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 1lib_1_A DATA FIRST_RESID 1 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDLVT DATA SEQUENCE IRSESTFKNT EISFKLGVEF DEITADDRKV KSIITLDGGA LVQVQKWDGK DATA SEQUENCE STTIKRKRDG DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 1 C C 0.000 175.151 174.990 0.268 0.000 1.270 1 C CA 0.000 59.155 59.018 0.228 0.000 1.963 1 C CB 0.000 27.843 27.740 0.172 0.000 2.134 2 D N 1.219 121.712 120.400 0.154 0.000 2.133 2 D HA -0.087 4.553 4.640 -0.000 0.000 0.195 2 D C 1.834 178.186 176.300 0.087 0.000 0.997 2 D CA 1.864 55.925 54.000 0.102 0.000 0.840 2 D CB -0.155 40.679 40.800 0.056 0.000 0.947 2 D HN 0.633 nan 8.370 nan 0.000 0.452 3 A N -0.544 122.286 122.820 0.016 0.000 2.125 3 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 3 A C 1.459 178.938 177.584 -0.175 0.000 1.156 3 A CA 0.838 52.796 52.037 -0.131 0.000 0.671 3 A CB -0.617 18.198 19.000 -0.309 0.000 0.794 3 A HN 0.209 nan 8.150 nan 0.000 0.459 4 F N -0.907 119.128 119.950 0.142 0.000 2.698 4 F HA 0.162 4.689 4.527 -0.000 0.000 0.295 4 F C 0.904 176.904 175.800 0.333 0.000 1.124 4 F CA -0.109 57.997 58.000 0.177 0.000 1.426 4 F CB -0.004 39.021 39.000 0.042 0.000 1.120 4 F HN -0.171 nan 8.300 nan 0.000 0.583 5 V N 0.830 120.959 119.914 0.357 0.000 2.655 5 V HA 0.505 4.625 4.120 -0.000 0.000 0.300 5 V C 0.659 176.872 176.094 0.198 0.000 1.044 5 V CA 0.649 63.098 62.300 0.250 0.000 1.095 5 V CB 0.217 32.115 31.823 0.126 0.000 0.952 5 V HN 0.478 nan 8.190 nan 0.000 0.485 6 G N 3.993 112.869 108.800 0.125 0.000 2.357 6 G HA2 0.183 4.143 3.960 -0.000 0.000 0.289 6 G HA3 0.183 4.143 3.960 -0.000 0.000 0.289 6 G C -0.748 174.065 174.900 -0.144 0.000 1.302 6 G CA -0.431 44.595 45.100 -0.123 0.000 0.936 6 G HN 0.643 nan 8.290 nan 0.000 0.513 7 T N 0.532 114.894 114.554 -0.320 0.000 2.797 7 T HA 0.635 4.985 4.350 -0.000 0.000 0.279 7 T C -1.161 173.348 174.700 -0.319 0.000 0.991 7 T CA 0.094 62.098 62.100 -0.160 0.000 0.979 7 T CB 1.020 69.835 68.868 -0.088 0.000 0.943 7 T HN 0.484 nan 8.240 nan 0.000 0.444 8 W N 2.727 124.055 121.300 0.047 0.000 2.736 8 W HA 0.560 5.220 4.660 -0.000 0.000 0.335 8 W C -0.179 176.476 176.519 0.226 0.000 1.059 8 W CA -1.048 56.364 57.345 0.113 0.000 1.226 8 W CB 1.381 30.869 29.460 0.047 0.000 1.416 8 W HN 0.492 nan 8.180 nan 0.000 0.505 9 K N 2.041 122.711 120.400 0.450 0.000 2.316 9 K HA 0.739 5.059 4.320 -0.000 0.000 0.251 9 K C -1.172 175.530 176.600 0.171 0.000 0.934 9 K CA -1.182 55.278 56.287 0.288 0.000 0.802 9 K CB 2.307 34.884 32.500 0.128 0.000 1.171 9 K HN 0.441 nan 8.250 nan 0.000 0.426 10 L N 3.335 124.511 121.223 -0.078 0.000 2.410 10 L HA 0.034 4.373 4.340 -0.000 0.000 0.273 10 L C 0.298 177.013 176.870 -0.258 0.000 1.144 10 L CA 0.391 54.920 54.840 -0.518 0.000 0.863 10 L CB 1.233 42.996 42.059 -0.493 0.000 1.140 10 L HN 0.758 nan 8.230 nan 0.000 0.463 11 V N 2.781 122.540 119.914 -0.259 0.000 2.788 11 V HA 0.266 4.386 4.120 -0.000 0.000 0.241 11 V C 0.624 176.636 176.094 -0.135 0.000 1.083 11 V CA 1.110 63.332 62.300 -0.130 0.000 1.103 11 V CB 0.425 32.210 31.823 -0.064 0.000 0.800 11 V HN 0.948 nan 8.190 nan 0.000 0.476 12 S N -1.508 114.088 115.700 -0.173 0.000 2.596 12 S HA 0.696 5.165 4.470 -0.000 0.000 0.270 12 S C -0.799 173.711 174.600 -0.149 0.000 1.155 12 S CA -0.421 57.704 58.200 -0.124 0.000 0.827 12 S CB 2.229 65.386 63.200 -0.072 0.000 1.130 12 S HN 0.162 nan 8.310 nan 0.000 0.467 13 S N 0.179 115.822 115.700 -0.095 0.000 2.548 13 S HA 0.604 5.074 4.470 -0.000 0.000 0.276 13 S C -1.811 172.786 174.600 -0.004 0.000 1.129 13 S CA -0.437 57.718 58.200 -0.076 0.000 0.931 13 S CB 1.485 64.627 63.200 -0.098 0.000 1.068 13 S HN 0.858 nan 8.310 nan 0.000 0.480 14 E N 3.301 123.516 120.200 0.025 0.000 2.224 14 E HA 0.338 4.688 4.350 -0.000 0.000 0.265 14 E C -0.660 175.995 176.600 0.091 0.000 0.878 14 E CA -0.444 55.984 56.400 0.047 0.000 0.759 14 E CB 0.613 30.329 29.700 0.027 0.000 1.164 14 E HN 0.779 nan 8.360 nan 0.000 0.414 15 N N 3.029 121.791 118.700 0.104 0.000 2.741 15 N HA -0.241 4.499 4.740 -0.000 0.000 0.251 15 N C 0.242 175.865 175.510 0.188 0.000 1.112 15 N CA 1.070 54.193 53.050 0.120 0.000 0.750 15 N CB -1.769 36.779 38.487 0.101 0.000 1.119 15 N HN 0.549 nan 8.380 nan 0.000 0.561 16 F N 1.250 121.231 119.950 0.053 0.000 2.186 16 F HA -0.035 4.492 4.527 -0.000 0.000 0.299 16 F C 2.092 177.965 175.800 0.121 0.000 1.090 16 F CA 1.743 59.795 58.000 0.087 0.000 1.307 16 F CB -0.180 38.845 39.000 0.042 0.000 1.019 16 F HN 0.094 nan 8.300 nan 0.000 0.489 17 D N -0.242 120.141 120.400 -0.027 0.000 2.144 17 D HA -0.189 4.451 4.640 -0.000 0.000 0.200 17 D C 1.801 178.049 176.300 -0.087 0.000 0.978 17 D CA 1.612 55.537 54.000 -0.125 0.000 0.833 17 D CB -0.120 40.661 40.800 -0.031 0.000 0.961 17 D HN 0.206 nan 8.370 nan 0.000 0.470 18 D N -0.744 119.655 120.400 -0.001 0.000 2.144 18 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 18 D C 1.690 178.005 176.300 0.025 0.000 0.984 18 D CA 0.711 54.722 54.000 0.019 0.000 0.834 18 D CB -0.414 40.418 40.800 0.054 0.000 0.955 18 D HN 0.386 nan 8.370 nan 0.000 0.465 19 Y N 1.193 121.449 120.300 -0.074 0.000 2.145 19 Y HA -0.161 4.389 4.550 -0.000 0.000 0.286 19 Y C 2.389 178.213 175.900 -0.127 0.000 1.145 19 Y CA 1.478 59.538 58.100 -0.067 0.000 1.148 19 Y CB -0.288 38.160 38.460 -0.021 0.000 0.981 19 Y HN -0.158 nan 8.280 nan 0.000 0.507 20 M N 0.018 119.445 119.600 -0.288 0.000 2.213 20 M HA -0.230 4.250 4.480 -0.000 0.000 0.263 20 M C 2.044 178.194 176.300 -0.250 0.000 1.062 20 M CA 1.767 56.848 55.300 -0.365 0.000 1.105 20 M CB -0.293 32.070 32.600 -0.395 0.000 1.385 20 M HN 0.212 nan 8.290 nan 0.000 0.417 21 K N 0.091 120.390 120.400 -0.168 0.000 2.026 21 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 21 K C 1.897 178.437 176.600 -0.101 0.000 1.048 21 K CA 1.434 57.663 56.287 -0.096 0.000 0.929 21 K CB -0.162 32.310 32.500 -0.048 0.000 0.713 21 K HN 0.130 nan 8.250 nan 0.000 0.439 22 E N 0.600 120.721 120.200 -0.131 0.000 2.153 22 E HA -0.114 4.235 4.350 -0.000 0.000 0.194 22 E C 1.611 178.136 176.600 -0.125 0.000 0.988 22 E CA 0.623 56.955 56.400 -0.112 0.000 0.811 22 E CB 0.125 29.764 29.700 -0.102 0.000 0.746 22 E HN -0.016 nan 8.360 nan 0.000 0.466 23 V N -0.763 119.009 119.914 -0.237 0.000 3.217 23 V HA 0.033 4.153 4.120 -0.000 0.000 0.264 23 V C 1.379 177.470 176.094 -0.005 0.000 1.135 23 V CA 1.032 63.257 62.300 -0.126 0.000 1.142 23 V CB -0.380 31.220 31.823 -0.373 0.000 0.754 23 V HN 0.527 nan 8.190 nan 0.000 0.484 24 G N 0.193 108.966 108.800 -0.044 0.000 2.142 24 G HA2 -0.198 3.761 3.960 -0.000 0.000 0.225 24 G HA3 -0.198 3.761 3.960 -0.000 0.000 0.225 24 G C 0.044 174.932 174.900 -0.020 0.000 1.015 24 G CA 0.058 45.156 45.100 -0.005 0.000 0.716 24 G HN 0.381 nan 8.290 nan 0.000 0.508 25 V N 0.677 120.553 119.914 -0.064 0.000 2.614 25 V HA 0.619 4.739 4.120 -0.000 0.000 0.291 25 V C 1.550 177.628 176.094 -0.027 0.000 1.049 25 V CA 0.206 62.473 62.300 -0.056 0.000 1.038 25 V CB 1.313 33.076 31.823 -0.099 0.000 0.980 25 V HN 0.749 nan 8.190 nan 0.000 0.481 26 G N 1.937 110.738 108.800 0.000 0.000 2.569 26 G HA2 0.215 4.175 3.960 -0.000 0.000 0.249 26 G HA3 0.215 4.175 3.960 -0.000 0.000 0.249 26 G C 0.387 175.314 174.900 0.045 0.000 1.216 26 G CA -0.204 44.920 45.100 0.040 0.000 0.845 26 G HN 0.653 nan 8.290 nan 0.000 0.568 27 F N 2.234 122.161 119.950 -0.038 0.000 2.063 27 F HA -0.251 4.276 4.527 -0.000 0.000 0.298 27 F C 2.678 178.446 175.800 -0.052 0.000 1.109 27 F CA 2.644 60.618 58.000 -0.043 0.000 1.212 27 F CB -0.372 38.609 39.000 -0.032 0.000 0.973 27 F HN 0.420 nan 8.300 nan 0.000 0.480 28 A N -0.816 121.972 122.820 -0.053 0.000 1.877 28 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 28 A C 2.188 179.631 177.584 -0.235 0.000 1.186 28 A CA 2.384 54.322 52.037 -0.165 0.000 0.620 28 A CB -1.459 17.529 19.000 -0.021 0.000 0.822 28 A HN 0.475 nan 8.150 nan 0.000 0.443 29 T N -0.337 114.126 114.554 -0.153 0.000 2.821 29 T HA -0.112 4.238 4.350 -0.000 0.000 0.267 29 T C 2.015 176.572 174.700 -0.238 0.000 1.046 29 T CA 1.343 63.335 62.100 -0.180 0.000 1.139 29 T CB -0.234 68.625 68.868 -0.014 0.000 0.871 29 T HN 0.486 nan 8.240 nan 0.000 0.454 30 R N 0.903 121.271 120.500 -0.219 0.000 2.081 30 R HA -0.031 4.308 4.340 -0.000 0.000 0.235 30 R C 2.486 178.620 176.300 -0.278 0.000 1.131 30 R CA 0.904 56.866 56.100 -0.230 0.000 0.960 30 R CB -0.111 30.058 30.300 -0.220 0.000 0.856 30 R HN 0.219 nan 8.270 nan 0.000 0.436 31 K N 0.447 120.604 120.400 -0.406 0.000 2.025 31 K HA -0.072 4.247 4.320 -0.000 0.000 0.207 31 K C 2.209 178.625 176.600 -0.307 0.000 1.049 31 K CA 1.117 57.172 56.287 -0.386 0.000 0.933 31 K CB -0.551 31.637 32.500 -0.519 0.000 0.714 31 K HN 0.074 nan 8.250 nan 0.000 0.438 32 V N 1.486 121.157 119.914 -0.404 0.000 2.343 32 V HA -0.200 3.920 4.120 -0.000 0.000 0.247 32 V C 2.522 178.354 176.094 -0.437 0.000 1.051 32 V CA 1.925 63.914 62.300 -0.518 0.000 1.036 32 V CB -1.121 30.080 31.823 -1.038 0.000 0.654 32 V HN 0.232 nan 8.190 nan 0.000 0.451 33 A N 1.075 123.671 122.820 -0.373 0.000 1.902 33 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 33 A C 2.401 180.042 177.584 0.096 0.000 1.181 33 A CA 1.954 53.967 52.037 -0.040 0.000 0.623 33 A CB -1.276 17.784 19.000 0.100 0.000 0.818 33 A HN 0.550 nan 8.150 nan 0.000 0.443 34 G N -1.075 107.755 108.800 0.050 0.000 2.471 34 G HA2 -0.103 3.856 3.960 -0.000 0.000 0.219 34 G HA3 -0.103 3.856 3.960 -0.000 0.000 0.219 34 G C 1.537 176.452 174.900 0.025 0.000 1.125 34 G CA 1.045 46.204 45.100 0.099 0.000 0.775 34 G HN 0.491 nan 8.290 nan 0.000 0.548 35 M N 0.430 120.011 119.600 -0.032 0.000 2.394 35 M HA 0.223 4.703 4.480 -0.000 0.000 0.266 35 M C 2.937 179.235 176.300 -0.004 0.000 1.098 35 M CA 0.813 56.095 55.300 -0.029 0.000 1.149 35 M CB 0.129 32.694 32.600 -0.059 0.000 1.369 35 M HN 0.247 nan 8.290 nan 0.000 0.450 36 A N 0.663 123.491 122.820 0.013 0.000 1.933 36 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 36 A C 1.035 178.652 177.584 0.054 0.000 1.175 36 A CA 1.150 53.224 52.037 0.061 0.000 0.628 36 A CB -0.491 18.592 19.000 0.138 0.000 0.814 36 A HN 0.502 nan 8.150 nan 0.000 0.444 37 K N -0.720 119.698 120.400 0.030 0.000 3.730 37 K HA -0.131 4.189 4.320 -0.000 0.000 0.276 37 K C -2.382 174.245 176.600 0.045 0.000 0.904 37 K CA 0.457 56.744 56.287 0.000 0.000 0.741 37 K CB -1.592 30.896 32.500 -0.020 0.000 1.542 37 K HN 0.563 nan 8.250 nan 0.000 0.446 38 P HA -0.050 nan 4.420 nan 0.000 0.269 38 P C -0.249 177.162 177.300 0.186 0.000 1.209 38 P CA 0.167 63.340 63.100 0.122 0.000 0.776 38 P CB 0.589 32.365 31.700 0.126 0.000 0.876 39 N N 1.038 119.837 118.700 0.165 0.000 2.424 39 N HA 0.328 5.067 4.740 -0.000 0.000 0.257 39 N C -0.083 175.535 175.510 0.180 0.000 1.250 39 N CA -0.430 52.745 53.050 0.207 0.000 0.946 39 N CB 0.456 39.026 38.487 0.137 0.000 1.175 39 N HN 0.454 nan 8.380 nan 0.000 0.477 40 M N 2.287 121.985 119.600 0.162 0.000 2.259 40 M HA 0.452 4.932 4.480 -0.000 0.000 0.304 40 M C -1.733 174.666 176.300 0.165 0.000 1.019 40 M CA -0.497 54.834 55.300 0.051 0.000 0.922 40 M CB 1.179 33.641 32.600 -0.229 0.000 1.600 40 M HN 0.423 nan 8.290 nan 0.000 0.433 41 I N 6.141 126.783 120.570 0.120 0.000 2.389 41 I HA 0.466 4.636 4.170 -0.000 0.000 0.288 41 I C -0.914 175.275 176.117 0.120 0.000 0.999 41 I CA -0.558 60.819 61.300 0.127 0.000 1.129 41 I CB 1.708 39.747 38.000 0.064 0.000 1.288 41 I HN 0.648 nan 8.210 nan 0.000 0.444 42 I N 5.528 126.199 120.570 0.169 0.000 2.474 42 I HA 0.484 4.653 4.170 -0.000 0.000 0.294 42 I C -0.190 175.982 176.117 0.091 0.000 1.005 42 I CA -0.237 61.140 61.300 0.128 0.000 1.113 42 I CB 2.137 40.257 38.000 0.201 0.000 1.289 42 I HN 0.641 nan 8.210 nan 0.000 0.436 43 S N 4.781 120.494 115.700 0.022 0.000 2.588 43 S HA 0.836 5.305 4.470 -0.000 0.000 0.275 43 S C -1.135 173.435 174.600 -0.050 0.000 1.130 43 S CA -0.738 57.462 58.200 -0.001 0.000 0.855 43 S CB 2.343 65.534 63.200 -0.014 0.000 1.116 43 S HN 0.263 nan 8.310 nan 0.000 0.472 44 V N 1.434 121.320 119.914 -0.047 0.000 2.709 44 V HA 0.631 4.750 4.120 -0.000 0.000 0.308 44 V C -0.745 175.308 176.094 -0.069 0.000 1.062 44 V CA -0.669 61.583 62.300 -0.079 0.000 0.901 44 V CB 1.693 33.488 31.823 -0.047 0.000 1.003 44 V HN 1.045 nan 8.190 nan 0.000 0.425 45 N N 2.662 121.309 118.700 -0.089 0.000 2.581 45 N HA 0.533 5.273 4.740 -0.000 0.000 0.279 45 N C 0.364 175.831 175.510 -0.071 0.000 1.124 45 N CA 0.484 53.493 53.050 -0.068 0.000 0.833 45 N CB 1.456 39.902 38.487 -0.068 0.000 1.338 45 N HN 1.093 nan 8.380 nan 0.000 0.533 46 G N 2.819 111.588 108.800 -0.053 0.000 2.543 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.286 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.286 46 G C -0.034 174.831 174.900 -0.058 0.000 1.153 46 G CA 0.450 45.522 45.100 -0.047 0.000 0.968 46 G HN 0.652 nan 8.290 nan 0.000 0.544 47 D N 0.629 120.990 120.400 -0.064 0.000 2.368 47 D HA 0.294 4.934 4.640 -0.000 0.000 0.218 47 D C 0.028 176.256 176.300 -0.121 0.000 1.112 47 D CA -0.009 53.949 54.000 -0.070 0.000 0.834 47 D CB 0.647 41.421 40.800 -0.044 0.000 0.953 47 D HN 0.040 nan 8.370 nan 0.000 0.505 48 L N 1.540 122.669 121.223 -0.157 0.000 2.282 48 L HA 0.274 4.614 4.340 -0.000 0.000 0.288 48 L C -0.266 176.397 176.870 -0.345 0.000 1.033 48 L CA -0.852 53.836 54.840 -0.254 0.000 0.807 48 L CB 1.848 43.786 42.059 -0.201 0.000 1.209 48 L HN -0.286 nan 8.230 nan 0.000 0.423 49 V N 2.979 122.518 119.914 -0.625 0.000 2.483 49 V HA 0.593 4.713 4.120 -0.000 0.000 0.295 49 V C 0.166 175.790 176.094 -0.783 0.000 1.035 49 V CA -0.555 61.333 62.300 -0.687 0.000 0.896 49 V CB 1.820 33.125 31.823 -0.863 0.000 0.986 49 V HN 0.790 nan 8.190 nan 0.000 0.447 50 T N 5.940 120.268 114.554 -0.377 0.000 2.807 50 T HA 0.676 5.026 4.350 -0.000 0.000 0.279 50 T C -0.429 174.230 174.700 -0.067 0.000 0.993 50 T CA -0.165 61.807 62.100 -0.213 0.000 0.970 50 T CB 1.018 69.811 68.868 -0.126 0.000 0.950 50 T HN 0.410 nan 8.240 nan 0.000 0.441 51 I N 3.146 123.747 120.570 0.052 0.000 2.410 51 I HA 0.482 4.652 4.170 -0.000 0.000 0.286 51 I C 0.065 176.221 176.117 0.065 0.000 1.009 51 I CA -0.773 60.577 61.300 0.084 0.000 1.111 51 I CB 1.611 39.696 38.000 0.143 0.000 1.262 51 I HN 0.315 nan 8.210 nan 0.000 0.443 52 R N 4.335 124.861 120.500 0.044 0.000 2.589 52 R HA 0.662 5.001 4.340 -0.000 0.000 0.293 52 R C -1.037 175.287 176.300 0.039 0.000 0.963 52 R CA -0.323 55.800 56.100 0.038 0.000 0.905 52 R CB 2.026 32.343 30.300 0.029 0.000 1.144 52 R HN 0.603 nan 8.270 nan 0.000 0.459 53 S N 2.289 118.013 115.700 0.039 0.000 2.500 53 S HA 0.392 4.861 4.470 -0.000 0.000 0.301 53 S C -1.394 173.236 174.600 0.050 0.000 1.092 53 S CA -0.675 57.555 58.200 0.050 0.000 1.030 53 S CB 1.274 64.505 63.200 0.052 0.000 1.031 53 S HN 0.684 nan 8.310 nan 0.000 0.483 54 E N 1.873 122.111 120.200 0.063 0.000 2.256 54 E HA 0.608 4.958 4.350 -0.000 0.000 0.268 54 E C -1.065 175.577 176.600 0.070 0.000 0.877 54 E CA -0.736 55.696 56.400 0.053 0.000 0.757 54 E CB 2.075 31.802 29.700 0.046 0.000 1.183 54 E HN 0.656 nan 8.360 nan 0.000 0.418 55 S N -0.023 115.717 115.700 0.067 0.000 2.688 55 S HA 0.285 4.754 4.470 -0.000 0.000 0.275 55 S C 0.887 175.537 174.600 0.083 0.000 1.175 55 S CA -0.150 58.104 58.200 0.090 0.000 0.818 55 S CB 1.054 64.337 63.200 0.138 0.000 1.157 55 S HN 0.496 nan 8.310 nan 0.000 0.482 56 T N -0.528 114.086 114.554 0.100 0.000 2.821 56 T HA -0.035 4.314 4.350 -0.000 0.000 0.267 56 T C 1.527 176.313 174.700 0.143 0.000 1.046 56 T CA 1.457 63.615 62.100 0.097 0.000 1.139 56 T CB -0.755 68.165 68.868 0.087 0.000 0.871 56 T HN 0.562 nan 8.240 nan 0.000 0.454 57 F N 2.484 122.446 119.950 0.020 0.000 2.022 57 F HA 0.323 4.849 4.527 -0.000 0.000 0.293 57 F C 0.691 176.503 175.800 0.020 0.000 1.142 57 F CA 0.499 58.510 58.000 0.019 0.000 1.177 57 F CB -0.099 38.914 39.000 0.022 0.000 0.982 57 F HN 0.028 nan 8.300 nan 0.000 0.473 58 K N 0.399 120.686 120.400 -0.187 0.000 2.527 58 K HA 0.266 4.586 4.320 -0.000 0.000 0.260 58 K C -1.587 174.949 176.600 -0.107 0.000 0.937 58 K CA -0.946 55.145 56.287 -0.327 0.000 0.826 58 K CB 1.848 33.996 32.500 -0.586 0.000 1.359 58 K HN -0.023 nan 8.250 nan 0.000 0.434 59 N N 1.215 119.862 118.700 -0.089 0.000 2.399 59 N HA 0.390 5.129 4.740 -0.000 0.000 0.295 59 N C -0.857 174.630 175.510 -0.038 0.000 1.048 59 N CA -0.317 52.713 53.050 -0.033 0.000 0.886 59 N CB 1.886 40.361 38.487 -0.019 0.000 1.185 59 N HN 0.636 nan 8.380 nan 0.000 0.487 60 T N -2.058 112.491 114.554 -0.008 0.000 2.916 60 T HA 0.706 5.056 4.350 -0.000 0.000 0.292 60 T C -0.709 174.004 174.700 0.021 0.000 1.055 60 T CA -0.856 61.244 62.100 0.001 0.000 1.009 60 T CB 2.463 71.338 68.868 0.012 0.000 1.118 60 T HN 0.451 nan 8.240 nan 0.000 0.497 61 E N 0.898 121.118 120.200 0.033 0.000 2.347 61 E HA 0.533 4.882 4.350 -0.000 0.000 0.285 61 E C -1.482 175.162 176.600 0.073 0.000 0.925 61 E CA -0.961 55.465 56.400 0.044 0.000 0.779 61 E CB 1.620 31.334 29.700 0.022 0.000 1.233 61 E HN 0.867 nan 8.360 nan 0.000 0.414 62 I N -0.017 120.618 120.570 0.108 0.000 2.608 62 I HA 0.708 4.878 4.170 -0.000 0.000 0.295 62 I C -0.760 175.414 176.117 0.095 0.000 1.049 62 I CA -0.750 60.646 61.300 0.160 0.000 1.063 62 I CB 2.352 40.533 38.000 0.302 0.000 1.248 62 I HN 0.217 nan 8.210 nan 0.000 0.424 63 S N 4.896 120.579 115.700 -0.029 0.000 2.521 63 S HA 0.878 5.348 4.470 -0.000 0.000 0.295 63 S C -0.891 173.523 174.600 -0.311 0.000 1.098 63 S CA -0.548 57.527 58.200 -0.208 0.000 0.999 63 S CB 1.519 64.616 63.200 -0.172 0.000 1.034 63 S HN 0.653 nan 8.310 nan 0.000 0.483 64 F N -0.175 119.519 119.950 -0.427 0.000 2.713 64 F HA 0.675 5.202 4.527 -0.000 0.000 0.311 64 F C -1.042 174.596 175.800 -0.271 0.000 1.141 64 F CA -1.261 56.408 58.000 -0.551 0.000 0.939 64 F CB 1.198 39.618 39.000 -0.966 0.000 1.325 64 F HN 0.395 nan 8.300 nan 0.000 0.453 65 K N 2.041 122.436 120.400 -0.008 0.000 2.159 65 K HA 0.618 4.938 4.320 -0.000 0.000 0.266 65 K C -1.106 175.609 176.600 0.191 0.000 0.975 65 K CA -0.717 55.581 56.287 0.018 0.000 0.865 65 K CB 1.309 33.814 32.500 0.008 0.000 1.087 65 K HN 0.852 nan 8.250 nan 0.000 0.446 66 L N 3.616 124.943 121.223 0.173 0.000 2.477 66 L HA 0.103 4.443 4.340 -0.000 0.000 0.272 66 L C 1.259 178.201 176.870 0.119 0.000 1.157 66 L CA 1.093 56.047 54.840 0.189 0.000 0.889 66 L CB 0.532 42.668 42.059 0.128 0.000 1.158 66 L HN 1.167 nan 8.230 nan 0.000 0.473 67 G N 2.494 111.364 108.800 0.115 0.000 2.176 67 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.232 67 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.232 67 G C -0.088 174.869 174.900 0.095 0.000 0.986 67 G CA -0.207 44.943 45.100 0.083 0.000 0.643 67 G HN 0.402 nan 8.290 nan 0.000 0.522 68 V N 1.570 121.565 119.914 0.135 0.000 2.370 68 V HA 0.492 4.612 4.120 -0.000 0.000 0.283 68 V C 0.609 176.837 176.094 0.223 0.000 1.023 68 V CA -0.723 61.662 62.300 0.141 0.000 0.857 68 V CB 1.690 33.587 31.823 0.122 0.000 0.985 68 V HN 0.431 nan 8.190 nan 0.000 0.443 69 E N 4.446 124.741 120.200 0.159 0.000 2.392 69 E HA 0.354 4.703 4.350 -0.000 0.000 0.264 69 E C -1.093 175.640 176.600 0.222 0.000 1.024 69 E CA -0.139 56.339 56.400 0.131 0.000 0.903 69 E CB 0.615 30.338 29.700 0.038 0.000 0.963 69 E HN 0.559 nan 8.360 nan 0.000 0.432 70 F N 0.760 120.717 119.950 0.012 0.000 2.685 70 F HA 0.437 4.964 4.527 -0.000 0.000 0.315 70 F C -1.022 174.786 175.800 0.014 0.000 1.126 70 F CA -1.429 56.586 58.000 0.024 0.000 0.950 70 F CB 0.811 39.840 39.000 0.048 0.000 1.360 70 F HN 0.137 nan 8.300 nan 0.000 0.469 71 D N 1.561 122.009 120.400 0.080 0.000 2.264 71 D HA 0.229 4.869 4.640 -0.000 0.000 0.250 71 D C -0.950 175.372 176.300 0.037 0.000 1.113 71 D CA 0.150 54.142 54.000 -0.014 0.000 0.871 71 D CB 1.967 42.795 40.800 0.047 0.000 1.167 71 D HN 0.759 nan 8.370 nan 0.000 0.447 72 E N 2.237 122.387 120.200 -0.083 0.000 2.272 72 E HA 0.431 4.781 4.350 -0.000 0.000 0.269 72 E C -1.217 175.363 176.600 -0.034 0.000 0.877 72 E CA -0.702 55.692 56.400 -0.011 0.000 0.755 72 E CB 1.547 31.183 29.700 -0.107 0.000 1.192 72 E HN 0.330 nan 8.360 nan 0.000 0.422 73 I N 3.879 124.444 120.570 -0.007 0.000 2.355 73 I HA 0.196 4.366 4.170 -0.000 0.000 0.288 73 I C 0.566 176.656 176.117 -0.044 0.000 0.999 73 I CA -0.554 60.725 61.300 -0.036 0.000 1.163 73 I CB 1.688 39.676 38.000 -0.021 0.000 1.316 73 I HN 0.594 nan 8.210 nan 0.000 0.454 74 T N 2.430 116.935 114.554 -0.082 0.000 2.788 74 T HA 0.334 4.684 4.350 -0.000 0.000 0.287 74 T C 1.355 176.030 174.700 -0.041 0.000 1.007 74 T CA -0.132 61.927 62.100 -0.068 0.000 1.005 74 T CB 1.532 70.323 68.868 -0.128 0.000 1.012 74 T HN 0.620 nan 8.240 nan 0.000 0.530 75 A N 1.125 123.944 122.820 -0.001 0.000 1.940 75 A HA -0.105 4.215 4.320 -0.000 0.000 0.219 75 A C 1.905 179.519 177.584 0.049 0.000 1.176 75 A CA 1.717 53.762 52.037 0.014 0.000 0.631 75 A CB -0.921 18.143 19.000 0.108 0.000 0.814 75 A HN 0.991 nan 8.150 nan 0.000 0.446 76 D N -1.314 119.117 120.400 0.051 0.000 2.325 76 D HA 0.001 4.641 4.640 -0.000 0.000 0.234 76 D C -0.725 175.571 176.300 -0.008 0.000 1.122 76 D CA 0.580 54.612 54.000 0.053 0.000 0.850 76 D CB -0.459 40.347 40.800 0.010 0.000 0.921 76 D HN 0.414 nan 8.370 nan 0.000 0.513 77 D N 0.554 120.934 120.400 -0.033 0.000 2.800 77 D HA -0.158 4.482 4.640 -0.000 0.000 0.232 77 D C -0.172 176.083 176.300 -0.075 0.000 1.137 77 D CA 0.497 54.469 54.000 -0.046 0.000 0.718 77 D CB -1.247 39.543 40.800 -0.016 0.000 1.084 77 D HN 0.499 nan 8.370 nan 0.000 0.432 78 R N 0.468 120.881 120.500 -0.145 0.000 2.500 78 R HA 0.429 4.769 4.340 -0.000 0.000 0.275 78 R C 0.622 176.830 176.300 -0.153 0.000 1.051 78 R CA -0.378 55.597 56.100 -0.208 0.000 1.088 78 R CB 1.331 31.335 30.300 -0.492 0.000 1.063 78 R HN -0.060 nan 8.270 nan 0.000 0.511 79 K N 2.346 122.694 120.400 -0.086 0.000 2.293 79 K HA 0.315 4.635 4.320 -0.000 0.000 0.267 79 K C -0.869 175.715 176.600 -0.026 0.000 1.010 79 K CA -0.582 55.677 56.287 -0.046 0.000 0.875 79 K CB 1.069 33.565 32.500 -0.006 0.000 1.106 79 K HN 0.446 nan 8.250 nan 0.000 0.450 80 V N 0.228 120.105 119.914 -0.062 0.000 3.074 80 V HA 0.644 4.763 4.120 -0.000 0.000 0.314 80 V C -1.184 174.858 176.094 -0.086 0.000 1.117 80 V CA -1.123 61.163 62.300 -0.024 0.000 1.014 80 V CB 1.939 33.703 31.823 -0.098 0.000 1.057 80 V HN 0.507 nan 8.190 nan 0.000 0.438 81 K N 1.833 122.195 120.400 -0.064 0.000 2.213 81 K HA 0.681 5.000 4.320 -0.000 0.000 0.270 81 K C -0.616 175.832 176.600 -0.254 0.000 1.002 81 K CA -0.057 56.135 56.287 -0.158 0.000 0.868 81 K CB 1.630 34.085 32.500 -0.075 0.000 1.093 81 K HN 0.868 nan 8.250 nan 0.000 0.454 82 S N 2.400 117.767 115.700 -0.554 0.000 2.532 82 S HA 0.620 5.090 4.470 -0.000 0.000 0.301 82 S C -0.599 173.710 174.600 -0.485 0.000 1.083 82 S CA -0.775 57.063 58.200 -0.604 0.000 1.025 82 S CB 1.569 64.212 63.200 -0.929 0.000 1.056 82 S HN 0.588 nan 8.310 nan 0.000 0.494 83 I N 2.767 123.214 120.570 -0.204 0.000 2.569 83 I HA 0.559 4.729 4.170 -0.000 0.000 0.290 83 I C -1.820 174.271 176.117 -0.043 0.000 1.088 83 I CA -0.834 60.447 61.300 -0.032 0.000 1.047 83 I CB 0.930 38.923 38.000 -0.011 0.000 1.237 83 I HN 0.595 nan 8.210 nan 0.000 0.421 84 I N 6.612 127.166 120.570 -0.025 0.000 2.436 84 I HA 0.446 4.616 4.170 -0.000 0.000 0.289 84 I C -0.255 175.861 176.117 -0.002 0.000 1.010 84 I CA -0.411 60.825 61.300 -0.107 0.000 1.098 84 I CB 2.200 39.966 38.000 -0.390 0.000 1.266 84 I HN 0.552 nan 8.210 nan 0.000 0.434 85 T N 3.129 117.680 114.554 -0.006 0.000 2.930 85 T HA 0.652 5.001 4.350 -0.000 0.000 0.290 85 T C -0.845 173.861 174.700 0.011 0.000 1.052 85 T CA -0.827 61.285 62.100 0.022 0.000 1.017 85 T CB 2.263 71.142 68.868 0.018 0.000 1.137 85 T HN 0.289 nan 8.240 nan 0.000 0.511 86 L N 1.840 123.079 121.223 0.027 0.000 2.276 86 L HA 0.577 4.917 4.340 -0.000 0.000 0.286 86 L C -1.350 175.541 176.870 0.035 0.000 1.024 86 L CA -0.090 54.768 54.840 0.030 0.000 0.826 86 L CB 0.428 42.516 42.059 0.049 0.000 1.211 86 L HN 0.675 nan 8.230 nan 0.000 0.422 87 D N 4.558 124.978 120.400 0.034 0.000 2.686 87 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 87 D C 0.616 176.942 176.300 0.042 0.000 1.260 87 D CA 0.280 54.299 54.000 0.033 0.000 0.910 87 D CB 1.932 42.745 40.800 0.021 0.000 1.323 87 D HN 0.784 nan 8.370 nan 0.000 0.561 88 G N 1.719 110.544 108.800 0.042 0.000 2.225 88 G HA2 -0.155 3.804 3.960 -0.000 0.000 0.267 88 G HA3 -0.155 3.804 3.960 -0.000 0.000 0.267 88 G C 1.057 175.993 174.900 0.060 0.000 1.024 88 G CA 0.642 45.767 45.100 0.043 0.000 0.784 88 G HN 1.282 nan 8.290 nan 0.000 0.507 89 G N -2.382 106.467 108.800 0.082 0.000 2.162 89 G HA2 0.202 4.161 3.960 -0.000 0.000 0.260 89 G HA3 0.202 4.161 3.960 -0.000 0.000 0.260 89 G C 0.621 175.648 174.900 0.212 0.000 0.976 89 G CA 1.270 46.445 45.100 0.125 0.000 0.655 89 G HN 2.355 nan 8.290 nan 0.000 0.533 90 A N -0.349 122.566 122.820 0.158 0.000 2.337 90 A HA 0.847 5.167 4.320 -0.000 0.000 0.331 90 A C 0.060 177.657 177.584 0.023 0.000 1.137 90 A CA -0.676 51.459 52.037 0.163 0.000 0.807 90 A CB 1.091 20.144 19.000 0.087 0.000 1.250 90 A HN 0.716 nan 8.150 nan 0.000 0.468 91 L N 2.018 123.153 121.223 -0.145 0.000 2.281 91 L HA 0.400 4.739 4.340 -0.000 0.000 0.285 91 L C -0.795 176.000 176.870 -0.125 0.000 1.074 91 L CA -0.487 54.226 54.840 -0.211 0.000 0.817 91 L CB 1.204 43.007 42.059 -0.427 0.000 1.168 91 L HN 0.410 nan 8.230 nan 0.000 0.434 92 V N 4.021 123.888 119.914 -0.078 0.000 2.384 92 V HA 0.313 4.433 4.120 -0.000 0.000 0.287 92 V C -0.135 175.916 176.094 -0.072 0.000 1.020 92 V CA -0.560 61.705 62.300 -0.058 0.000 0.850 92 V CB 1.542 33.349 31.823 -0.026 0.000 0.987 92 V HN 0.758 nan 8.190 nan 0.000 0.436 93 Q N 3.834 123.585 119.800 -0.081 0.000 2.316 93 Q HA 0.714 5.054 4.340 -0.000 0.000 0.264 93 Q C -1.720 174.249 176.000 -0.051 0.000 0.987 93 Q CA -0.477 55.269 55.803 -0.095 0.000 0.852 93 Q CB 2.212 30.874 28.738 -0.126 0.000 1.287 93 Q HN 0.571 nan 8.270 nan 0.000 0.448 94 V N 4.206 124.090 119.914 -0.051 0.000 2.448 94 V HA 0.363 4.483 4.120 -0.000 0.000 0.295 94 V C -0.722 175.357 176.094 -0.025 0.000 1.025 94 V CA -0.646 61.646 62.300 -0.013 0.000 0.859 94 V CB 1.772 33.591 31.823 -0.007 0.000 0.988 94 V HN 0.835 nan 8.190 nan 0.000 0.431 95 Q N 3.780 123.606 119.800 0.044 0.000 2.333 95 Q HA 0.603 4.943 4.340 -0.000 0.000 0.267 95 Q C -1.113 175.033 176.000 0.243 0.000 1.012 95 Q CA -0.699 55.142 55.803 0.063 0.000 0.824 95 Q CB 2.832 31.590 28.738 0.033 0.000 1.290 95 Q HN 0.591 nan 8.270 nan 0.000 0.449 96 K N 2.417 122.948 120.400 0.218 0.000 2.345 96 K HA 0.636 4.955 4.320 -0.000 0.000 0.255 96 K C -1.505 175.294 176.600 0.331 0.000 0.934 96 K CA -0.654 55.760 56.287 0.211 0.000 0.801 96 K CB 1.635 34.162 32.500 0.046 0.000 1.137 96 K HN 0.611 nan 8.250 nan 0.000 0.424 97 W N 0.655 121.925 121.300 -0.049 0.000 3.571 97 W HA 0.295 4.955 4.660 -0.000 0.000 0.294 97 W C -1.301 175.196 176.519 -0.036 0.000 1.257 97 W CA -0.915 56.404 57.345 -0.044 0.000 1.206 97 W CB 0.540 29.974 29.460 -0.044 0.000 1.325 97 W HN 0.537 nan 8.180 nan 0.000 0.546 98 D N 2.261 122.564 120.400 -0.162 0.000 2.737 98 D HA -0.133 4.506 4.640 -0.000 0.000 0.233 98 D C 1.447 177.567 176.300 -0.299 0.000 1.155 98 D CA 2.741 56.610 54.000 -0.218 0.000 0.667 98 D CB -1.439 39.235 40.800 -0.211 0.000 1.060 98 D HN 1.770 nan 8.370 nan 0.000 0.427 99 G N -1.195 107.448 108.800 -0.262 0.000 2.162 99 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 99 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 99 G C 0.350 175.053 174.900 -0.329 0.000 0.976 99 G CA 0.898 45.858 45.100 -0.234 0.000 0.655 99 G HN 0.558 nan 8.290 nan 0.000 0.533 100 K N 0.002 120.055 120.400 -0.579 0.000 2.211 100 K HA 0.778 5.098 4.320 -0.000 0.000 0.237 100 K C 0.141 176.392 176.600 -0.582 0.000 1.002 100 K CA -0.061 55.814 56.287 -0.686 0.000 0.885 100 K CB 1.861 33.663 32.500 -1.162 0.000 1.136 100 K HN 0.536 nan 8.250 nan 0.000 0.448 101 S N -0.742 114.765 115.700 -0.322 0.000 2.556 101 S HA 0.549 5.019 4.470 -0.000 0.000 0.271 101 S C -1.078 173.614 174.600 0.154 0.000 1.135 101 S CA -0.770 57.419 58.200 -0.018 0.000 0.858 101 S CB 2.052 65.245 63.200 -0.011 0.000 1.114 101 S HN 0.515 nan 8.310 nan 0.000 0.468 102 T N 0.832 115.563 114.554 0.296 0.000 2.903 102 T HA 0.712 5.062 4.350 -0.000 0.000 0.299 102 T C -1.246 173.562 174.700 0.181 0.000 1.093 102 T CA -0.257 62.007 62.100 0.274 0.000 1.002 102 T CB 1.839 70.942 68.868 0.393 0.000 1.127 102 T HN 0.786 nan 8.240 nan 0.000 0.488 103 T N 4.013 118.651 114.554 0.140 0.000 2.797 103 T HA 0.657 5.007 4.350 -0.000 0.000 0.279 103 T C -0.504 174.221 174.700 0.041 0.000 0.991 103 T CA -0.407 61.734 62.100 0.069 0.000 0.979 103 T CB 0.575 69.470 68.868 0.045 0.000 0.943 103 T HN 0.491 nan 8.240 nan 0.000 0.444 104 I N 2.828 123.398 120.570 -0.000 0.000 2.418 104 I HA 0.442 4.612 4.170 -0.000 0.000 0.287 104 I C -0.059 176.025 176.117 -0.056 0.000 1.008 104 I CA -0.718 60.557 61.300 -0.042 0.000 1.104 104 I CB 1.753 39.727 38.000 -0.044 0.000 1.264 104 I HN 0.305 nan 8.210 nan 0.000 0.438 105 K N 6.353 126.719 120.400 -0.056 0.000 2.274 105 K HA 0.600 4.920 4.320 -0.000 0.000 0.262 105 K C -0.860 175.704 176.600 -0.060 0.000 0.961 105 K CA -0.673 55.584 56.287 -0.050 0.000 0.833 105 K CB 1.172 33.658 32.500 -0.024 0.000 1.102 105 K HN 0.497 nan 8.250 nan 0.000 0.436 106 R N 3.682 124.133 120.500 -0.081 0.000 2.393 106 R HA 0.328 4.668 4.340 -0.000 0.000 0.315 106 R C -0.939 175.415 176.300 0.089 0.000 0.952 106 R CA -0.841 55.218 56.100 -0.069 0.000 0.842 106 R CB 1.540 31.721 30.300 -0.199 0.000 1.163 106 R HN 0.622 nan 8.270 nan 0.000 0.450 107 K N 1.730 122.215 120.400 0.141 0.000 2.512 107 K HA 0.512 4.832 4.320 -0.000 0.000 0.263 107 K C -0.719 175.905 176.600 0.040 0.000 0.966 107 K CA -1.232 55.167 56.287 0.186 0.000 0.851 107 K CB 1.865 34.415 32.500 0.083 0.000 1.395 107 K HN 0.121 nan 8.250 nan 0.000 0.440 108 R N 1.156 121.610 120.500 -0.077 0.000 2.410 108 R HA 0.277 4.617 4.340 -0.000 0.000 0.288 108 R C -0.896 175.363 176.300 -0.068 0.000 1.051 108 R CA -0.339 55.661 56.100 -0.167 0.000 1.021 108 R CB 0.469 30.604 30.300 -0.275 0.000 1.032 108 R HN 0.809 nan 8.270 nan 0.000 0.481 109 D N 1.083 121.457 120.400 -0.044 0.000 2.386 109 D HA 0.318 4.958 4.640 -0.000 0.000 0.247 109 D C 0.616 176.917 176.300 0.002 0.000 1.336 109 D CA 0.505 54.497 54.000 -0.014 0.000 0.976 109 D CB 0.941 41.739 40.800 -0.004 0.000 1.257 109 D HN 0.648 nan 8.370 nan 0.000 0.570 110 G N 4.827 113.629 108.800 0.003 0.000 2.556 110 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.283 110 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.283 110 G C 0.598 175.518 174.900 0.033 0.000 1.177 110 G CA 0.660 45.769 45.100 0.016 0.000 0.978 110 G HN 0.597 nan 8.290 nan 0.000 0.554 111 D N 1.012 121.446 120.400 0.057 0.000 2.339 111 D HA 0.221 4.861 4.640 -0.000 0.000 0.217 111 D C 0.771 177.188 176.300 0.195 0.000 1.050 111 D CA 0.555 54.615 54.000 0.099 0.000 0.856 111 D CB 0.191 41.034 40.800 0.073 0.000 0.922 111 D HN 0.393 nan 8.370 nan 0.000 0.518 112 K N 0.378 120.868 120.400 0.149 0.000 2.139 112 K HA 0.482 4.801 4.320 -0.000 0.000 0.243 112 K C -0.427 176.174 176.600 0.002 0.000 0.983 112 K CA -0.920 55.470 56.287 0.172 0.000 0.890 112 K CB 2.095 34.653 32.500 0.096 0.000 1.090 112 K HN 0.081 nan 8.250 nan 0.000 0.445 113 L N 1.392 122.526 121.223 -0.150 0.000 2.313 113 L HA 0.375 4.715 4.340 -0.000 0.000 0.283 113 L C -1.166 175.647 176.870 -0.095 0.000 1.013 113 L CA -0.930 53.664 54.840 -0.409 0.000 0.816 113 L CB 1.526 42.939 42.059 -1.077 0.000 1.236 113 L HN 0.163 nan 8.230 nan 0.000 0.419 114 V N 5.508 125.389 119.914 -0.055 0.000 2.417 114 V HA 0.402 4.522 4.120 -0.000 0.000 0.291 114 V C -0.218 175.875 176.094 -0.002 0.000 1.024 114 V CA -0.598 61.709 62.300 0.011 0.000 0.861 114 V CB 1.952 33.777 31.823 0.003 0.000 0.985 114 V HN 0.457 nan 8.190 nan 0.000 0.436 115 V N 4.485 124.417 119.914 0.030 0.000 2.384 115 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 115 V C -0.070 176.006 176.094 -0.031 0.000 1.020 115 V CA -0.511 61.779 62.300 -0.016 0.000 0.850 115 V CB 1.576 33.397 31.823 -0.003 0.000 0.987 115 V HN 0.961 nan 8.190 nan 0.000 0.436 116 E N 3.773 123.943 120.200 -0.050 0.000 2.176 116 E HA 0.547 4.897 4.350 -0.000 0.000 0.267 116 E C -1.526 175.009 176.600 -0.109 0.000 0.893 116 E CA -0.444 55.918 56.400 -0.062 0.000 0.761 116 E CB 1.554 31.235 29.700 -0.032 0.000 1.133 116 E HN 0.750 nan 8.360 nan 0.000 0.409 117 C N 3.957 123.135 119.300 -0.204 0.000 2.408 117 C HA 0.628 5.088 4.460 -0.000 0.000 0.321 117 C C -0.592 174.263 174.990 -0.226 0.000 1.245 117 C CA -0.746 58.054 59.018 -0.364 0.000 1.523 117 C CB 0.777 27.925 27.740 -0.986 0.000 2.178 117 C HN 0.505 nan 8.230 nan 0.000 0.488 118 V N 4.170 124.112 119.914 0.047 0.000 2.531 118 V HA 0.688 4.808 4.120 -0.000 0.000 0.301 118 V C -0.436 175.857 176.094 0.332 0.000 1.034 118 V CA -0.311 62.094 62.300 0.175 0.000 0.865 118 V CB 1.665 33.545 31.823 0.096 0.000 0.995 118 V HN 0.859 nan 8.190 nan 0.000 0.424 119 M N 6.138 125.939 119.600 0.334 0.000 2.124 119 M HA 0.441 4.921 4.480 -0.000 0.000 0.280 119 M C -0.216 176.150 176.300 0.110 0.000 0.954 119 M CA -0.917 54.505 55.300 0.204 0.000 0.958 119 M CB 1.117 33.754 32.600 0.062 0.000 1.611 119 M HN 0.744 nan 8.290 nan 0.000 0.449 120 K N 3.489 123.932 120.400 0.071 0.000 3.777 120 K HA -0.205 4.114 4.320 -0.000 0.000 0.276 120 K C 0.615 177.242 176.600 0.044 0.000 0.877 120 K CA 1.117 57.428 56.287 0.039 0.000 0.724 120 K CB -2.677 29.831 32.500 0.013 0.000 1.589 120 K HN 1.781 nan 8.250 nan 0.000 0.444 121 G N -0.991 107.842 108.800 0.055 0.000 2.245 121 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.264 121 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.264 121 G C 0.228 175.166 174.900 0.064 0.000 0.985 121 G CA 0.112 45.242 45.100 0.050 0.000 0.625 121 G HN 0.610 nan 8.290 nan 0.000 0.536 122 V N 2.520 122.487 119.914 0.089 0.000 2.432 122 V HA 0.600 4.720 4.120 -0.000 0.000 0.271 122 V C 0.746 176.933 176.094 0.155 0.000 1.046 122 V CA 0.437 62.804 62.300 0.112 0.000 0.945 122 V CB 1.226 33.120 31.823 0.117 0.000 0.992 122 V HN 0.717 nan 8.190 nan 0.000 0.471 123 T N 1.430 116.051 114.554 0.111 0.000 2.807 123 T HA 0.610 4.960 4.350 -0.000 0.000 0.279 123 T C -0.306 174.434 174.700 0.067 0.000 0.993 123 T CA -0.631 61.518 62.100 0.081 0.000 0.970 123 T CB 1.667 70.563 68.868 0.047 0.000 0.950 123 T HN 0.577 nan 8.240 nan 0.000 0.441 124 S N 1.914 117.624 115.700 0.016 0.000 2.501 124 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 124 S C -0.587 174.007 174.600 -0.009 0.000 1.096 124 S CA -0.521 57.702 58.200 0.038 0.000 1.063 124 S CB 0.999 64.252 63.200 0.089 0.000 1.042 124 S HN 0.840 nan 8.310 nan 0.000 0.494 125 T N 4.447 119.006 114.554 0.009 0.000 2.812 125 T HA 0.533 4.882 4.350 -0.000 0.000 0.282 125 T C -0.689 173.992 174.700 -0.032 0.000 0.990 125 T CA -0.614 61.479 62.100 -0.013 0.000 0.960 125 T CB 1.056 69.921 68.868 -0.005 0.000 0.948 125 T HN 0.599 nan 8.240 nan 0.000 0.438 126 R N 1.583 122.056 120.500 -0.044 0.000 2.534 126 R HA 0.730 5.070 4.340 -0.000 0.000 0.301 126 R C -1.147 175.123 176.300 -0.050 0.000 0.961 126 R CA -0.647 55.391 56.100 -0.102 0.000 0.871 126 R CB 1.892 32.112 30.300 -0.133 0.000 1.170 126 R HN 0.394 nan 8.270 nan 0.000 0.446 127 V N 4.031 123.857 119.914 -0.147 0.000 2.459 127 V HA 0.466 4.586 4.120 -0.000 0.000 0.295 127 V C -1.051 174.951 176.094 -0.154 0.000 1.029 127 V CA -0.745 61.525 62.300 -0.049 0.000 0.874 127 V CB 1.282 33.083 31.823 -0.036 0.000 0.985 127 V HN 0.600 nan 8.190 nan 0.000 0.438 128 Y N 2.456 122.763 120.300 0.011 0.000 2.485 128 Y HA 0.630 5.179 4.550 -0.001 0.000 0.345 128 Y C 0.361 176.410 175.900 0.249 0.000 0.998 128 Y CA -0.988 57.180 58.100 0.113 0.000 1.059 128 Y CB 1.861 40.399 38.460 0.130 0.000 1.234 128 Y HN 0.757 nan 8.280 nan 0.000 0.461 129 E N 1.328 121.784 120.200 0.428 0.000 2.320 129 E HA 0.598 4.948 4.350 -0.000 0.000 0.264 129 E C -1.107 175.675 176.600 0.303 0.000 0.923 129 E CA -1.319 55.307 56.400 0.376 0.000 0.796 129 E CB 1.643 31.442 29.700 0.165 0.000 1.262 129 E HN 0.503 nan 8.360 nan 0.000 0.428 130 R N 0.572 121.073 120.500 0.002 0.000 2.537 130 R HA 0.321 4.661 4.340 -0.000 0.000 0.280 130 R C 0.140 176.345 176.300 -0.158 0.000 1.058 130 R CA 0.133 56.021 56.100 -0.355 0.000 1.057 130 R CB 0.828 30.838 30.300 -0.483 0.000 0.973 130 R HN 0.642 nan 8.270 nan 0.000 0.438 131 A N 0.000 122.717 122.820 -0.172 0.000 2.254 131 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 131 A CA 0.000 51.987 52.037 -0.083 0.000 0.836 131 A CB 0.000 18.967 19.000 -0.055 0.000 0.831 131 A HN 0.000 nan 8.150 nan 0.000 0.486