0.247 0.000 2.359 36 D HA 0.030 4.670 4.640 0.000 0.000 0.250 36 D C 1.189 177.552 176.300 0.105 0.000 1.264 36 D CA 0.099 54.194 54.000 0.159 0.000 0.911 36 D CB 0.929 41.787 40.800 0.096 0.000 1.056 36 D HN 0.076 nan 8.370 nan 0.000 0.499 37 R N 2.403 122.934 120.500 0.051 0.000 2.293 37 R HA -0.098 4.242 4.340 0.000 0.000 0.219 37 R C 2.037 178.236 176.300 -0.169 0.000 1.091 37 R CA 1.561 57.536 56.100 -0.208 0.000 1.004 37 R CB -1.289 28.901 30.300 -0.183 0.000 0.865 37 R HN 0.595 nan 8.270 nan 0.000 0.469 38 S N -0.176 115.478 115.700 -0.075 0.000 2.561 38 S HA -0.049 4.421 4.470 0.000 0.000 0.225 38 S C 0.601 175.150 174.600 -0.085 0.000 0.977 38 S CA 0.083 58.239 58.200 -0.073 0.000 0.926 38 S CB -0.242 62.936 63.200 -0.037 0.000 0.769 38 S HN 0.621 nan 8.310 nan 0.000 0.533 39 D N 1.119 121.475 120.400 -0.075 0.000 2.472 39 D HA 0.174 4.814 4.640 0.000 0.000 0.237 39 D C 0.965 177.170 176.300 -0.159 0.000 1.141 39 D CA 0.904 54.862 54.000 -0.069 0.000 0.875 39 D CB 0.964 41.768 40.800 0.007 0.000 1.192 39 D HN 0.531 nan 8.370 nan 0.000 0.450 40 Q N 2.475 122.126 119.800 -0.247 0.000 2.319 40 Q HA 0.032 4.372 4.340 0.000 0.000 0.202 40 Q C 0.718 176.390 176.000 -0.548 0.000 0.896 40 Q CA 0.714 56.278 55.803 -0.397 0.000 0.942 40 Q CB -0.310 28.169 28.738 -0.432 0.000 1.083 40 Q HN 0.704 nan 8.270 nan 0.000 0.510 41 H N -0.777 118.208 119.070 -0.142 0.000 2.512 41 H HA 0.343 4.900 4.556 0.000 0.000 0.276 41 H C 1.252 176.396 175.328 -0.305 0.000 1.126 41 H CA 0.139 56.072 56.048 -0.192 0.000 1.060 41 H CB 0.495 30.202 29.762 -0.091 0.000 1.646 41 H HN 0.605 nan 8.280 nan 0.000 0.571 42 I N -2.074 118.346 120.570 -0.250 0.000 3.976 42 I HA 0.248 4.418 4.170 0.000 0.000 0.337 42 I C -0.540 175.270 176.117 -0.511 0.000 1.359 42 I CA -0.457 60.684 61.300 -0.266 0.000 1.098 42 I CB 0.361 38.343 38.000 -0.030 0.000 1.027 42 I HN -0.104 nan 8.210 nan 0.000 0.394 43 Q N 1.754 121.186 119.800 -0.613 0.000 2.296 43 Q HA 0.592 4.932 4.340 0.000 0.000 0.257 43 Q C -1.388 174.233 176.000 -0.633 0.000 0.942 43 Q CA 0.195 55.725 55.803 -0.454 0.000 0.939 43 Q CB 1.155 29.735 28.738 -0.264 0.000 1.198 43 Q HN 0.242 nan 8.270 nan 0.000 0.429 44 F N 0.753 120.687 119.950 -0.026 0.000 2.551 44 F HA 0.398 4.925 4.527 0.000 0.000 0.316 44 F C -0.074 175.709 175.800 -0.028 0.000 1.089 44 F CA -1.053 56.919 58.000 -0.046 0.000 0.915 44 F CB 2.033 40.995 39.000 -0.062 0.000 1.186 44 F HN 0.286 nan 8.300 nan 0.000 0.456 45 Q N 2.758 122.649 119.800 0.151 0.000 2.400 45 Q HA 0.577 4.917 4.340 0.000 0.000 0.255 45 Q C -1.625 174.426 176.000 0.085 0.000 1.008 45 Q CA -0.377 55.483 55.803 0.096 0.000 0.841 45 Q CB 0.958 29.723 28.738 0.044 0.000 1.220 45 Q HN 0.594 nan 8.270 nan 0.000 0.474 46 L N 2.330 123.610 121.223 0.094 0.000 2.399 46 L HA 0.705 5.045 4.340 0.000 0.000 0.266 46 L C -0.077 176.717 176.870 -0.127 0.000 1.114 46 L CA 0.210 55.045 54.840 -0.008 0.000 0.804 46 L CB 1.628 43.703 42.059 0.026 0.000 1.146 46 L HN 0.851 nan 8.230 nan 0.000 0.451 47 S N 0.677 116.225 115.700 -0.254 0.000 2.570 47 S HA 0.916 5.386 4.470 0.000 0.000 0.270 47 S C -1.087 173.321 174.600 -0.320 0.000 1.149 47 S CA -0.714 57.340 58.200 -0.245 0.000 0.837 47 S CB 1.657 64.883 63.200 0.044 0.000 1.124 47 S HN 0.778 nan 8.310 nan 0.000 0.465 48 A N 0.971 123.665 122.820 -0.209 0.000 2.288 48 A HA 0.733 5.053 4.320 0.000 0.000 0.320 48 A C 0.607 178.201 177.584 0.015 0.000 1.217 48 A CA -0.521 51.448 52.037 -0.113 0.000 0.840 48 A CB 1.057 20.070 19.000 0.022 0.000 1.179 48 A HN 0.963 nan 8.150 nan 0.000 0.504 49 E N 2.142 122.314 120.200 -0.047 0.000 1.999 49 E HA 0.043 4.393 4.350 0.000 0.000 0.198 49 E C 0.709 177.320 176.600 0.019 0.000 0.960 49 E CA 1.616 58.010 56.400 -0.010 0.000 0.870 49 E CB -0.053 29.549 29.700 -0.163 0.000 0.827 49 E HN 0.623 nan 8.360 nan 0.000 0.511 50 S N -0.484 115.218 115.700 0.002 0.000 2.730 50 S HA 0.387 4.857 4.470 0.000 0.000 0.284 50 S C -0.613 174.043 174.600 0.094 0.000 1.153 50 S CA -0.789 57.440 58.200 0.047 0.000 0.995 50 S CB 1.576 64.796 63.200 0.034 0.000 1.058 50 S HN 0.221 nan 8.310 nan 0.000 0.552 51 V N 1.767 121.767 119.914 0.143 0.000 2.540 51 V HA 0.377 4.497 4.120 0.000 0.000 0.297 51 V C 1.477 177.716 176.094 0.242 0.000 1.024 51 V CA 1.281 63.703 62.300 0.203 0.000 1.105 51 V CB -0.392 31.585 31.823 0.257 0.000 0.938 51 V HN 1.279 nan 8.190 nan 0.000 0.482 52 G N 3.766 112.663 108.800 0.161 0.000 2.176 52 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 52 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 52 G C 0.026 174.991 174.900 0.107 0.000 0.979 52 G CA 0.164 45.326 45.100 0.103 0.000 0.641 52 G HN 0.703 nan 8.290 nan 0.000 0.530 53 E N 0.354 120.598 120.200 0.074 0.000 2.133 53 E HA 0.528 4.878 4.350 0.000 0.000 0.274 53 E C 0.138 176.680 176.600 -0.096 0.000 0.930 53 E CA -0.307 56.081 56.400 -0.019 0.000 0.770 53 E CB 2.378 32.034 29.700 -0.073 0.000 1.104 53 E HN 0.782 nan 8.360 nan 0.000 0.403 54 V N 0.654 120.515 119.914 -0.090 0.000 3.001 54 V HA 0.558 4.678 4.120 0.000 0.000 0.314 54 V C -1.286 174.712 176.094 -0.160 0.000 1.099 54 V CA -0.848 61.361 62.300 -0.152 0.000 0.989 54 V CB 1.166 32.939 31.823 -0.083 0.000 1.040 54 V HN 0.468 nan 8.190 nan 0.000 0.434 55 Y N 2.299 122.606 120.300 0.012 0.000 2.420 55 Y HA 0.749 5.299 4.550 0.000 0.000 0.334 55 Y C 0.166 176.089 175.900 0.039 0.000 1.094 55 Y CA -1.040 57.124 58.100 0.107 0.000 1.126 55 Y CB 1.921 40.486 38.460 0.176 0.000 1.217 55 Y HN 0.583 nan 8.280 nan 0.000 0.462 56 I N 3.398 124.087 120.570 0.198 0.000 2.437 56 I HA 0.290 4.460 4.170 0.000 0.000 0.279 56 I C -0.593 175.503 176.117 -0.035 0.000 1.028 56 I CA -0.590 60.669 61.300 -0.069 0.000 1.142 56 I CB 1.037 38.785 38.000 -0.420 0.000 1.266 56 I HN 0.397 nan 8.210 nan 0.000 0.461 57 K N 4.345 124.726 120.400 -0.031 0.000 2.206 57 K HA 0.395 4.715 4.320 0.000 0.000 0.264 57 K C -0.067 176.568 176.600 0.060 0.000 0.967 57 K CA -0.425 55.730 56.287 -0.221 0.000 0.844 57 K CB 1.607 33.803 32.500 -0.507 0.000 1.099 57 K HN 0.490 nan 8.250 nan 0.000 0.441 58 S N 2.715 118.431 115.700 0.027 0.000 2.443 58 S HA -0.017 4.453 4.470 0.000 0.000 0.284 58 S C 1.329 175.853 174.600 -0.126 0.000 1.206 58 S CA -0.059 58.124 58.200 -0.027 0.000 1.074 58 S CB 0.461 63.663 63.200 0.004 0.000 0.963 58 S HN 0.766 nan 8.310 nan 0.000 0.501 59 T N 2.378 116.834 114.554 -0.163 0.000 2.833 59 T HA -0.121 4.229 4.350 0.000 0.000 0.269 59 T C 1.450 176.086 174.700 -0.106 0.000 1.054 59 T CA 1.392 63.418 62.100 -0.124 0.000 1.135 59 T CB -0.384 68.413 68.868 -0.118 0.000 0.869 59 T HN 0.639 nan 8.240 nan 0.000 0.466 60 E N 1.653 121.784 120.200 -0.116 0.000 2.072 60 E HA -0.060 4.290 4.350 0.000 0.000 0.190 60 E C 2.340 178.934 176.600 -0.009 0.000 0.982 60 E CA 1.851 58.211 56.400 -0.067 0.000 0.803 60 E CB -0.392 29.258 29.700 -0.083 0.000 0.755 60 E HN 0.789 nan 8.360 nan 0.000 0.453 61 T N -4.637 109.919 114.554 0.002 0.000 2.990 61 T HA 0.310 4.660 4.350 0.000 0.000 0.250 61 T C 1.579 176.265 174.700 -0.024 0.000 1.041 61 T CA 0.544 62.650 62.100 0.009 0.000 1.010 61 T CB 0.429 69.312 68.868 0.024 0.000 1.003 61 T HN 0.296 nan 8.240 nan 0.000 0.499 62 G N 1.352 110.108 108.800 -0.072 0.000 2.184 62 G HA2 -0.264 3.696 3.960 0.000 0.000 0.264 62 G HA3 -0.264 3.696 3.960 0.000 0.000 0.264 62 G C -0.073 174.716 174.900 -0.185 0.000 0.975 62 G CA 0.262 45.287 45.100 -0.124 0.000 0.642 62 G HN 0.699 nan 8.290 nan 0.000 0.536 63 Q N -0.880 118.855 119.800 -0.109 0.000 2.368 63 Q HA 0.568 4.908 4.340 0.000 0.000 0.237 63 Q C -0.463 175.427 176.000 -0.183 0.000 0.987 63 Q CA -0.183 55.599 55.803 -0.035 0.000 0.896 63 Q CB 0.624 29.388 28.738 0.042 0.000 1.241 63 Q HN 0.418 nan 8.270 nan 0.000 0.485 64 Y N 0.295 120.607 120.300 0.021 0.000 2.420 64 Y HA 0.303 4.853 4.550 0.000 0.000 0.334 64 Y C -0.226 175.650 175.900 -0.040 0.000 1.094 64 Y CA -0.985 57.122 58.100 0.012 0.000 1.126 64 Y CB 0.923 39.392 38.460 0.016 0.000 1.217 64 Y HN 0.476 nan 8.280 nan 0.000 0.462 65 L N 2.923 124.194 121.223 0.080 0.000 2.410 65 L HA 0.575 4.915 4.340 0.000 0.000 0.273 65 L C -0.223 176.702 176.870 0.091 0.000 1.152 65 L CA 0.372 55.181 54.840 -0.051 0.000 0.855 65 L CB -0.243 41.633 42.059 -0.303 0.000 1.129 65 L HN 0.751 nan 8.230 nan 0.000 0.463 66 A N 6.268 129.022 122.820 -0.110 0.000 2.556 66 A HA 0.763 5.083 4.320 0.000 0.000 0.294 66 A C -1.191 176.324 177.584 -0.115 0.000 1.091 66 A CA -0.680 51.241 52.037 -0.193 0.000 0.704 66 A CB 1.506 20.090 19.000 -0.693 0.000 1.300 66 A HN 0.718 nan 8.150 nan 0.000 0.406 67 M N 2.462 122.115 119.600 0.089 0.000 2.204 67 M HA 0.386 4.866 4.480 0.000 0.000 0.293 67 M C -1.250 175.266 176.300 0.361 0.000 0.994 67 M CA -0.584 54.870 55.300 0.257 0.000 0.925 67 M CB 1.318 34.089 32.600 0.285 0.000 1.577 67 M HN 0.970 nan 8.290 nan 0.000 0.439 68 D N 2.193 122.851 120.400 0.431 0.000 2.414 68 D HA 0.146 4.786 4.640 0.000 0.000 0.251 68 D C 1.077 177.554 176.300 0.295 0.000 1.252 68 D CA 0.036 54.250 54.000 0.358 0.000 0.999 68 D CB 0.385 41.307 40.800 0.204 0.000 1.093 68 D HN 0.681 nan 8.370 nan 0.000 0.515 69 T N -4.038 110.677 114.554 0.269 0.000 3.077 69 T HA -0.114 4.237 4.350 0.000 0.000 0.269 69 T C 0.607 175.419 174.700 0.186 0.000 1.146 69 T CA 0.754 63.006 62.100 0.253 0.000 1.091 69 T CB -0.276 68.736 68.868 0.239 0.000 0.892 69 T HN 0.385 nan 8.240 nan 0.000 0.533 70 D N 0.696 121.146 120.400 0.084 0.000 2.395 70 D HA 0.266 4.906 4.640 0.000 0.000 0.213 70 D C 1.549 177.621 176.300 -0.381 0.000 1.110 70 D CA 0.564 54.544 54.000 -0.034 0.000 0.835 70 D CB 0.363 41.141 40.800 -0.036 0.000 0.965 70 D HN 0.587 nan 8.370 nan 0.000 0.505 71 G N 1.073 109.553 108.800 -0.533 0.000 2.159 71 G HA2 -0.282 3.679 3.960 0.000 0.000 0.256 71 G HA3 -0.282 3.679 3.960 0.000 0.000 0.256 71 G C 0.140 174.825 174.900 -0.358 0.000 0.977 71 G CA -0.051 44.472 45.100 -0.961 0.000 0.652 71 G HN 0.229 nan 8.290 nan 0.000 0.531 72 L N 0.853 121.996 121.223 -0.133 0.000 2.312 72 L HA 0.623 4.963 4.340 0.000 0.000 0.281 72 L C 0.776 177.740 176.870 0.157 0.000 1.070 72 L CA -0.718 54.116 54.840 -0.010 0.000 0.805 72 L CB 1.819 43.869 42.059 -0.014 0.000 1.174 72 L HN -0.029 nan 8.230 nan 0.000 0.434 73 V N 4.026 124.021 119.914 0.135 0.000 2.465 73 V HA 0.476 4.596 4.120 0.000 0.000 0.279 73 V C -0.482 175.754 176.094 0.237 0.000 1.045 73 V CA -0.375 62.023 62.300 0.164 0.000 0.938 73 V CB 0.665 32.530 31.823 0.069 0.000 0.986 73 V HN 0.726 nan 8.190 nan 0.000 0.467 74 Y N 1.714 122.055 120.300 0.068 0.000 2.670 74 Y HA 0.819 5.369 4.550 0.000 0.000 0.334 74 Y C 0.015 175.962 175.900 0.079 0.000 1.185 74 Y CA -1.401 56.734 58.100 0.058 0.000 1.053 74 Y CB 1.381 39.872 38.460 0.051 0.000 1.298 74 Y HN 0.656 nan 8.280 nan 0.000 0.459 75 G N 1.152 110.048 108.800 0.159 0.000 2.327 75 G HA2 0.439 4.399 3.960 0.000 0.000 0.302 75 G HA3 0.439 4.399 3.960 0.000 0.000 0.302 75 G C -0.872 174.146 174.900 0.197 0.000 1.113 75 G CA -0.295 44.856 45.100 0.084 0.000 0.921 75 G HN 0.786 nan 8.290 nan 0.000 0.425 76 S N 1.628 117.387 115.700 0.099 0.000 2.617 76 S HA 0.252 4.722 4.470 0.000 0.000 0.283 76 S C 1.090 175.819 174.600 0.215 0.000 1.189 76 S CA -0.637 57.699 58.200 0.226 0.000 1.036 76 S CB 1.597 64.888 63.200 0.151 0.000 1.014 76 S HN 0.485 nan 8.310 nan 0.000 0.522 77 Q N 1.331 121.243 119.800 0.186 0.000 2.311 77 Q HA 0.082 4.422 4.340 0.000 0.000 0.203 77 Q C 0.811 176.904 176.000 0.155 0.000 0.954 77 Q CA 0.891 56.784 55.803 0.151 0.000 0.885 77 Q CB -0.229 28.571 28.738 0.103 0.000 0.963 77 Q HN 0.900 nan 8.270 nan 0.000 0.471 78 T N -1.698 112.917 114.554 0.102 0.000 2.906 78 T HA 0.564 4.914 4.350 0.000 0.000 0.295 78 T C -2.918 171.623 174.700 -0.265 0.000 1.061 78 T CA -2.340 59.735 62.100 -0.041 0.000 1.000 78 T CB 2.658 71.500 68.868 -0.044 0.000 1.103 78 T HN -0.234 nan 8.240 nan 0.000 0.486 79 P HA 0.374 nan 4.420 nan 0.000 0.291 79 P C -1.069 176.004 177.300 -0.378 0.000 1.340 79 P CA -0.251 62.276 63.100 -0.955 0.000 0.799 79 P CB 0.264 30.979 31.700 -1.642 0.000 0.917 80 N N 0.837 119.462 118.700 -0.125 0.000 3.343 80 N HA 0.157 4.898 4.740 0.000 0.000 0.330 80 N C 0.968 176.510 175.510 0.053 0.000 1.560 80 N CA -0.919 52.122 53.050 -0.016 0.000 0.752 80 N CB 0.249 38.727 38.487 -0.014 0.000 1.863 80 N HN 0.207 nan 8.380 nan 0.000 0.636 81 E N -0.668 119.539 120.200 0.012 0.000 2.209 81 E HA -0.231 4.119 4.350 0.000 0.000 0.196 81 E C 0.492 177.050 176.600 -0.070 0.000 0.993 81 E CA 1.401 57.782 56.400 -0.033 0.000 0.819 81 E CB -0.386 29.281 29.700 -0.056 0.000 0.745 81 E HN 0.656 nan 8.360 nan 0.000 0.477 82 E N -0.082 120.106 120.200 -0.020 0.000 2.427 82 E HA -0.045 4.305 4.350 0.000 0.000 0.196 82 E C 1.409 177.958 176.600 -0.085 0.000 1.028 82 E CA 0.731 57.118 56.400 -0.022 0.000 0.864 82 E CB 0.110 29.875 29.700 0.108 0.000 0.813 82 E HN 0.439 nan 8.360 nan 0.000 0.514 83 C N 0.491 119.782 119.300 -0.015 0.000 2.780 83 C HA 0.237 4.697 4.460 0.000 0.000 0.267 83 C C 1.119 176.144 174.990 0.058 0.000 1.266 83 C CA -0.576 58.513 59.018 0.118 0.000 1.709 83 C CB -0.599 27.291 27.740 0.250 0.000 1.975 83 C HN 0.216 nan 8.230 nan 0.000 0.582 84 L N 1.519 122.620 121.223 -0.203 0.000 2.319 84 L HA 0.372 4.712 4.340 0.000 0.000 0.280 84 L C -0.655 175.964 176.870 -0.418 0.000 1.099 84 L CA 0.360 55.003 54.840 -0.328 0.000 0.828 84 L CB 0.327 42.171 42.059 -0.358 0.000 1.150 84 L HN 0.149 nan 8.230 nan 0.000 0.442 85 F N 3.029 122.916 119.950 -0.105 0.000 2.532 85 F HA 0.450 4.977 4.527 0.000 0.000 0.321 85 F C -0.079 175.735 175.800 0.023 0.000 1.089 85 F CA -0.694 57.305 58.000 -0.001 0.000 0.926 85 F CB 1.645 40.693 39.000 0.080 0.000 1.168 85 F HN 0.156 nan 8.300 nan 0.000 0.459 86 L N 2.636 123.966 121.223 0.178 0.000 2.295 86 L HA 0.292 4.632 4.340 0.000 0.000 0.288 86 L C 0.163 177.092 176.870 0.097 0.000 1.079 86 L CA -0.226 54.679 54.840 0.108 0.000 0.830 86 L CB 0.523 42.617 42.059 0.057 0.000 1.200 86 L HN 0.639 nan 8.230 nan 0.000 0.438 87 E N 5.300 125.535 120.200 0.057 0.000 2.152 87 E HA 0.264 4.614 4.350 0.000 0.000 0.285 87 E C -0.730 175.776 176.600 -0.156 0.000 1.043 87 E CA -0.610 55.685 56.400 -0.175 0.000 0.839 87 E CB 0.646 30.337 29.700 -0.015 0.000 1.069 87 E HN 0.442 nan 8.360 nan 0.000 0.399 88 R N 3.205 123.590 120.500 -0.193 0.000 2.837 88 R HA 0.389 4.729 4.340 0.000 0.000 0.271 88 R C -0.714 175.551 176.300 -0.058 0.000 0.993 88 R CA -1.146 54.903 56.100 -0.084 0.000 0.931 88 R CB 1.055 31.374 30.300 0.033 0.000 1.206 88 R HN 0.535 nan 8.270 nan 0.000 0.474 89 L N 1.228 122.436 121.223 -0.025 0.000 2.417 89 L HA 0.296 4.636 4.340 0.000 0.000 0.268 89 L C -0.321 176.607 176.870 0.096 0.000 1.158 89 L CA 0.350 55.200 54.840 0.018 0.000 0.819 89 L CB 0.595 42.653 42.059 -0.003 0.000 1.112 89 L HN 0.592 nan 8.230 nan 0.000 0.458 90 E N 2.598 122.888 120.200 0.150 0.000 2.290 90 E HA 0.313 4.663 4.350 0.000 0.000 0.274 90 E C -0.782 175.970 176.600 0.253 0.000 0.889 90 E CA -0.250 56.272 56.400 0.203 0.000 0.760 90 E CB 1.016 30.853 29.700 0.228 0.000 1.206 90 E HN 0.603 nan 8.360 nan 0.000 0.419 91 E N 3.068 123.383 120.200 0.192 0.000 2.722 91 E HA -0.329 4.021 4.350 0.000 0.000 0.265 91 E C -0.532 176.180 176.600 0.186 0.000 1.081 91 E CA 0.758 57.275 56.400 0.195 0.000 0.781 91 E CB -1.615 28.242 29.700 0.261 0.000 1.372 91 E HN 0.840 nan 8.360 nan 0.000 0.423 92 N N -2.329 116.455 118.700 0.139 0.000 2.753 92 N HA -0.283 4.457 4.740 0.000 0.000 0.251 92 N C 0.407 176.000 175.510 0.137 0.000 1.097 92 N CA 1.712 54.825 53.050 0.104 0.000 0.786 92 N CB -0.884 37.647 38.487 0.073 0.000 1.137 92 N HN 0.663 nan 8.380 nan 0.000 0.566 93 H N -2.597 116.477 119.070 0.007 0.000 2.612 93 H HA 0.269 4.825 4.556 0.000 0.000 0.193 93 H C -0.273 174.936 175.328 -0.199 0.000 0.875 93 H CA 0.160 56.122 56.048 -0.144 0.000 0.923 93 H CB 0.356 29.948 29.762 -0.282 0.000 1.170 93 H HN 0.160 nan 8.280 nan 0.000 0.459 94 Y N 0.869 121.158 120.300 -0.017 0.000 2.392 94 Y HA 0.380 4.930 4.550 0.000 0.000 0.323 94 Y C 0.113 176.000 175.900 -0.022 0.000 1.291 94 Y CA -0.743 57.326 58.100 -0.052 0.000 1.345 94 Y CB 0.518 39.009 38.460 0.051 0.000 1.320 94 Y HN 0.167 nan 8.280 nan 0.000 0.518 95 N N -0.029 118.792 118.700 0.202 0.000 2.399 95 N HA 0.428 5.168 4.740 0.000 0.000 0.295 95 N C -0.907 174.634 175.510 0.051 0.000 1.048 95 N CA -0.611 52.456 53.050 0.028 0.000 0.886 95 N CB 1.509 40.002 38.487 0.011 0.000 1.185 95 N HN 0.645 nan 8.380 nan 0.000 0.487 96 T N -1.449 113.023 114.554 -0.136 0.000 2.916 96 T HA 0.647 4.997 4.350 0.000 0.000 0.292 96 T C -1.187 173.344 174.700 -0.281 0.000 1.055 96 T CA -0.625 61.493 62.100 0.030 0.000 1.009 96 T CB 0.988 70.006 68.868 0.249 0.000 1.118 96 T HN 0.281 nan 8.240 nan 0.000 0.497 97 Y N 0.291 120.720 120.300 0.215 0.000 2.327 97 Y HA 0.581 5.131 4.550 0.000 0.000 0.325 97 Y C -0.271 175.788 175.900 0.266 0.000 0.999 97 Y CA -1.096 57.094 58.100 0.150 0.000 1.195 97 Y CB 1.408 39.780 38.460 -0.147 0.000 1.132 97 Y HN 0.594 nan 8.280 nan 0.000 0.455 98 I N 2.140 122.868 120.570 0.264 0.000 2.412 98 I HA 0.244 4.414 4.170 0.000 0.000 0.296 98 I C 0.326 176.493 176.117 0.084 0.000 0.987 98 I CA -0.865 60.443 61.300 0.013 0.000 1.180 98 I CB 1.779 39.599 38.000 -0.300 0.000 1.340 98 I HN 0.544 nan 8.210 nan 0.000 0.455 99 S N 5.677 121.376 115.700 -0.001 0.000 2.546 99 S HA -0.050 4.420 4.470 0.000 0.000 0.290 99 S C 1.229 175.672 174.600 -0.261 0.000 1.262 99 S CA 0.013 58.032 58.200 -0.302 0.000 1.083 99 S CB 0.315 63.516 63.200 0.002 0.000 0.859 99 S HN 0.768 nan 8.310 nan 0.000 0.495 100 K N 4.645 124.835 120.400 -0.351 0.000 2.057 100 K HA -0.126 4.194 4.320 0.000 0.000 0.207 100 K C 2.089 178.534 176.600 -0.259 0.000 1.049 100 K CA 1.492 57.635 56.287 -0.241 0.000 0.931 100 K CB -0.222 32.145 32.500 -0.221 0.000 0.714 100 K HN 0.719 nan 8.250 nan 0.000 0.440 101 K N -0.297 119.904 120.400 -0.332 0.000 2.063 101 K HA -0.148 4.172 4.320 0.000 0.000 0.208 101 K C 0.705 176.927 176.600 -0.630 0.000 1.048 101 K CA 1.327 57.334 56.287 -0.467 0.000 0.928 101 K CB 0.042 32.214 32.500 -0.546 0.000 0.713 101 K HN 0.362 nan 8.250 nan 0.000 0.442 102 H N -0.903 118.027 119.070 -0.233 0.000 2.472 102 H HA 0.241 4.797 4.556 0.000 0.000 0.287 102 H C 0.998 176.111 175.328 -0.359 0.000 1.112 102 H CA 0.335 56.157 56.048 -0.377 0.000 1.021 102 H CB 0.776 30.215 29.762 -0.539 0.000 1.635 102 H HN 0.255 nan 8.280 nan 0.000 0.559 103 A N 1.568 124.268 122.820 -0.200 0.000 1.948 103 A HA -0.216 4.104 4.320 0.000 0.000 0.220 103 A C 2.358 179.841 177.584 -0.168 0.000 1.177 103 A CA 1.719 53.653 52.037 -0.172 0.000 0.636 103 A CB -0.102 18.818 19.000 -0.134 0.000 0.815 103 A HN 0.517 nan 8.150 nan 0.000 0.449 104 E N 0.848 120.943 120.200 -0.174 0.000 2.204 104 E HA -0.221 4.129 4.350 0.000 0.000 0.195 104 E C 1.155 177.656 176.600 -0.165 0.000 0.990 104 E CA 1.594 57.908 56.400 -0.142 0.000 0.821 104 E CB -0.358 29.259 29.700 -0.137 0.000 0.750 104 E HN 0.702 nan 8.360 nan 0.000 0.477 105 K N 0.430 120.650 120.400 -0.301 0.000 2.404 105 K HA 0.100 4.420 4.320 0.000 0.000 0.194 105 K C -0.132 176.358 176.600 -0.183 0.000 1.023 105 K CA 0.062 56.128 56.287 -0.369 0.000 1.094 105 K CB 0.065 31.984 32.500 -0.968 0.000 0.841 105 K HN -0.075 nan 8.250 nan 0.000 0.523 106 N N 0.867 119.471 118.700 -0.162 0.000 2.714 106 N HA -0.163 4.577 4.740 0.000 0.000 0.253 106 N C -1.659 173.829 175.510 -0.036 0.000 1.024 106 N CA 0.765 53.706 53.050 -0.182 0.000 0.726 106 N CB -1.007 37.484 38.487 0.007 0.000 0.908 106 N HN 0.278 nan 8.380 nan 0.000 0.542 107 W N 0.884 122.047 121.300 -0.229 0.000 2.316 107 W HA 0.465 5.125 4.660 -0.000 0.000 0.308 107 W C 0.410 176.861 176.519 -0.113 0.000 1.106 107 W CA -0.608 56.692 57.345 -0.075 0.000 1.262 107 W CB -0.285 29.166 29.460 -0.015 0.000 1.233 107 W HN -0.003 nan 8.180 nan 0.000 0.447 108 F N 2.914 122.991 119.950 0.212 0.000 2.497 108 F HA 0.455 4.982 4.527 -0.000 0.000 0.331 108 F C 0.251 176.148 175.800 0.162 0.000 1.060 108 F CA -1.490 56.611 58.000 0.170 0.000 0.989 108 F CB 0.509 39.545 39.000 0.060 0.000 1.245 108 F HN -0.038 nan 8.300 nan 0.000 0.486 109 L N 1.454 122.905 121.223 0.381 0.000 2.331 109 L HA 0.770 5.110 4.340 0.000 0.000 0.278 109 L C -0.177 176.837 176.870 0.239 0.000 1.106 109 L CA 0.353 55.280 54.840 0.145 0.000 0.824 109 L CB 0.310 42.230 42.059 -0.233 0.000 1.142 109 L HN 0.647 nan 8.230 nan 0.000 0.443 110 G N 5.131 114.045 108.800 0.191 0.000 2.720 110 G HA2 0.558 4.518 3.960 0.000 0.000 0.295 110 G HA3 0.558 4.518 3.960 0.000 0.000 0.295 110 G C -2.027 172.930 174.900 0.095 0.000 1.437 110 G CA -0.778 44.444 45.100 0.203 0.000 0.886 110 G HN 0.664 nan 8.290 nan 0.000 0.509 111 L N 1.462 122.682 121.223 -0.004 0.000 2.356 111 L HA 0.461 4.801 4.340 0.000 0.000 0.277 111 L C 0.391 177.151 176.870 -0.184 0.000 0.996 111 L CA -0.996 53.777 54.840 -0.111 0.000 0.822 111 L CB 2.219 44.181 42.059 -0.162 0.000 1.256 111 L HN 0.415 nan 8.230 nan 0.000 0.413 112 K N 1.885 122.180 120.400 -0.175 0.000 2.187 112 K HA 0.124 4.444 4.320 0.000 0.000 0.247 112 K C 0.638 177.137 176.600 -0.168 0.000 1.019 112 K CA -0.361 55.835 56.287 -0.152 0.000 0.893 112 K CB 0.956 33.387 32.500 -0.115 0.000 1.025 112 K HN 0.470 nan 8.250 nan 0.000 0.500 113 K N 1.068 121.420 120.400 -0.081 0.000 2.442 113 K HA -0.130 4.190 4.320 0.000 0.000 0.198 113 K C 1.089 177.740 176.600 0.086 0.000 1.044 113 K CA 1.208 57.504 56.287 0.016 0.000 0.948 113 K CB -0.113 32.384 32.500 -0.005 0.000 0.762 113 K HN 0.493 nan 8.250 nan 0.000 0.472 114 N N -0.591 118.091 118.700 -0.030 0.000 2.270 114 N HA 0.034 4.774 4.740 0.000 0.000 0.198 114 N C 0.915 176.359 175.510 -0.110 0.000 1.117 114 N CA 0.672 53.720 53.050 -0.002 0.000 0.845 114 N CB 0.707 39.186 38.487 -0.013 0.000 0.980 114 N HN 0.157 nan 8.380 nan 0.000 0.486 115 G N -0.150 108.352 108.800 -0.497 0.000 2.179 115 G HA2 -0.309 3.651 3.960 0.000 0.000 0.260 115 G HA3 -0.309 3.651 3.960 0.000 0.000 0.260 115 G C 0.038 174.752 174.900 -0.309 0.000 0.977 115 G CA 0.478 45.133 45.100 -0.742 0.000 0.641 115 G HN 0.863 nan 8.290 nan 0.000 0.533 116 S N -0.371 115.216 115.700 -0.189 0.000 2.562 116 S HA 0.663 5.133 4.470 0.000 0.000 0.275 116 S C 0.582 175.121 174.600 -0.101 0.000 1.281 116 S CA -0.014 58.123 58.200 -0.106 0.000 1.045 116 S CB 2.413 65.573 63.200 -0.067 0.000 0.962 116 S HN 1.584 nan 8.310 nan 0.000 0.503 117 V N 2.995 122.873 119.914 -0.060 0.000 2.740 117 V HA 0.230 4.351 4.120 0.000 0.000 0.303 117 V C 0.316 176.384 176.094 -0.042 0.000 1.054 117 V CA -0.035 62.243 62.300 -0.038 0.000 1.106 117 V CB 0.372 32.187 31.823 -0.012 0.000 0.957 117 V HN 0.981 nan 8.190 nan 0.000 0.486 118 K N 5.054 125.432 120.400 -0.037 0.000 2.126 118 K HA 0.443 4.763 4.320 0.000 0.000 0.257 118 K C -0.239 176.323 176.600 -0.064 0.000 1.007 118 K CA -0.545 55.711 56.287 -0.051 0.000 0.928 118 K CB 0.818 33.287 32.500 -0.052 0.000 1.013 118 K HN 0.660 nan 8.250 nan 0.000 0.473 119 R N 0.237 120.674 120.500 -0.106 0.000 2.357 119 R HA 0.083 4.423 4.340 0.000 0.000 0.296 119 R C 1.417 177.548 176.300 -0.283 0.000 1.052 119 R CA -0.187 55.797 56.100 -0.193 0.000 0.988 119 R CB 0.938 31.116 30.300 -0.203 0.000 1.025 119 R HN 0.914 nan 8.270 nan 0.000 0.469 120 G N 4.010 112.517 108.800 -0.487 0.000 2.556 120 G HA2 -0.239 3.722 3.960 0.000 0.000 0.220 120 G HA3 -0.239 3.722 3.960 0.000 0.000 0.220 120 G C -0.948 173.526 174.900 -0.710 0.000 1.156 120 G CA 0.645 45.339 45.100 -0.676 0.000 0.766 120 G HN 0.495 nan 8.290 nan 0.000 0.583 121 P HA 0.001 nan 4.420 nan 0.000 0.226 121 P C 1.458 178.738 177.300 -0.033 0.000 1.153 121 P CA 0.666 63.613 63.100 -0.255 0.000 0.777 121 P CB 0.172 31.773 31.700 -0.165 0.000 0.794 122 R N -0.439 120.014 120.500 -0.079 0.000 2.359 122 R HA 0.155 4.495 4.340 0.000 0.000 0.231 122 R C 0.885 177.211 176.300 0.044 0.000 0.913 122 R CA 0.407 56.513 56.100 0.010 0.000 1.075 122 R CB -0.806 29.475 30.300 -0.032 0.000 1.087 122 R HN 0.286 nan 8.270 nan 0.000 0.515 123 T N -0.716 113.877 114.554 0.065 0.000 2.925 123 T HA 0.601 4.951 4.350 0.000 0.000 0.285 123 T C -0.382 174.407 174.700 0.149 0.000 1.021 123 T CA -0.690 61.418 62.100 0.014 0.000 1.042 123 T CB 1.717 70.662 68.868 0.129 0.000 1.037 123 T HN 0.473 nan 8.240 nan 0.000 0.481 124 H N -1.805 117.272 119.070 0.011 0.000 3.060 124 H HA 0.448 5.004 4.556 0.000 0.000 0.330 124 H C -1.784 173.464 175.328 -0.133 0.000 1.305 124 H CA -1.229 54.868 56.048 0.081 0.000 1.209 124 H CB -0.273 29.565 29.762 0.126 0.000 1.913 124 H HN 0.555 nan 8.280 nan 0.000 0.534 125 Y N 1.169 121.541 120.300 0.121 0.000 2.805 125 Y HA 0.261 4.811 4.550 -0.000 0.000 0.337 125 Y C 1.918 177.837 175.900 0.031 0.000 1.252 125 Y CA 2.550 60.638 58.100 -0.019 0.000 1.515 125 Y CB 0.447 39.002 38.460 0.158 0.000 1.305 125 Y HN 1.183 nan 8.280 nan 0.000 0.600 126 G N 1.443 110.309 108.800 0.110 0.000 2.238 126 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 126 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 126 G C 0.060 174.926 174.900 -0.058 0.000 0.996 126 G CA -0.266 44.874 45.100 0.066 0.000 0.632 126 G HN 0.545 nan 8.290 nan 0.000 0.503 127 Q N 0.325 119.990 119.800 -0.225 0.000 2.299 127 Q HA 0.493 4.833 4.340 0.000 0.000 0.246 127 Q C 0.914 176.751 176.000 -0.272 0.000 0.935 127 Q CA -0.535 55.095 55.803 -0.288 0.000 0.887 127 Q CB 0.889 29.343 28.738 -0.473 0.000 1.223 127 Q HN 0.050 nan 8.270 nan 0.000 0.439 128 K N 0.909 121.168 120.400 -0.236 0.000 2.296 128 K HA -0.016 4.304 4.320 0.000 0.000 0.200 128 K C 1.578 177.988 176.600 -0.316 0.000 1.048 128 K CA 0.755 56.880 56.287 -0.271 0.000 0.966 128 K CB -0.110 32.262 32.500 -0.214 0.000 0.754 128 K HN 0.659 nan 8.250 nan 0.000 0.466 129 A N 1.861 124.512 122.820 -0.282 0.000 2.067 129 A HA -0.092 4.228 4.320 0.000 0.000 0.219 129 A C 2.019 179.445 177.584 -0.264 0.000 1.158 129 A CA 1.008 52.881 52.037 -0.274 0.000 0.661 129 A CB -0.666 18.212 19.000 -0.204 0.000 0.801 129 A HN 0.434 nan 8.150 nan 0.000 0.452 130 I N -3.069 117.347 120.570 -0.258 0.000 3.578 130 I HA 0.259 4.429 4.170 0.000 0.000 0.295 130 I C -0.171 175.947 176.117 0.002 0.000 1.280 130 I CA -0.101 61.134 61.300 -0.109 0.000 1.347 130 I CB -0.129 37.608 38.000 -0.438 0.000 1.051 130 I HN -0.008 nan 8.210 nan 0.000 0.460 131 L N 1.950 123.011 121.223 -0.269 0.000 2.281 131 L HA 0.461 4.802 4.340 0.000 0.000 0.285 131 L C -0.804 175.893 176.870 -0.289 0.000 1.074 131 L CA -0.148 54.531 54.840 -0.268 0.000 0.817 131 L CB 0.446 42.059 42.059 -0.743 0.000 1.168 131 L HN 0.013 nan 8.230 nan 0.000 0.434 132 F N 3.381 123.417 119.950 0.143 0.000 2.618 132 F HA 0.730 5.257 4.527 -0.000 0.000 0.332 132 F C -0.297 175.685 175.800 0.303 0.000 1.061 132 F CA -0.790 57.339 58.000 0.216 0.000 0.974 132 F CB 1.857 41.005 39.000 0.247 0.000 1.310 132 F HN 0.136 nan 8.300 nan 0.000 0.491 133 L N 2.694 124.218 121.223 0.502 0.000 2.516 133 L HA 0.411 4.751 4.340 0.000 0.000 0.267 133 L C -2.722 174.348 176.870 0.334 0.000 0.957 133 L CA -1.696 53.346 54.840 0.337 0.000 0.860 133 L CB 2.473 44.711 42.059 0.298 0.000 1.265 133 L HN 0.248 nan 8.230 nan 0.000 0.403 134 P HA 0.231 nan 4.420 nan 0.000 0.275 134 P C -0.967 176.438 177.300 0.175 0.000 1.276 134 P CA 0.073 63.309 63.100 0.227 0.000 0.782 134 P CB 0.423 32.233 31.700 0.184 0.000 0.851 135 L N 6.227 127.575 121.223 0.208 0.000 2.334 135 L HA 0.523 4.863 4.340 0.000 0.000 0.275 135 L C -2.130 174.804 176.870 0.107 0.000 1.036 135 L CA -2.765 52.162 54.840 0.146 0.000 0.807 135 L CB 1.602 43.769 42.059 0.180 0.000 1.231 135 L HN 0.093 nan 8.230 nan 0.000 0.438 136 P HA 0.104 nan 4.420 nan 0.000 0.274 136 P C -0.442 176.865 177.300 0.012 0.000 1.231 136 P CA -0.316 62.806 63.100 0.037 0.000 0.790 136 P CB 0.939 32.650 31.700 0.019 0.000 0.951 137 V N 0.000 119.912 119.914 -0.003 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.275 62.300 -0.041 0.000 1.235 137 V CB 0.000 31.795 31.823 -0.046 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556