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 1l29_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKHVYDS LDAVRRCALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.832 176.300 -0.780 0.000 1.140 1 M CA 0.000 54.805 55.300 -0.824 0.000 0.988 1 M CB 0.000 31.695 32.600 -1.508 0.000 1.302 2 N N 1.853 120.209 118.700 -0.573 0.000 2.902 2 N HA 0.490 5.228 4.740 -0.003 0.000 0.268 2 N C -0.036 175.345 175.510 -0.215 0.000 1.450 2 N CA -0.854 52.045 53.050 -0.252 0.000 0.819 2 N CB 0.418 38.876 38.487 -0.049 0.000 1.540 2 N HN 0.607 nan 8.380 nan 0.000 0.545 3 I N -0.379 120.153 120.570 -0.064 0.000 2.194 3 I HA -0.106 4.062 4.170 -0.003 0.000 0.246 3 I C 1.186 177.164 176.117 -0.233 0.000 1.093 3 I CA 1.541 62.745 61.300 -0.160 0.000 1.355 3 I CB -0.497 37.358 38.000 -0.242 0.000 1.046 3 I HN 0.605 nan 8.210 nan 0.000 0.413 4 F N 0.655 120.512 119.950 -0.155 0.000 2.146 4 F HA -0.138 4.387 4.527 -0.002 0.000 0.298 4 F C 2.507 178.341 175.800 0.056 0.000 1.096 4 F CA 1.613 59.554 58.000 -0.097 0.000 1.275 4 F CB -0.682 38.230 39.000 -0.146 0.000 1.008 4 F HN 0.101 nan 8.300 nan 0.000 0.480 5 E N -0.117 120.147 120.200 0.107 0.000 2.072 5 E HA -0.240 4.108 4.350 -0.003 0.000 0.191 5 E C 2.228 178.780 176.600 -0.079 0.000 0.985 5 E CA 1.168 57.565 56.400 -0.006 0.000 0.801 5 E CB -0.237 29.379 29.700 -0.139 0.000 0.750 5 E HN 0.393 nan 8.360 nan 0.000 0.452 6 M N 0.616 120.086 119.600 -0.216 0.000 2.067 6 M HA -0.191 4.287 4.480 -0.003 0.000 0.260 6 M C 2.070 178.303 176.300 -0.112 0.000 1.069 6 M CA 1.539 56.642 55.300 -0.329 0.000 1.117 6 M CB -0.001 32.366 32.600 -0.389 0.000 1.334 6 M HN 0.124 nan 8.290 nan 0.000 0.407 7 L N -0.226 120.959 121.223 -0.062 0.000 2.141 7 L HA -0.169 4.169 4.340 -0.003 0.000 0.209 7 L C 2.567 179.424 176.870 -0.022 0.000 1.094 7 L CA 1.164 55.971 54.840 -0.055 0.000 0.763 7 L CB -0.548 41.398 42.059 -0.189 0.000 0.908 7 L HN 0.381 nan 8.230 nan 0.000 0.437 8 R N 0.631 121.156 120.500 0.042 0.000 2.189 8 R HA -0.080 4.259 4.340 -0.003 0.000 0.218 8 R C 1.962 178.251 176.300 -0.020 0.000 1.074 8 R CA 1.183 57.241 56.100 -0.070 0.000 0.991 8 R CB -0.365 29.936 30.300 0.002 0.000 0.883 8 R HN 0.249 nan 8.270 nan 0.000 0.457 9 I N 0.821 121.418 120.570 0.045 0.000 2.202 9 I HA -0.223 3.945 4.170 -0.003 0.000 0.242 9 I C 1.397 177.575 176.117 0.102 0.000 1.091 9 I CA 1.496 62.853 61.300 0.096 0.000 1.368 9 I CB -0.225 37.900 38.000 0.208 0.000 1.058 9 I HN 0.208 nan 8.210 nan 0.000 0.410 10 D N 0.215 120.695 120.400 0.134 0.000 2.183 10 D HA -0.114 4.525 4.640 -0.003 0.000 0.203 10 D C 2.092 178.447 176.300 0.090 0.000 0.969 10 D CA 1.005 55.086 54.000 0.135 0.000 0.842 10 D CB -0.004 40.909 40.800 0.188 0.000 0.957 10 D HN 0.344 nan 8.370 nan 0.000 0.484 11 E N -0.025 120.206 120.200 0.051 0.000 2.251 11 E HA 0.225 4.573 4.350 -0.003 0.000 0.194 11 E C 1.388 177.997 176.600 0.015 0.000 0.964 11 E CA 0.562 57.002 56.400 0.066 0.000 0.868 11 E CB 0.677 30.416 29.700 0.065 0.000 0.828 11 E HN 0.184 nan 8.360 nan 0.000 0.481 12 G N 1.469 110.245 108.800 -0.041 0.000 2.725 12 G HA2 -0.196 3.762 3.960 -0.003 0.000 0.220 12 G HA3 -0.196 3.762 3.960 -0.003 0.000 0.220 12 G C -1.088 173.753 174.900 -0.099 0.000 1.357 12 G CA -0.170 44.887 45.100 -0.072 0.000 0.866 12 G HN 0.164 nan 8.290 nan 0.000 0.548 13 L N 0.229 121.392 121.223 -0.101 0.000 2.406 13 L HA 0.881 5.219 4.340 -0.003 0.000 0.272 13 L C -0.141 176.678 176.870 -0.085 0.000 0.980 13 L CA -0.774 54.016 54.840 -0.083 0.000 0.831 13 L CB 1.630 43.646 42.059 -0.071 0.000 1.253 13 L HN 0.788 nan 8.230 nan 0.000 0.406 14 R N 5.860 126.333 120.500 -0.044 0.000 2.538 14 R HA 0.440 4.779 4.340 -0.003 0.000 0.292 14 R C -0.207 176.141 176.300 0.080 0.000 1.008 14 R CA -0.630 55.446 56.100 -0.039 0.000 0.896 14 R CB 1.858 32.025 30.300 -0.222 0.000 1.187 14 R HN 0.744 nan 8.270 nan 0.000 0.440 15 L N 1.062 122.318 121.223 0.055 0.000 2.592 15 L HA 0.195 4.533 4.340 -0.003 0.000 0.227 15 L C 0.385 177.303 176.870 0.081 0.000 1.127 15 L CA 0.426 55.303 54.840 0.063 0.000 0.884 15 L CB -0.087 41.991 42.059 0.033 0.000 1.065 15 L HN 0.279 nan 8.230 nan 0.000 0.457 16 K N 0.624 121.095 120.400 0.118 0.000 2.371 16 K HA 0.452 4.771 4.320 -0.003 0.000 0.251 16 K C -0.364 176.361 176.600 0.208 0.000 0.934 16 K CA -0.575 55.786 56.287 0.124 0.000 0.798 16 K CB 1.540 34.097 32.500 0.095 0.000 1.204 16 K HN -0.137 nan 8.250 nan 0.000 0.427 17 I N 5.325 125.982 120.570 0.145 0.000 2.845 17 I HA -0.060 4.109 4.170 -0.003 0.000 0.296 17 I C -0.092 176.181 176.117 0.260 0.000 1.216 17 I CA 0.689 62.075 61.300 0.143 0.000 1.438 17 I CB -0.162 37.860 38.000 0.036 0.000 1.342 17 I HN 0.656 nan 8.210 nan 0.000 0.577 18 Y N 4.659 125.067 120.300 0.181 0.000 2.677 18 Y HA 0.650 5.199 4.550 -0.003 0.000 0.334 18 Y C -1.310 174.694 175.900 0.174 0.000 1.154 18 Y CA -1.573 56.622 58.100 0.158 0.000 1.070 18 Y CB 0.989 39.504 38.460 0.092 0.000 1.294 18 Y HN 0.278 nan 8.280 nan 0.000 0.475 19 K N 1.458 121.959 120.400 0.169 0.000 2.164 19 K HA 0.261 4.579 4.320 -0.003 0.000 0.258 19 K C -1.189 175.456 176.600 0.074 0.000 0.951 19 K CA -0.907 55.355 56.287 -0.042 0.000 0.844 19 K CB 1.327 33.757 32.500 -0.117 0.000 1.099 19 K HN 0.667 nan 8.250 nan 0.000 0.435 20 D N 0.664 121.040 120.400 -0.040 0.000 2.307 20 D HA -0.090 4.548 4.640 -0.003 0.000 0.234 20 D C 0.998 177.307 176.300 0.016 0.000 1.308 20 D CA 0.830 54.848 54.000 0.030 0.000 0.886 20 D CB 0.511 41.273 40.800 -0.064 0.000 1.202 20 D HN 0.425 nan 8.370 nan 0.000 0.479 21 T N 0.100 114.674 114.554 0.034 0.000 2.962 21 T HA -0.110 4.239 4.350 -0.003 0.000 0.270 21 T C 1.222 175.871 174.700 -0.085 0.000 1.088 21 T CA 0.896 62.995 62.100 -0.002 0.000 1.127 21 T CB -0.061 68.822 68.868 0.025 0.000 0.883 21 T HN 0.352 nan 8.240 nan 0.000 0.493 22 E N -0.026 120.073 120.200 -0.168 0.000 2.489 22 E HA 0.212 4.560 4.350 -0.003 0.000 0.193 22 E C 1.457 177.702 176.600 -0.592 0.000 1.057 22 E CA 0.076 56.250 56.400 -0.376 0.000 0.866 22 E CB 0.088 29.546 29.700 -0.404 0.000 0.916 22 E HN 0.512 nan 8.360 nan 0.000 0.500 23 G N 0.952 109.508 108.800 -0.407 0.000 2.143 23 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.249 23 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.249 23 G C -0.141 174.487 174.900 -0.454 0.000 0.981 23 G CA 0.156 45.025 45.100 -0.386 0.000 0.665 23 G HN 0.302 nan 8.290 nan 0.000 0.528 24 Y N -0.918 119.282 120.300 -0.168 0.000 2.335 24 Y HA 0.564 5.112 4.550 -0.003 0.000 0.323 24 Y C 1.007 176.760 175.900 -0.246 0.000 1.224 24 Y CA -1.298 56.676 58.100 -0.210 0.000 1.241 24 Y CB 0.737 39.132 38.460 -0.108 0.000 1.235 24 Y HN 0.142 nan 8.280 nan 0.000 0.492 25 Y N 1.576 121.937 120.300 0.101 0.000 2.569 25 Y HA 0.162 4.711 4.550 -0.003 0.000 0.332 25 Y C 0.305 176.128 175.900 -0.129 0.000 1.120 25 Y CA 0.230 58.306 58.100 -0.040 0.000 1.416 25 Y CB 0.399 38.855 38.460 -0.007 0.000 1.210 25 Y HN 0.545 nan 8.280 nan 0.000 0.528 26 T N 4.948 119.407 114.554 -0.159 0.000 2.883 26 T HA 0.657 5.005 4.350 -0.003 0.000 0.296 26 T C -1.246 173.250 174.700 -0.342 0.000 1.117 26 T CA -0.732 61.171 62.100 -0.329 0.000 1.006 26 T CB 2.187 70.658 68.868 -0.662 0.000 1.191 26 T HN 0.537 nan 8.240 nan 0.000 0.508 27 I N -0.420 120.135 120.570 -0.025 0.000 3.093 27 I HA 0.604 4.772 4.170 -0.003 0.000 0.308 27 I C 0.439 176.729 176.117 0.289 0.000 1.303 27 I CA 0.289 61.697 61.300 0.179 0.000 0.975 27 I CB 1.617 39.695 38.000 0.130 0.000 1.286 27 I HN 0.944 nan 8.210 nan 0.000 0.459 28 G N 4.337 113.303 108.800 0.277 0.000 2.509 28 G HA2 -0.257 3.701 3.960 -0.003 0.000 0.259 28 G HA3 -0.257 3.701 3.960 -0.003 0.000 0.259 28 G C -0.195 174.800 174.900 0.159 0.000 1.169 28 G CA 0.164 45.368 45.100 0.173 0.000 0.953 28 G HN 0.752 nan 8.290 nan 0.000 0.563 29 I N 2.778 123.391 120.570 0.073 0.000 2.234 29 I HA 0.454 4.623 4.170 -0.003 0.000 0.287 29 I C 1.486 177.715 176.117 0.188 0.000 1.131 29 I CA 0.922 62.182 61.300 -0.067 0.000 1.335 29 I CB -0.007 37.610 38.000 -0.637 0.000 1.511 29 I HN 1.852 nan 8.210 nan 0.000 0.588 30 G N 2.641 111.626 108.800 0.309 0.000 2.160 30 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.251 30 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.251 30 G C 0.199 175.256 174.900 0.261 0.000 1.008 30 G CA -0.032 45.291 45.100 0.371 0.000 0.724 30 G HN 0.730 nan 8.290 nan 0.000 0.514 31 H N -0.168 118.997 119.070 0.158 0.000 2.969 31 H HA 0.528 5.082 4.556 -0.003 0.000 0.269 31 H C 0.793 176.122 175.328 0.002 0.000 1.223 31 H CA -0.758 55.329 56.048 0.065 0.000 1.400 31 H CB 0.209 30.027 29.762 0.092 0.000 1.500 31 H HN 0.385 nan 8.280 nan 0.000 0.486 32 L N 5.145 126.165 121.223 -0.338 0.000 2.490 32 L HA 0.019 4.357 4.340 -0.003 0.000 0.274 32 L C -0.103 176.633 176.870 -0.223 0.000 1.201 32 L CA 0.546 55.254 54.840 -0.220 0.000 0.869 32 L CB 0.368 42.299 42.059 -0.213 0.000 1.123 32 L HN 0.840 nan 8.230 nan 0.000 0.484 33 L N 2.823 124.020 121.223 -0.042 0.000 2.269 33 L HA 0.274 4.612 4.340 -0.003 0.000 0.200 33 L C 0.786 177.649 176.870 -0.011 0.000 1.069 33 L CA 0.680 55.535 54.840 0.025 0.000 0.804 33 L CB -0.035 42.073 42.059 0.080 0.000 0.987 33 L HN 0.792 nan 8.230 nan 0.000 0.468 34 T N -1.694 112.858 114.554 -0.004 0.000 2.886 34 T HA 0.217 4.565 4.350 -0.003 0.000 0.330 34 T C -0.375 174.265 174.700 -0.099 0.000 1.488 34 T CA -0.640 61.439 62.100 -0.036 0.000 1.054 34 T CB 1.546 70.431 68.868 0.029 0.000 1.348 34 T HN -0.019 nan 8.240 nan 0.000 0.489 35 K N 1.248 121.498 120.400 -0.249 0.000 2.404 35 K HA 0.181 4.499 4.320 -0.003 0.000 0.194 35 K C 0.906 177.455 176.600 -0.085 0.000 1.023 35 K CA -0.090 55.897 56.287 -0.501 0.000 1.094 35 K CB 0.371 32.453 32.500 -0.696 0.000 0.841 35 K HN 0.480 nan 8.250 nan 0.000 0.523 36 S N 1.758 117.468 115.700 0.016 0.000 2.576 36 S HA 0.132 4.600 4.470 -0.003 0.000 0.276 36 S C -1.896 172.818 174.600 0.190 0.000 1.339 36 S CA -1.333 56.920 58.200 0.088 0.000 1.039 36 S CB 0.853 64.092 63.200 0.064 0.000 0.902 36 S HN -0.087 nan 8.310 nan 0.000 0.516 37 P HA 0.120 nan 4.420 nan 0.000 0.245 37 P C -0.457 177.026 177.300 0.305 0.000 1.212 37 P CA 0.181 63.395 63.100 0.191 0.000 0.774 37 P CB -0.104 31.659 31.700 0.105 0.000 0.999 38 S N 0.220 116.059 115.700 0.230 0.000 2.480 38 S HA 0.248 4.717 4.470 -0.003 0.000 0.286 38 S C 0.985 175.593 174.600 0.013 0.000 1.180 38 S CA -0.761 57.526 58.200 0.145 0.000 1.075 38 S CB 1.197 64.430 63.200 0.054 0.000 0.996 38 S HN -0.064 nan 8.310 nan 0.000 0.487 39 L N 2.002 123.141 121.223 -0.140 0.000 2.265 39 L HA -0.127 4.212 4.340 -0.003 0.000 0.215 39 L C 1.330 178.025 176.870 -0.291 0.000 1.117 39 L CA 1.135 55.651 54.840 -0.539 0.000 0.782 39 L CB -0.401 41.505 42.059 -0.255 0.000 0.914 39 L HN 0.674 nan 8.230 nan 0.000 0.441 40 N N 0.076 118.695 118.700 -0.134 0.000 2.207 40 N HA -0.057 4.682 4.740 -0.003 0.000 0.182 40 N C 1.859 177.323 175.510 -0.078 0.000 1.020 40 N CA 1.276 54.273 53.050 -0.088 0.000 0.858 40 N CB -0.042 38.419 38.487 -0.043 0.000 0.991 40 N HN 0.299 nan 8.380 nan 0.000 0.427 41 A N 1.151 123.938 122.820 -0.056 0.000 1.908 41 A HA -0.049 4.270 4.320 -0.003 0.000 0.218 41 A C 2.337 179.888 177.584 -0.055 0.000 1.181 41 A CA 2.020 54.037 52.037 -0.033 0.000 0.627 41 A CB -0.777 18.226 19.000 0.005 0.000 0.818 41 A HN 0.315 nan 8.150 nan 0.000 0.445 42 A N -0.557 122.189 122.820 -0.124 0.000 1.902 42 A HA -0.135 4.183 4.320 -0.003 0.000 0.217 42 A C 2.093 179.601 177.584 -0.128 0.000 1.181 42 A CA 2.081 54.024 52.037 -0.157 0.000 0.623 42 A CB -0.382 18.360 19.000 -0.430 0.000 0.818 42 A HN 0.454 nan 8.150 nan 0.000 0.443 43 K N -0.331 119.981 120.400 -0.147 0.000 2.097 43 K HA -0.070 4.248 4.320 -0.003 0.000 0.205 43 K C 2.410 178.979 176.600 -0.052 0.000 1.050 43 K CA 1.265 57.497 56.287 -0.092 0.000 0.938 43 K CB -0.209 32.239 32.500 -0.086 0.000 0.718 43 K HN 0.453 nan 8.250 nan 0.000 0.442 44 S N 0.485 116.157 115.700 -0.047 0.000 2.368 44 S HA -0.135 4.333 4.470 -0.003 0.000 0.224 44 S C 1.682 176.272 174.600 -0.017 0.000 1.029 44 S CA 1.098 59.282 58.200 -0.028 0.000 0.988 44 S CB -0.148 63.038 63.200 -0.025 0.000 0.838 44 S HN 0.221 nan 8.310 nan 0.000 0.462 45 E N 0.844 121.036 120.200 -0.014 0.000 2.110 45 E HA -0.114 4.234 4.350 -0.003 0.000 0.193 45 E C 2.090 178.698 176.600 0.014 0.000 0.988 45 E CA 0.888 57.291 56.400 0.006 0.000 0.804 45 E CB -0.553 29.157 29.700 0.016 0.000 0.745 45 E HN 0.493 nan 8.360 nan 0.000 0.458 46 L N 1.903 123.128 121.223 0.003 0.000 2.017 46 L HA -0.175 4.164 4.340 -0.003 0.000 0.208 46 L C 1.543 178.408 176.870 -0.009 0.000 1.073 46 L CA 1.942 56.783 54.840 0.001 0.000 0.745 46 L CB -0.410 41.645 42.059 -0.007 0.000 0.894 46 L HN -0.106 nan 8.230 nan 0.000 0.432 47 D N -0.490 119.903 120.400 -0.012 0.000 2.178 47 D HA -0.193 4.446 4.640 -0.003 0.000 0.202 47 D C 2.114 178.409 176.300 -0.009 0.000 0.974 47 D CA 1.100 55.093 54.000 -0.011 0.000 0.841 47 D CB -0.054 40.738 40.800 -0.012 0.000 0.953 47 D HN 0.408 nan 8.370 nan 0.000 0.478 48 K N 0.667 121.064 120.400 -0.005 0.000 2.026 48 K HA -0.100 4.219 4.320 -0.003 0.000 0.208 48 K C 1.981 178.580 176.600 -0.002 0.000 1.048 48 K CA 1.284 57.570 56.287 -0.001 0.000 0.929 48 K CB -0.013 32.489 32.500 0.003 0.000 0.713 48 K HN 0.019 nan 8.250 nan 0.000 0.439 49 A N 0.910 123.728 122.820 -0.003 0.000 1.930 49 A HA -0.104 4.214 4.320 -0.003 0.000 0.217 49 A C 1.908 179.471 177.584 -0.035 0.000 1.175 49 A CA 1.207 53.233 52.037 -0.019 0.000 0.627 49 A CB -0.248 18.729 19.000 -0.038 0.000 0.815 49 A HN 0.292 nan 8.150 nan 0.000 0.443 50 I N -1.921 118.631 120.570 -0.030 0.000 3.265 50 I HA 0.152 4.321 4.170 -0.003 0.000 0.282 50 I C 1.742 177.850 176.117 -0.014 0.000 1.207 50 I CA 1.317 62.602 61.300 -0.026 0.000 1.449 50 I CB -1.165 36.821 38.000 -0.024 0.000 1.121 50 I HN 0.518 nan 8.210 nan 0.000 0.442 51 G N 2.851 111.644 108.800 -0.011 0.000 2.142 51 G HA2 -0.244 3.714 3.960 -0.003 0.000 0.225 51 G HA3 -0.244 3.714 3.960 -0.003 0.000 0.225 51 G C 0.367 175.264 174.900 -0.006 0.000 1.015 51 G CA 0.482 45.578 45.100 -0.007 0.000 0.716 51 G HN 0.589 nan 8.290 nan 0.000 0.508 52 R N -2.017 118.479 120.500 -0.007 0.000 2.762 52 R HA 0.556 4.894 4.340 -0.003 0.000 0.271 52 R C -1.234 175.062 176.300 -0.007 0.000 1.038 52 R CA -0.962 55.135 56.100 -0.006 0.000 0.906 52 R CB 0.217 30.514 30.300 -0.005 0.000 1.259 52 R HN 0.010 nan 8.270 nan 0.000 0.457 53 N N -0.183 118.513 118.700 -0.006 0.000 2.415 53 N HA 0.235 4.973 4.740 -0.003 0.000 0.246 53 N C -0.264 175.242 175.510 -0.007 0.000 1.078 53 N CA -0.341 52.705 53.050 -0.007 0.000 0.942 53 N CB 0.889 39.372 38.487 -0.006 0.000 1.140 53 N HN 0.519 nan 8.380 nan 0.000 0.501 54 C N 1.547 120.842 119.300 -0.008 0.000 2.551 54 C HA 0.226 4.684 4.460 -0.003 0.000 0.277 54 C C 1.145 176.132 174.990 -0.005 0.000 1.349 54 C CA -0.262 58.753 59.018 -0.005 0.000 1.750 54 C CB -1.396 26.341 27.740 -0.005 0.000 2.058 54 C HN 0.977 nan 8.230 nan 0.000 0.518 55 N N -0.071 118.623 118.700 -0.010 0.000 2.735 55 N HA -0.130 4.608 4.740 -0.003 0.000 0.248 55 N C 0.680 176.183 175.510 -0.011 0.000 1.083 55 N CA 1.440 54.483 53.050 -0.011 0.000 0.703 55 N CB -1.302 37.181 38.487 -0.007 0.000 1.005 55 N HN 0.926 nan 8.380 nan 0.000 0.550 56 G N -2.641 106.150 108.800 -0.014 0.000 2.179 56 G HA2 -0.137 3.821 3.960 -0.003 0.000 0.260 56 G HA3 -0.137 3.821 3.960 -0.003 0.000 0.260 56 G C 0.117 175.026 174.900 0.014 0.000 0.977 56 G CA 0.758 45.852 45.100 -0.010 0.000 0.641 56 G HN 1.460 nan 8.290 nan 0.000 0.533 57 V N 1.380 121.303 119.914 0.014 0.000 2.888 57 V HA 0.845 4.964 4.120 -0.003 0.000 0.309 57 V C -0.173 175.933 176.094 0.020 0.000 1.114 57 V CA -0.434 61.881 62.300 0.025 0.000 0.940 57 V CB 1.966 33.802 31.823 0.022 0.000 1.021 57 V HN 1.002 nan 8.190 nan 0.000 0.426 58 I N 2.539 123.125 120.570 0.026 0.000 3.108 58 I HA 0.837 5.005 4.170 -0.003 0.000 0.312 58 I C 0.097 176.226 176.117 0.020 0.000 1.095 58 I CA -0.535 60.776 61.300 0.019 0.000 1.000 58 I CB 2.351 40.362 38.000 0.019 0.000 1.229 58 I HN 0.735 nan 8.210 nan 0.000 0.454 59 T N -0.873 113.690 114.554 0.015 0.000 2.874 59 T HA 0.291 4.639 4.350 -0.003 0.000 0.281 59 T C 0.802 175.512 174.700 0.018 0.000 0.994 59 T CA -0.475 61.633 62.100 0.013 0.000 1.015 59 T CB 1.754 70.628 68.868 0.009 0.000 1.028 59 T HN 0.878 nan 8.240 nan 0.000 0.523 60 K N 0.265 120.674 120.400 0.015 0.000 2.044 60 K HA -0.218 4.100 4.320 -0.003 0.000 0.210 60 K C 1.911 178.527 176.600 0.026 0.000 1.049 60 K CA 1.949 58.247 56.287 0.017 0.000 0.927 60 K CB -0.361 32.145 32.500 0.010 0.000 0.713 60 K HN 0.725 nan 8.250 nan 0.000 0.443 61 D N 0.495 120.908 120.400 0.020 0.000 2.133 61 D HA -0.212 4.426 4.640 -0.003 0.000 0.192 61 D C 1.671 177.989 176.300 0.029 0.000 1.001 61 D CA 1.650 55.662 54.000 0.021 0.000 0.844 61 D CB 0.092 40.899 40.800 0.012 0.000 0.944 61 D HN 0.380 nan 8.370 nan 0.000 0.447 62 E N 0.069 120.282 120.200 0.023 0.000 2.107 62 E HA -0.087 4.261 4.350 -0.003 0.000 0.191 62 E C 2.079 178.698 176.600 0.033 0.000 0.982 62 E CA 0.704 57.115 56.400 0.019 0.000 0.809 62 E CB -0.010 29.695 29.700 0.007 0.000 0.756 62 E HN 0.218 nan 8.360 nan 0.000 0.459 63 A N 1.326 124.174 122.820 0.045 0.000 1.930 63 A HA -0.216 4.103 4.320 -0.003 0.000 0.217 63 A C 1.871 179.533 177.584 0.130 0.000 1.175 63 A CA 1.298 53.376 52.037 0.068 0.000 0.627 63 A CB -0.285 18.745 19.000 0.050 0.000 0.815 63 A HN 0.141 nan 8.150 nan 0.000 0.443 64 E N -0.590 119.687 120.200 0.129 0.000 2.208 64 E HA -0.141 4.207 4.350 -0.003 0.000 0.193 64 E C 2.010 178.733 176.600 0.205 0.000 0.988 64 E CA 0.959 57.484 56.400 0.208 0.000 0.828 64 E CB -0.053 29.726 29.700 0.132 0.000 0.763 64 E HN 0.646 nan 8.360 nan 0.000 0.478 65 K N 1.104 121.576 120.400 0.121 0.000 2.025 65 K HA -0.123 4.195 4.320 -0.003 0.000 0.207 65 K C 2.111 178.782 176.600 0.118 0.000 1.049 65 K CA 0.810 57.151 56.287 0.091 0.000 0.933 65 K CB 0.000 32.526 32.500 0.043 0.000 0.714 65 K HN 0.073 nan 8.250 nan 0.000 0.438 66 L N 0.197 121.482 121.223 0.102 0.000 2.046 66 L HA -0.172 4.167 4.340 -0.003 0.000 0.208 66 L C 2.442 179.490 176.870 0.297 0.000 1.077 66 L CA 1.387 56.276 54.840 0.083 0.000 0.747 66 L CB -0.492 41.503 42.059 -0.106 0.000 0.896 66 L HN 0.237 nan 8.230 nan 0.000 0.432 67 F N 1.025 121.084 119.950 0.182 0.000 2.134 67 F HA -0.256 4.270 4.527 -0.002 0.000 0.299 67 F C 2.210 178.206 175.800 0.326 0.000 1.097 67 F CA 1.697 59.870 58.000 0.288 0.000 1.264 67 F CB -0.081 39.077 39.000 0.262 0.000 1.001 67 F HN 0.138 nan 8.300 nan 0.000 0.479 68 N N -0.108 118.769 118.700 0.296 0.000 2.120 68 N HA -0.234 4.504 4.740 -0.003 0.000 0.188 68 N C 1.654 177.260 175.510 0.160 0.000 1.024 68 N CA 1.597 54.774 53.050 0.211 0.000 0.852 68 N CB -0.186 38.371 38.487 0.116 0.000 1.003 68 N HN 0.452 nan 8.380 nan 0.000 0.424 69 Q N 0.403 120.294 119.800 0.152 0.000 2.084 69 Q HA -0.150 4.188 4.340 -0.003 0.000 0.202 69 Q C 1.032 177.111 176.000 0.131 0.000 0.978 69 Q CA 1.119 56.993 55.803 0.118 0.000 0.844 69 Q CB 0.029 28.829 28.738 0.102 0.000 0.898 69 Q HN 0.397 nan 8.270 nan 0.000 0.426 70 D N 0.026 120.555 120.400 0.215 0.000 2.117 70 D HA -0.109 4.529 4.640 -0.003 0.000 0.198 70 D C 2.013 178.436 176.300 0.205 0.000 0.982 70 D CA 0.861 54.989 54.000 0.214 0.000 0.828 70 D CB -0.162 40.838 40.800 0.333 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 1.003 121.011 119.914 0.157 0.000 2.295 71 V HA -0.250 3.868 4.120 -0.003 0.000 0.246 71 V C 2.123 178.192 176.094 -0.041 0.000 1.049 71 V CA 1.927 64.191 62.300 -0.060 0.000 1.024 71 V CB -0.515 30.947 31.823 -0.603 0.000 0.648 71 V HN 0.101 nan 8.190 nan 0.000 0.447 72 D N 0.158 120.559 120.400 0.002 0.000 2.123 72 D HA -0.178 4.461 4.640 -0.003 0.000 0.196 72 D C 2.102 178.398 176.300 -0.006 0.000 0.992 72 D CA 1.625 55.629 54.000 0.007 0.000 0.833 72 D CB -0.168 40.654 40.800 0.037 0.000 0.954 72 D HN 0.387 nan 8.370 nan 0.000 0.455 73 A N 0.318 123.143 122.820 0.008 0.000 1.930 73 A HA 0.059 4.378 4.320 -0.003 0.000 0.217 73 A C 2.344 179.908 177.584 -0.034 0.000 1.175 73 A CA 2.061 54.090 52.037 -0.013 0.000 0.627 73 A CB -1.039 17.956 19.000 -0.008 0.000 0.815 73 A HN 0.321 nan 8.150 nan 0.000 0.443 74 A N -0.373 122.438 122.820 -0.015 0.000 1.865 74 A HA -0.072 4.247 4.320 -0.003 0.000 0.217 74 A C 2.234 179.775 177.584 -0.072 0.000 1.191 74 A CA 1.993 54.019 52.037 -0.018 0.000 0.623 74 A CB -1.161 17.884 19.000 0.075 0.000 0.826 74 A HN 0.439 nan 8.150 nan 0.000 0.444 75 V N -0.126 119.735 119.914 -0.087 0.000 2.332 75 V HA -0.302 3.816 4.120 -0.003 0.000 0.248 75 V C 2.667 178.650 176.094 -0.184 0.000 1.055 75 V CA 2.426 64.629 62.300 -0.163 0.000 1.038 75 V CB -0.844 30.907 31.823 -0.119 0.000 0.651 75 V HN 0.525 nan 8.190 nan 0.000 0.450 76 R N -0.115 120.317 120.500 -0.112 0.000 2.096 76 R HA -0.087 4.252 4.340 -0.003 0.000 0.235 76 R C 2.447 178.685 176.300 -0.103 0.000 1.127 76 R CA 1.357 57.400 56.100 -0.095 0.000 0.968 76 R CB -0.731 29.535 30.300 -0.057 0.000 0.861 76 R HN 0.611 nan 8.270 nan 0.000 0.440 77 G N 0.977 109.718 108.800 -0.098 0.000 2.404 77 G HA2 -0.227 3.732 3.960 -0.003 0.000 0.215 77 G HA3 -0.227 3.732 3.960 -0.003 0.000 0.215 77 G C 1.419 176.248 174.900 -0.118 0.000 1.174 77 G CA 0.545 45.590 45.100 -0.093 0.000 0.780 77 G HN 0.151 nan 8.290 nan 0.000 0.537 78 I N 0.657 121.132 120.570 -0.159 0.000 2.145 78 I HA -0.231 3.938 4.170 -0.003 0.000 0.244 78 I C 2.668 178.658 176.117 -0.211 0.000 1.075 78 I CA 1.050 62.228 61.300 -0.204 0.000 1.332 78 I CB -0.218 37.565 38.000 -0.362 0.000 1.033 78 I HN 0.131 nan 8.210 nan 0.000 0.410 79 L N -0.254 120.830 121.223 -0.231 0.000 2.275 79 L HA -0.149 4.190 4.340 -0.003 0.000 0.215 79 L C 2.445 179.240 176.870 -0.125 0.000 1.119 79 L CA 1.104 55.837 54.840 -0.178 0.000 0.790 79 L CB -0.530 41.437 42.059 -0.153 0.000 0.919 79 L HN 0.180 nan 8.230 nan 0.000 0.443 80 R N -0.679 119.755 120.500 -0.110 0.000 2.280 80 R HA 0.067 4.405 4.340 -0.003 0.000 0.195 80 R C 0.614 176.862 176.300 -0.086 0.000 0.935 80 R CA -0.086 55.963 56.100 -0.085 0.000 1.033 80 R CB 0.077 30.336 30.300 -0.068 0.000 0.964 80 R HN 0.191 nan 8.270 nan 0.000 0.489 81 N N 0.911 119.552 118.700 -0.099 0.000 2.439 81 N HA 0.107 4.845 4.740 -0.003 0.000 0.249 81 N C 0.547 175.982 175.510 -0.125 0.000 1.003 81 N CA 0.065 53.062 53.050 -0.089 0.000 0.942 81 N CB 1.590 40.032 38.487 -0.074 0.000 1.115 81 N HN 0.029 nan 8.380 nan 0.000 0.505 82 A N 5.354 128.098 122.820 -0.127 0.000 1.870 82 A HA -0.285 4.033 4.320 -0.003 0.000 0.219 82 A C 2.034 179.492 177.584 -0.209 0.000 1.224 82 A CA 1.925 53.844 52.037 -0.197 0.000 0.650 82 A CB -0.467 18.497 19.000 -0.062 0.000 0.836 82 A HN 0.767 nan 8.150 nan 0.000 0.454 83 K N -0.476 119.899 120.400 -0.041 0.000 2.001 83 K HA -0.139 4.179 4.320 -0.003 0.000 0.214 83 K C 1.933 178.547 176.600 0.023 0.000 1.050 83 K CA 1.910 58.220 56.287 0.038 0.000 0.934 83 K CB -0.528 31.990 32.500 0.030 0.000 0.718 83 K HN 0.539 nan 8.250 nan 0.000 0.443 84 L N 0.685 121.896 121.223 -0.021 0.000 2.017 84 L HA -0.213 4.125 4.340 -0.003 0.000 0.208 84 L C 2.564 179.445 176.870 0.018 0.000 1.073 84 L CA 1.466 56.305 54.840 -0.002 0.000 0.745 84 L CB -0.504 41.535 42.059 -0.033 0.000 0.894 84 L HN 0.197 nan 8.230 nan 0.000 0.432 85 K N -0.211 120.142 120.400 -0.078 0.000 2.063 85 K HA -0.225 4.094 4.320 -0.003 0.000 0.208 85 K C 2.014 178.636 176.600 0.037 0.000 1.048 85 K CA 1.718 57.966 56.287 -0.065 0.000 0.928 85 K CB -0.166 32.219 32.500 -0.192 0.000 0.713 85 K HN 0.411 nan 8.250 nan 0.000 0.442 86 H N -0.723 118.391 119.070 0.072 0.000 2.352 86 H HA -0.122 4.434 4.556 -0.002 0.000 0.299 86 H C 2.061 177.441 175.328 0.086 0.000 1.097 86 H CA 1.531 57.620 56.048 0.068 0.000 1.311 86 H CB 0.087 29.872 29.762 0.039 0.000 1.377 86 H HN -0.008 nan 8.280 nan 0.000 0.504 87 V N 0.257 120.301 119.914 0.216 0.000 2.307 87 V HA -0.285 3.834 4.120 -0.003 0.000 0.245 87 V C 1.965 178.175 176.094 0.193 0.000 1.045 87 V CA 1.824 64.225 62.300 0.169 0.000 1.024 87 V CB -0.773 31.130 31.823 0.132 0.000 0.651 87 V HN 0.412 nan 8.190 nan 0.000 0.449 88 Y N 1.513 121.862 120.300 0.082 0.000 2.081 88 Y HA -0.319 4.229 4.550 -0.004 0.000 0.280 88 Y C 2.471 178.415 175.900 0.074 0.000 1.163 88 Y CA 2.281 60.424 58.100 0.072 0.000 1.135 88 Y CB -0.228 38.255 38.460 0.038 0.000 0.970 88 Y HN 0.284 nan 8.280 nan 0.000 0.498 89 D N -0.940 119.602 120.400 0.235 0.000 2.263 89 D HA -0.144 4.494 4.640 -0.003 0.000 0.208 89 D C 2.306 178.645 176.300 0.065 0.000 0.971 89 D CA 1.448 55.531 54.000 0.137 0.000 0.867 89 D CB -0.365 40.536 40.800 0.168 0.000 0.929 89 D HN 0.479 nan 8.370 nan 0.000 0.492 90 S N -0.686 115.064 115.700 0.084 0.000 2.527 90 S HA 0.030 4.498 4.470 -0.003 0.000 0.222 90 S C 0.986 175.630 174.600 0.073 0.000 0.985 90 S CA -0.119 58.125 58.200 0.073 0.000 0.921 90 S CB -0.041 63.206 63.200 0.079 0.000 0.772 90 S HN 0.072 nan 8.310 nan 0.000 0.529 91 L N 2.794 124.034 121.223 0.029 0.000 2.399 91 L HA 0.411 4.749 4.340 -0.003 0.000 0.265 91 L C 0.564 177.402 176.870 -0.054 0.000 1.089 91 L CA -1.024 53.837 54.840 0.036 0.000 0.802 91 L CB 0.609 42.673 42.059 0.010 0.000 1.180 91 L HN 0.350 nan 8.230 nan 0.000 0.454 92 D N 0.890 121.263 120.400 -0.045 0.000 2.384 92 D HA 0.072 4.710 4.640 -0.003 0.000 0.244 92 D C 0.746 176.955 176.300 -0.151 0.000 1.251 92 D CA -0.110 53.836 54.000 -0.090 0.000 0.961 92 D CB 1.345 42.089 40.800 -0.093 0.000 1.116 92 D HN 0.569 nan 8.370 nan 0.000 0.484 93 A N 0.511 123.258 122.820 -0.122 0.000 1.933 93 A HA -0.087 4.232 4.320 -0.003 0.000 0.218 93 A C 2.384 179.881 177.584 -0.145 0.000 1.175 93 A CA 1.315 53.288 52.037 -0.108 0.000 0.628 93 A CB -0.834 18.148 19.000 -0.030 0.000 0.814 93 A HN 0.429 nan 8.150 nan 0.000 0.444 94 V N 0.056 119.826 119.914 -0.241 0.000 2.307 94 V HA -0.246 3.873 4.120 -0.003 0.000 0.245 94 V C 2.607 178.390 176.094 -0.518 0.000 1.045 94 V CA 2.162 64.162 62.300 -0.500 0.000 1.024 94 V CB -0.809 30.575 31.823 -0.732 0.000 0.651 94 V HN 0.531 nan 8.190 nan 0.000 0.449 95 R N -0.226 120.036 120.500 -0.397 0.000 2.120 95 R HA -0.128 4.210 4.340 -0.003 0.000 0.234 95 R C 2.490 178.661 176.300 -0.214 0.000 1.123 95 R CA 1.283 57.191 56.100 -0.320 0.000 0.975 95 R CB -0.378 29.823 30.300 -0.166 0.000 0.866 95 R HN 0.462 nan 8.270 nan 0.000 0.446 96 R N 0.008 120.386 120.500 -0.203 0.000 2.105 96 R HA -0.134 4.204 4.340 -0.003 0.000 0.239 96 R C 2.362 178.641 176.300 -0.036 0.000 1.135 96 R CA 1.503 57.487 56.100 -0.193 0.000 0.967 96 R CB -0.408 29.625 30.300 -0.445 0.000 0.861 96 R HN 0.275 nan 8.270 nan 0.000 0.442 97 C N -0.250 118.986 119.300 -0.107 0.000 2.425 97 C HA -0.067 4.392 4.460 -0.003 0.000 0.277 97 C C 2.871 177.774 174.990 -0.146 0.000 1.280 97 C CA 0.763 59.745 59.018 -0.060 0.000 1.744 97 C CB -0.885 26.890 27.740 0.058 0.000 1.989 97 C HN 0.593 nan 8.230 nan 0.000 0.491 98 A N -0.167 122.436 122.820 -0.362 0.000 1.930 98 A HA -0.096 4.223 4.320 -0.003 0.000 0.217 98 A C 2.015 179.416 177.584 -0.304 0.000 1.175 98 A CA 1.385 53.089 52.037 -0.555 0.000 0.627 98 A CB -0.517 17.622 19.000 -1.436 0.000 0.815 98 A HN 0.501 nan 8.150 nan 0.000 0.443 99 L N -0.110 121.087 121.223 -0.043 0.000 2.109 99 L HA -0.012 4.326 4.340 -0.003 0.000 0.207 99 L C 2.168 179.102 176.870 0.106 0.000 1.086 99 L CA 1.413 56.383 54.840 0.217 0.000 0.760 99 L CB -0.329 41.939 42.059 0.348 0.000 0.910 99 L HN 0.423 nan 8.230 nan 0.000 0.437 100 I N -0.289 120.338 120.570 0.096 0.000 2.226 100 I HA -0.316 3.853 4.170 -0.003 0.000 0.245 100 I C 2.352 178.505 176.117 0.060 0.000 1.100 100 I CA 1.408 62.747 61.300 0.065 0.000 1.374 100 I CB -0.623 37.404 38.000 0.045 0.000 1.057 100 I HN 0.434 nan 8.210 nan 0.000 0.413 101 N N 1.375 120.091 118.700 0.027 0.000 2.069 101 N HA -0.194 4.544 4.740 -0.003 0.000 0.191 101 N C 1.960 177.540 175.510 0.117 0.000 1.031 101 N CA 1.754 54.841 53.050 0.062 0.000 0.852 101 N CB -0.100 38.413 38.487 0.043 0.000 1.018 101 N HN 0.284 nan 8.380 nan 0.000 0.423 102 M N -0.055 119.558 119.600 0.021 0.000 2.080 102 M HA -0.148 4.330 4.480 -0.003 0.000 0.260 102 M C 2.258 178.500 176.300 -0.097 0.000 1.068 102 M CA 1.213 56.435 55.300 -0.131 0.000 1.109 102 M CB -0.297 32.106 32.600 -0.329 0.000 1.342 102 M HN -0.057 nan 8.290 nan 0.000 0.405 103 V N -0.022 119.869 119.914 -0.037 0.000 2.343 103 V HA -0.279 3.840 4.120 -0.003 0.000 0.247 103 V C 2.139 178.249 176.094 0.027 0.000 1.051 103 V CA 1.953 64.234 62.300 -0.031 0.000 1.036 103 V CB -0.807 31.000 31.823 -0.027 0.000 0.654 103 V HN 0.366 nan 8.190 nan 0.000 0.451 104 F N 0.621 120.548 119.950 -0.038 0.000 2.091 104 F HA -0.283 4.242 4.527 -0.003 0.000 0.299 104 F C 2.604 178.416 175.800 0.021 0.000 1.103 104 F CA 2.509 60.510 58.000 0.001 0.000 1.228 104 F CB -0.207 38.812 39.000 0.032 0.000 0.984 104 F HN 0.130 nan 8.300 nan 0.000 0.477 105 Q N -0.237 119.722 119.800 0.266 0.000 2.137 105 Q HA -0.154 4.184 4.340 -0.003 0.000 0.198 105 Q C 2.018 178.055 176.000 0.063 0.000 0.960 105 Q CA 1.754 57.678 55.803 0.202 0.000 0.847 105 Q CB -0.036 28.851 28.738 0.248 0.000 0.915 105 Q HN 0.655 nan 8.270 nan 0.000 0.448 106 M N -2.700 116.894 119.600 -0.009 0.000 2.304 106 M HA 0.368 4.846 4.480 -0.003 0.000 0.281 106 M C 0.392 176.659 176.300 -0.055 0.000 1.014 106 M CA 0.698 55.977 55.300 -0.035 0.000 1.054 106 M CB 1.431 33.977 32.600 -0.091 0.000 1.551 106 M HN 0.067 nan 8.290 nan 0.000 0.548 107 G N 1.789 110.542 108.800 -0.077 0.000 2.716 107 G HA2 -0.176 3.783 3.960 -0.003 0.000 0.686 107 G HA3 -0.176 3.783 3.960 -0.003 0.000 0.686 107 G C -0.148 174.707 174.900 -0.075 0.000 1.337 107 G CA -0.033 45.019 45.100 -0.080 0.000 0.829 107 G HN 0.489 nan 8.290 nan 0.000 0.599 108 E N -0.167 119.992 120.200 -0.068 0.000 2.065 108 E HA -0.200 4.148 4.350 -0.003 0.000 0.201 108 E C 2.729 179.302 176.600 -0.044 0.000 1.016 108 E CA 2.183 58.547 56.400 -0.061 0.000 0.818 108 E CB -0.140 29.528 29.700 -0.055 0.000 0.749 108 E HN 0.637 nan 8.360 nan 0.000 0.453 109 T N -0.202 114.333 114.554 -0.032 0.000 2.674 109 T HA -0.149 4.200 4.350 -0.003 0.000 0.265 109 T C 1.748 176.458 174.700 0.016 0.000 1.039 109 T CA 1.332 63.427 62.100 -0.008 0.000 1.150 109 T CB -0.664 68.199 68.868 -0.008 0.000 0.864 109 T HN 0.396 nan 8.240 nan 0.000 0.427 110 G N 1.025 109.830 108.800 0.010 0.000 2.491 110 G HA2 -0.208 3.751 3.960 -0.003 0.000 0.218 110 G HA3 -0.208 3.751 3.960 -0.003 0.000 0.218 110 G C 1.706 176.632 174.900 0.044 0.000 1.180 110 G CA 1.163 46.292 45.100 0.049 0.000 0.774 110 G HN 0.449 nan 8.290 nan 0.000 0.562 111 V N 1.564 121.411 119.914 -0.112 0.000 2.427 111 V HA -0.070 4.048 4.120 -0.003 0.000 0.248 111 V C 3.281 179.354 176.094 -0.037 0.000 1.051 111 V CA 1.786 63.935 62.300 -0.252 0.000 1.048 111 V CB -0.811 30.838 31.823 -0.288 0.000 0.666 111 V HN 0.480 nan 8.190 nan 0.000 0.456 112 A N 0.672 123.496 122.820 0.007 0.000 2.125 112 A HA -0.049 4.270 4.320 -0.003 0.000 0.219 112 A C 2.234 179.882 177.584 0.107 0.000 1.156 112 A CA 1.514 53.578 52.037 0.045 0.000 0.671 112 A CB -0.850 18.161 19.000 0.019 0.000 0.794 112 A HN 0.558 nan 8.150 nan 0.000 0.459 113 G N -1.929 106.976 108.800 0.174 0.000 2.744 113 G HA2 0.074 4.032 3.960 -0.003 0.000 0.211 113 G HA3 0.074 4.032 3.960 -0.003 0.000 0.211 113 G C 0.544 175.585 174.900 0.234 0.000 1.143 113 G CA -0.054 45.154 45.100 0.180 0.000 0.788 113 G HN 0.493 nan 8.290 nan 0.000 0.534 114 F N 1.914 121.849 119.950 -0.025 0.000 2.833 114 F HA 0.148 4.672 4.527 -0.004 0.000 0.327 114 F C 2.012 177.797 175.800 -0.026 0.000 1.184 114 F CA -0.666 57.319 58.000 -0.025 0.000 1.328 114 F CB 0.003 38.974 39.000 -0.048 0.000 1.440 114 F HN -0.030 nan 8.300 nan 0.000 0.569 115 T N -0.376 114.243 114.554 0.108 0.000 2.620 115 T HA -0.290 4.058 4.350 -0.003 0.000 0.267 115 T C 1.965 176.686 174.700 0.036 0.000 1.044 115 T CA 1.834 63.969 62.100 0.058 0.000 1.161 115 T CB -0.137 68.745 68.868 0.024 0.000 0.862 115 T HN 0.411 nan 8.240 nan 0.000 0.438 116 N N 1.008 119.717 118.700 0.015 0.000 2.142 116 N HA -0.042 4.696 4.740 -0.003 0.000 0.186 116 N C 2.241 177.753 175.510 0.003 0.000 1.023 116 N CA 1.375 54.424 53.050 -0.003 0.000 0.852 116 N CB -0.500 37.974 38.487 -0.021 0.000 0.998 116 N HN 0.375 nan 8.380 nan 0.000 0.424 117 S N 1.738 117.459 115.700 0.035 0.000 2.383 117 S HA 0.023 4.491 4.470 -0.003 0.000 0.227 117 S C 2.224 176.812 174.600 -0.020 0.000 1.026 117 S CA 0.566 58.781 58.200 0.025 0.000 0.981 117 S CB -0.373 62.884 63.200 0.095 0.000 0.818 117 S HN 0.234 nan 8.310 nan 0.000 0.472 118 L N 0.973 122.203 121.223 0.012 0.000 2.079 118 L HA -0.125 4.214 4.340 -0.003 0.000 0.210 118 L C 2.980 179.839 176.870 -0.018 0.000 1.081 118 L CA 1.212 56.047 54.840 -0.008 0.000 0.752 118 L CB -0.469 41.609 42.059 0.032 0.000 0.896 118 L HN 0.257 nan 8.230 nan 0.000 0.433 119 R N 0.034 120.524 120.500 -0.017 0.000 2.073 119 R HA -0.135 4.203 4.340 -0.003 0.000 0.234 119 R C 2.284 178.543 176.300 -0.069 0.000 1.134 119 R CA 1.613 57.693 56.100 -0.033 0.000 0.952 119 R CB -0.262 30.021 30.300 -0.028 0.000 0.850 119 R HN 0.350 nan 8.270 nan 0.000 0.433 120 M N 0.312 119.866 119.600 -0.076 0.000 2.117 120 M HA -0.170 4.309 4.480 -0.003 0.000 0.262 120 M C 2.299 178.491 176.300 -0.179 0.000 1.065 120 M CA 1.483 56.713 55.300 -0.117 0.000 1.114 120 M CB -0.196 32.352 32.600 -0.086 0.000 1.361 120 M HN 0.120 nan 8.290 nan 0.000 0.408 121 L N -0.537 120.610 121.223 -0.127 0.000 2.056 121 L HA -0.227 4.112 4.340 -0.003 0.000 0.207 121 L C 2.656 179.453 176.870 -0.121 0.000 1.078 121 L CA 1.304 56.095 54.840 -0.083 0.000 0.749 121 L CB -0.673 41.352 42.059 -0.058 0.000 0.901 121 L HN 0.403 nan 8.230 nan 0.000 0.433 122 Q N -0.105 119.648 119.800 -0.078 0.000 2.135 122 Q HA -0.273 4.065 4.340 -0.003 0.000 0.204 122 Q C 2.004 177.917 176.000 -0.145 0.000 0.981 122 Q CA 1.639 57.404 55.803 -0.064 0.000 0.856 122 Q CB 0.032 28.752 28.738 -0.031 0.000 0.902 122 Q HN 0.565 nan 8.270 nan 0.000 0.425 123 Q N -0.290 119.387 119.800 -0.206 0.000 2.444 123 Q HA -0.005 4.333 4.340 -0.003 0.000 0.206 123 Q C -0.357 175.404 176.000 -0.399 0.000 0.948 123 Q CA 0.188 55.849 55.803 -0.236 0.000 0.946 123 Q CB 0.423 29.044 28.738 -0.194 0.000 1.027 123 Q HN 0.164 nan 8.270 nan 0.000 0.513 124 K N 0.067 120.055 120.400 -0.686 0.000 3.192 124 K HA -0.201 4.118 4.320 -0.003 0.000 0.278 124 K C -0.827 174.946 176.600 -1.379 0.000 1.164 124 K CA 0.557 55.977 56.287 -1.445 0.000 0.816 124 K CB -1.452 30.524 32.500 -0.872 0.000 1.256 124 K HN 0.270 nan 8.250 nan 0.000 0.497 125 R N 0.375 120.389 120.500 -0.811 0.000 2.825 125 R HA 0.108 4.447 4.340 -0.003 0.000 0.261 125 R C 0.730 176.870 176.300 -0.267 0.000 1.341 125 R CA -0.347 55.477 56.100 -0.459 0.000 1.353 125 R CB -0.187 29.967 30.300 -0.244 0.000 1.191 125 R HN 0.270 nan 8.270 nan 0.000 0.590 126 W N 1.002 122.302 121.300 -0.000 0.000 2.335 126 W HA -0.178 4.482 4.660 -0.001 0.000 0.311 126 W C 1.131 177.662 176.519 0.020 0.000 1.213 126 W CA 0.736 58.090 57.345 0.015 0.000 1.274 126 W CB -0.079 29.402 29.460 0.034 0.000 1.148 126 W HN 0.434 nan 8.180 nan 0.000 0.498 127 D N 0.130 120.661 120.400 0.218 0.000 2.117 127 D HA -0.160 4.478 4.640 -0.003 0.000 0.198 127 D C 1.784 178.132 176.300 0.079 0.000 0.982 127 D CA 1.638 55.718 54.000 0.133 0.000 0.828 127 D CB -0.229 40.627 40.800 0.094 0.000 0.967 127 D HN 0.123 nan 8.370 nan 0.000 0.464 128 E N 0.436 120.659 120.200 0.039 0.000 2.077 128 E HA -0.103 4.245 4.350 -0.003 0.000 0.193 128 E C 1.993 178.605 176.600 0.020 0.000 0.989 128 E CA 1.174 57.581 56.400 0.011 0.000 0.800 128 E CB -0.221 29.464 29.700 -0.026 0.000 0.746 128 E HN 0.262 nan 8.360 nan 0.000 0.452 129 A N 0.860 123.700 122.820 0.033 0.000 1.969 129 A HA -0.013 4.306 4.320 -0.003 0.000 0.218 129 A C 2.321 179.949 177.584 0.073 0.000 1.169 129 A CA 1.553 53.608 52.037 0.031 0.000 0.635 129 A CB -0.646 18.363 19.000 0.016 0.000 0.810 129 A HN 0.281 nan 8.150 nan 0.000 0.445 130 A N -0.617 122.271 122.820 0.115 0.000 1.930 130 A HA 0.046 4.365 4.320 -0.003 0.000 0.217 130 A C 2.202 179.828 177.584 0.071 0.000 1.175 130 A CA 1.617 53.737 52.037 0.138 0.000 0.627 130 A CB -0.786 18.307 19.000 0.155 0.000 0.815 130 A HN 0.329 nan 8.150 nan 0.000 0.443 131 V N 1.096 121.033 119.914 0.038 0.000 2.343 131 V HA -0.254 3.865 4.120 -0.003 0.000 0.247 131 V C 2.504 178.584 176.094 -0.024 0.000 1.051 131 V CA 2.121 64.414 62.300 -0.010 0.000 1.036 131 V CB -0.854 30.965 31.823 -0.006 0.000 0.654 131 V HN 0.743 nan 8.190 nan 0.000 0.451 132 N N 0.143 118.847 118.700 0.006 0.000 2.166 132 N HA -0.134 4.604 4.740 -0.003 0.000 0.186 132 N C 1.856 177.397 175.510 0.053 0.000 1.019 132 N CA 1.370 54.425 53.050 0.008 0.000 0.856 132 N CB -0.062 38.430 38.487 0.008 0.000 0.993 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.686 121.992 121.223 0.139 0.000 2.201 133 L HA -0.070 4.268 4.340 -0.003 0.000 0.212 133 L C 2.447 179.489 176.870 0.285 0.000 1.105 133 L CA 0.938 55.983 54.840 0.342 0.000 0.775 133 L CB -0.293 42.043 42.059 0.461 0.000 0.913 133 L HN 0.159 nan 8.230 nan 0.000 0.440 134 A N -0.986 121.816 122.820 -0.029 0.000 2.119 134 A HA -0.087 4.231 4.320 -0.003 0.000 0.217 134 A C 1.346 178.714 177.584 -0.359 0.000 1.153 134 A CA 0.778 52.501 52.037 -0.524 0.000 0.692 134 A CB -0.146 18.334 19.000 -0.867 0.000 0.799 134 A HN 0.048 nan 8.150 nan 0.000 0.458 135 K N 1.677 122.006 120.400 -0.118 0.000 2.751 135 K HA 0.231 4.550 4.320 -0.003 0.000 0.252 135 K C -0.418 176.183 176.600 0.002 0.000 1.277 135 K CA 0.272 56.523 56.287 -0.059 0.000 1.226 135 K CB -0.331 32.135 32.500 -0.056 0.000 1.658 135 K HN 0.511 nan 8.250 nan 0.000 0.303 136 S N -2.154 113.607 115.700 0.101 0.000 2.607 136 S HA 0.408 4.876 4.470 -0.003 0.000 0.273 136 S C 0.758 175.494 174.600 0.227 0.000 1.148 136 S CA -1.126 57.164 58.200 0.151 0.000 0.833 136 S CB 1.895 65.301 63.200 0.342 0.000 1.130 136 S HN 0.313 nan 8.310 nan 0.000 0.470 137 R N -0.247 120.374 120.500 0.203 0.000 2.091 137 R HA -0.143 4.195 4.340 -0.003 0.000 0.238 137 R C 1.932 178.406 176.300 0.290 0.000 1.136 137 R CA 2.160 58.384 56.100 0.206 0.000 0.959 137 R CB -0.530 29.875 30.300 0.175 0.000 0.856 137 R HN 0.810 nan 8.270 nan 0.000 0.437 138 W N 0.594 122.026 121.300 0.220 0.000 2.302 138 W HA -0.330 4.329 4.660 -0.001 0.000 0.320 138 W C 1.903 178.564 176.519 0.237 0.000 1.241 138 W CA 2.098 59.592 57.345 0.248 0.000 1.264 138 W CB -0.971 28.709 29.460 0.365 0.000 1.154 138 W HN 0.225 nan 8.180 nan 0.000 0.483 139 Y N 1.435 121.703 120.300 -0.052 0.000 2.200 139 Y HA -0.173 4.375 4.550 -0.002 0.000 0.290 139 Y C 2.185 177.987 175.900 -0.164 0.000 1.137 139 Y CA 2.636 60.544 58.100 -0.320 0.000 1.163 139 Y CB -0.911 37.468 38.460 -0.135 0.000 0.988 139 Y HN 0.024 nan 8.280 nan 0.000 0.518 140 N N -0.580 118.200 118.700 0.135 0.000 2.244 140 N HA -0.176 4.562 4.740 -0.003 0.000 0.183 140 N C 1.619 177.100 175.510 -0.050 0.000 1.016 140 N CA 1.238 54.312 53.050 0.039 0.000 0.866 140 N CB -0.075 38.478 38.487 0.111 0.000 0.980 140 N HN 0.288 nan 8.380 nan 0.000 0.430 141 Q N -0.501 119.286 119.800 -0.022 0.000 2.163 141 Q HA 0.079 4.417 4.340 -0.003 0.000 0.198 141 Q C 0.482 176.435 176.000 -0.079 0.000 0.954 141 Q CA 1.058 56.848 55.803 -0.021 0.000 0.851 141 Q CB 0.020 28.788 28.738 0.050 0.000 0.928 141 Q HN 0.435 nan 8.270 nan 0.000 0.459 142 T N -2.280 112.180 114.554 -0.157 0.000 3.504 142 T HA 0.304 4.652 4.350 -0.003 0.000 0.286 142 T C -2.285 172.192 174.700 -0.372 0.000 1.530 142 T CA -1.572 60.413 62.100 -0.192 0.000 1.652 142 T CB 1.163 69.978 68.868 -0.087 0.000 0.895 142 T HN -0.078 nan 8.240 nan 0.000 0.674 143 P HA -0.159 nan 4.420 nan 0.000 0.215 143 P C 1.189 178.198 177.300 -0.485 0.000 1.157 143 P CA 1.342 64.025 63.100 -0.696 0.000 0.874 143 P CB 0.060 31.385 31.700 -0.625 0.000 0.790 144 N N -0.794 117.732 118.700 -0.289 0.000 2.142 144 N HA -0.135 4.604 4.740 -0.003 0.000 0.186 144 N C 2.122 177.532 175.510 -0.167 0.000 1.023 144 N CA 0.573 53.504 53.050 -0.197 0.000 0.852 144 N CB -0.301 38.103 38.487 -0.138 0.000 0.998 144 N HN 0.089 nan 8.380 nan 0.000 0.424 145 R N 1.250 121.664 120.500 -0.144 0.000 2.062 145 R HA -0.058 4.281 4.340 -0.003 0.000 0.231 145 R C 2.228 178.482 176.300 -0.077 0.000 1.136 145 R CA 1.439 57.505 56.100 -0.057 0.000 0.948 145 R CB -0.312 30.008 30.300 0.034 0.000 0.845 145 R HN 0.146 nan 8.270 nan 0.000 0.430 146 A N 2.402 125.013 122.820 -0.348 0.000 1.917 146 A HA -0.253 4.065 4.320 -0.003 0.000 0.219 146 A C 2.086 179.556 177.584 -0.191 0.000 1.182 146 A CA 2.054 53.675 52.037 -0.693 0.000 0.633 146 A CB -0.695 17.456 19.000 -1.416 0.000 0.819 146 A HN 0.592 nan 8.150 nan 0.000 0.448 147 K N -0.525 119.786 120.400 -0.149 0.000 2.217 147 K HA -0.092 4.227 4.320 -0.003 0.000 0.202 147 K C 1.946 178.559 176.600 0.021 0.000 1.051 147 K CA 1.176 57.471 56.287 0.014 0.000 0.952 147 K CB -0.264 32.269 32.500 0.055 0.000 0.736 147 K HN 0.451 nan 8.250 nan 0.000 0.453 148 R N 0.770 121.250 120.500 -0.034 0.000 2.075 148 R HA -0.031 4.307 4.340 -0.003 0.000 0.232 148 R C 2.392 178.763 176.300 0.117 0.000 1.126 148 R CA 1.275 57.327 56.100 -0.080 0.000 0.963 148 R CB -0.312 29.768 30.300 -0.366 0.000 0.858 148 R HN 0.024 nan 8.270 nan 0.000 0.435 149 V N 1.376 121.421 119.914 0.218 0.000 2.358 149 V HA -0.224 3.894 4.120 -0.003 0.000 0.246 149 V C 2.256 178.490 176.094 0.234 0.000 1.047 149 V CA 1.630 64.084 62.300 0.257 0.000 1.035 149 V CB -0.357 31.741 31.823 0.458 0.000 0.658 149 V HN 0.262 nan 8.190 nan 0.000 0.452 150 I N 0.013 120.799 120.570 0.360 0.000 2.163 150 I HA -0.265 3.903 4.170 -0.003 0.000 0.243 150 I C 2.550 178.817 176.117 0.250 0.000 1.085 150 I CA 1.968 63.507 61.300 0.399 0.000 1.347 150 I CB -0.623 37.587 38.000 0.350 0.000 1.044 150 I HN 0.296 nan 8.210 nan 0.000 0.408 151 T N -0.014 114.626 114.554 0.142 0.000 2.833 151 T HA -0.149 4.199 4.350 -0.003 0.000 0.269 151 T C 1.854 176.569 174.700 0.024 0.000 1.054 151 T CA 1.868 64.014 62.100 0.078 0.000 1.135 151 T CB -0.273 68.621 68.868 0.043 0.000 0.869 151 T HN 0.404 nan 8.240 nan 0.000 0.466 152 T N 1.365 115.918 114.554 -0.002 0.000 2.708 152 T HA -0.017 4.331 4.350 -0.003 0.000 0.266 152 T C 1.582 176.142 174.700 -0.233 0.000 1.037 152 T CA 1.098 63.096 62.100 -0.169 0.000 1.146 152 T CB -0.520 68.210 68.868 -0.229 0.000 0.865 152 T HN 0.403 nan 8.240 nan 0.000 0.435 153 F N 0.850 120.752 119.950 -0.080 0.000 2.206 153 F HA 0.037 4.563 4.527 -0.002 0.000 0.298 153 F C 2.857 178.548 175.800 -0.181 0.000 1.090 153 F CA 0.602 58.531 58.000 -0.119 0.000 1.323 153 F CB -0.061 38.977 39.000 0.063 0.000 1.028 153 F HN -0.061 nan 8.300 nan 0.000 0.492 154 R N 0.154 120.748 120.500 0.157 0.000 2.073 154 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 154 R C 2.236 178.484 176.300 -0.088 0.000 1.134 154 R CA 2.131 58.288 56.100 0.097 0.000 0.952 154 R CB -0.543 29.832 30.300 0.125 0.000 0.850 154 R HN 0.356 nan 8.270 nan 0.000 0.433 155 T N -4.497 109.974 114.554 -0.137 0.000 3.040 155 T HA 0.154 4.503 4.350 -0.003 0.000 0.252 155 T C 1.310 175.833 174.700 -0.296 0.000 1.064 155 T CA 0.715 62.709 62.100 -0.177 0.000 1.110 155 T CB 0.579 69.387 68.868 -0.099 0.000 0.921 155 T HN 0.402 nan 8.240 nan 0.000 0.480 156 G N 1.730 110.300 108.800 -0.383 0.000 2.153 156 G HA2 -0.221 3.737 3.960 -0.003 0.000 0.252 156 G HA3 -0.221 3.737 3.960 -0.003 0.000 0.252 156 G C 0.260 174.932 174.900 -0.379 0.000 0.994 156 G CA 0.874 45.713 45.100 -0.436 0.000 0.698 156 G HN 1.257 nan 8.290 nan 0.000 0.521 157 T N -4.724 109.633 114.554 -0.327 0.000 2.888 157 T HA 0.585 4.933 4.350 -0.003 0.000 0.288 157 T C 0.392 174.916 174.700 -0.294 0.000 1.063 157 T CA -0.445 61.493 62.100 -0.270 0.000 1.010 157 T CB 1.312 70.129 68.868 -0.085 0.000 1.214 157 T HN 0.279 nan 8.240 nan 0.000 0.533 158 W N 0.304 121.609 121.300 0.007 0.000 3.388 158 W HA 0.246 4.905 4.660 -0.002 0.000 0.324 158 W C 0.896 177.478 176.519 0.105 0.000 1.250 158 W CA -0.524 56.859 57.345 0.064 0.000 1.809 158 W CB -0.004 29.477 29.460 0.034 0.000 1.083 158 W HN 0.723 nan 8.180 nan 0.000 0.685 159 D N 0.844 121.376 120.400 0.221 0.000 2.158 159 D HA -0.234 4.405 4.640 -0.003 0.000 0.197 159 D C 2.222 178.593 176.300 0.119 0.000 0.995 159 D CA 1.780 55.868 54.000 0.147 0.000 0.846 159 D CB -0.626 40.216 40.800 0.071 0.000 0.941 159 D HN 0.198 nan 8.370 nan 0.000 0.456 160 A N -0.464 122.420 122.820 0.106 0.000 2.070 160 A HA -0.163 4.156 4.320 -0.003 0.000 0.220 160 A C 1.404 178.850 177.584 -0.229 0.000 1.159 160 A CA 0.934 52.928 52.037 -0.072 0.000 0.656 160 A CB -0.615 18.299 19.000 -0.143 0.000 0.800 160 A HN 0.307 nan 8.150 nan 0.000 0.453 161 Y N -1.877 118.497 120.300 0.124 0.000 2.458 161 Y HA 0.207 4.755 4.550 -0.003 0.000 0.256 161 Y C 1.974 177.908 175.900 0.055 0.000 1.159 161 Y CA 0.389 58.549 58.100 0.100 0.000 1.261 161 Y CB 0.464 39.013 38.460 0.147 0.000 1.119 161 Y HN 0.083 nan 8.280 nan 0.000 0.524 162 K N 0.536 121.025 120.400 0.149 0.000 2.228 162 K HA -0.024 4.295 4.320 -0.003 0.000 0.202 162 K C 1.477 178.103 176.600 0.044 0.000 1.051 162 K CA 0.731 57.074 56.287 0.092 0.000 0.960 162 K CB -0.084 32.467 32.500 0.084 0.000 0.743 162 K HN 0.212 nan 8.250 nan 0.000 0.458 163 N N 0.326 119.040 118.700 0.023 0.000 2.022 163 N HA -0.123 4.615 4.740 -0.003 0.000 0.194 163 N C 0.514 176.023 175.510 -0.000 0.000 1.057 163 N CA 0.721 53.770 53.050 -0.001 0.000 0.849 163 N CB -0.477 37.995 38.487 -0.026 0.000 1.044 163 N HN -0.010 nan 8.380 nan 0.000 0.424 164 L N 0.000 121.217 121.223 -0.010 0.000 2.949 164 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 164 L CA 0.000 54.841 54.840 0.001 0.000 0.813 164 L CB 0.000 42.048 42.059 -0.018 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502