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 3fji_1_D DATA FIRST_RESID 1 DATA SEQUENCE FNLPPGNYKK PVLLYCSNGG HFLRILPDGT VDGTRDRSDQ HIQLQLSAES DATA SEQUENCE VGEVYIKSTE TGQYLAMDTD GLLYGSQTPN EEILFLERLE ENHYNTYISK DATA SEQUENCE KHAEKNWFVG 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 0.000 175.817 175.800 0.028 0.000 0.967 1 F CA 0.000 58.019 58.000 0.032 0.000 1.383 1 F CB 0.000 39.014 39.000 0.023 0.000 1.145 2 N N 3.404 122.094 118.700 -0.016 0.000 2.431 2 N HA 0.333 5.074 4.740 0.000 0.000 0.265 2 N C -0.384 175.030 175.510 -0.161 0.000 1.184 2 N CA 0.359 53.370 53.050 -0.064 0.000 0.943 2 N CB 1.199 39.671 38.487 -0.025 0.000 1.080 2 N HN 0.308 nan 8.380 nan 0.000 0.477 3 L N 3.905 125.005 121.223 -0.204 0.000 2.352 3 L HA 0.579 4.919 4.340 0.000 0.000 0.269 3 L C -1.781 175.022 176.870 -0.112 0.000 1.034 3 L CA -1.664 53.050 54.840 -0.210 0.000 0.806 3 L CB 1.538 43.434 42.059 -0.270 0.000 1.244 3 L HN 0.291 nan 8.230 nan 0.000 0.447 4 P HA 0.461 nan 4.420 nan 0.000 0.286 4 P C -2.719 174.536 177.300 -0.074 0.000 1.292 4 P CA -1.873 61.187 63.100 -0.067 0.000 0.842 4 P CB 0.066 31.732 31.700 -0.057 0.000 1.207 5 P HA 0.068 nan 4.420 nan 0.000 0.269 5 P C 1.320 178.527 177.300 -0.155 0.000 1.215 5 P CA 0.167 63.221 63.100 -0.076 0.000 0.780 5 P CB -0.088 31.578 31.700 -0.057 0.000 0.898 6 G N 2.255 110.968 108.800 -0.145 0.000 2.940 6 G HA2 -0.356 3.604 3.960 0.000 0.000 0.215 6 G HA3 -0.356 3.604 3.960 0.000 0.000 0.215 6 G C 0.023 174.530 174.900 -0.656 0.000 1.322 6 G CA 1.174 46.103 45.100 -0.284 0.000 0.781 6 G HN 0.716 nan 8.290 nan 0.000 0.728 7 N N -1.944 116.531 118.700 -0.375 0.000 2.771 7 N HA -0.135 4.605 4.740 0.000 0.000 0.249 7 N C -0.191 175.100 175.510 -0.364 0.000 1.069 7 N CA 1.094 53.961 53.050 -0.306 0.000 0.688 7 N CB -1.408 36.940 38.487 -0.233 0.000 0.928 7 N HN 0.542 nan 8.380 nan 0.000 0.551 8 Y N -1.078 119.251 120.300 0.049 0.000 2.425 8 Y HA 0.279 4.829 4.550 0.000 0.000 0.261 8 Y C 1.704 177.630 175.900 0.042 0.000 1.084 8 Y CA -0.270 57.861 58.100 0.051 0.000 1.248 8 Y CB 0.257 38.748 38.460 0.051 0.000 1.270 8 Y HN 0.042 nan 8.280 nan 0.000 0.524 9 K N 1.276 121.772 120.400 0.161 0.000 2.026 9 K HA -0.060 4.260 4.320 0.000 0.000 0.208 9 K C 0.188 176.834 176.600 0.077 0.000 1.048 9 K CA 1.269 57.618 56.287 0.105 0.000 0.929 9 K CB -0.048 32.493 32.500 0.069 0.000 0.713 9 K HN 0.143 nan 8.250 nan 0.000 0.439 10 K N 1.461 121.896 120.400 0.060 0.000 2.203 10 K HA 0.277 4.597 4.320 0.000 0.000 0.251 10 K C -2.618 174.010 176.600 0.047 0.000 0.944 10 K CA -2.301 54.012 56.287 0.043 0.000 0.829 10 K CB 1.422 33.937 32.500 0.025 0.000 1.125 10 K HN -0.074 nan 8.250 nan 0.000 0.430 11 P HA -0.002 nan 4.420 nan 0.000 0.271 11 P C -0.347 176.970 177.300 0.028 0.000 1.216 11 P CA -0.268 62.851 63.100 0.032 0.000 0.771 11 P CB 0.934 32.640 31.700 0.011 0.000 0.864 12 V N 1.865 121.803 119.914 0.041 0.000 3.240 12 V HA 0.640 4.760 4.120 0.000 0.000 0.306 12 V C -0.563 175.573 176.094 0.070 0.000 1.227 12 V CA -1.194 61.139 62.300 0.055 0.000 1.047 12 V CB 1.422 33.291 31.823 0.076 0.000 1.203 12 V HN 0.270 nan 8.190 nan 0.000 0.471 13 L N 1.102 122.399 121.223 0.124 0.000 2.341 13 L HA 0.522 4.862 4.340 0.000 0.000 0.278 13 L C -0.723 176.345 176.870 0.330 0.000 1.005 13 L CA -0.489 54.474 54.840 0.205 0.000 0.818 13 L CB 1.823 43.996 42.059 0.190 0.000 1.259 13 L HN 0.504 nan 8.230 nan 0.000 0.418 14 L N 4.005 125.428 121.223 0.334 0.000 2.334 14 L HA 0.242 4.582 4.340 0.000 0.000 0.286 14 L C -0.678 176.508 176.870 0.526 0.000 1.108 14 L CA -0.299 54.777 54.840 0.393 0.000 0.875 14 L CB 0.084 42.251 42.059 0.180 0.000 1.246 14 L HN 0.485 nan 8.230 nan 0.000 0.439 15 Y N 3.906 124.394 120.300 0.314 0.000 2.316 15 Y HA 0.244 4.794 4.550 0.000 0.000 0.331 15 Y C -0.114 175.694 175.900 -0.154 0.000 1.083 15 Y CA -0.605 57.495 58.100 -0.001 0.000 1.206 15 Y CB 1.262 39.725 38.460 0.006 0.000 1.195 15 Y HN 0.542 nan 8.280 nan 0.000 0.497 16 C N 7.081 125.723 119.300 -1.096 0.000 2.271 16 C HA 0.354 4.814 4.460 0.000 0.000 0.323 16 C C 1.323 175.628 174.990 -1.142 0.000 1.245 16 C CA 0.137 58.470 59.018 -1.142 0.000 1.548 16 C CB -0.979 26.159 27.740 -1.003 0.000 2.214 16 C HN 1.068 nan 8.230 nan 0.000 0.477 17 S N 4.420 119.599 115.700 -0.868 0.000 2.399 17 S HA -0.201 4.269 4.470 0.000 0.000 0.231 17 S C 1.734 176.099 174.600 -0.391 0.000 1.022 17 S CA 1.767 59.645 58.200 -0.537 0.000 0.983 17 S CB -0.571 62.406 63.200 -0.373 0.000 0.803 17 S HN 0.894 nan 8.310 nan 0.000 0.480 18 N N 2.892 121.349 118.700 -0.405 0.000 2.073 18 N HA -0.127 4.613 4.740 0.000 0.000 0.199 18 N C 1.329 176.732 175.510 -0.178 0.000 1.023 18 N CA 2.178 55.071 53.050 -0.262 0.000 0.880 18 N CB -0.903 37.427 38.487 -0.262 0.000 1.052 18 N HN 0.561 nan 8.380 nan 0.000 0.449 19 G N -3.074 105.628 108.800 -0.163 0.000 3.695 19 G HA2 0.399 4.359 3.960 0.000 0.000 0.277 19 G HA3 0.399 4.359 3.960 0.000 0.000 0.277 19 G C 0.268 175.036 174.900 -0.220 0.000 1.001 19 G CA 0.186 45.251 45.100 -0.060 0.000 0.837 19 G HN 0.642 nan 8.290 nan 0.000 0.492 20 G N 0.530 109.096 108.800 -0.389 0.000 2.370 20 G HA2 -0.214 3.746 3.960 0.000 0.000 0.295 20 G HA3 -0.214 3.746 3.960 0.000 0.000 0.295 20 G C -0.193 174.297 174.900 -0.684 0.000 1.045 20 G CA 0.368 45.156 45.100 -0.519 0.000 1.199 20 G HN 0.742 nan 8.290 nan 0.000 0.513 21 H N -1.545 117.107 119.070 -0.697 0.000 2.797 21 H HA 0.774 5.330 4.556 -0.000 0.000 0.362 21 H C -0.548 174.384 175.328 -0.660 0.000 1.183 21 H CA -0.799 54.948 56.048 -0.503 0.000 1.197 21 H CB 1.190 30.803 29.762 -0.249 0.000 1.835 21 H HN 0.167 nan 8.280 nan 0.000 0.567 22 F N 1.102 121.172 119.950 0.199 0.000 2.449 22 F HA 0.229 4.756 4.527 -0.000 0.000 0.342 22 F C -0.531 175.366 175.800 0.161 0.000 1.127 22 F CA -0.895 57.217 58.000 0.187 0.000 0.975 22 F CB 1.027 40.128 39.000 0.168 0.000 1.146 22 F HN 0.204 nan 8.300 nan 0.000 0.444 23 L N 5.069 126.482 121.223 0.316 0.000 2.615 23 L HA 0.142 4.482 4.340 0.000 0.000 0.271 23 L C 0.262 177.219 176.870 0.144 0.000 1.183 23 L CA 0.586 55.535 54.840 0.182 0.000 0.933 23 L CB -0.169 41.932 42.059 0.070 0.000 1.199 23 L HN 0.643 nan 8.230 nan 0.000 0.487 24 R N 5.258 125.828 120.500 0.117 0.000 2.532 24 R HA 0.640 4.980 4.340 0.000 0.000 0.295 24 R C -1.130 175.201 176.300 0.050 0.000 0.968 24 R CA -0.665 55.496 56.100 0.103 0.000 0.916 24 R CB 0.942 31.314 30.300 0.120 0.000 1.124 24 R HN 0.708 nan 8.270 nan 0.000 0.463 25 I N 6.279 126.882 120.570 0.054 0.000 2.437 25 I HA 0.222 4.392 4.170 0.000 0.000 0.279 25 I C -0.346 175.755 176.117 -0.027 0.000 1.028 25 I CA -0.556 60.755 61.300 0.017 0.000 1.142 25 I CB 1.451 39.459 38.000 0.014 0.000 1.266 25 I HN 0.474 nan 8.210 nan 0.000 0.461 26 L N 7.306 128.461 121.223 -0.115 0.000 2.456 26 L HA 0.292 4.632 4.340 0.000 0.000 0.257 26 L C -1.295 175.469 176.870 -0.176 0.000 1.162 26 L CA -1.399 53.267 54.840 -0.291 0.000 0.808 26 L CB 0.649 42.581 42.059 -0.213 0.000 1.136 26 L HN 0.282 nan 8.230 nan 0.000 0.466 27 P HA -0.177 nan 4.420 nan 0.000 0.216 27 P C 0.673 177.958 177.300 -0.025 0.000 1.150 27 P CA 1.135 64.199 63.100 -0.060 0.000 0.837 27 P CB 0.023 31.699 31.700 -0.040 0.000 0.786 28 D N -1.745 118.632 120.400 -0.038 0.000 2.363 28 D HA 0.001 4.642 4.640 0.000 0.000 0.220 28 D C 1.456 177.766 176.300 0.017 0.000 0.994 28 D CA 1.056 55.051 54.000 -0.008 0.000 0.890 28 D CB -0.831 39.960 40.800 -0.015 0.000 0.906 28 D HN 0.270 nan 8.370 nan 0.000 0.530 29 G N -0.390 108.421 108.800 0.018 0.000 2.176 29 G HA2 -0.243 3.717 3.960 0.000 0.000 0.232 29 G HA3 -0.243 3.717 3.960 0.000 0.000 0.232 29 G C 0.367 175.307 174.900 0.067 0.000 0.986 29 G CA 0.203 45.342 45.100 0.065 0.000 0.643 29 G HN 0.443 nan 8.290 nan 0.000 0.522 30 T N 1.387 115.957 114.554 0.025 0.000 2.888 30 T HA 0.464 4.814 4.350 0.000 0.000 0.301 30 T C 0.445 175.154 174.700 0.015 0.000 1.001 30 T CA 0.234 62.348 62.100 0.023 0.000 1.147 30 T CB 2.182 71.049 68.868 -0.002 0.000 0.931 30 T HN 0.521 nan 8.240 nan 0.000 0.541 31 V N 5.224 125.155 119.914 0.028 0.000 2.483 31 V HA 0.682 4.802 4.120 0.000 0.000 0.295 31 V C -0.098 175.998 176.094 0.004 0.000 1.035 31 V CA -0.683 61.626 62.300 0.015 0.000 0.896 31 V CB 1.666 33.499 31.823 0.017 0.000 0.986 31 V HN 1.114 nan 8.190 nan 0.000 0.447 32 D N 2.671 123.073 120.400 0.004 0.000 2.879 32 D HA 0.368 5.009 4.640 0.000 0.000 0.346 32 D C -0.428 175.876 176.300 0.007 0.000 1.390 32 D CA -0.198 53.793 54.000 -0.016 0.000 0.838 32 D CB 1.527 42.311 40.800 -0.026 0.000 1.416 32 D HN 0.723 nan 8.370 nan 0.000 0.493 33 G N -1.539 107.232 108.800 -0.050 0.000 2.454 33 G HA2 0.571 4.531 3.960 0.000 0.000 0.329 33 G HA3 0.571 4.531 3.960 0.000 0.000 0.329 33 G C -1.185 173.837 174.900 0.204 0.000 1.177 33 G CA -0.473 44.646 45.100 0.031 0.000 0.951 33 G HN 0.545 nan 8.290 nan 0.000 0.485 34 T N -0.503 114.288 114.554 0.396 0.000 3.105 34 T HA 0.323 4.673 4.350 0.000 0.000 0.321 34 T C 0.721 175.656 174.700 0.391 0.000 1.135 34 T CA -0.654 61.676 62.100 0.383 0.000 1.053 34 T CB 1.188 70.206 68.868 0.250 0.000 1.133 34 T HN 0.445 nan 8.240 nan 0.000 0.463 35 R N 1.946 122.564 120.500 0.197 0.000 2.323 35 R HA 0.084 4.424 4.340 0.000 0.000 0.198 35 R C 0.155 176.634 176.300 0.299 0.000 0.988 35 R CA -0.032 56.155 56.100 0.145 0.000 1.041 35 R CB 0.145 30.407 30.300 -0.064 0.000 0.926 35 R HN 0.483 nan 8.270 nan 0.000 0.476 36 D N 1.373 121.924 120.400 0.252 0.000 2.374 36 D HA 0.001 4.641 4.640 0.000 0.000 0.240 36 D C 0.725 177.064 176.300 0.065 0.000 1.229 36 D CA 0.023 54.110 54.000 0.145 0.000 0.895 36 D CB 0.690 41.550 40.800 0.099 0.000 1.046 36 D HN -0.003 nan 8.370 nan 0.000 0.498 37 R N 1.838 122.323 120.500 -0.024 0.000 2.235 37 R HA -0.070 4.270 4.340 0.000 0.000 0.213 37 R C 1.525 177.686 176.300 -0.231 0.000 1.059 37 R CA 0.938 56.834 56.100 -0.341 0.000 0.997 37 R CB 0.210 30.341 30.300 -0.280 0.000 0.884 37 R HN 0.337 nan 8.270 nan 0.000 0.462 38 S N -0.545 115.092 115.700 -0.104 0.000 2.631 38 S HA 0.004 4.474 4.470 0.000 0.000 0.217 38 S C 0.316 174.876 174.600 -0.067 0.000 0.958 38 S CA -0.458 57.693 58.200 -0.081 0.000 0.920 38 S CB -0.007 63.166 63.200 -0.044 0.000 0.776 38 S HN 0.192 nan 8.310 nan 0.000 0.517 39 D N 1.840 122.204 120.400 -0.059 0.000 2.443 39 D HA -0.027 4.613 4.640 0.000 0.000 0.239 39 D C 0.708 176.972 176.300 -0.059 0.000 1.136 39 D CA 0.178 54.172 54.000 -0.011 0.000 0.879 39 D CB 0.796 41.624 40.800 0.048 0.000 1.195 39 D HN 0.398 nan 8.370 nan 0.000 0.443 40 Q N 2.165 121.915 119.800 -0.084 0.000 2.389 40 Q HA -0.113 4.227 4.340 0.000 0.000 0.204 40 Q C 0.200 175.984 176.000 -0.361 0.000 0.944 40 Q CA 0.734 56.384 55.803 -0.255 0.000 0.908 40 Q CB 0.161 28.672 28.738 -0.378 0.000 1.002 40 Q HN 0.533 nan 8.270 nan 0.000 0.493 41 H N -0.310 118.751 119.070 -0.015 0.000 2.524 41 H HA 0.175 4.731 4.556 0.000 0.000 0.297 41 H C 0.777 176.104 175.328 -0.002 0.000 1.115 41 H CA -0.054 55.988 56.048 -0.010 0.000 1.027 41 H CB 0.087 29.849 29.762 0.001 0.000 1.591 41 H HN 0.311 nan 8.280 nan 0.000 0.543 42 I N -3.100 117.499 120.570 0.049 0.000 4.227 42 I HA 0.237 4.407 4.170 0.000 0.000 0.334 42 I C -0.297 175.826 176.117 0.011 0.000 1.341 42 I CA -0.430 60.898 61.300 0.048 0.000 1.123 42 I CB 0.392 38.399 38.000 0.013 0.000 1.097 42 I HN -0.119 nan 8.210 nan 0.000 0.399 43 Q N 3.074 122.859 119.800 -0.024 0.000 2.281 43 Q HA 0.548 4.888 4.340 0.000 0.000 0.267 43 Q C -0.924 175.067 176.000 -0.015 0.000 1.053 43 Q CA 0.733 56.519 55.803 -0.028 0.000 0.905 43 Q CB 1.218 29.926 28.738 -0.050 0.000 1.195 43 Q HN 0.451 nan 8.270 nan 0.000 0.398 44 L N 2.210 123.431 121.223 -0.004 0.000 2.365 44 L HA 0.468 4.809 4.340 0.000 0.000 0.273 44 L C -0.361 176.511 176.870 0.003 0.000 1.000 44 L CA -1.165 53.666 54.840 -0.015 0.000 0.819 44 L CB 1.947 43.987 42.059 -0.031 0.000 1.284 44 L HN 0.444 nan 8.230 nan 0.000 0.418 45 Q N 3.113 122.913 119.800 0.000 0.000 2.425 45 Q HA 0.485 4.825 4.340 0.000 0.000 0.254 45 Q C -1.382 174.668 176.000 0.084 0.000 1.032 45 Q CA -0.310 55.516 55.803 0.038 0.000 0.798 45 Q CB 1.165 29.912 28.738 0.016 0.000 1.210 45 Q HN 0.456 nan 8.270 nan 0.000 0.491 46 L N 2.328 123.638 121.223 0.145 0.000 2.395 46 L HA 0.615 4.955 4.340 0.000 0.000 0.269 46 L C -0.071 176.938 176.870 0.233 0.000 1.133 46 L CA 0.218 55.195 54.840 0.228 0.000 0.812 46 L CB 1.468 43.732 42.059 0.342 0.000 1.125 46 L HN 0.816 nan 8.230 nan 0.000 0.452 47 S N 1.054 116.830 115.700 0.125 0.000 2.548 47 S HA 0.824 5.294 4.470 0.000 0.000 0.276 47 S C -0.748 173.667 174.600 -0.308 0.000 1.129 47 S CA -0.812 57.355 58.200 -0.057 0.000 0.931 47 S CB 1.642 64.912 63.200 0.116 0.000 1.068 47 S HN 0.762 nan 8.310 nan 0.000 0.480 48 A N 1.768 124.220 122.820 -0.614 0.000 2.310 48 A HA 0.533 4.853 4.320 0.000 0.000 0.300 48 A C 0.904 178.291 177.584 -0.328 0.000 1.269 48 A CA -0.378 51.316 52.037 -0.572 0.000 0.909 48 A CB 0.125 18.699 19.000 -0.710 0.000 1.144 48 A HN 0.981 nan 8.150 nan 0.000 0.540 49 E N 1.951 121.923 120.200 -0.380 0.000 2.299 49 E HA 0.100 4.450 4.350 0.000 0.000 0.193 49 E C 0.361 176.861 176.600 -0.168 0.000 0.998 49 E CA 1.267 57.478 56.400 -0.315 0.000 0.851 49 E CB 0.173 29.508 29.700 -0.608 0.000 0.795 49 E HN 0.554 nan 8.360 nan 0.000 0.492 50 S N -1.750 113.860 115.700 -0.149 0.000 2.595 50 S HA 0.296 4.766 4.470 0.000 0.000 0.270 50 S C -1.552 173.037 174.600 -0.018 0.000 1.145 50 S CA -0.592 57.573 58.200 -0.058 0.000 0.825 50 S CB 1.040 64.218 63.200 -0.036 0.000 1.107 50 S HN -0.100 nan 8.310 nan 0.000 0.461 51 V N 3.451 123.398 119.914 0.054 0.000 2.450 51 V HA 0.384 4.504 4.120 0.000 0.000 0.264 51 V C 1.669 177.865 176.094 0.170 0.000 0.996 51 V CA 1.555 63.931 62.300 0.126 0.000 1.138 51 V CB -0.744 31.208 31.823 0.214 0.000 1.051 51 V HN 1.451 nan 8.190 nan 0.000 0.470 52 G N 3.874 112.712 108.800 0.063 0.000 2.238 52 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 52 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 52 G C -0.048 174.882 174.900 0.049 0.000 0.996 52 G CA -0.078 45.034 45.100 0.019 0.000 0.632 52 G HN 0.636 nan 8.290 nan 0.000 0.503 53 E N 0.455 120.666 120.200 0.018 0.000 2.191 53 E HA 0.611 4.961 4.350 0.000 0.000 0.278 53 E C 0.140 176.676 176.600 -0.106 0.000 0.972 53 E CA -0.385 56.003 56.400 -0.021 0.000 0.804 53 E CB 2.781 32.434 29.700 -0.080 0.000 1.110 53 E HN 0.877 nan 8.360 nan 0.000 0.394 54 V N -0.189 119.710 119.914 -0.024 0.000 3.167 54 V HA 0.573 4.693 4.120 0.000 0.000 0.310 54 V C -1.624 174.484 176.094 0.022 0.000 1.207 54 V CA -0.885 61.389 62.300 -0.044 0.000 1.059 54 V CB 1.514 33.478 31.823 0.236 0.000 1.079 54 V HN 0.532 nan 8.190 nan 0.000 0.446 55 Y N 1.129 121.534 120.300 0.176 0.000 2.338 55 Y HA 0.757 5.307 4.550 0.000 0.000 0.333 55 Y C -0.413 175.575 175.900 0.146 0.000 0.968 55 Y CA -1.665 56.561 58.100 0.210 0.000 1.123 55 Y CB 1.798 40.387 38.460 0.215 0.000 1.165 55 Y HN 0.540 nan 8.280 nan 0.000 0.452 56 I N 4.068 124.807 120.570 0.282 0.000 2.307 56 I HA 0.279 4.449 4.170 0.000 0.000 0.287 56 I C -0.105 176.027 176.117 0.024 0.000 1.054 56 I CA -0.531 60.799 61.300 0.050 0.000 1.218 56 I CB 0.627 38.524 38.000 -0.172 0.000 1.398 56 I HN 0.345 nan 8.210 nan 0.000 0.475 57 K N 3.888 124.266 120.400 -0.037 0.000 2.221 57 K HA 0.525 4.845 4.320 0.000 0.000 0.258 57 K C -0.177 176.336 176.600 -0.146 0.000 0.944 57 K CA -0.529 55.635 56.287 -0.204 0.000 0.823 57 K CB 1.473 33.728 32.500 -0.408 0.000 1.113 57 K HN 0.463 nan 8.250 nan 0.000 0.431 58 S N 1.416 117.027 115.700 -0.148 0.000 2.531 58 S HA 0.002 4.472 4.470 0.000 0.000 0.279 58 S C 1.015 175.563 174.600 -0.087 0.000 1.305 58 S CA -0.272 57.881 58.200 -0.079 0.000 1.058 58 S CB 0.542 63.722 63.200 -0.033 0.000 0.899 58 S HN 0.707 nan 8.310 nan 0.000 0.493 59 T N 1.237 115.755 114.554 -0.061 0.000 3.252 59 T HA 0.191 4.541 4.350 0.000 0.000 0.250 59 T C 0.866 175.532 174.700 -0.058 0.000 1.123 59 T CA 0.434 62.499 62.100 -0.059 0.000 1.006 59 T CB 0.014 68.854 68.868 -0.047 0.000 0.992 59 T HN 0.635 nan 8.240 nan 0.000 0.547 60 E N 1.736 121.906 120.200 -0.050 0.000 2.419 60 E HA 0.059 4.410 4.350 0.000 0.000 0.197 60 E C 2.119 178.717 176.600 -0.003 0.000 0.920 60 E CA 1.130 57.502 56.400 -0.046 0.000 1.085 60 E CB -0.182 29.461 29.700 -0.096 0.000 1.084 60 E HN 0.434 nan 8.360 nan 0.000 0.490 61 T N -2.603 111.969 114.554 0.029 0.000 3.065 61 T HA 0.257 4.607 4.350 0.000 0.000 0.252 61 T C 1.524 176.208 174.700 -0.027 0.000 1.099 61 T CA 0.682 62.800 62.100 0.030 0.000 1.063 61 T CB 0.073 68.979 68.868 0.063 0.000 0.948 61 T HN 0.466 nan 8.240 nan 0.000 0.506 62 G N 1.308 110.059 108.800 -0.082 0.000 2.168 62 G HA2 -0.273 3.687 3.960 0.000 0.000 0.257 62 G HA3 -0.273 3.687 3.960 0.000 0.000 0.257 62 G C -0.179 174.558 174.900 -0.271 0.000 0.997 62 G CA 0.348 45.344 45.100 -0.174 0.000 0.708 62 G HN 0.696 nan 8.290 nan 0.000 0.520 63 Q N -0.791 118.907 119.800 -0.170 0.000 2.259 63 Q HA 0.544 4.884 4.340 0.000 0.000 0.249 63 Q C -0.384 175.503 176.000 -0.188 0.000 0.914 63 Q CA -0.530 55.213 55.803 -0.099 0.000 0.904 63 Q CB 0.678 29.416 28.738 0.001 0.000 1.213 63 Q HN 0.432 nan 8.270 nan 0.000 0.428 64 Y N 0.964 121.230 120.300 -0.056 0.000 2.310 64 Y HA 0.261 4.812 4.550 0.000 0.000 0.326 64 Y C 0.047 175.901 175.900 -0.076 0.000 1.151 64 Y CA -0.970 57.092 58.100 -0.063 0.000 1.195 64 Y CB 0.448 38.841 38.460 -0.112 0.000 1.210 64 Y HN 0.497 nan 8.280 nan 0.000 0.483 65 L N 2.738 124.033 121.223 0.120 0.000 2.439 65 L HA 0.638 4.978 4.340 0.000 0.000 0.269 65 L C -0.126 176.849 176.870 0.174 0.000 1.179 65 L CA 0.199 55.078 54.840 0.065 0.000 0.828 65 L CB 0.126 42.178 42.059 -0.013 0.000 1.106 65 L HN 0.813 nan 8.230 nan 0.000 0.467 66 A N 5.459 128.266 122.820 -0.022 0.000 2.599 66 A HA 0.701 5.022 4.320 0.000 0.000 0.290 66 A C -1.388 176.193 177.584 -0.005 0.000 1.101 66 A CA -0.630 51.336 52.037 -0.118 0.000 0.674 66 A CB 1.241 19.912 19.000 -0.548 0.000 1.277 66 A HN 0.747 nan 8.150 nan 0.000 0.419 67 M N 2.356 122.042 119.600 0.143 0.000 2.151 67 M HA 0.354 4.834 4.480 0.000 0.000 0.290 67 M C -1.108 175.433 176.300 0.402 0.000 0.965 67 M CA -0.621 54.866 55.300 0.311 0.000 0.930 67 M CB 1.251 34.057 32.600 0.342 0.000 1.560 67 M HN 1.003 nan 8.290 nan 0.000 0.438 68 D N 2.316 122.971 120.400 0.424 0.000 2.369 68 D HA -0.016 4.624 4.640 0.000 0.000 0.241 68 D C 0.549 177.001 176.300 0.253 0.000 1.271 68 D CA -0.001 54.176 54.000 0.295 0.000 0.942 68 D CB 0.569 41.420 40.800 0.086 0.000 1.129 68 D HN 0.589 nan 8.370 nan 0.000 0.476 69 T N -1.080 113.610 114.554 0.227 0.000 3.077 69 T HA -0.091 4.259 4.350 0.000 0.000 0.269 69 T C 0.521 175.298 174.700 0.129 0.000 1.146 69 T CA 0.811 63.054 62.100 0.239 0.000 1.091 69 T CB -0.297 68.692 68.868 0.201 0.000 0.892 69 T HN 0.312 nan 8.240 nan 0.000 0.533 70 D N -0.269 120.143 120.400 0.020 0.000 2.379 70 D HA 0.223 4.863 4.640 0.000 0.000 0.208 70 D C 1.525 177.629 176.300 -0.326 0.000 1.065 70 D CA 0.698 54.646 54.000 -0.086 0.000 0.848 70 D CB 0.484 41.244 40.800 -0.066 0.000 0.949 70 D HN 0.494 nan 8.370 nan 0.000 0.509 71 G N 1.141 109.692 108.800 -0.415 0.000 2.141 71 G HA2 -0.245 3.715 3.960 0.000 0.000 0.231 71 G HA3 -0.245 3.715 3.960 0.000 0.000 0.231 71 G C 0.142 174.857 174.900 -0.308 0.000 0.984 71 G CA -0.223 44.446 45.100 -0.718 0.000 0.660 71 G HN 0.276 nan 8.290 nan 0.000 0.525 72 L N 0.825 121.979 121.223 -0.116 0.000 2.307 72 L HA 0.617 4.958 4.340 0.000 0.000 0.282 72 L C 0.998 177.947 176.870 0.133 0.000 1.051 72 L CA -1.012 53.819 54.840 -0.015 0.000 0.804 72 L CB 1.347 43.397 42.059 -0.015 0.000 1.197 72 L HN 0.023 nan 8.230 nan 0.000 0.431 73 L N 3.532 124.829 121.223 0.122 0.000 2.418 73 L HA 0.428 4.768 4.340 0.000 0.000 0.265 73 L C -0.723 176.292 176.870 0.243 0.000 1.143 73 L CA -0.439 54.502 54.840 0.169 0.000 0.809 73 L CB 0.784 42.890 42.059 0.079 0.000 1.124 73 L HN 0.524 nan 8.230 nan 0.000 0.456 74 Y N -0.314 120.030 120.300 0.073 0.000 2.624 74 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 74 Y C -0.305 175.638 175.900 0.072 0.000 1.155 74 Y CA -1.358 56.774 58.100 0.052 0.000 1.046 74 Y CB 0.820 39.306 38.460 0.042 0.000 1.316 74 Y HN 0.516 nan 8.280 nan 0.000 0.457 75 G N 0.669 109.523 108.800 0.090 0.000 2.420 75 G HA2 0.460 4.420 3.960 0.000 0.000 0.284 75 G HA3 0.460 4.420 3.960 0.000 0.000 0.284 75 G C -1.104 173.852 174.900 0.094 0.000 1.177 75 G CA -0.399 44.711 45.100 0.016 0.000 0.841 75 G HN 0.781 nan 8.290 nan 0.000 0.527 76 S N 0.315 116.048 115.700 0.055 0.000 2.619 76 S HA 0.283 4.753 4.470 0.000 0.000 0.280 76 S C 0.636 175.366 174.600 0.216 0.000 1.150 76 S CA -0.671 57.622 58.200 0.155 0.000 0.978 76 S CB 1.710 64.968 63.200 0.096 0.000 1.041 76 S HN 0.551 nan 8.310 nan 0.000 0.485 77 Q N 1.743 121.649 119.800 0.176 0.000 2.096 77 Q HA 0.008 4.348 4.340 0.000 0.000 0.197 77 Q C 0.911 177.020 176.000 0.181 0.000 0.964 77 Q CA 1.214 57.127 55.803 0.182 0.000 0.838 77 Q CB -0.482 28.320 28.738 0.107 0.000 0.906 77 Q HN 0.876 nan 8.270 nan 0.000 0.444 78 T N 1.101 115.704 114.554 0.081 0.000 2.727 78 T HA 0.287 4.637 4.350 0.000 0.000 0.295 78 T C -2.469 172.145 174.700 -0.144 0.000 0.915 78 T CA -1.859 60.233 62.100 -0.013 0.000 1.066 78 T CB 1.154 70.022 68.868 0.001 0.000 0.891 78 T HN -0.056 nan 8.240 nan 0.000 0.516 79 P HA 0.138 nan 4.420 nan 0.000 0.269 79 P C -0.548 176.563 177.300 -0.316 0.000 1.263 79 P CA -0.209 62.522 63.100 -0.614 0.000 0.813 79 P CB 0.170 31.320 31.700 -0.918 0.000 0.868 80 N N 2.393 120.964 118.700 -0.214 0.000 2.823 80 N HA 0.132 4.872 4.740 0.000 0.000 0.324 80 N C 1.028 176.474 175.510 -0.106 0.000 1.336 80 N CA -0.707 52.276 53.050 -0.110 0.000 0.861 80 N CB 0.164 38.634 38.487 -0.028 0.000 1.157 80 N HN 0.329 nan 8.380 nan 0.000 0.585 81 E N -1.260 118.903 120.200 -0.062 0.000 2.385 81 E HA -0.024 4.326 4.350 0.000 0.000 0.194 81 E C 0.207 176.756 176.600 -0.086 0.000 1.013 81 E CA 0.470 56.832 56.400 -0.064 0.000 0.866 81 E CB -0.262 29.402 29.700 -0.059 0.000 0.832 81 E HN 0.646 nan 8.360 nan 0.000 0.500 82 E N 0.598 120.761 120.200 -0.061 0.000 2.438 82 E HA 0.068 4.418 4.350 0.000 0.000 0.192 82 E C 1.250 177.736 176.600 -0.190 0.000 1.110 82 E CA 0.046 56.402 56.400 -0.073 0.000 0.893 82 E CB 0.100 29.857 29.700 0.096 0.000 0.990 82 E HN 0.483 nan 8.360 nan 0.000 0.490 83 I N 0.277 120.743 120.570 -0.174 0.000 3.265 83 I HA -0.003 4.167 4.170 0.000 0.000 0.282 83 I C 0.803 176.858 176.117 -0.103 0.000 1.207 83 I CA 0.009 61.235 61.300 -0.123 0.000 1.449 83 I CB 0.470 38.410 38.000 -0.100 0.000 1.121 83 I HN 0.071 nan 8.210 nan 0.000 0.442 84 L N 1.707 122.881 121.223 -0.081 0.000 2.455 84 L HA 0.077 4.417 4.340 0.000 0.000 0.272 84 L C -0.990 175.690 176.870 -0.317 0.000 1.174 84 L CA 0.538 55.352 54.840 -0.043 0.000 0.869 84 L CB 0.235 42.274 42.059 -0.034 0.000 1.130 84 L HN -0.047 nan 8.230 nan 0.000 0.474 85 F N 2.963 122.974 119.950 0.102 0.000 2.576 85 F HA 0.454 4.981 4.527 0.000 0.000 0.313 85 F C -0.245 175.618 175.800 0.106 0.000 1.078 85 F CA -0.644 57.436 58.000 0.134 0.000 0.921 85 F CB 1.633 40.768 39.000 0.225 0.000 1.232 85 F HN 0.123 nan 8.300 nan 0.000 0.459 86 L N 2.542 123.931 121.223 0.277 0.000 2.268 86 L HA 0.322 4.663 4.340 0.000 0.000 0.289 86 L C 0.103 177.033 176.870 0.100 0.000 1.064 86 L CA -0.280 54.652 54.840 0.154 0.000 0.824 86 L CB 0.789 42.916 42.059 0.114 0.000 1.202 86 L HN 0.626 nan 8.230 nan 0.000 0.433 87 E N 4.856 125.075 120.200 0.033 0.000 2.289 87 E HA 0.301 4.651 4.350 0.000 0.000 0.278 87 E C -0.731 175.765 176.600 -0.174 0.000 1.032 87 E CA -0.522 55.754 56.400 -0.207 0.000 0.854 87 E CB 0.717 30.363 29.700 -0.090 0.000 1.046 87 E HN 0.414 nan 8.360 nan 0.000 0.409 88 R N 3.118 123.495 120.500 -0.205 0.000 2.707 88 R HA 0.337 4.677 4.340 0.000 0.000 0.272 88 R C -1.022 175.238 176.300 -0.066 0.000 1.011 88 R CA -1.047 54.993 56.100 -0.100 0.000 0.893 88 R CB 1.080 31.394 30.300 0.023 0.000 1.233 88 R HN 0.518 nan 8.270 nan 0.000 0.464 89 L N 1.279 122.476 121.223 -0.044 0.000 2.395 89 L HA 0.371 4.711 4.340 0.000 0.000 0.269 89 L C -0.257 176.641 176.870 0.046 0.000 1.133 89 L CA 0.329 55.164 54.840 -0.009 0.000 0.812 89 L CB 0.706 42.743 42.059 -0.037 0.000 1.125 89 L HN 0.599 nan 8.230 nan 0.000 0.452 90 E N 2.055 122.302 120.200 0.078 0.000 2.331 90 E HA 0.305 4.655 4.350 0.000 0.000 0.275 90 E C -0.904 175.747 176.600 0.085 0.000 0.895 90 E CA -0.343 56.121 56.400 0.107 0.000 0.753 90 E CB 1.189 30.991 29.700 0.170 0.000 1.216 90 E HN 0.581 nan 8.360 nan 0.000 0.434 91 E N 2.656 122.879 120.200 0.038 0.000 2.403 91 E HA -0.358 3.993 4.350 0.000 0.000 0.241 91 E C -0.403 176.070 176.600 -0.212 0.000 1.201 91 E CA 0.820 57.215 56.400 -0.008 0.000 0.721 91 E CB -1.488 28.291 29.700 0.132 0.000 1.245 91 E HN 0.783 nan 8.360 nan 0.000 0.392 92 N N -2.035 116.518 118.700 -0.245 0.000 2.853 92 N HA -0.291 4.449 4.740 0.000 0.000 0.239 92 N C 0.573 175.757 175.510 -0.543 0.000 0.967 92 N CA 2.124 54.912 53.050 -0.437 0.000 0.973 92 N CB -0.721 37.387 38.487 -0.631 0.000 1.104 92 N HN 0.505 nan 8.380 nan 0.000 0.602 93 H N -3.368 115.646 119.070 -0.094 0.000 2.916 93 H HA 0.244 4.800 4.556 0.000 0.000 0.229 93 H C 0.165 175.328 175.328 -0.275 0.000 0.917 93 H CA 0.185 56.091 56.048 -0.237 0.000 1.048 93 H CB 0.105 29.620 29.762 -0.411 0.000 1.417 93 H HN 0.169 nan 8.280 nan 0.000 0.445 94 Y N 1.739 122.123 120.300 0.140 0.000 2.340 94 Y HA 0.268 4.818 4.550 0.000 0.000 0.327 94 Y C 0.536 176.486 175.900 0.084 0.000 1.321 94 Y CA -0.704 57.465 58.100 0.115 0.000 1.433 94 Y CB 0.622 39.139 38.460 0.094 0.000 1.373 94 Y HN -0.046 nan 8.280 nan 0.000 0.538 95 N N -0.435 118.458 118.700 0.321 0.000 2.384 95 N HA 0.493 5.233 4.740 0.000 0.000 0.301 95 N C -1.189 174.409 175.510 0.147 0.000 1.133 95 N CA -0.763 52.370 53.050 0.138 0.000 0.853 95 N CB 1.741 40.303 38.487 0.124 0.000 1.241 95 N HN 0.582 nan 8.380 nan 0.000 0.502 96 T N -1.892 112.621 114.554 -0.068 0.000 2.900 96 T HA 0.584 4.934 4.350 0.000 0.000 0.295 96 T C -1.313 173.226 174.700 -0.269 0.000 1.044 96 T CA -0.624 61.509 62.100 0.055 0.000 0.995 96 T CB 0.749 69.744 68.868 0.211 0.000 1.072 96 T HN 0.289 nan 8.240 nan 0.000 0.473 97 Y N 1.401 121.795 120.300 0.156 0.000 2.376 97 Y HA 0.556 5.106 4.550 0.000 0.000 0.326 97 Y C 0.008 176.041 175.900 0.221 0.000 0.970 97 Y CA -1.181 56.969 58.100 0.084 0.000 1.248 97 Y CB 1.078 39.392 38.460 -0.244 0.000 1.117 97 Y HN 0.573 nan 8.280 nan 0.000 0.476 98 I N 1.960 122.726 120.570 0.327 0.000 2.385 98 I HA 0.230 4.400 4.170 0.000 0.000 0.294 98 I C 0.451 176.776 176.117 0.346 0.000 0.988 98 I CA -0.840 60.584 61.300 0.206 0.000 1.265 98 I CB 1.691 39.675 38.000 -0.026 0.000 1.388 98 I HN 0.475 nan 8.210 nan 0.000 0.480 99 S N 5.315 121.203 115.700 0.312 0.000 2.498 99 S HA 0.013 4.483 4.470 0.000 0.000 0.281 99 S C 1.095 175.696 174.600 0.001 0.000 1.265 99 S CA -0.198 58.099 58.200 0.162 0.000 1.071 99 S CB 0.402 63.803 63.200 0.336 0.000 0.894 99 S HN 0.744 nan 8.310 nan 0.000 0.491 100 K N 4.795 125.124 120.400 -0.118 0.000 1.973 100 K HA -0.153 4.167 4.320 0.000 0.000 0.212 100 K C 2.104 178.599 176.600 -0.175 0.000 1.047 100 K CA 1.789 58.010 56.287 -0.111 0.000 0.937 100 K CB -0.337 32.093 32.500 -0.117 0.000 0.721 100 K HN 0.716 nan 8.250 nan 0.000 0.440 101 K N -0.435 119.805 120.400 -0.266 0.000 2.173 101 K HA -0.198 4.123 4.320 0.000 0.000 0.207 101 K C 0.961 177.215 176.600 -0.578 0.000 1.046 101 K CA 1.737 57.770 56.287 -0.423 0.000 0.929 101 K CB -0.051 32.125 32.500 -0.539 0.000 0.720 101 K HN 0.423 nan 8.250 nan 0.000 0.453 102 H N -1.173 117.806 119.070 -0.152 0.000 2.505 102 H HA 0.246 4.802 4.556 0.000 0.000 0.286 102 H C 1.353 176.488 175.328 -0.323 0.000 1.072 102 H CA 0.423 56.276 56.048 -0.325 0.000 1.141 102 H CB 0.586 30.112 29.762 -0.392 0.000 1.550 102 H HN 0.284 nan 8.280 nan 0.000 0.547 103 A N 1.928 124.662 122.820 -0.143 0.000 1.915 103 A HA -0.266 4.054 4.320 0.000 0.000 0.220 103 A C 2.345 179.838 177.584 -0.152 0.000 1.198 103 A CA 2.097 54.060 52.037 -0.123 0.000 0.647 103 A CB -0.155 18.799 19.000 -0.076 0.000 0.825 103 A HN 0.447 nan 8.150 nan 0.000 0.456 104 E N 0.587 120.692 120.200 -0.157 0.000 2.333 104 E HA -0.187 4.163 4.350 0.000 0.000 0.198 104 E C 1.220 177.713 176.600 -0.177 0.000 1.007 104 E CA 1.619 57.938 56.400 -0.135 0.000 0.845 104 E CB -0.420 29.209 29.700 -0.119 0.000 0.766 104 E HN 0.698 nan 8.360 nan 0.000 0.507 105 K N 0.188 120.392 120.400 -0.326 0.000 2.374 105 K HA 0.090 4.410 4.320 0.000 0.000 0.196 105 K C -0.314 176.124 176.600 -0.270 0.000 1.023 105 K CA 0.018 56.051 56.287 -0.423 0.000 1.103 105 K CB 0.082 31.973 32.500 -1.015 0.000 0.848 105 K HN -0.036 nan 8.250 nan 0.000 0.528 106 N N 0.613 119.166 118.700 -0.245 0.000 2.714 106 N HA -0.164 4.576 4.740 0.000 0.000 0.253 106 N C -1.716 173.595 175.510 -0.333 0.000 1.024 106 N CA 0.597 53.434 53.050 -0.355 0.000 0.726 106 N CB -0.860 37.552 38.487 -0.125 0.000 0.908 106 N HN 0.246 nan 8.380 nan 0.000 0.542 107 W N 1.225 122.291 121.300 -0.390 0.000 2.360 107 W HA 0.392 5.052 4.660 0.001 0.000 0.344 107 W C 0.209 176.607 176.519 -0.202 0.000 1.025 107 W CA -0.823 56.393 57.345 -0.216 0.000 1.480 107 W CB -0.826 28.599 29.460 -0.058 0.000 1.350 107 W HN 0.019 nan 8.180 nan 0.000 0.382 108 F N 1.065 121.121 119.950 0.178 0.000 2.368 108 F HA 0.419 4.946 4.527 0.000 0.000 0.315 108 F C 0.685 176.559 175.800 0.123 0.000 1.145 108 F CA -1.189 56.890 58.000 0.132 0.000 1.095 108 F CB -0.033 38.991 39.000 0.040 0.000 1.286 108 F HN -0.303 nan 8.300 nan 0.000 0.530 109 V N 0.716 120.825 119.914 0.324 0.000 2.498 109 V HA 0.681 4.801 4.120 0.000 0.000 0.279 109 V C 0.329 176.575 176.094 0.254 0.000 1.048 109 V CA -0.136 62.245 62.300 0.136 0.000 0.967 109 V CB 0.765 32.486 31.823 -0.170 0.000 0.988 109 V HN 0.899 nan 8.190 nan 0.000 0.473 110 G N 4.557 113.472 108.800 0.192 0.000 2.733 110 G HA2 0.653 4.613 3.960 0.000 0.000 0.297 110 G HA3 0.653 4.613 3.960 0.000 0.000 0.297 110 G C -1.694 173.261 174.900 0.092 0.000 1.422 110 G CA -0.664 44.550 45.100 0.191 0.000 0.942 110 G HN 0.571 nan 8.290 nan 0.000 0.510 111 L N 1.714 122.944 121.223 0.012 0.000 2.325 111 L HA 0.451 4.791 4.340 0.000 0.000 0.281 111 L C 0.419 177.193 176.870 -0.160 0.000 1.004 111 L CA -0.903 53.880 54.840 -0.095 0.000 0.823 111 L CB 2.100 44.079 42.059 -0.133 0.000 1.236 111 L HN 0.423 nan 8.230 nan 0.000 0.415 112 K N 1.813 122.120 120.400 -0.155 0.000 2.187 112 K HA 0.131 4.451 4.320 0.000 0.000 0.247 112 K C 0.812 177.327 176.600 -0.141 0.000 1.019 112 K CA -0.327 55.881 56.287 -0.132 0.000 0.893 112 K CB 0.978 33.412 32.500 -0.109 0.000 1.025 112 K HN 0.438 nan 8.250 nan 0.000 0.500 113 K N 1.027 121.378 120.400 -0.083 0.000 2.211 113 K HA -0.165 4.155 4.320 0.000 0.000 0.204 113 K C 1.112 177.728 176.600 0.027 0.000 1.047 113 K CA 1.582 57.855 56.287 -0.024 0.000 0.935 113 K CB -0.184 32.302 32.500 -0.023 0.000 0.728 113 K HN 0.520 nan 8.250 nan 0.000 0.452 114 N N -0.141 118.530 118.700 -0.048 0.000 2.362 114 N HA 0.016 4.756 4.740 0.000 0.000 0.204 114 N C 0.820 176.223 175.510 -0.178 0.000 1.166 114 N CA 0.747 53.776 53.050 -0.036 0.000 0.831 114 N CB 0.362 38.828 38.487 -0.035 0.000 1.008 114 N HN 0.219 nan 8.380 nan 0.000 0.472 115 G N -0.391 108.087 108.800 -0.538 0.000 2.189 115 G HA2 -0.330 3.630 3.960 0.000 0.000 0.267 115 G HA3 -0.330 3.630 3.960 0.000 0.000 0.267 115 G C 0.073 174.723 174.900 -0.417 0.000 0.975 115 G CA 0.680 45.172 45.100 -1.014 0.000 0.644 115 G HN 0.869 nan 8.290 nan 0.000 0.537 116 S N -0.306 115.251 115.700 -0.240 0.000 2.562 116 S HA 0.697 5.167 4.470 0.000 0.000 0.275 116 S C 0.590 175.118 174.600 -0.119 0.000 1.281 116 S CA -0.364 57.752 58.200 -0.139 0.000 1.045 116 S CB 2.552 65.696 63.200 -0.093 0.000 0.962 116 S HN 0.951 nan 8.310 nan 0.000 0.503 117 V N 2.406 122.273 119.914 -0.079 0.000 3.032 117 V HA 0.085 4.205 4.120 0.000 0.000 0.307 117 V C 0.699 176.756 176.094 -0.062 0.000 1.097 117 V CA 0.302 62.571 62.300 -0.052 0.000 1.191 117 V CB 0.527 32.333 31.823 -0.028 0.000 0.964 117 V HN 0.931 nan 8.190 nan 0.000 0.494 118 K N 4.253 124.620 120.400 -0.054 0.000 2.316 118 K HA 0.355 4.675 4.320 0.000 0.000 0.267 118 K C 0.165 176.700 176.600 -0.109 0.000 1.025 118 K CA -0.698 55.543 56.287 -0.077 0.000 0.896 118 K CB 0.633 33.091 32.500 -0.069 0.000 1.124 118 K HN 0.627 nan 8.250 nan 0.000 0.451 119 R N 2.446 122.857 120.500 -0.149 0.000 2.619 119 R HA -0.099 4.242 4.340 0.000 0.000 0.268 119 R C 1.246 177.320 176.300 -0.375 0.000 0.990 119 R CA 0.974 56.927 56.100 -0.245 0.000 1.092 119 R CB 0.363 30.516 30.300 -0.244 0.000 0.935 119 R HN 0.982 nan 8.270 nan 0.000 0.415 120 G N 5.118 113.554 108.800 -0.605 0.000 2.672 120 G HA2 -0.272 3.689 3.960 0.000 0.000 0.218 120 G HA3 -0.272 3.689 3.960 0.000 0.000 0.218 120 G C -1.025 173.286 174.900 -0.982 0.000 1.238 120 G CA 0.796 45.321 45.100 -0.957 0.000 0.791 120 G HN 0.602 nan 8.290 nan 0.000 0.606 121 P HA -0.088 nan 4.420 nan 0.000 0.218 121 P C 1.737 178.917 177.300 -0.200 0.000 1.146 121 P CA 0.940 63.913 63.100 -0.212 0.000 0.813 121 P CB 0.044 31.710 31.700 -0.057 0.000 0.778 122 R N -0.876 119.443 120.500 -0.302 0.000 2.276 122 R HA 0.079 4.419 4.340 0.000 0.000 0.203 122 R C 0.864 176.835 176.300 -0.548 0.000 1.017 122 R CA 0.630 56.550 56.100 -0.300 0.000 1.010 122 R CB -1.561 28.641 30.300 -0.164 0.000 0.900 122 R HN 0.311 nan 8.270 nan 0.000 0.469 123 T N -0.029 114.271 114.554 -0.425 0.000 2.909 123 T HA 0.414 4.764 4.350 0.000 0.000 0.289 123 T C 0.036 174.556 174.700 -0.300 0.000 1.005 123 T CA -0.434 61.534 62.100 -0.220 0.000 1.084 123 T CB 1.530 70.526 68.868 0.213 0.000 0.975 123 T HN 0.151 nan 8.240 nan 0.000 0.509 124 H N 0.013 119.177 119.070 0.157 0.000 3.037 124 H HA 0.244 4.800 4.556 0.000 0.000 0.355 124 H C -1.127 174.113 175.328 -0.147 0.000 1.263 124 H CA -0.748 55.413 56.048 0.188 0.000 1.129 124 H CB 0.735 30.580 29.762 0.138 0.000 1.861 124 H HN 0.599 nan 8.280 nan 0.000 0.546 125 Y N 0.321 120.717 120.300 0.159 0.000 2.497 125 Y HA 0.280 4.830 4.550 0.000 0.000 0.334 125 Y C 1.623 177.505 175.900 -0.029 0.000 1.199 125 Y CA 2.078 60.147 58.100 -0.052 0.000 1.425 125 Y CB 0.511 39.052 38.460 0.136 0.000 1.291 125 Y HN 1.016 nan 8.280 nan 0.000 0.562 126 G N 2.178 111.042 108.800 0.107 0.000 2.144 126 G HA2 -0.200 3.760 3.960 0.000 0.000 0.218 126 G HA3 -0.200 3.760 3.960 0.000 0.000 0.218 126 G C -0.166 174.731 174.900 -0.004 0.000 0.988 126 G CA -0.417 44.716 45.100 0.054 0.000 0.659 126 G HN 0.549 nan 8.290 nan 0.000 0.522 127 Q N -0.645 119.114 119.800 -0.069 0.000 2.301 127 Q HA 0.567 4.907 4.340 0.000 0.000 0.267 127 Q C 0.949 176.859 176.000 -0.150 0.000 1.035 127 Q CA -0.866 54.880 55.803 -0.094 0.000 0.856 127 Q CB 1.376 30.052 28.738 -0.102 0.000 1.337 127 Q HN 0.161 nan 8.270 nan 0.000 0.450 128 K N 0.604 120.912 120.400 -0.153 0.000 2.305 128 K HA 0.017 4.338 4.320 0.000 0.000 0.199 128 K C 1.490 177.922 176.600 -0.279 0.000 1.047 128 K CA 0.749 56.900 56.287 -0.227 0.000 0.976 128 K CB 0.157 32.535 32.500 -0.204 0.000 0.765 128 K HN 0.643 nan 8.250 nan 0.000 0.474 129 A N 1.827 124.521 122.820 -0.211 0.000 2.178 129 A HA -0.103 4.217 4.320 0.000 0.000 0.218 129 A C 1.936 179.418 177.584 -0.169 0.000 1.157 129 A CA 1.020 52.938 52.037 -0.198 0.000 0.689 129 A CB -0.681 18.245 19.000 -0.125 0.000 0.787 129 A HN 0.480 nan 8.150 nan 0.000 0.465 130 I N -4.026 116.432 120.570 -0.187 0.000 4.070 130 I HA 0.326 4.496 4.170 0.000 0.000 0.328 130 I C -0.150 175.967 176.117 -0.001 0.000 1.298 130 I CA -0.270 60.999 61.300 -0.050 0.000 1.173 130 I CB 0.065 37.886 38.000 -0.298 0.000 1.051 130 I HN -0.056 nan 8.210 nan 0.000 0.409 131 L N 2.578 123.640 121.223 -0.269 0.000 2.369 131 L HA 0.363 4.703 4.340 0.000 0.000 0.279 131 L C -0.905 175.670 176.870 -0.492 0.000 1.108 131 L CA 0.081 54.730 54.840 -0.319 0.000 0.852 131 L CB 0.107 41.764 42.059 -0.671 0.000 1.169 131 L HN 0.059 nan 8.230 nan 0.000 0.452 132 F N 3.769 123.744 119.950 0.041 0.000 2.556 132 F HA 0.641 5.168 4.527 0.000 0.000 0.327 132 F C -0.250 175.743 175.800 0.323 0.000 1.059 132 F CA -0.837 57.245 58.000 0.136 0.000 0.953 132 F CB 1.957 41.089 39.000 0.219 0.000 1.227 132 F HN 0.168 nan 8.300 nan 0.000 0.478 133 L N 4.796 126.312 121.223 0.489 0.000 2.491 133 L HA 0.542 4.882 4.340 0.000 0.000 0.267 133 L C -2.720 174.374 176.870 0.373 0.000 0.971 133 L CA -2.006 53.100 54.840 0.444 0.000 0.857 133 L CB 1.979 44.334 42.059 0.493 0.000 1.226 133 L HN 0.186 nan 8.230 nan 0.000 0.408 134 P HA 0.224 nan 4.420 nan 0.000 0.281 134 P C -0.987 176.413 177.300 0.165 0.000 1.286 134 P CA -0.001 63.231 63.100 0.219 0.000 0.772 134 P CB 0.748 32.544 31.700 0.160 0.000 0.862 135 L N 6.228 127.560 121.223 0.182 0.000 2.344 135 L HA 0.520 4.860 4.340 0.000 0.000 0.272 135 L C -2.139 174.776 176.870 0.074 0.000 1.035 135 L CA -2.814 52.097 54.840 0.119 0.000 0.807 135 L CB 1.444 43.593 42.059 0.149 0.000 1.237 135 L HN 0.116 nan 8.230 nan 0.000 0.442 136 P HA 0.066 nan 4.420 nan 0.000 0.272 136 P C -0.648 176.649 177.300 -0.005 0.000 1.223 136 P CA -0.303 62.804 63.100 0.012 0.000 0.784 136 P CB 0.787 32.487 31.700 0.001 0.000 0.923 137 V N 0.000 119.905 119.914 -0.015 0.000 2.409 137 V HA 0.000 4.120 4.120 0.000 0.000 0.244 137 V CA 0.000 62.277 62.300 -0.039 0.000 1.235 137 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556