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 3con_1_A DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD EYDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG XXXXXXXXXX XMRTGEGFLC VFAINNSKSF ADINLYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKCDL PTRTVDTKQA HELAKSYGIP FIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQYR 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.019 0.000 1.302 2 T N -1.136 113.371 114.554 -0.078 0.000 2.919 2 T HA 0.678 5.027 4.350 -0.002 0.000 0.302 2 T C -0.154 174.396 174.700 -0.250 0.000 1.031 2 T CA 0.449 62.436 62.100 -0.189 0.000 1.127 2 T CB 1.011 69.761 68.868 -0.196 0.000 0.952 2 T HN 1.002 nan 8.240 nan 0.000 0.540 3 E N 1.459 121.423 120.200 -0.392 0.000 2.238 3 E HA 0.604 4.953 4.350 -0.002 0.000 0.267 3 E C -1.700 174.604 176.600 -0.492 0.000 0.887 3 E CA -1.089 55.138 56.400 -0.288 0.000 0.769 3 E CB 1.399 31.012 29.700 -0.145 0.000 1.187 3 E HN 0.810 nan 8.360 nan 0.000 0.416 4 Y N 0.552 120.846 120.300 -0.010 0.000 2.386 4 Y HA 0.426 4.977 4.550 0.003 0.000 0.334 4 Y C 0.145 176.035 175.900 -0.017 0.000 1.002 4 Y CA -1.061 57.035 58.100 -0.008 0.000 1.068 4 Y CB 2.650 41.109 38.460 -0.003 0.000 1.203 4 Y HN 0.414 nan 8.280 nan 0.000 0.443 5 K N 5.155 125.615 120.400 0.099 0.000 2.292 5 K HA 0.538 4.857 4.320 -0.002 0.000 0.270 5 K C -1.124 175.450 176.600 -0.043 0.000 1.062 5 K CA -0.297 56.001 56.287 0.018 0.000 0.916 5 K CB 0.920 33.411 32.500 -0.015 0.000 1.166 5 K HN 0.577 nan 8.250 nan 0.000 0.458 6 L N 2.531 123.735 121.223 -0.032 0.000 2.334 6 L HA 0.627 4.966 4.340 -0.002 0.000 0.272 6 L C -0.302 176.479 176.870 -0.148 0.000 1.020 6 L CA -1.352 53.437 54.840 -0.086 0.000 0.812 6 L CB 1.711 43.821 42.059 0.086 0.000 1.264 6 L HN 0.170 nan 8.230 nan 0.000 0.439 7 V N 2.128 121.861 119.914 -0.302 0.000 2.709 7 V HA 0.421 4.540 4.120 -0.002 0.000 0.308 7 V C -0.350 175.723 176.094 -0.035 0.000 1.062 7 V CA -0.669 61.512 62.300 -0.199 0.000 0.901 7 V CB 2.471 34.067 31.823 -0.377 0.000 1.003 7 V HN 0.430 nan 8.190 nan 0.000 0.425 8 V N 5.304 125.247 119.914 0.048 0.000 2.370 8 V HA 0.690 4.809 4.120 -0.002 0.000 0.283 8 V C -0.080 176.029 176.094 0.024 0.000 1.023 8 V CA -0.467 61.852 62.300 0.033 0.000 0.857 8 V CB 1.521 33.373 31.823 0.048 0.000 0.985 8 V HN 0.776 nan 8.190 nan 0.000 0.443 9 V N 1.878 121.782 119.914 -0.017 0.000 3.074 9 V HA 1.166 5.285 4.120 -0.002 0.000 0.314 9 V C 0.050 175.920 176.094 -0.372 0.000 1.117 9 V CA -0.083 62.134 62.300 -0.139 0.000 1.014 9 V CB 1.637 33.446 31.823 -0.024 0.000 1.057 9 V HN 1.495 nan 8.190 nan 0.000 0.438 10 G N 0.042 108.322 108.800 -0.867 0.000 2.359 10 G HA2 0.608 4.567 3.960 -0.002 0.000 0.314 10 G HA3 0.608 4.567 3.960 -0.002 0.000 0.314 10 G C -0.384 174.157 174.900 -0.598 0.000 1.364 10 G CA -0.077 44.486 45.100 -0.896 0.000 0.978 10 G HN 2.031 nan 8.290 nan 0.000 0.615 11 A N -0.540 122.185 122.820 -0.158 0.000 2.448 11 A HA 0.660 4.979 4.320 -0.002 0.000 0.239 11 A C 1.393 179.010 177.584 0.054 0.000 1.080 11 A CA 0.983 53.081 52.037 0.101 0.000 0.779 11 A CB -0.057 19.052 19.000 0.181 0.000 1.026 11 A HN 2.400 nan 8.150 nan 0.000 0.499 12 G N -0.934 107.920 108.800 0.090 0.000 2.353 12 G HA2 0.508 4.467 3.960 -0.002 0.000 0.239 12 G HA3 0.508 4.467 3.960 -0.002 0.000 0.239 12 G C 1.193 176.132 174.900 0.065 0.000 1.295 12 G CA 0.486 45.628 45.100 0.071 0.000 0.884 12 G HN 2.343 nan 8.290 nan 0.000 0.537 13 G N 0.002 108.835 108.800 0.054 0.000 2.176 13 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.253 13 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.253 13 G C 1.234 176.164 174.900 0.050 0.000 0.979 13 G CA 0.823 45.955 45.100 0.054 0.000 0.641 13 G HN 1.956 nan 8.290 nan 0.000 0.530 14 V N -2.363 117.574 119.914 0.038 0.000 2.871 14 V HA 0.532 4.651 4.120 -0.002 0.000 0.256 14 V C 1.906 178.001 176.094 0.001 0.000 1.082 14 V CA 1.789 64.107 62.300 0.029 0.000 1.105 14 V CB -0.090 31.751 31.823 0.030 0.000 0.713 14 V HN 2.258 nan 8.190 nan 0.000 0.473 15 G N 0.082 108.882 108.800 0.000 0.000 2.145 15 G HA2 -0.187 3.772 3.960 -0.002 0.000 0.145 15 G HA3 -0.187 3.772 3.960 -0.002 0.000 0.145 15 G C 0.512 175.389 174.900 -0.038 0.000 1.017 15 G CA 0.232 45.329 45.100 -0.005 0.000 0.682 15 G HN 0.460 nan 8.290 nan 0.000 0.504 16 K N 0.526 120.898 120.400 -0.046 0.000 2.044 16 K HA -0.088 4.231 4.320 -0.002 0.000 0.210 16 K C 2.598 179.142 176.600 -0.093 0.000 1.049 16 K CA 1.862 58.117 56.287 -0.054 0.000 0.927 16 K CB -0.244 32.231 32.500 -0.042 0.000 0.713 16 K HN 0.314 nan 8.250 nan 0.000 0.443 17 S N 0.758 116.364 115.700 -0.156 0.000 2.355 17 S HA -0.111 4.358 4.470 -0.002 0.000 0.222 17 S C 2.171 176.529 174.600 -0.403 0.000 1.031 17 S CA 1.142 59.108 58.200 -0.390 0.000 0.993 17 S CB -0.231 62.646 63.200 -0.539 0.000 0.859 17 S HN 0.444 nan 8.310 nan 0.000 0.453 18 A N 1.361 124.050 122.820 -0.219 0.000 1.933 18 A HA -0.004 4.315 4.320 -0.002 0.000 0.218 18 A C 2.117 179.672 177.584 -0.048 0.000 1.175 18 A CA 1.108 53.077 52.037 -0.113 0.000 0.628 18 A CB -0.699 18.342 19.000 0.068 0.000 0.814 18 A HN 0.438 nan 8.150 nan 0.000 0.444 19 L N -0.900 120.311 121.223 -0.020 0.000 2.027 19 L HA -0.159 4.180 4.340 -0.002 0.000 0.206 19 L C 2.853 179.776 176.870 0.088 0.000 1.074 19 L CA 1.810 56.695 54.840 0.076 0.000 0.745 19 L CB -0.880 41.232 42.059 0.088 0.000 0.898 19 L HN 0.347 nan 8.230 nan 0.000 0.433 20 T N 0.152 114.695 114.554 -0.019 0.000 2.652 20 T HA -0.154 4.195 4.350 -0.002 0.000 0.267 20 T C 1.920 176.414 174.700 -0.344 0.000 1.039 20 T CA 1.238 63.213 62.100 -0.207 0.000 1.153 20 T CB -0.090 68.593 68.868 -0.308 0.000 0.863 20 T HN 0.075 nan 8.240 nan 0.000 0.428 21 I N 1.270 121.618 120.570 -0.370 0.000 2.315 21 I HA -0.098 4.071 4.170 -0.002 0.000 0.248 21 I C 2.589 178.623 176.117 -0.138 0.000 1.117 21 I CA 1.213 62.336 61.300 -0.295 0.000 1.404 21 I CB -1.338 36.476 38.000 -0.311 0.000 1.071 21 I HN 0.223 nan 8.210 nan 0.000 0.419 22 Q N 1.138 120.885 119.800 -0.089 0.000 2.061 22 Q HA -0.218 4.121 4.340 -0.002 0.000 0.204 22 Q C 2.196 178.145 176.000 -0.084 0.000 0.984 22 Q CA 1.757 57.539 55.803 -0.035 0.000 0.846 22 Q CB -0.607 28.134 28.738 0.005 0.000 0.902 22 Q HN 0.412 nan 8.270 nan 0.000 0.421 23 L N -0.553 120.570 121.223 -0.167 0.000 1.994 23 L HA -0.150 4.189 4.340 -0.002 0.000 0.208 23 L C 1.951 178.705 176.870 -0.192 0.000 1.071 23 L CA 1.544 56.227 54.840 -0.261 0.000 0.745 23 L CB -0.439 41.232 42.059 -0.647 0.000 0.892 23 L HN 0.302 nan 8.230 nan 0.000 0.431 24 I N -1.036 119.415 120.570 -0.198 0.000 2.277 24 I HA -0.165 4.004 4.170 -0.002 0.000 0.243 24 I C 2.071 178.157 176.117 -0.051 0.000 1.094 24 I CA 1.352 62.582 61.300 -0.117 0.000 1.393 24 I CB -1.070 36.863 38.000 -0.112 0.000 1.078 24 I HN 0.463 nan 8.210 nan 0.000 0.417 25 Q N -0.087 119.688 119.800 -0.042 0.000 2.217 25 Q HA 0.114 4.453 4.340 -0.002 0.000 0.217 25 Q C -0.448 175.573 176.000 0.034 0.000 0.844 25 Q CA -0.092 55.714 55.803 0.005 0.000 0.957 25 Q CB 0.453 29.206 28.738 0.024 0.000 1.127 25 Q HN 0.467 nan 8.270 nan 0.000 0.503 26 N N 0.880 119.594 118.700 0.023 0.000 2.735 26 N HA -0.213 4.527 4.740 -0.002 0.000 0.248 26 N C -0.886 174.702 175.510 0.129 0.000 1.083 26 N CA 0.819 53.896 53.050 0.046 0.000 0.703 26 N CB -1.242 37.264 38.487 0.031 0.000 1.005 26 N HN 0.380 nan 8.380 nan 0.000 0.550 27 H N -0.896 118.182 119.070 0.013 0.000 2.996 27 H HA 0.547 5.102 4.556 -0.002 0.000 0.368 27 H C -1.556 173.829 175.328 0.096 0.000 1.185 27 H CA -1.055 55.022 56.048 0.048 0.000 1.160 27 H CB 0.768 30.545 29.762 0.025 0.000 1.820 27 H HN 0.042 nan 8.280 nan 0.000 0.547 28 F N 5.763 125.400 119.950 -0.522 0.000 2.411 28 F HA 0.404 4.930 4.527 -0.002 0.000 0.350 28 F C -0.692 174.909 175.800 -0.332 0.000 1.114 28 F CA -0.860 56.932 58.000 -0.346 0.000 1.135 28 F CB 0.523 39.357 39.000 -0.277 0.000 1.120 28 F HN 0.363 nan 8.300 nan 0.000 0.495 29 V N 4.023 123.509 119.914 -0.713 0.000 2.406 29 V HA 0.282 4.401 4.120 -0.002 0.000 0.272 29 V C 0.516 175.978 176.094 -1.053 0.000 1.043 29 V CA -0.464 61.486 62.300 -0.583 0.000 0.915 29 V CB 0.945 32.683 31.823 -0.142 0.000 0.988 29 V HN 0.787 nan 8.190 nan 0.000 0.466 30 D N 2.357 122.323 120.400 -0.723 0.000 2.317 30 D HA 0.028 4.667 4.640 -0.002 0.000 0.211 30 D C 0.453 176.622 176.300 -0.217 0.000 0.966 30 D CA 0.802 54.502 54.000 -0.500 0.000 0.876 30 D CB 0.472 41.151 40.800 -0.201 0.000 0.927 30 D HN 0.844 nan 8.370 nan 0.000 0.519 31 E N -1.832 118.278 120.200 -0.150 0.000 2.390 31 E HA 0.427 4.776 4.350 -0.002 0.000 0.280 31 E C -2.093 174.540 176.600 0.055 0.000 0.992 31 E CA -0.886 55.493 56.400 -0.035 0.000 0.790 31 E CB 1.652 31.337 29.700 -0.025 0.000 1.248 31 E HN 0.001 nan 8.360 nan 0.000 0.447 32 Y N 2.330 122.589 120.300 -0.068 0.000 2.348 32 Y HA 0.150 4.699 4.550 -0.002 0.000 0.321 32 Y C -1.138 174.754 175.900 -0.013 0.000 1.163 32 Y CA -0.913 57.160 58.100 -0.044 0.000 1.070 32 Y CB 1.294 39.720 38.460 -0.058 0.000 1.250 32 Y HN 0.563 nan 8.280 nan 0.000 0.425 33 D N 8.166 128.477 120.400 -0.150 0.000 2.661 33 D HA -0.046 4.593 4.640 -0.002 0.000 0.244 33 D C -1.539 174.802 176.300 0.069 0.000 1.196 33 D CA -0.417 53.548 54.000 -0.058 0.000 0.881 33 D CB 1.326 42.045 40.800 -0.135 0.000 1.141 33 D HN 0.401 nan 8.370 nan 0.000 0.530 34 P HA -0.096 nan 4.420 nan 0.000 0.234 34 P C 0.965 178.321 177.300 0.094 0.000 1.167 34 P CA 0.805 63.965 63.100 0.100 0.000 0.763 34 P CB 0.014 31.758 31.700 0.072 0.000 0.835 35 T N -3.595 111.003 114.554 0.072 0.000 3.081 35 T HA 0.161 4.510 4.350 -0.002 0.000 0.250 35 T C 0.908 175.656 174.700 0.080 0.000 1.100 35 T CA -0.170 61.969 62.100 0.066 0.000 1.038 35 T CB -0.646 68.246 68.868 0.040 0.000 0.962 35 T HN -0.037 nan 8.240 nan 0.000 0.516 36 I N 2.535 123.168 120.570 0.106 0.000 2.421 36 I HA 0.258 4.427 4.170 -0.002 0.000 0.291 36 I C 0.222 176.455 176.117 0.194 0.000 1.089 36 I CA -0.200 61.182 61.300 0.137 0.000 1.354 36 I CB 0.514 38.606 38.000 0.154 0.000 1.413 36 I HN 0.328 nan 8.210 nan 0.000 0.513 37 E N 6.244 126.527 120.200 0.138 0.000 2.158 37 E HA 0.406 4.755 4.350 -0.002 0.000 0.271 37 E C -1.413 175.244 176.600 0.094 0.000 0.911 37 E CA -0.525 55.958 56.400 0.138 0.000 0.767 37 E CB 1.418 31.177 29.700 0.099 0.000 1.120 37 E HN 0.501 nan 8.360 nan 0.000 0.405 38 D N 1.684 122.147 120.400 0.105 0.000 2.599 38 D HA 0.329 4.968 4.640 -0.002 0.000 0.252 38 D C -1.446 174.769 176.300 -0.141 0.000 1.232 38 D CA -0.462 53.469 54.000 -0.115 0.000 0.819 38 D CB 2.319 42.895 40.800 -0.374 0.000 1.401 38 D HN 0.300 nan 8.370 nan 0.000 0.429 39 S N 0.688 116.243 115.700 -0.242 0.000 2.541 39 S HA 0.585 5.054 4.470 -0.002 0.000 0.283 39 S C -1.046 173.346 174.600 -0.346 0.000 1.196 39 S CA -0.385 57.730 58.200 -0.142 0.000 1.062 39 S CB 0.446 63.610 63.200 -0.059 0.000 1.009 39 S HN 0.249 nan 8.310 nan 0.000 0.502 40 Y N 0.288 120.586 120.300 -0.004 0.000 2.361 40 Y HA 0.586 5.135 4.550 -0.002 0.000 0.337 40 Y C 0.365 176.247 175.900 -0.029 0.000 0.965 40 Y CA -0.859 57.231 58.100 -0.015 0.000 1.091 40 Y CB 1.326 39.768 38.460 -0.030 0.000 1.182 40 Y HN 0.473 nan 8.280 nan 0.000 0.450 41 R N 2.520 123.078 120.500 0.096 0.000 2.732 41 R HA 0.866 5.205 4.340 -0.002 0.000 0.278 41 R C -1.601 174.722 176.300 0.037 0.000 0.976 41 R CA -1.083 55.045 56.100 0.047 0.000 0.963 41 R CB 1.703 32.015 30.300 0.019 0.000 1.150 41 R HN 0.776 nan 8.270 nan 0.000 0.478 42 K N 1.273 121.684 120.400 0.019 0.000 2.575 42 K HA 0.188 4.507 4.320 -0.002 0.000 0.255 42 K C -1.496 175.111 176.600 0.011 0.000 0.953 42 K CA -0.308 55.985 56.287 0.010 0.000 0.840 42 K CB 1.807 34.303 32.500 -0.006 0.000 1.303 42 K HN 0.710 nan 8.250 nan 0.000 0.438 43 Q N 3.701 123.507 119.800 0.010 0.000 2.297 43 Q HA 0.443 4.782 4.340 -0.002 0.000 0.267 43 Q C -0.456 175.549 176.000 0.007 0.000 1.006 43 Q CA -0.332 55.477 55.803 0.009 0.000 0.896 43 Q CB 0.652 29.393 28.738 0.006 0.000 1.186 43 Q HN 0.515 nan 8.270 nan 0.000 0.392 44 V N 0.832 120.746 119.914 0.000 0.000 3.156 44 V HA 0.749 4.868 4.120 -0.002 0.000 0.310 44 V C -0.995 175.075 176.094 -0.040 0.000 1.234 44 V CA -0.953 61.343 62.300 -0.006 0.000 1.065 44 V CB 2.081 33.906 31.823 0.004 0.000 1.088 44 V HN 0.468 nan 8.190 nan 0.000 0.451 45 V N 1.994 121.877 119.914 -0.052 0.000 2.409 45 V HA 0.577 4.696 4.120 -0.002 0.000 0.291 45 V C -0.407 175.571 176.094 -0.193 0.000 1.020 45 V CA -0.220 62.032 62.300 -0.080 0.000 0.848 45 V CB 1.201 33.010 31.823 -0.023 0.000 0.990 45 V HN 0.731 nan 8.190 nan 0.000 0.430 46 I N 3.867 124.271 120.570 -0.277 0.000 2.410 46 I HA 0.443 4.612 4.170 -0.002 0.000 0.286 46 I C -0.242 175.768 176.117 -0.179 0.000 1.009 46 I CA -0.507 60.530 61.300 -0.438 0.000 1.111 46 I CB 1.703 39.299 38.000 -0.673 0.000 1.262 46 I HN 0.610 nan 8.210 nan 0.000 0.443 47 D N 5.184 125.534 120.400 -0.083 0.000 2.751 47 D HA -0.203 4.436 4.640 -0.002 0.000 0.233 47 D C 1.153 177.441 176.300 -0.019 0.000 1.149 47 D CA 1.616 55.602 54.000 -0.024 0.000 0.682 47 D CB -1.071 39.715 40.800 -0.022 0.000 1.068 47 D HN 1.154 nan 8.370 nan 0.000 0.429 48 G N 0.021 108.808 108.800 -0.020 0.000 2.205 48 G HA2 -0.366 3.593 3.960 -0.002 0.000 0.261 48 G HA3 -0.366 3.593 3.960 -0.002 0.000 0.261 48 G C 0.091 174.981 174.900 -0.015 0.000 0.980 48 G CA 0.558 45.652 45.100 -0.011 0.000 0.632 48 G HN 0.649 nan 8.290 nan 0.000 0.533 49 E N 1.384 121.568 120.200 -0.028 0.000 2.167 49 E HA 0.505 4.854 4.350 -0.002 0.000 0.284 49 E C -0.145 176.444 176.600 -0.018 0.000 1.016 49 E CA -0.281 56.112 56.400 -0.012 0.000 0.817 49 E CB 0.481 30.186 29.700 0.008 0.000 1.080 49 E HN 0.101 nan 8.360 nan 0.000 0.397 50 T N 4.424 118.975 114.554 -0.004 0.000 2.814 50 T HA 0.284 4.633 4.350 -0.002 0.000 0.297 50 T C -0.164 174.546 174.700 0.017 0.000 0.956 50 T CA -0.336 61.763 62.100 -0.003 0.000 1.123 50 T CB -0.245 68.623 68.868 -0.001 0.000 0.902 50 T HN 0.637 nan 8.240 nan 0.000 0.528 51 C N 2.894 122.209 119.300 0.025 0.000 3.318 51 C HA 0.836 5.295 4.460 -0.002 0.000 0.322 51 C C -1.198 173.825 174.990 0.055 0.000 1.398 51 C CA -1.396 57.662 59.018 0.066 0.000 1.339 51 C CB 0.427 28.298 27.740 0.218 0.000 1.668 51 C HN 0.749 nan 8.230 nan 0.000 0.462 52 L N 1.533 122.791 121.223 0.059 0.000 2.296 52 L HA 0.754 5.093 4.340 -0.002 0.000 0.286 52 L C -0.694 176.230 176.870 0.089 0.000 1.023 52 L CA -0.657 54.209 54.840 0.044 0.000 0.812 52 L CB 0.947 43.012 42.059 0.009 0.000 1.223 52 L HN 0.773 nan 8.230 nan 0.000 0.421 53 L N 4.251 125.517 121.223 0.072 0.000 2.295 53 L HA 0.475 4.814 4.340 -0.002 0.000 0.285 53 L C -0.719 176.180 176.870 0.048 0.000 1.035 53 L CA -0.570 54.318 54.840 0.079 0.000 0.806 53 L CB 1.524 43.606 42.059 0.039 0.000 1.214 53 L HN 0.556 nan 8.230 nan 0.000 0.426 54 D N 4.144 124.576 120.400 0.054 0.000 2.440 54 D HA 0.458 5.097 4.640 -0.002 0.000 0.239 54 D C -0.801 175.527 176.300 0.047 0.000 1.084 54 D CA -0.236 53.788 54.000 0.039 0.000 0.843 54 D CB 1.276 42.089 40.800 0.022 0.000 1.097 54 D HN 0.265 nan 8.370 nan 0.000 0.531 55 I N 3.895 124.508 120.570 0.071 0.000 2.355 55 I HA 0.217 4.386 4.170 -0.002 0.000 0.288 55 I C -0.366 175.839 176.117 0.146 0.000 0.999 55 I CA -1.128 60.231 61.300 0.098 0.000 1.163 55 I CB 1.876 39.918 38.000 0.069 0.000 1.316 55 I HN 0.192 nan 8.210 nan 0.000 0.454 56 L N 6.706 127.986 121.223 0.096 0.000 2.261 56 L HA 0.333 4.672 4.340 -0.002 0.000 0.289 56 L C -0.268 176.686 176.870 0.141 0.000 1.059 56 L CA 0.113 55.018 54.840 0.109 0.000 0.816 56 L CB 0.591 42.682 42.059 0.055 0.000 1.191 56 L HN 0.439 nan 8.230 nan 0.000 0.431 57 D N 3.391 123.922 120.400 0.218 0.000 2.393 57 D HA 0.204 4.843 4.640 -0.002 0.000 0.232 57 D C -0.052 176.339 176.300 0.152 0.000 1.192 57 D CA -0.112 53.992 54.000 0.173 0.000 0.882 57 D CB 0.659 41.573 40.800 0.190 0.000 1.038 57 D HN 0.670 nan 8.370 nan 0.000 0.499 58 T N 0.734 115.351 114.554 0.105 0.000 2.882 58 T HA 0.711 5.060 4.350 -0.002 0.000 0.287 58 T C 0.044 174.799 174.700 0.092 0.000 1.014 58 T CA -0.855 61.306 62.100 0.101 0.000 1.049 58 T CB 1.627 70.554 68.868 0.099 0.000 1.001 58 T HN 0.374 nan 8.240 nan 0.000 0.525 59 A N 0.848 123.728 122.820 0.099 0.000 2.475 59 A HA 0.868 5.187 4.320 -0.002 0.000 0.301 59 A C 0.232 177.875 177.584 0.097 0.000 1.059 59 A CA -0.588 51.506 52.037 0.096 0.000 0.710 59 A CB 1.533 20.595 19.000 0.103 0.000 1.288 59 A HN 1.280 nan 8.150 nan 0.000 0.408 73 R N 0.393 120.977 120.500 0.139 0.000 2.152 73 R HA 0.016 4.355 4.340 -0.002 0.000 0.232 73 R C 1.639 178.013 176.300 0.122 0.000 1.117 73 R CA 2.460 58.634 56.100 0.123 0.000 0.981 73 R CB -2.422 27.923 30.300 0.075 0.000 0.870 73 R HN 0.792 nan 8.270 nan 0.000 0.451 74 T N -3.348 111.261 114.554 0.092 0.000 3.107 74 T HA 0.264 4.613 4.350 -0.002 0.000 0.249 74 T C 1.236 175.959 174.700 0.038 0.000 1.096 74 T CA 0.274 62.412 62.100 0.063 0.000 1.012 74 T CB -0.068 68.821 68.868 0.036 0.000 0.977 74 T HN 0.566 nan 8.240 nan 0.000 0.527 75 G N 0.909 109.726 108.800 0.027 0.000 2.305 75 G HA2 0.238 4.197 3.960 -0.002 0.000 0.243 75 G HA3 0.238 4.197 3.960 -0.002 0.000 0.243 75 G C 0.318 175.156 174.900 -0.103 0.000 1.288 75 G CA -0.446 44.534 45.100 -0.200 0.000 0.901 75 G HN 0.536 nan 8.290 nan 0.000 0.516 76 E N 1.025 121.144 120.200 -0.136 0.000 2.415 76 E HA 0.223 4.572 4.350 -0.002 0.000 0.197 76 E C 1.180 177.756 176.600 -0.041 0.000 1.007 76 E CA 0.415 56.806 56.400 -0.015 0.000 0.890 76 E CB 0.752 30.483 29.700 0.052 0.000 0.891 76 E HN 0.579 nan 8.360 nan 0.000 0.496 77 G N 0.393 109.078 108.800 -0.191 0.000 2.742 77 G HA2 0.535 4.494 3.960 -0.002 0.000 0.296 77 G HA3 0.535 4.494 3.960 -0.002 0.000 0.296 77 G C -1.631 173.073 174.900 -0.327 0.000 1.436 77 G CA -0.732 44.319 45.100 -0.082 0.000 0.928 77 G HN -0.020 nan 8.290 nan 0.000 0.520 78 F N 0.483 120.413 119.950 -0.033 0.000 2.547 78 F HA 0.507 5.031 4.527 -0.005 0.000 0.316 78 F C 0.206 175.969 175.800 -0.061 0.000 1.121 78 F CA -0.856 57.125 58.000 -0.032 0.000 0.911 78 F CB 2.434 41.415 39.000 -0.033 0.000 1.179 78 F HN 0.097 nan 8.300 nan 0.000 0.443 79 L N 3.374 124.620 121.223 0.037 0.000 2.265 79 L HA 0.363 4.702 4.340 -0.002 0.000 0.288 79 L C -0.805 176.068 176.870 0.005 0.000 1.058 79 L CA -0.484 54.324 54.840 -0.053 0.000 0.809 79 L CB 0.904 42.817 42.059 -0.243 0.000 1.179 79 L HN 0.665 nan 8.230 nan 0.000 0.429 80 C N 4.415 123.735 119.300 0.034 0.000 2.223 80 C HA 0.444 4.903 4.460 -0.002 0.000 0.324 80 C C 0.472 175.506 174.990 0.073 0.000 1.196 80 C CA -0.735 58.315 59.018 0.053 0.000 1.628 80 C CB 0.317 28.119 27.740 0.103 0.000 2.229 80 C HN 0.456 nan 8.230 nan 0.000 0.486 81 V N 5.360 125.276 119.914 0.003 0.000 2.435 81 V HA 0.628 4.747 4.120 -0.002 0.000 0.290 81 V C -0.123 176.039 176.094 0.113 0.000 1.030 81 V CA -0.341 61.952 62.300 -0.011 0.000 0.881 81 V CB 0.920 32.684 31.823 -0.098 0.000 0.983 81 V HN 0.764 nan 8.190 nan 0.000 0.445 82 F N 2.409 122.400 119.950 0.069 0.000 2.631 82 F HA 0.996 5.521 4.527 -0.002 0.000 0.328 82 F C -0.031 175.829 175.800 0.099 0.000 1.067 82 F CA -1.372 56.691 58.000 0.106 0.000 0.969 82 F CB 1.589 40.710 39.000 0.203 0.000 1.332 82 F HN 0.549 nan 8.300 nan 0.000 0.490 83 A N 1.578 124.524 122.820 0.211 0.000 2.317 83 A HA 0.576 4.895 4.320 -0.002 0.000 0.327 83 A C 0.497 178.224 177.584 0.240 0.000 1.178 83 A CA -0.555 51.527 52.037 0.074 0.000 0.817 83 A CB 0.411 19.465 19.000 0.089 0.000 1.189 83 A HN 1.063 nan 8.150 nan 0.000 0.489 84 I N 0.560 121.190 120.570 0.100 0.000 2.916 84 I HA -0.072 4.097 4.170 -0.002 0.000 0.267 84 I C 0.944 177.141 176.117 0.134 0.000 1.263 84 I CA 1.345 62.762 61.300 0.195 0.000 1.471 84 I CB -0.511 37.555 38.000 0.110 0.000 1.089 84 I HN 0.531 nan 8.210 nan 0.000 0.468 85 N N 0.932 119.693 118.700 0.102 0.000 2.321 85 N HA 0.080 4.819 4.740 -0.002 0.000 0.242 85 N C -0.368 175.196 175.510 0.090 0.000 1.141 85 N CA -0.084 53.011 53.050 0.075 0.000 0.864 85 N CB -0.439 38.077 38.487 0.049 0.000 1.100 85 N HN 0.429 nan 8.380 nan 0.000 0.510 86 N N 0.061 118.843 118.700 0.136 0.000 2.653 86 N HA 0.095 4.834 4.740 -0.002 0.000 0.261 86 N C 0.001 175.609 175.510 0.163 0.000 1.216 86 N CA -0.207 52.925 53.050 0.136 0.000 0.784 86 N CB 1.463 40.034 38.487 0.139 0.000 1.327 86 N HN -0.014 nan 8.380 nan 0.000 0.539 87 S N 2.485 118.249 115.700 0.106 0.000 2.365 87 S HA -0.194 4.275 4.470 -0.002 0.000 0.225 87 S C 1.659 176.347 174.600 0.146 0.000 1.039 87 S CA 1.737 59.995 58.200 0.096 0.000 1.033 87 S CB 0.053 63.282 63.200 0.049 0.000 0.887 87 S HN 0.558 nan 8.310 nan 0.000 0.447 88 K N 1.625 122.096 120.400 0.118 0.000 2.103 88 K HA -0.050 4.269 4.320 -0.002 0.000 0.207 88 K C 2.297 178.981 176.600 0.140 0.000 1.048 88 K CA 2.017 58.371 56.287 0.110 0.000 0.930 88 K CB -0.839 31.713 32.500 0.087 0.000 0.716 88 K HN 0.509 nan 8.250 nan 0.000 0.444 89 S N -0.606 115.202 115.700 0.181 0.000 2.382 89 S HA -0.151 4.318 4.470 -0.002 0.000 0.228 89 S C 2.037 176.782 174.600 0.241 0.000 1.027 89 S CA 0.901 59.236 58.200 0.225 0.000 0.991 89 S CB -0.762 62.590 63.200 0.253 0.000 0.823 89 S HN 0.384 nan 8.310 nan 0.000 0.469 90 F N 2.975 122.937 119.950 0.021 0.000 2.113 90 F HA 0.143 4.669 4.527 -0.001 0.000 0.297 90 F C 2.560 178.280 175.800 -0.133 0.000 1.103 90 F CA 0.970 58.817 58.000 -0.255 0.000 1.248 90 F CB -0.969 37.732 39.000 -0.499 0.000 0.999 90 F HN 0.288 nan 8.300 nan 0.000 0.475 91 A N 0.113 122.927 122.820 -0.009 0.000 1.917 91 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 91 A C 1.864 179.392 177.584 -0.093 0.000 1.182 91 A CA 2.205 54.196 52.037 -0.077 0.000 0.633 91 A CB -1.104 17.913 19.000 0.030 0.000 0.819 91 A HN 0.482 nan 8.150 nan 0.000 0.448 92 D N -0.215 120.189 120.400 0.007 0.000 2.312 92 D HA -0.055 4.584 4.640 -0.002 0.000 0.211 92 D C 1.728 178.102 176.300 0.122 0.000 0.964 92 D CA 0.264 54.302 54.000 0.064 0.000 0.877 92 D CB -0.211 40.716 40.800 0.211 0.000 0.924 92 D HN 0.340 nan 8.370 nan 0.000 0.515 93 I N 1.344 121.957 120.570 0.072 0.000 2.185 93 I HA -0.285 3.884 4.170 -0.002 0.000 0.246 93 I C 2.113 178.284 176.117 0.090 0.000 1.088 93 I CA 1.090 62.469 61.300 0.132 0.000 1.347 93 I CB -0.838 37.140 38.000 -0.036 0.000 1.041 93 I HN 0.187 nan 8.210 nan 0.000 0.415 94 N N 1.050 119.751 118.700 0.000 0.000 2.223 94 N HA -0.163 4.576 4.740 -0.002 0.000 0.185 94 N C 2.009 177.468 175.510 -0.086 0.000 1.016 94 N CA 0.962 54.013 53.050 0.002 0.000 0.863 94 N CB 0.140 38.628 38.487 0.001 0.000 0.983 94 N HN 0.336 nan 8.380 nan 0.000 0.429 95 L N -0.208 120.924 121.223 -0.152 0.000 2.046 95 L HA -0.176 4.163 4.340 -0.002 0.000 0.208 95 L C 2.067 178.735 176.870 -0.336 0.000 1.077 95 L CA 1.123 55.793 54.840 -0.283 0.000 0.747 95 L CB -0.712 41.086 42.059 -0.435 0.000 0.896 95 L HN 0.170 nan 8.230 nan 0.000 0.432 96 Y N -0.253 120.005 120.300 -0.069 0.000 2.200 96 Y HA -0.206 4.343 4.550 -0.002 0.000 0.290 96 Y C 2.855 178.660 175.900 -0.159 0.000 1.137 96 Y CA 1.270 59.322 58.100 -0.082 0.000 1.163 96 Y CB -0.512 37.927 38.460 -0.034 0.000 0.988 96 Y HN 0.048 nan 8.280 nan 0.000 0.518 97 R N 0.534 120.993 120.500 -0.068 0.000 2.091 97 R HA -0.174 4.165 4.340 -0.002 0.000 0.238 97 R C 1.996 178.149 176.300 -0.245 0.000 1.136 97 R CA 1.762 57.712 56.100 -0.250 0.000 0.959 97 R CB -0.072 29.931 30.300 -0.495 0.000 0.856 97 R HN 0.202 nan 8.270 nan 0.000 0.437 98 E N 0.611 120.696 120.200 -0.192 0.000 2.072 98 E HA -0.206 4.143 4.350 -0.002 0.000 0.191 98 E C 2.038 178.547 176.600 -0.152 0.000 0.985 98 E CA 1.144 57.449 56.400 -0.159 0.000 0.801 98 E CB -0.172 29.452 29.700 -0.126 0.000 0.750 98 E HN 0.526 nan 8.360 nan 0.000 0.452 99 Q N 0.158 119.868 119.800 -0.150 0.000 2.112 99 Q HA -0.164 4.176 4.340 -0.002 0.000 0.206 99 Q C 2.362 178.259 176.000 -0.171 0.000 0.987 99 Q CA 1.286 57.013 55.803 -0.128 0.000 0.858 99 Q CB -0.189 28.498 28.738 -0.086 0.000 0.905 99 Q HN 0.298 nan 8.270 nan 0.000 0.420 100 I N 0.349 120.759 120.570 -0.267 0.000 2.252 100 I HA -0.273 3.896 4.170 -0.002 0.000 0.245 100 I C 2.170 178.083 176.117 -0.340 0.000 1.102 100 I CA 1.125 62.138 61.300 -0.479 0.000 1.385 100 I CB -0.147 37.389 38.000 -0.774 0.000 1.064 100 I HN 0.093 nan 8.210 nan 0.000 0.414 101 K N 0.502 120.751 120.400 -0.251 0.000 2.063 101 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 101 K C 2.277 178.807 176.600 -0.117 0.000 1.048 101 K CA 1.456 57.642 56.287 -0.168 0.000 0.928 101 K CB -0.139 32.275 32.500 -0.143 0.000 0.713 101 K HN 0.285 nan 8.250 nan 0.000 0.442 102 R N 0.124 120.557 120.500 -0.110 0.000 2.073 102 R HA -0.051 4.288 4.340 -0.002 0.000 0.229 102 R C 2.363 178.629 176.300 -0.057 0.000 1.120 102 R CA 0.918 56.975 56.100 -0.071 0.000 0.967 102 R CB -0.536 29.726 30.300 -0.064 0.000 0.862 102 R HN 0.030 nan 8.270 nan 0.000 0.436 103 V N 1.610 121.481 119.914 -0.072 0.000 2.515 103 V HA -0.169 3.950 4.120 -0.002 0.000 0.250 103 V C 1.472 177.558 176.094 -0.013 0.000 1.058 103 V CA 1.681 63.961 62.300 -0.034 0.000 1.064 103 V CB -0.127 31.683 31.823 -0.021 0.000 0.675 103 V HN 0.190 nan 8.190 nan 0.000 0.461 104 K N -0.395 119.980 120.400 -0.042 0.000 2.404 104 K HA 0.097 4.416 4.320 -0.002 0.000 0.194 104 K C 0.714 177.316 176.600 0.004 0.000 1.023 104 K CA 0.502 56.788 56.287 -0.001 0.000 1.094 104 K CB -0.384 32.105 32.500 -0.019 0.000 0.841 104 K HN 0.539 nan 8.250 nan 0.000 0.523 105 D N 1.368 121.759 120.400 -0.014 0.000 2.704 105 D HA -0.178 4.461 4.640 -0.002 0.000 0.232 105 D C -1.139 175.163 176.300 0.005 0.000 1.183 105 D CA 0.725 54.722 54.000 -0.005 0.000 0.647 105 D CB -0.930 39.875 40.800 0.008 0.000 1.013 105 D HN 0.128 nan 8.370 nan 0.000 0.415 106 S N -0.344 115.349 115.700 -0.011 0.000 2.542 106 S HA 0.371 4.840 4.470 -0.002 0.000 0.276 106 S C -0.046 174.541 174.600 -0.021 0.000 1.148 106 S CA -0.563 57.641 58.200 0.007 0.000 0.886 106 S CB 1.435 64.661 63.200 0.042 0.000 1.109 106 S HN -0.025 nan 8.310 nan 0.000 0.458 107 D N 2.433 122.833 120.400 -0.001 0.000 2.348 107 D HA 0.154 4.793 4.640 -0.002 0.000 0.211 107 D C 1.293 177.594 176.300 0.002 0.000 0.998 107 D CA 1.206 55.198 54.000 -0.013 0.000 0.873 107 D CB 0.077 40.880 40.800 0.005 0.000 0.925 107 D HN 0.804 nan 8.370 nan 0.000 0.524 108 D N 0.188 120.613 120.400 0.042 0.000 2.388 108 D HA 0.201 4.840 4.640 -0.002 0.000 0.221 108 D C 0.743 177.007 176.300 -0.060 0.000 1.133 108 D CA -0.179 53.877 54.000 0.092 0.000 0.831 108 D CB -0.049 40.917 40.800 0.277 0.000 0.962 108 D HN -0.082 nan 8.370 nan 0.000 0.502 109 V N 1.490 121.325 119.914 -0.131 0.000 2.529 109 V HA 0.233 4.352 4.120 -0.002 0.000 0.292 109 V C -2.015 173.978 176.094 -0.169 0.000 1.028 109 V CA -1.367 60.796 62.300 -0.229 0.000 1.074 109 V CB 0.903 32.648 31.823 -0.131 0.000 0.958 109 V HN 0.219 nan 8.190 nan 0.000 0.481 110 P HA 0.163 nan 4.420 nan 0.000 0.261 110 P C -0.304 177.020 177.300 0.040 0.000 1.183 110 P CA 0.498 63.553 63.100 -0.074 0.000 0.761 110 P CB 0.246 31.899 31.700 -0.078 0.000 0.785 111 M N 0.714 120.338 119.600 0.040 0.000 2.644 111 M HA 0.722 5.201 4.480 -0.002 0.000 0.273 111 M C -1.744 174.589 176.300 0.055 0.000 1.253 111 M CA -1.156 54.185 55.300 0.068 0.000 0.852 111 M CB 2.055 34.688 32.600 0.055 0.000 1.708 111 M HN -0.143 nan 8.290 nan 0.000 0.471 112 V N 1.944 121.888 119.914 0.049 0.000 2.760 112 V HA 0.508 4.627 4.120 -0.002 0.000 0.309 112 V C -1.212 174.929 176.094 0.078 0.000 1.077 112 V CA -0.717 61.609 62.300 0.044 0.000 0.910 112 V CB 2.200 34.005 31.823 -0.029 0.000 1.008 112 V HN 0.800 nan 8.190 nan 0.000 0.424 113 L N 5.844 127.168 121.223 0.168 0.000 2.290 113 L HA 0.634 4.973 4.340 -0.002 0.000 0.284 113 L C -0.460 176.549 176.870 0.232 0.000 1.078 113 L CA 0.381 55.394 54.840 0.289 0.000 0.815 113 L CB 1.339 43.668 42.059 0.450 0.000 1.162 113 L HN 0.470 nan 8.230 nan 0.000 0.435 114 V N 4.726 124.710 119.914 0.116 0.000 2.409 114 V HA 0.613 4.732 4.120 -0.002 0.000 0.291 114 V C 0.540 176.429 176.094 -0.342 0.000 1.020 114 V CA -0.467 61.746 62.300 -0.145 0.000 0.848 114 V CB 1.378 33.066 31.823 -0.225 0.000 0.990 114 V HN 0.894 nan 8.190 nan 0.000 0.430 115 G N 3.016 111.542 108.800 -0.456 0.000 2.504 115 G HA2 0.417 4.376 3.960 -0.002 0.000 0.326 115 G HA3 0.417 4.376 3.960 -0.002 0.000 0.326 115 G C -0.423 174.174 174.900 -0.506 0.000 1.073 115 G CA -0.347 44.206 45.100 -0.911 0.000 1.030 115 G HN 0.618 nan 8.290 nan 0.000 0.448 116 N N 1.243 119.668 118.700 -0.457 0.000 2.458 116 N HA 0.333 5.072 4.740 -0.002 0.000 0.271 116 N C 0.662 176.076 175.510 -0.161 0.000 1.210 116 N CA -0.528 52.372 53.050 -0.250 0.000 0.978 116 N CB 0.569 38.942 38.487 -0.189 0.000 1.206 116 N HN 0.491 nan 8.380 nan 0.000 0.536 117 K N -0.431 119.899 120.400 -0.118 0.000 3.251 117 K HA -0.173 4.146 4.320 -0.002 0.000 0.282 117 K C 0.753 177.308 176.600 -0.075 0.000 1.201 117 K CA 0.785 57.023 56.287 -0.081 0.000 0.827 117 K CB -2.668 29.812 32.500 -0.034 0.000 1.286 117 K HN 0.704 nan 8.250 nan 0.000 0.503 118 C N -0.485 118.758 119.300 -0.095 0.000 2.491 118 C HA -0.028 4.431 4.460 -0.002 0.000 0.277 118 C C 2.064 177.014 174.990 -0.066 0.000 1.455 118 C CA 0.607 59.584 59.018 -0.069 0.000 1.758 118 C CB -0.573 27.120 27.740 -0.079 0.000 1.745 118 C HN 0.570 nan 8.230 nan 0.000 0.558 119 D N 1.435 121.782 120.400 -0.088 0.000 2.264 119 D HA -0.070 4.569 4.640 -0.002 0.000 0.208 119 D C 0.743 177.008 176.300 -0.058 0.000 0.966 119 D CA 0.538 54.487 54.000 -0.086 0.000 0.864 119 D CB -0.284 40.440 40.800 -0.127 0.000 0.933 119 D HN 0.551 nan 8.370 nan 0.000 0.499 120 L N 1.736 122.932 121.223 -0.045 0.000 2.349 120 L HA 0.184 4.523 4.340 -0.002 0.000 0.275 120 L C -1.163 175.700 176.870 -0.013 0.000 1.115 120 L CA -1.516 53.310 54.840 -0.024 0.000 0.820 120 L CB 1.146 43.198 42.059 -0.012 0.000 1.135 120 L HN -0.155 nan 8.230 nan 0.000 0.445 121 P HA -0.001 nan 4.420 nan 0.000 0.245 121 P C 0.544 177.845 177.300 0.002 0.000 1.206 121 P CA 0.317 63.415 63.100 -0.004 0.000 0.781 121 P CB 0.076 31.773 31.700 -0.006 0.000 0.994 122 T N -1.596 112.961 114.554 0.006 0.000 3.419 122 T HA 0.224 4.573 4.350 -0.002 0.000 0.228 122 T C 0.489 175.198 174.700 0.015 0.000 0.939 122 T CA -0.585 61.521 62.100 0.010 0.000 0.992 122 T CB -0.361 68.514 68.868 0.013 0.000 1.186 122 T HN 0.028 nan 8.240 nan 0.000 0.612 123 R N 1.760 122.268 120.500 0.013 0.000 2.347 123 R HA 0.238 4.577 4.340 -0.002 0.000 0.304 123 R C 0.862 177.167 176.300 0.008 0.000 1.072 123 R CA 0.284 56.395 56.100 0.019 0.000 0.980 123 R CB 0.359 30.670 30.300 0.019 0.000 0.986 123 R HN 0.485 nan 8.270 nan 0.000 0.448 124 T N -0.324 114.237 114.554 0.011 0.000 3.043 124 T HA 0.185 4.534 4.350 -0.002 0.000 0.272 124 T C -0.062 174.601 174.700 -0.061 0.000 0.990 124 T CA -0.306 61.786 62.100 -0.013 0.000 0.897 124 T CB 0.540 69.412 68.868 0.006 0.000 1.111 124 T HN 0.203 nan 8.240 nan 0.000 0.529 125 V N 3.896 123.771 119.914 -0.065 0.000 2.350 125 V HA 0.493 4.612 4.120 -0.002 0.000 0.285 125 V C -0.540 175.466 176.094 -0.146 0.000 1.014 125 V CA -1.245 60.922 62.300 -0.222 0.000 0.831 125 V CB 1.169 32.831 31.823 -0.268 0.000 1.000 125 V HN 0.558 nan 8.190 nan 0.000 0.433 126 D N 2.371 122.655 120.400 -0.193 0.000 2.387 126 D HA 0.130 4.769 4.640 -0.002 0.000 0.251 126 D C 1.285 177.532 176.300 -0.088 0.000 1.141 126 D CA -0.116 53.826 54.000 -0.096 0.000 0.987 126 D CB 1.104 41.858 40.800 -0.076 0.000 1.116 126 D HN 0.318 nan 8.370 nan 0.000 0.491 127 T N -1.452 113.110 114.554 0.014 0.000 2.867 127 T HA -0.174 4.175 4.350 -0.002 0.000 0.268 127 T C 1.527 176.287 174.700 0.099 0.000 1.057 127 T CA 1.743 63.916 62.100 0.121 0.000 1.136 127 T CB -0.361 68.625 68.868 0.198 0.000 0.874 127 T HN 0.490 nan 8.240 nan 0.000 0.466 128 K N 0.094 120.493 120.400 -0.002 0.000 2.025 128 K HA -0.106 4.213 4.320 -0.002 0.000 0.207 128 K C 2.458 179.008 176.600 -0.083 0.000 1.049 128 K CA 1.409 57.678 56.287 -0.030 0.000 0.933 128 K CB -0.122 32.349 32.500 -0.049 0.000 0.714 128 K HN 0.431 nan 8.250 nan 0.000 0.438 129 Q N -0.173 119.519 119.800 -0.179 0.000 2.061 129 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 129 Q C 2.144 177.998 176.000 -0.243 0.000 0.984 129 Q CA 1.841 57.480 55.803 -0.273 0.000 0.846 129 Q CB -0.196 28.173 28.738 -0.614 0.000 0.902 129 Q HN 0.461 nan 8.270 nan 0.000 0.421 130 A N 0.164 122.757 122.820 -0.379 0.000 1.873 130 A HA -0.198 4.121 4.320 -0.002 0.000 0.215 130 A C 1.583 178.792 177.584 -0.625 0.000 1.186 130 A CA 1.633 53.332 52.037 -0.563 0.000 0.616 130 A CB -0.754 17.617 19.000 -1.049 0.000 0.823 130 A HN 0.374 nan 8.150 nan 0.000 0.442 131 H N -0.300 118.503 119.070 -0.445 0.000 2.353 131 H HA -0.061 4.494 4.556 -0.001 0.000 0.300 131 H C 2.087 177.338 175.328 -0.129 0.000 1.090 131 H CA 1.807 57.729 56.048 -0.210 0.000 1.327 131 H CB -0.000 29.716 29.762 -0.075 0.000 1.383 131 H HN 0.618 nan 8.280 nan 0.000 0.508 132 E N -0.085 120.108 120.200 -0.011 0.000 2.110 132 E HA -0.154 4.195 4.350 -0.002 0.000 0.193 132 E C 1.956 178.487 176.600 -0.115 0.000 0.988 132 E CA 0.757 57.131 56.400 -0.043 0.000 0.804 132 E CB -0.045 29.629 29.700 -0.044 0.000 0.745 132 E HN 0.229 nan 8.360 nan 0.000 0.458 133 L N 1.102 122.235 121.223 -0.150 0.000 2.017 133 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 133 L C 2.249 178.889 176.870 -0.383 0.000 1.073 133 L CA 2.079 56.720 54.840 -0.331 0.000 0.745 133 L CB -0.724 41.167 42.059 -0.279 0.000 0.894 133 L HN 0.034 nan 8.230 nan 0.000 0.432 134 A N -0.677 122.045 122.820 -0.164 0.000 1.908 134 A HA -0.263 4.056 4.320 -0.002 0.000 0.218 134 A C 2.330 179.923 177.584 0.016 0.000 1.181 134 A CA 2.119 54.157 52.037 0.001 0.000 0.627 134 A CB -0.562 18.488 19.000 0.084 0.000 0.818 134 A HN 0.533 nan 8.150 nan 0.000 0.445 135 K N -0.127 120.266 120.400 -0.011 0.000 2.097 135 K HA -0.060 4.259 4.320 -0.002 0.000 0.205 135 K C 2.245 178.834 176.600 -0.017 0.000 1.050 135 K CA 1.355 57.650 56.287 0.013 0.000 0.938 135 K CB -0.178 32.332 32.500 0.018 0.000 0.718 135 K HN 0.426 nan 8.250 nan 0.000 0.442 136 S N 0.309 115.939 115.700 -0.117 0.000 2.419 136 S HA -0.118 4.351 4.470 -0.002 0.000 0.233 136 S C 1.260 175.860 174.600 0.001 0.000 1.016 136 S CA 1.117 59.233 58.200 -0.139 0.000 0.974 136 S CB -0.164 62.845 63.200 -0.318 0.000 0.786 136 S HN 0.282 nan 8.310 nan 0.000 0.492 137 Y N 0.467 120.770 120.300 0.004 0.000 2.462 137 Y HA 0.341 4.890 4.550 -0.000 0.000 0.261 137 Y C 1.810 177.722 175.900 0.021 0.000 1.146 137 Y CA -0.807 57.297 58.100 0.005 0.000 1.283 137 Y CB -0.757 37.705 38.460 0.003 0.000 1.090 137 Y HN 0.264 nan 8.280 nan 0.000 0.526 138 G N 1.886 110.787 108.800 0.168 0.000 2.305 138 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.287 138 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.287 138 G C 0.184 175.160 174.900 0.127 0.000 1.036 138 G CA 0.711 45.883 45.100 0.121 0.000 0.887 138 G HN 0.508 nan 8.290 nan 0.000 0.505 139 I N -3.661 117.002 120.570 0.155 0.000 3.002 139 I HA 0.809 4.978 4.170 -0.002 0.000 0.310 139 I C -2.535 173.669 176.117 0.145 0.000 1.087 139 I CA -3.417 57.968 61.300 0.141 0.000 1.017 139 I CB 1.942 40.034 38.000 0.154 0.000 1.226 139 I HN -0.140 nan 8.210 nan 0.000 0.443 140 P HA 0.175 nan 4.420 nan 0.000 0.271 140 P C -1.243 176.158 177.300 0.167 0.000 1.216 140 P CA 0.201 63.372 63.100 0.119 0.000 0.776 140 P CB 0.249 31.986 31.700 0.063 0.000 0.881 141 F N 4.322 124.265 119.950 -0.011 0.000 2.427 141 F HA 0.587 5.113 4.527 -0.002 0.000 0.346 141 F C -0.880 174.873 175.800 -0.079 0.000 1.120 141 F CA -0.967 56.995 58.000 -0.063 0.000 1.033 141 F CB 0.480 39.358 39.000 -0.202 0.000 1.126 141 F HN 0.128 nan 8.300 nan 0.000 0.462 142 I N 4.779 124.881 120.570 -0.780 0.000 2.499 142 I HA 0.432 4.601 4.170 -0.002 0.000 0.288 142 I C -0.266 175.287 176.117 -0.939 0.000 1.048 142 I CA -0.783 60.075 61.300 -0.737 0.000 1.062 142 I CB 1.774 39.559 38.000 -0.359 0.000 1.238 142 I HN 0.707 nan 8.210 nan 0.000 0.426 143 E N 3.766 123.494 120.200 -0.788 0.000 2.229 143 E HA 0.594 4.943 4.350 -0.002 0.000 0.283 143 E C -0.191 176.215 176.600 -0.323 0.000 1.030 143 E CA -0.594 55.498 56.400 -0.514 0.000 0.836 143 E CB 1.183 30.702 29.700 -0.301 0.000 1.068 143 E HN 0.652 nan 8.360 nan 0.000 0.401 144 T N -1.924 112.463 114.554 -0.279 0.000 2.916 144 T HA 0.711 5.060 4.350 -0.002 0.000 0.292 144 T C -0.243 174.351 174.700 -0.177 0.000 1.055 144 T CA -0.419 61.553 62.100 -0.213 0.000 1.009 144 T CB 1.905 70.645 68.868 -0.213 0.000 1.118 144 T HN 0.637 nan 8.240 nan 0.000 0.497 145 S N -0.014 115.589 115.700 -0.162 0.000 2.774 145 S HA 0.583 5.052 4.470 -0.002 0.000 0.297 145 S C 1.190 175.681 174.600 -0.181 0.000 1.143 145 S CA -0.204 57.892 58.200 -0.174 0.000 1.090 145 S CB 0.491 63.580 63.200 -0.186 0.000 1.019 145 S HN 1.113 nan 8.310 nan 0.000 0.482 146 A N 4.944 127.675 122.820 -0.147 0.000 2.019 146 A HA -0.056 4.263 4.320 -0.002 0.000 0.219 146 A C 1.996 179.402 177.584 -0.298 0.000 1.164 146 A CA 1.706 53.697 52.037 -0.077 0.000 0.644 146 A CB -0.416 18.646 19.000 0.102 0.000 0.805 146 A HN 0.826 nan 8.150 nan 0.000 0.449 147 K N -0.384 119.579 120.400 -0.728 0.000 2.025 147 K HA -0.140 4.179 4.320 -0.002 0.000 0.207 147 K C 1.989 178.205 176.600 -0.640 0.000 1.049 147 K CA 1.968 57.419 56.287 -1.393 0.000 0.933 147 K CB -0.219 31.573 32.500 -1.181 0.000 0.714 147 K HN 0.583 nan 8.250 nan 0.000 0.438 148 T N -3.049 111.278 114.554 -0.377 0.000 3.037 148 T HA 0.174 4.523 4.350 -0.002 0.000 0.251 148 T C 1.006 175.611 174.700 -0.158 0.000 1.079 148 T CA 0.342 62.307 62.100 -0.224 0.000 1.067 148 T CB 0.163 68.926 68.868 -0.176 0.000 0.948 148 T HN 0.444 nan 8.240 nan 0.000 0.496 149 R N 0.552 120.958 120.500 -0.157 0.000 3.584 149 R HA -0.155 4.184 4.340 -0.002 0.000 0.488 149 R C 0.062 176.295 176.300 -0.111 0.000 0.869 149 R CA 0.920 56.954 56.100 -0.111 0.000 1.325 149 R CB -1.914 28.336 30.300 -0.083 0.000 2.015 149 R HN 0.854 nan 8.270 nan 0.000 0.489 150 Q N 0.108 119.836 119.800 -0.120 0.000 2.283 150 Q HA 0.215 4.555 4.340 -0.002 0.000 0.301 150 Q C 1.061 176.982 176.000 -0.130 0.000 1.063 150 Q CA 1.032 56.766 55.803 -0.116 0.000 0.952 150 Q CB 0.802 29.474 28.738 -0.111 0.000 1.166 150 Q HN 0.394 nan 8.270 nan 0.000 0.381 151 G N 1.817 110.538 108.800 -0.132 0.000 2.220 151 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.269 151 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.269 151 G C 0.623 175.433 174.900 -0.151 0.000 0.977 151 G CA 0.333 45.340 45.100 -0.154 0.000 0.634 151 G HN 0.552 nan 8.290 nan 0.000 0.539 152 V N 0.472 120.315 119.914 -0.119 0.000 2.270 152 V HA -0.138 3.981 4.120 -0.002 0.000 0.245 152 V C 2.572 178.650 176.094 -0.026 0.000 1.043 152 V CA 2.799 65.071 62.300 -0.047 0.000 1.014 152 V CB -0.577 31.239 31.823 -0.012 0.000 0.645 152 V HN 0.590 nan 8.190 nan 0.000 0.447 153 E N -0.122 119.962 120.200 -0.193 0.000 2.058 153 E HA -0.301 4.048 4.350 -0.002 0.000 0.194 153 E C 2.039 178.358 176.600 -0.468 0.000 0.997 153 E CA 1.624 57.707 56.400 -0.529 0.000 0.801 153 E CB -0.264 29.018 29.700 -0.696 0.000 0.746 153 E HN 0.579 nan 8.360 nan 0.000 0.450 154 D N 0.242 120.488 120.400 -0.257 0.000 2.123 154 D HA -0.159 4.480 4.640 -0.002 0.000 0.196 154 D C 1.833 178.069 176.300 -0.107 0.000 0.992 154 D CA 1.512 55.427 54.000 -0.142 0.000 0.833 154 D CB -0.091 40.635 40.800 -0.124 0.000 0.954 154 D HN 0.166 nan 8.370 nan 0.000 0.455 155 A N -0.628 122.098 122.820 -0.156 0.000 1.858 155 A HA -0.110 4.209 4.320 -0.002 0.000 0.216 155 A C 2.222 179.682 177.584 -0.207 0.000 1.190 155 A CA 1.226 53.125 52.037 -0.230 0.000 0.617 155 A CB -1.149 17.634 19.000 -0.362 0.000 0.827 155 A HN 0.290 nan 8.150 nan 0.000 0.443 156 F N -1.592 118.314 119.950 -0.072 0.000 2.146 156 F HA -0.129 4.396 4.527 -0.003 0.000 0.298 156 F C 2.305 178.183 175.800 0.131 0.000 1.096 156 F CA 1.334 59.343 58.000 0.015 0.000 1.275 156 F CB -0.593 38.427 39.000 0.033 0.000 1.008 156 F HN 0.248 nan 8.300 nan 0.000 0.480 157 Y N -0.007 120.341 120.300 0.081 0.000 2.263 157 Y HA -0.121 4.429 4.550 -0.000 0.000 0.292 157 Y C 2.661 178.530 175.900 -0.052 0.000 1.130 157 Y CA 0.936 59.028 58.100 -0.013 0.000 1.179 157 Y CB -1.786 36.666 38.460 -0.014 0.000 0.998 157 Y HN 0.002 nan 8.280 nan 0.000 0.532 158 T N 0.898 115.521 114.554 0.114 0.000 2.720 158 T HA -0.185 4.164 4.350 -0.002 0.000 0.268 158 T C 2.092 176.800 174.700 0.013 0.000 1.037 158 T CA 1.330 63.453 62.100 0.038 0.000 1.144 158 T CB -0.664 68.206 68.868 0.002 0.000 0.864 158 T HN 0.148 nan 8.240 nan 0.000 0.444 159 L N 1.346 122.571 121.223 0.003 0.000 2.012 159 L HA -0.073 4.266 4.340 -0.002 0.000 0.210 159 L C 2.487 179.331 176.870 -0.043 0.000 1.073 159 L CA 1.538 56.371 54.840 -0.012 0.000 0.748 159 L CB -0.881 41.166 42.059 -0.020 0.000 0.891 159 L HN 0.083 nan 8.230 nan 0.000 0.431 160 V N -0.027 119.825 119.914 -0.103 0.000 2.324 160 V HA -0.355 3.764 4.120 -0.002 0.000 0.250 160 V C 2.720 178.670 176.094 -0.240 0.000 1.060 160 V CA 2.302 64.394 62.300 -0.347 0.000 1.042 160 V CB -0.716 30.761 31.823 -0.576 0.000 0.650 160 V HN 0.481 nan 8.190 nan 0.000 0.450 161 R N -0.457 119.975 120.500 -0.112 0.000 2.115 161 R HA -0.118 4.221 4.340 -0.002 0.000 0.230 161 R C 2.306 178.617 176.300 0.018 0.000 1.111 161 R CA 1.132 57.209 56.100 -0.037 0.000 0.976 161 R CB -0.285 30.012 30.300 -0.005 0.000 0.870 161 R HN 0.527 nan 8.270 nan 0.000 0.445 162 E N 0.841 121.056 120.200 0.023 0.000 2.110 162 E HA -0.166 4.183 4.350 -0.002 0.000 0.193 162 E C 2.047 178.711 176.600 0.108 0.000 0.988 162 E CA 1.080 57.517 56.400 0.062 0.000 0.804 162 E CB -0.098 29.628 29.700 0.044 0.000 0.745 162 E HN 0.402 nan 8.360 nan 0.000 0.458 163 I N 0.613 121.240 120.570 0.094 0.000 2.252 163 I HA -0.240 3.929 4.170 -0.002 0.000 0.245 163 I C 2.610 178.881 176.117 0.258 0.000 1.102 163 I CA 0.865 62.280 61.300 0.191 0.000 1.385 163 I CB -0.208 37.926 38.000 0.224 0.000 1.064 163 I HN -0.004 nan 8.210 nan 0.000 0.414 164 R N 0.538 121.159 120.500 0.202 0.000 2.096 164 R HA -0.280 4.059 4.340 -0.002 0.000 0.240 164 R C 2.681 179.069 176.300 0.147 0.000 1.139 164 R CA 2.358 58.571 56.100 0.188 0.000 0.952 164 R CB -0.900 29.473 30.300 0.121 0.000 0.854 164 R HN 0.507 nan 8.270 nan 0.000 0.436 165 Q N 0.425 120.305 119.800 0.133 0.000 2.050 165 Q HA -0.233 4.106 4.340 -0.002 0.000 0.202 165 Q C 1.825 177.910 176.000 0.141 0.000 0.980 165 Q CA 1.954 57.827 55.803 0.117 0.000 0.840 165 Q CB -1.259 27.544 28.738 0.109 0.000 0.898 165 Q HN 0.596 nan 8.270 nan 0.000 0.424 166 Y N 0.933 121.269 120.300 0.059 0.000 2.181 166 Y HA -0.053 4.498 4.550 0.001 0.000 0.288 166 Y C 1.542 177.475 175.900 0.055 0.000 1.146 166 Y CA 1.236 59.371 58.100 0.058 0.000 1.164 166 Y CB 0.051 38.553 38.460 0.070 0.000 0.982 166 Y HN 0.336 nan 8.280 nan 0.000 0.515 167 R N 0.000 120.574 120.500 0.123 0.000 2.786 167 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 167 R CA 0.000 56.118 56.100 0.029 0.000 0.921 167 R CB 0.000 30.362 30.300 0.103 0.000 0.687 167 R HN 0.000 nan 8.270 nan 0.000 0.535