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 2wcw_1_A DATA FIRST_RESID 4 DATA SEQUENCE KGTRFERDLL VELWKAGFAA IRVAGAGVSP FPCPDIVAGN GRTYLAIEVK DATA SEQUENCE MRKELPLYLS ADEVEQLVTF ARGFGAEAYV ALKLPRAAWR FFPVQMLERT DATA SEQUENCE EKNFKIDESV YPLGLEIAEV AGKFFQ 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 4 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.133 176.600 -0.779 0.000 0.988 4 K CA 0.000 55.951 56.287 -0.560 0.000 0.838 4 K CB 0.000 32.268 32.500 -0.386 0.000 1.064 5 G N 1.463 110.081 108.800 -0.304 0.000 2.446 5 G HA2 -0.298 3.664 3.960 0.004 0.000 0.217 5 G HA3 -0.298 3.664 3.960 0.004 0.000 0.217 5 G C 1.538 176.430 174.900 -0.013 0.000 1.168 5 G CA 2.287 47.360 45.100 -0.046 0.000 0.771 5 G HN 0.446 nan 8.290 nan 0.000 0.551 6 T N -0.610 113.910 114.554 -0.056 0.000 2.833 6 T HA -0.102 4.251 4.350 0.004 0.000 0.269 6 T C 2.296 176.981 174.700 -0.024 0.000 1.054 6 T CA 1.538 63.628 62.100 -0.016 0.000 1.135 6 T CB -0.167 68.685 68.868 -0.027 0.000 0.869 6 T HN 0.287 nan 8.240 nan 0.000 0.466 7 R N 0.371 120.790 120.500 -0.135 0.000 2.096 7 R HA 0.062 4.405 4.340 0.004 0.000 0.235 7 R C 1.805 178.150 176.300 0.076 0.000 1.127 7 R CA 1.375 57.408 56.100 -0.110 0.000 0.968 7 R CB -1.006 29.135 30.300 -0.264 0.000 0.861 7 R HN 0.467 nan 8.270 nan 0.000 0.440 8 F N 0.536 120.577 119.950 0.153 0.000 2.293 8 F HA 0.121 4.654 4.527 0.009 0.000 0.297 8 F C 2.249 178.244 175.800 0.324 0.000 1.089 8 F CA 1.161 59.333 58.000 0.285 0.000 1.377 8 F CB -0.788 38.387 39.000 0.291 0.000 1.051 8 F HN 0.258 nan 8.300 nan 0.000 0.511 9 E N 0.412 120.812 120.200 0.333 0.000 2.112 9 E HA -0.126 4.226 4.350 0.004 0.000 0.190 9 E C 2.297 178.925 176.600 0.048 0.000 0.979 9 E CA 0.652 57.127 56.400 0.126 0.000 0.814 9 E CB 0.064 29.816 29.700 0.086 0.000 0.762 9 E HN 0.271 nan 8.360 nan 0.000 0.460 10 R N 0.509 121.057 120.500 0.080 0.000 2.115 10 R HA -0.136 4.207 4.340 0.004 0.000 0.230 10 R C 2.049 178.407 176.300 0.096 0.000 1.111 10 R CA 1.476 57.614 56.100 0.064 0.000 0.976 10 R CB -0.272 30.056 30.300 0.047 0.000 0.870 10 R HN 0.249 nan 8.270 nan 0.000 0.445 11 D N 0.717 121.224 120.400 0.179 0.000 2.104 11 D HA -0.193 4.449 4.640 0.004 0.000 0.194 11 D C 1.735 178.124 176.300 0.148 0.000 0.994 11 D CA 0.930 55.079 54.000 0.248 0.000 0.830 11 D CB 0.030 41.114 40.800 0.473 0.000 0.959 11 D HN 0.042 nan 8.370 nan 0.000 0.452 12 L N 0.192 121.388 121.223 -0.046 0.000 2.056 12 L HA 0.003 4.345 4.340 0.004 0.000 0.207 12 L C 2.160 178.931 176.870 -0.164 0.000 1.078 12 L CA 1.395 55.972 54.840 -0.438 0.000 0.749 12 L CB -0.690 40.715 42.059 -1.089 0.000 0.901 12 L HN 0.217 nan 8.230 nan 0.000 0.433 13 L N -1.607 119.585 121.223 -0.053 0.000 2.042 13 L HA -0.248 4.094 4.340 0.004 0.000 0.210 13 L C 2.457 179.470 176.870 0.238 0.000 1.076 13 L CA 1.290 56.187 54.840 0.094 0.000 0.749 13 L CB -0.666 41.475 42.059 0.137 0.000 0.893 13 L HN 0.138 nan 8.230 nan 0.000 0.432 14 V N -0.589 119.423 119.914 0.164 0.000 2.343 14 V HA -0.246 3.876 4.120 0.004 0.000 0.247 14 V C 2.538 178.747 176.094 0.191 0.000 1.051 14 V CA 1.592 63.997 62.300 0.175 0.000 1.036 14 V CB -0.457 31.431 31.823 0.110 0.000 0.654 14 V HN 0.423 nan 8.190 nan 0.000 0.451 15 E N -0.017 120.266 120.200 0.138 0.000 2.118 15 E HA -0.186 4.167 4.350 0.004 0.000 0.195 15 E C 2.221 178.889 176.600 0.114 0.000 0.992 15 E CA 1.222 57.700 56.400 0.128 0.000 0.804 15 E CB -0.268 29.509 29.700 0.129 0.000 0.741 15 E HN 0.526 nan 8.360 nan 0.000 0.458 16 L N -1.065 120.202 121.223 0.073 0.000 2.046 16 L HA -0.168 4.175 4.340 0.004 0.000 0.208 16 L C 2.408 179.342 176.870 0.106 0.000 1.077 16 L CA 1.200 56.048 54.840 0.014 0.000 0.747 16 L CB -0.453 41.512 42.059 -0.157 0.000 0.896 16 L HN 0.205 nan 8.230 nan 0.000 0.432 17 W N 0.569 121.904 121.300 0.059 0.000 2.358 17 W HA -0.166 4.494 4.660 -0.001 0.000 0.303 17 W C 2.601 179.142 176.519 0.037 0.000 1.208 17 W CA 1.029 58.405 57.345 0.052 0.000 1.274 17 W CB -0.147 29.329 29.460 0.027 0.000 1.138 17 W HN -0.028 nan 8.180 nan 0.000 0.515 18 K N -0.317 120.234 120.400 0.252 0.000 2.209 18 K HA -0.087 4.235 4.320 0.004 0.000 0.204 18 K C 1.896 178.552 176.600 0.094 0.000 1.048 18 K CA 1.241 57.618 56.287 0.150 0.000 0.940 18 K CB -0.371 32.203 32.500 0.122 0.000 0.729 18 K HN 0.086 nan 8.250 nan 0.000 0.451 19 A N 0.087 122.965 122.820 0.097 0.000 2.278 19 A HA 0.235 4.557 4.320 0.004 0.000 0.212 19 A C 1.264 178.806 177.584 -0.070 0.000 1.213 19 A CA 0.722 52.790 52.037 0.052 0.000 0.840 19 A CB -0.146 18.927 19.000 0.122 0.000 0.866 19 A HN 0.398 nan 8.150 nan 0.000 0.489 20 G N -2.022 106.726 108.800 -0.086 0.000 2.176 20 G HA2 -0.223 3.739 3.960 0.004 0.000 0.232 20 G HA3 -0.223 3.739 3.960 0.004 0.000 0.232 20 G C -0.050 174.582 174.900 -0.447 0.000 0.986 20 G CA -0.010 44.943 45.100 -0.244 0.000 0.643 20 G HN 0.303 nan 8.290 nan 0.000 0.522 21 F N 1.429 121.182 119.950 -0.329 0.000 2.375 21 F HA 0.685 5.215 4.527 0.005 0.000 0.333 21 F C 0.857 176.090 175.800 -0.945 0.000 1.104 21 F CA -0.085 57.608 58.000 -0.512 0.000 1.149 21 F CB 1.577 40.295 39.000 -0.470 0.000 1.190 21 F HN 0.262 nan 8.300 nan 0.000 0.533 22 A N 2.149 124.510 122.820 -0.764 0.000 2.276 22 A HA 0.790 5.112 4.320 0.004 0.000 0.300 22 A C -0.577 176.546 177.584 -0.769 0.000 1.235 22 A CA -0.227 51.017 52.037 -1.321 0.000 0.867 22 A CB -0.106 18.535 19.000 -0.597 0.000 1.137 22 A HN 0.892 nan 8.150 nan 0.000 0.527 23 A N 2.384 124.716 122.820 -0.814 0.000 2.454 23 A HA 0.844 5.166 4.320 0.004 0.000 0.302 23 A C -0.702 176.971 177.584 0.149 0.000 1.079 23 A CA -0.502 51.400 52.037 -0.225 0.000 0.731 23 A CB 0.973 19.818 19.000 -0.258 0.000 1.299 23 A HN 1.787 nan 8.150 nan 0.000 0.413 24 I N -2.099 118.514 120.570 0.071 0.000 2.769 24 I HA 0.709 4.882 4.170 0.004 0.000 0.298 24 I C -0.428 175.703 176.117 0.023 0.000 1.128 24 I CA -0.833 60.528 61.300 0.101 0.000 1.031 24 I CB 1.928 39.985 38.000 0.095 0.000 1.235 24 I HN 0.591 nan 8.210 nan 0.000 0.423 25 R N 2.714 123.231 120.500 0.027 0.000 2.410 25 R HA 0.682 5.024 4.340 0.004 0.000 0.288 25 R C -0.952 175.337 176.300 -0.018 0.000 1.051 25 R CA -0.887 55.206 56.100 -0.011 0.000 1.021 25 R CB 1.596 31.896 30.300 -0.000 0.000 1.032 25 R HN 0.565 nan 8.270 nan 0.000 0.481 26 V N 2.907 122.791 119.914 -0.050 0.000 2.498 26 V HA 0.238 4.360 4.120 0.004 0.000 0.279 26 V C 0.456 176.534 176.094 -0.026 0.000 1.048 26 V CA -0.556 61.712 62.300 -0.053 0.000 0.967 26 V CB 1.288 33.041 31.823 -0.117 0.000 0.988 26 V HN 0.884 nan 8.190 nan 0.000 0.473 27 A N 3.922 126.740 122.820 -0.003 0.000 2.401 27 A HA 0.581 4.903 4.320 0.004 0.000 0.259 27 A C 1.316 178.907 177.584 0.012 0.000 1.103 27 A CA 0.323 52.365 52.037 0.008 0.000 0.789 27 A CB -0.010 19.003 19.000 0.021 0.000 1.035 27 A HN 2.115 nan 8.150 nan 0.000 0.491 28 G N 0.853 109.660 108.800 0.011 0.000 2.305 28 G HA2 0.019 3.981 3.960 0.004 0.000 0.287 28 G HA3 0.019 3.981 3.960 0.004 0.000 0.287 28 G C 0.916 175.821 174.900 0.009 0.000 1.036 28 G CA 0.699 45.808 45.100 0.015 0.000 0.887 28 G HN 2.038 nan 8.290 nan 0.000 0.505 29 A N -0.984 121.831 122.820 -0.009 0.000 2.225 29 A HA 0.371 4.693 4.320 0.004 0.000 0.215 29 A C 2.376 179.951 177.584 -0.015 0.000 1.164 29 A CA 2.084 54.104 52.037 -0.028 0.000 0.710 29 A CB -0.217 18.750 19.000 -0.055 0.000 0.780 29 A HN 1.495 nan 8.150 nan 0.000 0.473 30 G N -1.184 107.614 108.800 -0.003 0.000 2.599 30 G HA2 0.165 4.127 3.960 0.004 0.000 0.210 30 G HA3 0.165 4.127 3.960 0.004 0.000 0.210 30 G C 0.834 175.737 174.900 0.004 0.000 1.177 30 G CA 0.837 45.938 45.100 0.001 0.000 0.835 30 G HN 0.307 nan 8.290 nan 0.000 0.575 31 V N 1.900 121.817 119.914 0.006 0.000 3.350 31 V HA 0.270 4.392 4.120 0.004 0.000 0.354 31 V C 0.877 176.974 176.094 0.005 0.000 1.257 31 V CA -0.044 62.258 62.300 0.004 0.000 1.323 31 V CB -0.339 31.487 31.823 0.004 0.000 1.201 31 V HN 0.261 nan 8.190 nan 0.000 0.447 32 S N 1.203 116.912 115.700 0.015 0.000 2.554 32 S HA 0.441 4.914 4.470 0.004 0.000 0.278 32 S C -0.956 173.632 174.600 -0.020 0.000 1.242 32 S CA -1.121 57.099 58.200 0.033 0.000 1.051 32 S CB 1.584 64.838 63.200 0.090 0.000 0.986 32 S HN 0.289 nan 8.310 nan 0.000 0.502 33 P HA 0.153 nan 4.420 nan 0.000 0.225 33 P C -0.518 176.570 177.300 -0.353 0.000 1.156 33 P CA 0.662 63.576 63.100 -0.310 0.000 0.787 33 P CB 0.040 31.404 31.700 -0.560 0.000 0.802 34 F N 0.298 120.278 119.950 0.050 0.000 2.440 34 F HA 0.425 4.951 4.527 -0.002 0.000 0.328 34 F C -1.892 173.959 175.800 0.084 0.000 1.070 34 F CA -3.081 54.966 58.000 0.077 0.000 1.011 34 F CB -0.302 38.761 39.000 0.105 0.000 1.226 34 F HN -0.325 nan 8.300 nan 0.000 0.491 35 P HA 0.188 nan 4.420 nan 0.000 0.268 35 P C -1.061 176.380 177.300 0.234 0.000 1.204 35 P CA -0.278 62.970 63.100 0.247 0.000 0.768 35 P CB 0.272 32.141 31.700 0.282 0.000 0.842 36 C N 2.770 122.069 119.300 -0.002 0.000 3.181 36 C HA 0.744 5.206 4.460 0.004 0.000 0.362 36 C C -2.820 171.947 174.990 -0.371 0.000 1.125 36 C CA -2.149 56.659 59.018 -0.351 0.000 1.265 36 C CB 1.711 29.328 27.740 -0.204 0.000 1.632 36 C HN 0.399 nan 8.230 nan 0.000 0.525 37 P HA 0.414 nan 4.420 nan 0.000 0.297 37 P C -0.146 176.997 177.300 -0.262 0.000 1.307 37 P CA 0.211 63.092 63.100 -0.364 0.000 0.773 37 P CB 1.115 32.558 31.700 -0.427 0.000 1.265 38 D N -1.001 119.296 120.400 -0.172 0.000 2.216 38 D HA 0.186 4.828 4.640 0.004 0.000 0.208 38 D C 0.671 176.891 176.300 -0.132 0.000 0.960 38 D CA 1.176 55.103 54.000 -0.123 0.000 0.861 38 D CB 0.364 41.118 40.800 -0.075 0.000 0.985 38 D HN 0.294 nan 8.370 nan 0.000 0.493 39 I N 0.594 121.071 120.570 -0.155 0.000 2.686 39 I HA 0.231 4.403 4.170 0.004 0.000 0.295 39 I C -0.993 175.014 176.117 -0.183 0.000 1.114 39 I CA -0.850 60.361 61.300 -0.148 0.000 1.038 39 I CB 3.311 41.224 38.000 -0.146 0.000 1.238 39 I HN -0.397 nan 8.210 nan 0.000 0.420 40 V N 4.254 124.067 119.914 -0.169 0.000 2.540 40 V HA 0.860 4.982 4.120 0.004 0.000 0.302 40 V C -0.231 175.780 176.094 -0.138 0.000 1.035 40 V CA -0.409 61.781 62.300 -0.183 0.000 0.873 40 V CB 1.634 33.319 31.823 -0.229 0.000 0.992 40 V HN 0.839 nan 8.190 nan 0.000 0.428 41 A N 3.050 125.780 122.820 -0.150 0.000 2.498 41 A HA 1.033 5.355 4.320 0.004 0.000 0.298 41 A C -0.238 177.322 177.584 -0.040 0.000 1.075 41 A CA -0.149 51.782 52.037 -0.176 0.000 0.714 41 A CB 2.238 20.977 19.000 -0.436 0.000 1.299 41 A HN 1.341 nan 8.150 nan 0.000 0.407 42 G N -0.074 108.730 108.800 0.006 0.000 2.720 42 G HA2 0.492 4.454 3.960 0.004 0.000 0.295 42 G HA3 0.492 4.454 3.960 0.004 0.000 0.295 42 G C -0.778 173.976 174.900 -0.242 0.000 1.437 42 G CA -0.143 44.855 45.100 -0.169 0.000 0.886 42 G HN 1.175 nan 8.290 nan 0.000 0.509 43 N N -0.830 117.557 118.700 -0.522 0.000 2.241 43 N HA 0.339 5.081 4.740 0.004 0.000 0.238 43 N C 1.280 176.511 175.510 -0.464 0.000 1.244 43 N CA 0.664 53.386 53.050 -0.547 0.000 0.880 43 N CB 0.988 38.970 38.487 -0.843 0.000 1.179 43 N HN 1.789 nan 8.380 nan 0.000 0.513 44 G N 0.514 109.015 108.800 -0.499 0.000 2.241 44 G HA2 -0.345 3.617 3.960 0.004 0.000 0.244 44 G HA3 -0.345 3.617 3.960 0.004 0.000 0.244 44 G C 1.161 175.902 174.900 -0.265 0.000 0.998 44 G CA 0.436 45.388 45.100 -0.247 0.000 0.621 44 G HN 0.455 nan 8.290 nan 0.000 0.519 45 R N -0.847 119.330 120.500 -0.538 0.000 2.302 45 R HA 0.261 4.603 4.340 0.004 0.000 0.187 45 R C 0.196 176.192 176.300 -0.507 0.000 0.904 45 R CA 0.959 56.621 56.100 -0.730 0.000 1.105 45 R CB 0.457 29.867 30.300 -1.484 0.000 1.239 45 R HN 0.265 nan 8.270 nan 0.000 0.620 46 T N 1.029 115.276 114.554 -0.511 0.000 2.794 46 T HA 0.467 4.820 4.350 0.004 0.000 0.280 46 T C -1.316 173.231 174.700 -0.255 0.000 0.987 46 T CA -0.232 61.774 62.100 -0.157 0.000 0.993 46 T CB 1.011 69.865 68.868 -0.023 0.000 0.939 46 T HN -0.015 nan 8.240 nan 0.000 0.449 47 Y N 2.273 122.652 120.300 0.133 0.000 2.376 47 Y HA 0.624 5.176 4.550 0.002 0.000 0.340 47 Y C -0.189 175.777 175.900 0.109 0.000 0.965 47 Y CA -1.139 57.052 58.100 0.152 0.000 1.078 47 Y CB 1.372 39.966 38.460 0.224 0.000 1.193 47 Y HN 0.366 nan 8.280 nan 0.000 0.452 48 L N 3.152 124.443 121.223 0.115 0.000 2.365 48 L HA 0.889 5.231 4.340 0.004 0.000 0.273 48 L C -0.531 176.344 176.870 0.007 0.000 1.000 48 L CA -1.171 53.685 54.840 0.028 0.000 0.819 48 L CB 2.019 43.935 42.059 -0.239 0.000 1.284 48 L HN 0.709 nan 8.230 nan 0.000 0.418 49 A N 4.816 127.684 122.820 0.081 0.000 2.291 49 A HA 0.824 5.147 4.320 0.004 0.000 0.311 49 A C -0.715 176.893 177.584 0.041 0.000 1.224 49 A CA -0.320 51.732 52.037 0.026 0.000 0.821 49 A CB 0.445 19.546 19.000 0.169 0.000 1.172 49 A HN 0.656 nan 8.150 nan 0.000 0.494 50 I N 1.667 122.215 120.570 -0.037 0.000 2.418 50 I HA 0.328 4.500 4.170 0.004 0.000 0.287 50 I C -0.283 175.809 176.117 -0.041 0.000 1.008 50 I CA -0.563 60.740 61.300 0.005 0.000 1.104 50 I CB 2.095 40.078 38.000 -0.029 0.000 1.264 50 I HN 0.663 nan 8.210 nan 0.000 0.438 51 E N 5.155 125.354 120.200 -0.002 0.000 2.200 51 E HA 0.430 4.782 4.350 0.004 0.000 0.283 51 E C -1.235 175.373 176.600 0.013 0.000 1.015 51 E CA -0.349 56.044 56.400 -0.012 0.000 0.819 51 E CB 1.418 31.114 29.700 -0.006 0.000 1.081 51 E HN 0.297 nan 8.360 nan 0.000 0.397 52 V N 6.067 125.989 119.914 0.012 0.000 2.370 52 V HA 0.454 4.576 4.120 0.004 0.000 0.283 52 V C -0.269 175.911 176.094 0.142 0.000 1.023 52 V CA -0.721 61.615 62.300 0.059 0.000 0.857 52 V CB 1.339 33.156 31.823 -0.010 0.000 0.985 52 V HN 0.530 nan 8.190 nan 0.000 0.443 53 K N 5.456 125.990 120.400 0.223 0.000 2.427 53 K HA 0.707 5.029 4.320 0.004 0.000 0.252 53 K C -1.149 175.542 176.600 0.151 0.000 0.931 53 K CA -0.628 55.755 56.287 0.160 0.000 0.793 53 K CB 2.727 35.282 32.500 0.091 0.000 1.211 53 K HN 0.570 nan 8.250 nan 0.000 0.426 54 M N 2.722 122.374 119.600 0.085 0.000 2.253 54 M HA 0.468 4.950 4.480 0.004 0.000 0.314 54 M C -0.368 175.914 176.300 -0.031 0.000 1.019 54 M CA -0.682 54.601 55.300 -0.028 0.000 0.932 54 M CB 1.939 34.562 32.600 0.038 0.000 1.606 54 M HN 0.116 nan 8.290 nan 0.000 0.430 55 R N 1.546 121.992 120.500 -0.091 0.000 2.744 55 R HA 0.441 4.783 4.340 0.004 0.000 0.279 55 R C 0.071 176.309 176.300 -0.103 0.000 0.977 55 R CA -0.756 55.302 56.100 -0.071 0.000 0.906 55 R CB 1.815 32.073 30.300 -0.068 0.000 1.197 55 R HN 0.688 nan 8.270 nan 0.000 0.463 56 K N 0.934 121.292 120.400 -0.071 0.000 2.288 56 K HA -0.082 4.240 4.320 0.004 0.000 0.201 56 K C 0.175 176.716 176.600 -0.098 0.000 1.048 56 K CA 1.259 57.499 56.287 -0.077 0.000 0.956 56 K CB 0.479 32.953 32.500 -0.043 0.000 0.746 56 K HN 0.651 nan 8.250 nan 0.000 0.461 57 E N -0.589 119.552 120.200 -0.099 0.000 2.401 57 E HA 0.219 4.571 4.350 0.004 0.000 0.280 57 E C -1.043 175.483 176.600 -0.123 0.000 1.039 57 E CA -0.764 55.566 56.400 -0.117 0.000 0.814 57 E CB 0.781 30.432 29.700 -0.081 0.000 1.275 57 E HN -0.153 nan 8.360 nan 0.000 0.448 58 L N 1.092 122.219 121.223 -0.161 0.000 2.464 58 L HA 0.389 4.731 4.340 0.004 0.000 0.264 58 L C -1.870 174.957 176.870 -0.070 0.000 1.199 58 L CA -1.586 53.165 54.840 -0.147 0.000 0.818 58 L CB -0.049 41.894 42.059 -0.195 0.000 1.102 58 L HN 0.525 nan 8.230 nan 0.000 0.473 59 P HA 0.301 nan 4.420 nan 0.000 0.283 59 P C -1.175 176.070 177.300 -0.093 0.000 1.271 59 P CA -0.743 62.285 63.100 -0.120 0.000 0.841 59 P CB 1.032 32.612 31.700 -0.199 0.000 1.122 60 L N 1.750 122.871 121.223 -0.169 0.000 2.276 60 L HA 0.401 4.743 4.340 0.004 0.000 0.286 60 L C -1.269 175.482 176.870 -0.198 0.000 1.061 60 L CA -0.426 54.349 54.840 -0.109 0.000 0.807 60 L CB -0.342 41.644 42.059 -0.121 0.000 1.177 60 L HN 0.190 nan 8.230 nan 0.000 0.429 61 Y N 5.228 125.523 120.300 -0.009 0.000 2.360 61 Y HA 0.678 5.229 4.550 0.002 0.000 0.337 61 Y C -0.543 175.379 175.900 0.036 0.000 1.039 61 Y CA -0.460 57.651 58.100 0.018 0.000 1.109 61 Y CB 1.698 40.166 38.460 0.013 0.000 1.201 61 Y HN 0.460 nan 8.280 nan 0.000 0.458 62 L N 2.039 123.389 121.223 0.211 0.000 2.370 62 L HA 0.588 4.930 4.340 0.004 0.000 0.266 62 L C -0.048 176.956 176.870 0.224 0.000 1.002 62 L CA -0.830 54.110 54.840 0.167 0.000 0.818 62 L CB 2.153 44.271 42.059 0.099 0.000 1.325 62 L HN 0.633 nan 8.230 nan 0.000 0.418 63 S N 0.496 116.296 115.700 0.167 0.000 2.603 63 S HA 0.513 4.986 4.470 0.004 0.000 0.268 63 S C 1.179 175.929 174.600 0.249 0.000 1.317 63 S CA -0.053 58.252 58.200 0.174 0.000 1.012 63 S CB 1.402 64.665 63.200 0.106 0.000 0.926 63 S HN 0.773 nan 8.310 nan 0.000 0.539 64 A N 1.031 124.008 122.820 0.262 0.000 1.933 64 A HA -0.105 4.217 4.320 0.004 0.000 0.218 64 A C 1.807 179.514 177.584 0.205 0.000 1.175 64 A CA 2.004 54.248 52.037 0.345 0.000 0.628 64 A CB -1.330 17.797 19.000 0.213 0.000 0.814 64 A HN 0.984 nan 8.150 nan 0.000 0.444 65 D N -0.640 119.836 120.400 0.127 0.000 2.117 65 D HA -0.187 4.455 4.640 0.004 0.000 0.197 65 D C 1.940 178.275 176.300 0.058 0.000 0.987 65 D CA 1.573 55.622 54.000 0.082 0.000 0.829 65 D CB -0.186 40.651 40.800 0.061 0.000 0.961 65 D HN 0.630 nan 8.370 nan 0.000 0.460 66 E N -0.579 119.652 120.200 0.053 0.000 2.077 66 E HA -0.138 4.214 4.350 0.004 0.000 0.193 66 E C 2.055 178.642 176.600 -0.021 0.000 0.989 66 E CA 1.012 57.424 56.400 0.020 0.000 0.800 66 E CB 0.110 29.824 29.700 0.024 0.000 0.746 66 E HN 0.154 nan 8.360 nan 0.000 0.452 67 V N 1.243 121.116 119.914 -0.067 0.000 2.358 67 V HA -0.213 3.909 4.120 0.004 0.000 0.246 67 V C 2.055 178.081 176.094 -0.114 0.000 1.047 67 V CA 2.054 64.227 62.300 -0.212 0.000 1.035 67 V CB -0.487 30.942 31.823 -0.656 0.000 0.658 67 V HN 0.282 nan 8.190 nan 0.000 0.452 68 E N -0.050 120.139 120.200 -0.019 0.000 2.077 68 E HA -0.308 4.044 4.350 0.004 0.000 0.193 68 E C 2.270 178.895 176.600 0.041 0.000 0.989 68 E CA 1.516 57.934 56.400 0.030 0.000 0.800 68 E CB -0.152 29.590 29.700 0.071 0.000 0.746 68 E HN 0.698 nan 8.360 nan 0.000 0.452 69 Q N 0.879 120.705 119.800 0.044 0.000 2.079 69 Q HA -0.199 4.144 4.340 0.004 0.000 0.200 69 Q C 2.310 178.364 176.000 0.090 0.000 0.974 69 Q CA 1.014 56.859 55.803 0.070 0.000 0.840 69 Q CB -0.080 28.692 28.738 0.056 0.000 0.898 69 Q HN 0.239 nan 8.270 nan 0.000 0.430 70 L N 0.346 121.595 121.223 0.043 0.000 2.012 70 L HA -0.155 4.187 4.340 0.004 0.000 0.210 70 L C 2.210 179.141 176.870 0.102 0.000 1.073 70 L CA 1.565 56.436 54.840 0.052 0.000 0.748 70 L CB -0.624 41.428 42.059 -0.011 0.000 0.891 70 L HN 0.145 nan 8.230 nan 0.000 0.431 71 V N -0.781 119.162 119.914 0.048 0.000 2.343 71 V HA -0.286 3.837 4.120 0.004 0.000 0.247 71 V C 2.474 178.616 176.094 0.080 0.000 1.051 71 V CA 2.168 64.497 62.300 0.048 0.000 1.036 71 V CB -1.000 30.828 31.823 0.009 0.000 0.654 71 V HN 0.558 nan 8.190 nan 0.000 0.451 72 T N 0.033 114.643 114.554 0.093 0.000 2.708 72 T HA -0.212 4.140 4.350 0.004 0.000 0.266 72 T C 1.668 176.437 174.700 0.116 0.000 1.037 72 T CA 2.048 64.204 62.100 0.094 0.000 1.146 72 T CB -0.404 68.525 68.868 0.102 0.000 0.865 72 T HN 0.481 nan 8.240 nan 0.000 0.435 73 F N 2.095 122.073 119.950 0.047 0.000 2.102 73 F HA -0.037 4.496 4.527 0.011 0.000 0.298 73 F C 2.450 178.298 175.800 0.079 0.000 1.105 73 F CA 1.189 59.224 58.000 0.058 0.000 1.239 73 F CB -0.567 38.449 39.000 0.026 0.000 0.991 73 F HN 0.138 nan 8.300 nan 0.000 0.474 74 A N 0.527 123.473 122.820 0.209 0.000 1.933 74 A HA -0.209 4.114 4.320 0.004 0.000 0.218 74 A C 2.357 179.967 177.584 0.043 0.000 1.175 74 A CA 1.729 53.853 52.037 0.145 0.000 0.628 74 A CB -0.880 18.217 19.000 0.162 0.000 0.814 74 A HN 0.506 nan 8.150 nan 0.000 0.444 75 R N -0.607 119.906 120.500 0.021 0.000 2.075 75 R HA -0.083 4.259 4.340 0.004 0.000 0.232 75 R C 2.225 178.494 176.300 -0.052 0.000 1.126 75 R CA 1.550 57.647 56.100 -0.004 0.000 0.963 75 R CB -0.643 29.660 30.300 0.006 0.000 0.858 75 R HN 0.437 nan 8.270 nan 0.000 0.435 76 G N -0.221 108.521 108.800 -0.097 0.000 2.408 76 G HA2 -0.274 3.688 3.960 0.004 0.000 0.217 76 G HA3 -0.274 3.688 3.960 0.004 0.000 0.217 76 G C 1.234 176.012 174.900 -0.202 0.000 1.150 76 G CA 0.369 45.382 45.100 -0.145 0.000 0.776 76 G HN 0.390 nan 8.290 nan 0.000 0.542 77 F N 1.320 120.996 119.950 -0.457 0.000 2.234 77 F HA 0.279 4.809 4.527 0.006 0.000 0.296 77 F C 1.760 177.396 175.800 -0.274 0.000 1.089 77 F CA 1.407 59.138 58.000 -0.449 0.000 1.343 77 F CB 0.323 38.923 39.000 -0.668 0.000 1.040 77 F HN 0.307 nan 8.300 nan 0.000 0.498 78 G N 0.903 109.692 108.800 -0.017 0.000 2.600 78 G HA2 0.201 4.163 3.960 0.004 0.000 0.251 78 G HA3 0.201 4.163 3.960 0.004 0.000 0.251 78 G C -0.405 174.586 174.900 0.152 0.000 1.142 78 G CA -0.100 44.976 45.100 -0.039 0.000 0.994 78 G HN 0.888 nan 8.290 nan 0.000 0.511 79 A N -0.410 122.556 122.820 0.243 0.000 2.569 79 A HA 0.911 5.233 4.320 0.004 0.000 0.290 79 A C -0.282 177.429 177.584 0.212 0.000 1.136 79 A CA -0.691 51.527 52.037 0.303 0.000 0.710 79 A CB 1.229 20.423 19.000 0.323 0.000 1.303 79 A HN 0.416 nan 8.150 nan 0.000 0.413 80 E N 0.528 120.868 120.200 0.233 0.000 2.197 80 E HA 0.515 4.867 4.350 0.004 0.000 0.281 80 E C -0.221 176.503 176.600 0.207 0.000 0.995 80 E CA -0.518 56.000 56.400 0.196 0.000 0.808 80 E CB 1.772 31.639 29.700 0.278 0.000 1.093 80 E HN 0.757 nan 8.360 nan 0.000 0.394 81 A N 3.841 126.704 122.820 0.070 0.000 2.320 81 A HA 0.419 4.742 4.320 0.004 0.000 0.287 81 A C -1.300 176.250 177.584 -0.057 0.000 1.181 81 A CA -0.044 52.024 52.037 0.052 0.000 0.831 81 A CB 0.014 19.017 19.000 0.005 0.000 1.102 81 A HN 0.581 nan 8.150 nan 0.000 0.513 82 Y N 0.728 121.058 120.300 0.050 0.000 2.524 82 Y HA 0.467 5.019 4.550 0.003 0.000 0.347 82 Y C -0.205 175.741 175.900 0.076 0.000 1.005 82 Y CA -0.616 57.540 58.100 0.092 0.000 1.025 82 Y CB 2.502 41.049 38.460 0.145 0.000 1.275 82 Y HN 0.430 nan 8.280 nan 0.000 0.460 83 V N 2.994 123.079 119.914 0.285 0.000 2.398 83 V HA 0.723 4.845 4.120 0.004 0.000 0.286 83 V C -0.290 175.954 176.094 0.250 0.000 1.026 83 V CA -0.783 61.640 62.300 0.204 0.000 0.868 83 V CB 1.166 33.066 31.823 0.128 0.000 0.982 83 V HN 0.823 nan 8.190 nan 0.000 0.443 84 A N 5.709 128.577 122.820 0.080 0.000 2.276 84 A HA 0.819 5.142 4.320 0.004 0.000 0.316 84 A C -0.974 176.747 177.584 0.227 0.000 1.229 84 A CA -0.402 51.567 52.037 -0.113 0.000 0.851 84 A CB 0.843 19.554 19.000 -0.482 0.000 1.165 84 A HN 0.784 nan 8.150 nan 0.000 0.513 85 L N 2.164 123.556 121.223 0.282 0.000 2.356 85 L HA 0.617 4.959 4.340 0.004 0.000 0.277 85 L C -0.370 176.498 176.870 -0.004 0.000 0.996 85 L CA -0.262 54.704 54.840 0.210 0.000 0.822 85 L CB 1.634 43.822 42.059 0.215 0.000 1.256 85 L HN 0.659 nan 8.230 nan 0.000 0.413 86 K N 5.270 125.426 120.400 -0.407 0.000 2.244 86 K HA 0.644 4.967 4.320 0.004 0.000 0.260 86 K C -1.451 174.881 176.600 -0.446 0.000 0.951 86 K CA -0.614 55.203 56.287 -0.784 0.000 0.826 86 K CB 1.118 32.580 32.500 -1.731 0.000 1.108 86 K HN 0.711 nan 8.250 nan 0.000 0.433 87 L N 4.988 126.006 121.223 -0.342 0.000 2.332 87 L HA 0.407 4.749 4.340 0.004 0.000 0.269 87 L C -1.678 175.010 176.870 -0.302 0.000 1.016 87 L CA -2.457 52.214 54.840 -0.282 0.000 0.809 87 L CB 1.404 43.308 42.059 -0.259 0.000 1.280 87 L HN 0.529 nan 8.230 nan 0.000 0.447 88 P HA -0.141 nan 4.420 nan 0.000 0.215 88 P C 1.208 178.393 177.300 -0.191 0.000 1.153 88 P CA 1.291 64.258 63.100 -0.222 0.000 0.853 88 P CB 0.139 31.756 31.700 -0.139 0.000 0.788 89 R N -1.200 119.214 120.500 -0.143 0.000 2.312 89 R HA 0.323 4.666 4.340 0.004 0.000 0.205 89 R C 0.367 176.614 176.300 -0.090 0.000 0.904 89 R CA 0.016 56.057 56.100 -0.098 0.000 1.052 89 R CB 0.112 30.374 30.300 -0.063 0.000 1.014 89 R HN 0.059 nan 8.270 nan 0.000 0.503 90 A N 0.537 123.287 122.820 -0.117 0.000 2.282 90 A HA 0.712 5.034 4.320 0.004 0.000 0.319 90 A C -0.276 177.232 177.584 -0.127 0.000 1.121 90 A CA -0.417 51.583 52.037 -0.063 0.000 0.836 90 A CB 1.022 20.044 19.000 0.038 0.000 1.146 90 A HN 0.365 nan 8.150 nan 0.000 0.494 91 A N 0.147 122.942 122.820 -0.042 0.000 2.346 91 A HA 0.461 4.783 4.320 0.004 0.000 0.252 91 A C -0.403 177.157 177.584 -0.040 0.000 1.089 91 A CA -0.368 51.660 52.037 -0.015 0.000 0.797 91 A CB -0.197 18.855 19.000 0.086 0.000 1.047 91 A HN 0.781 nan 8.150 nan 0.000 0.494 92 W N 0.152 121.459 121.300 0.013 0.000 2.257 92 W HA 0.362 5.022 4.660 0.001 0.000 0.337 92 W C 1.050 177.533 176.519 -0.061 0.000 1.321 92 W CA 0.876 58.181 57.345 -0.066 0.000 1.267 92 W CB 0.344 29.750 29.460 -0.091 0.000 1.187 92 W HN 0.641 nan 8.180 nan 0.000 0.565 93 R N 2.887 123.426 120.500 0.065 0.000 2.621 93 R HA 0.544 4.886 4.340 0.004 0.000 0.292 93 R C -1.569 174.594 176.300 -0.229 0.000 0.969 93 R CA -0.824 55.251 56.100 -0.043 0.000 0.887 93 R CB 0.996 31.212 30.300 -0.140 0.000 1.180 93 R HN 0.366 nan 8.270 nan 0.000 0.450 94 F N 3.904 123.694 119.950 -0.266 0.000 2.458 94 F HA 0.482 5.011 4.527 0.003 0.000 0.336 94 F C -0.693 174.932 175.800 -0.292 0.000 1.114 94 F CA -0.556 57.380 58.000 -0.106 0.000 0.987 94 F CB 1.361 40.264 39.000 -0.162 0.000 1.130 94 F HN 0.337 nan 8.300 nan 0.000 0.458 95 F N 3.935 124.122 119.950 0.395 0.000 2.496 95 F HA 0.438 4.966 4.527 0.002 0.000 0.341 95 F C -2.381 173.448 175.800 0.049 0.000 1.134 95 F CA -2.688 55.433 58.000 0.202 0.000 0.968 95 F CB 1.260 40.311 39.000 0.086 0.000 1.205 95 F HN 0.201 nan 8.300 nan 0.000 0.436 96 P HA -0.020 nan 4.420 nan 0.000 0.269 96 P C 1.084 178.281 177.300 -0.172 0.000 1.215 96 P CA -0.115 62.666 63.100 -0.531 0.000 0.780 96 P CB 0.862 32.298 31.700 -0.440 0.000 0.898 97 V N 0.571 120.369 119.914 -0.195 0.000 2.568 97 V HA -0.274 3.849 4.120 0.004 0.000 0.253 97 V C 2.167 178.230 176.094 -0.052 0.000 1.072 97 V CA 1.893 64.119 62.300 -0.123 0.000 1.084 97 V CB -1.723 30.006 31.823 -0.158 0.000 0.676 97 V HN 0.543 nan 8.190 nan 0.000 0.469 98 Q N -0.359 119.418 119.800 -0.039 0.000 2.291 98 Q HA -0.116 4.226 4.340 0.004 0.000 0.205 98 Q C 2.113 178.146 176.000 0.054 0.000 0.970 98 Q CA 1.695 57.508 55.803 0.018 0.000 0.876 98 Q CB -0.186 28.554 28.738 0.003 0.000 0.935 98 Q HN 0.744 nan 8.270 nan 0.000 0.455 99 M N 0.045 119.683 119.600 0.063 0.000 2.492 99 M HA 0.092 4.574 4.480 0.004 0.000 0.262 99 M C -0.274 176.097 176.300 0.118 0.000 1.090 99 M CA 0.205 55.574 55.300 0.114 0.000 1.110 99 M CB 0.372 33.087 32.600 0.192 0.000 1.407 99 M HN 0.100 nan 8.290 nan 0.000 0.470 100 L N 1.547 122.834 121.223 0.108 0.000 2.461 100 L HA 0.071 4.414 4.340 0.004 0.000 0.272 100 L C 0.157 177.130 176.870 0.172 0.000 1.197 100 L CA 0.199 55.114 54.840 0.124 0.000 0.836 100 L CB 0.178 42.332 42.059 0.157 0.000 1.105 100 L HN 0.150 nan 8.230 nan 0.000 0.477 101 E N 1.716 121.978 120.200 0.103 0.000 2.231 101 E HA 0.329 4.681 4.350 0.004 0.000 0.277 101 E C -0.712 175.880 176.600 -0.013 0.000 0.999 101 E CA -0.911 55.514 56.400 0.042 0.000 0.827 101 E CB 1.865 31.556 29.700 -0.014 0.000 1.101 101 E HN 0.276 nan 8.360 nan 0.000 0.393 102 R N 1.322 121.758 120.500 -0.106 0.000 2.297 102 R HA 0.186 4.529 4.340 0.004 0.000 0.308 102 R C -0.076 176.112 176.300 -0.186 0.000 1.029 102 R CA 0.011 55.928 56.100 -0.307 0.000 0.929 102 R CB 0.767 30.899 30.300 -0.280 0.000 1.046 102 R HN 0.636 nan 8.270 nan 0.000 0.461 103 T N -0.485 113.955 114.554 -0.189 0.000 2.892 103 T HA 0.207 4.560 4.350 0.004 0.000 0.280 103 T C 0.930 175.561 174.700 -0.114 0.000 1.004 103 T CA -0.583 61.465 62.100 -0.085 0.000 0.950 103 T CB 0.911 69.787 68.868 0.013 0.000 1.309 103 T HN 0.512 nan 8.240 nan 0.000 0.592 104 E N 0.097 120.259 120.200 -0.063 0.000 2.204 104 E HA -0.077 4.275 4.350 0.004 0.000 0.195 104 E C 1.740 178.294 176.600 -0.076 0.000 0.990 104 E CA 1.552 57.913 56.400 -0.064 0.000 0.821 104 E CB -0.062 29.616 29.700 -0.036 0.000 0.750 104 E HN 0.732 nan 8.360 nan 0.000 0.477 105 K N -1.601 118.758 120.400 -0.069 0.000 2.511 105 K HA 0.131 4.453 4.320 0.004 0.000 0.206 105 K C 0.036 176.609 176.600 -0.045 0.000 1.333 105 K CA -0.150 56.108 56.287 -0.047 0.000 0.957 105 K CB 0.432 32.922 32.500 -0.017 0.000 1.172 105 K HN -0.047 nan 8.250 nan 0.000 0.547 106 N N -0.574 118.096 118.700 -0.051 0.000 2.890 106 N HA 0.355 5.098 4.740 0.004 0.000 0.317 106 N C -1.226 174.203 175.510 -0.133 0.000 1.355 106 N CA -0.365 52.708 53.050 0.039 0.000 0.803 106 N CB 0.833 39.433 38.487 0.188 0.000 1.465 106 N HN -0.132 nan 8.380 nan 0.000 0.591 107 F N 0.178 120.163 119.950 0.059 0.000 2.561 107 F HA 0.490 5.020 4.527 0.005 0.000 0.321 107 F C 0.459 176.212 175.800 -0.078 0.000 1.065 107 F CA -0.693 57.305 58.000 -0.004 0.000 0.934 107 F CB 2.059 41.052 39.000 -0.010 0.000 1.215 107 F HN 0.186 nan 8.300 nan 0.000 0.471 108 K N 2.407 122.811 120.400 0.006 0.000 2.527 108 K HA 0.651 4.974 4.320 0.004 0.000 0.260 108 K C -2.071 174.402 176.600 -0.212 0.000 0.937 108 K CA -0.542 55.581 56.287 -0.272 0.000 0.826 108 K CB 2.035 34.217 32.500 -0.530 0.000 1.359 108 K HN 0.715 nan 8.250 nan 0.000 0.434 109 I N 4.249 124.648 120.570 -0.285 0.000 2.382 109 I HA 0.216 4.388 4.170 0.004 0.000 0.285 109 I C -0.538 175.445 176.117 -0.224 0.000 1.007 109 I CA -0.701 60.434 61.300 -0.275 0.000 1.142 109 I CB 1.334 39.065 38.000 -0.449 0.000 1.289 109 I HN 0.763 nan 8.210 nan 0.000 0.453 110 D N 3.687 123.998 120.400 -0.149 0.000 2.627 110 D HA 0.221 4.863 4.640 0.004 0.000 0.259 110 D C 0.644 176.935 176.300 -0.014 0.000 1.164 110 D CA -0.504 53.435 54.000 -0.102 0.000 1.087 110 D CB 0.656 41.397 40.800 -0.099 0.000 1.217 110 D HN 0.246 nan 8.370 nan 0.000 0.630 111 E N -0.925 119.270 120.200 -0.008 0.000 2.268 111 E HA -0.073 4.279 4.350 0.004 0.000 0.195 111 E C 1.782 178.428 176.600 0.078 0.000 0.995 111 E CA 1.353 57.775 56.400 0.036 0.000 0.836 111 E CB -0.178 29.525 29.700 0.005 0.000 0.763 111 E HN 0.477 nan 8.360 nan 0.000 0.491 112 S N -1.037 114.694 115.700 0.051 0.000 2.470 112 S HA -0.007 4.465 4.470 0.004 0.000 0.225 112 S C 1.842 176.492 174.600 0.084 0.000 1.006 112 S CA 0.443 58.678 58.200 0.057 0.000 0.934 112 S CB 0.172 63.392 63.200 0.033 0.000 0.778 112 S HN 0.094 nan 8.310 nan 0.000 0.517 113 V N -0.073 119.900 119.914 0.099 0.000 3.212 113 V HA 0.143 4.265 4.120 0.004 0.000 0.244 113 V C 1.897 178.148 176.094 0.262 0.000 1.151 113 V CA 0.527 62.909 62.300 0.137 0.000 1.119 113 V CB -0.767 31.099 31.823 0.073 0.000 0.838 113 V HN 0.518 nan 8.190 nan 0.000 0.470 114 Y N 2.737 123.112 120.300 0.125 0.000 2.151 114 Y HA -0.187 4.364 4.550 0.002 0.000 0.284 114 Y C -0.371 175.704 175.900 0.292 0.000 1.166 114 Y CA 2.239 60.495 58.100 0.259 0.000 1.163 114 Y CB -1.293 37.228 38.460 0.101 0.000 0.974 114 Y HN 0.324 nan 8.280 nan 0.000 0.511 115 P HA -0.109 nan 4.420 nan 0.000 0.226 115 P C 1.160 178.456 177.300 -0.007 0.000 1.153 115 P CA 1.448 64.584 63.100 0.060 0.000 0.777 115 P CB -0.116 31.649 31.700 0.108 0.000 0.794 116 L N -2.102 119.149 121.223 0.047 0.000 2.554 116 L HA 0.145 4.488 4.340 0.004 0.000 0.226 116 L C 1.505 178.314 176.870 -0.102 0.000 1.137 116 L CA -0.234 54.617 54.840 0.018 0.000 0.863 116 L CB -1.008 41.101 42.059 0.084 0.000 0.985 116 L HN -0.028 nan 8.230 nan 0.000 0.451 117 G N 0.676 109.303 108.800 -0.289 0.000 2.614 117 G HA2 0.361 4.323 3.960 0.004 0.000 0.239 117 G HA3 0.361 4.323 3.960 0.004 0.000 0.239 117 G C -0.350 174.274 174.900 -0.460 0.000 1.240 117 G CA -0.400 44.162 45.100 -0.896 0.000 0.842 117 G HN 0.014 nan 8.290 nan 0.000 0.584 118 L N 0.457 121.457 121.223 -0.372 0.000 2.334 118 L HA 0.374 4.716 4.340 0.004 0.000 0.275 118 L C 0.468 177.332 176.870 -0.010 0.000 1.036 118 L CA -0.701 54.066 54.840 -0.121 0.000 0.807 118 L CB 1.695 43.732 42.059 -0.037 0.000 1.231 118 L HN 0.577 nan 8.230 nan 0.000 0.438 119 E N 1.264 121.461 120.200 -0.005 0.000 2.371 119 E HA 0.071 4.423 4.350 0.004 0.000 0.257 119 E C 0.934 177.488 176.600 -0.076 0.000 1.134 119 E CA -0.284 56.145 56.400 0.048 0.000 0.919 119 E CB 1.753 31.470 29.700 0.027 0.000 1.025 119 E HN 0.556 nan 8.360 nan 0.000 0.438 120 I N 1.340 121.837 120.570 -0.122 0.000 2.264 120 I HA -0.285 3.887 4.170 0.004 0.000 0.248 120 I C 1.966 177.960 176.117 -0.205 0.000 1.111 120 I CA 1.512 62.559 61.300 -0.423 0.000 1.382 120 I CB -0.042 37.771 38.000 -0.311 0.000 1.060 120 I HN 0.635 nan 8.210 nan 0.000 0.418 121 A N 0.319 123.093 122.820 -0.076 0.000 1.969 121 A HA -0.219 4.104 4.320 0.004 0.000 0.218 121 A C 2.099 179.668 177.584 -0.025 0.000 1.169 121 A CA 1.664 53.683 52.037 -0.029 0.000 0.635 121 A CB -0.571 18.424 19.000 -0.007 0.000 0.810 121 A HN 0.589 nan 8.150 nan 0.000 0.445 122 E N -0.333 119.841 120.200 -0.043 0.000 2.106 122 E HA -0.102 4.251 4.350 0.004 0.000 0.192 122 E C 1.925 178.507 176.600 -0.031 0.000 0.984 122 E CA 1.117 57.504 56.400 -0.022 0.000 0.806 122 E CB -0.237 29.450 29.700 -0.022 0.000 0.750 122 E HN 0.410 nan 8.360 nan 0.000 0.458 123 V N 1.449 121.283 119.914 -0.133 0.000 2.343 123 V HA -0.270 3.852 4.120 0.004 0.000 0.247 123 V C 2.325 178.400 176.094 -0.031 0.000 1.051 123 V CA 1.926 64.117 62.300 -0.182 0.000 1.036 123 V CB -0.633 30.831 31.823 -0.598 0.000 0.654 123 V HN 0.320 nan 8.190 nan 0.000 0.451 124 A N 0.309 123.147 122.820 0.029 0.000 2.015 124 A HA -0.005 4.317 4.320 0.004 0.000 0.219 124 A C 2.306 179.947 177.584 0.094 0.000 1.163 124 A CA 1.592 53.680 52.037 0.085 0.000 0.646 124 A CB -0.885 18.118 19.000 0.004 0.000 0.806 124 A HN 0.545 nan 8.150 nan 0.000 0.448 125 G N -0.635 108.230 108.800 0.110 0.000 2.572 125 G HA2 -0.100 3.862 3.960 0.004 0.000 0.216 125 G HA3 -0.100 3.862 3.960 0.004 0.000 0.216 125 G C 1.495 176.504 174.900 0.182 0.000 1.133 125 G CA 0.676 45.892 45.100 0.193 0.000 0.791 125 G HN 0.541 nan 8.290 nan 0.000 0.538 126 K N -0.425 120.047 120.400 0.119 0.000 2.209 126 K HA -0.066 4.256 4.320 0.004 0.000 0.204 126 K C 1.945 178.579 176.600 0.058 0.000 1.048 126 K CA 0.720 57.062 56.287 0.092 0.000 0.940 126 K CB -0.245 32.315 32.500 0.100 0.000 0.729 126 K HN 0.372 nan 8.250 nan 0.000 0.451 127 F N 0.386 120.248 119.950 -0.146 0.000 2.171 127 F HA -0.175 4.354 4.527 0.004 0.000 0.300 127 F C 1.225 176.779 175.800 -0.410 0.000 1.090 127 F CA 1.409 59.204 58.000 -0.341 0.000 1.293 127 F CB 0.036 38.683 39.000 -0.588 0.000 1.013 127 F HN -0.099 nan 8.300 nan 0.000 0.486 128 F N 0.433 120.449 119.950 0.110 0.000 2.765 128 F HA 0.243 4.772 4.527 0.004 0.000 0.302 128 F C 0.748 176.532 175.800 -0.027 0.000 1.111 128 F CA 0.099 58.110 58.000 0.019 0.000 1.359 128 F CB -0.862 38.188 39.000 0.082 0.000 1.097 128 F HN -0.032 nan 8.300 nan 0.000 0.577 129 Q N 0.000 119.850 119.800 0.083 0.000 2.315 129 Q HA 0.000 4.342 4.340 0.004 0.000 0.214 129 Q CA 0.000 55.824 55.803 0.036 0.000 1.022 129 Q CB 0.000 28.735 28.738 -0.006 0.000 1.108 129 Q HN 0.000 nan 8.270 nan 0.000 0.481