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 3eyt_1_B DATA FIRST_RESID 0 DATA SEQUENCE AXKAPELQIQ QWFNSATDLT LADLRGKVIV IEAFQXLCPG CVXHGIPLAQ DATA SEQUENCE KVRAAFPEDK VAVLGLHTVF EHHEAXTPIS LKAFLHEYRI KFPVGVDQPG DATA SEQUENCE DGAXPRTXAA YQXRGTPSLL LIDKAGDLRA HHFGDVSELL LGAEIATLLG DATA SEQUENCE EAAP 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.571 177.584 -0.022 0.000 1.274 0 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 0 A CB 0.000 18.993 19.000 -0.012 0.000 0.831 3 A N 5.101 127.904 122.820 -0.028 0.000 2.454 3 A HA 0.411 4.732 4.320 0.001 0.000 0.260 3 A C -2.313 175.211 177.584 -0.100 0.000 1.106 3 A CA -0.918 51.094 52.037 -0.042 0.000 0.780 3 A CB -0.293 18.785 19.000 0.130 0.000 1.044 3 A HN 0.339 nan 8.150 nan 0.000 0.498 4 P HA 0.083 nan 4.420 nan 0.000 0.267 4 P C -0.227 177.094 177.300 0.035 0.000 1.200 4 P CA 0.060 63.023 63.100 -0.227 0.000 0.772 4 P CB 0.377 31.804 31.700 -0.454 0.000 0.855 5 E N 1.496 121.729 120.200 0.054 0.000 2.413 5 E HA 0.044 4.395 4.350 0.001 0.000 0.263 5 E C 0.045 176.747 176.600 0.168 0.000 1.015 5 E CA -0.282 56.184 56.400 0.111 0.000 0.916 5 E CB 0.207 29.951 29.700 0.073 0.000 0.947 5 E HN 0.362 nan 8.360 nan 0.000 0.440 6 L N 2.727 124.062 121.223 0.187 0.000 2.490 6 L HA -0.033 4.307 4.340 0.001 0.000 0.274 6 L C 0.492 177.433 176.870 0.119 0.000 1.201 6 L CA 0.568 55.509 54.840 0.168 0.000 0.869 6 L CB -0.068 42.114 42.059 0.206 0.000 1.123 6 L HN 0.429 nan 8.230 nan 0.000 0.484 7 Q N 4.264 124.106 119.800 0.070 0.000 2.456 7 Q HA 0.476 4.816 4.340 0.001 0.000 0.252 7 Q C -1.075 174.909 176.000 -0.026 0.000 1.042 7 Q CA -0.467 55.357 55.803 0.035 0.000 0.766 7 Q CB 1.940 30.698 28.738 0.033 0.000 1.196 7 Q HN 0.405 nan 8.270 nan 0.000 0.504 8 I N 2.037 122.577 120.570 -0.050 0.000 2.378 8 I HA 0.108 4.279 4.170 0.001 0.000 0.291 8 I C 1.042 177.075 176.117 -0.140 0.000 0.992 8 I CA -0.131 61.048 61.300 -0.202 0.000 1.154 8 I CB 1.771 39.490 38.000 -0.468 0.000 1.315 8 I HN 0.696 nan 8.210 nan 0.000 0.448 9 Q N 4.587 124.302 119.800 -0.141 0.000 2.096 9 Q HA -0.002 4.339 4.340 0.001 0.000 0.197 9 Q C 0.275 176.220 176.000 -0.091 0.000 0.964 9 Q CA 1.159 56.915 55.803 -0.078 0.000 0.838 9 Q CB 0.782 29.491 28.738 -0.047 0.000 0.906 9 Q HN 0.717 nan 8.270 nan 0.000 0.444 10 Q N -0.865 118.834 119.800 -0.169 0.000 2.320 10 Q HA 0.253 4.594 4.340 0.001 0.000 0.272 10 Q C -2.171 173.663 176.000 -0.276 0.000 1.023 10 Q CA -0.584 55.112 55.803 -0.177 0.000 0.855 10 Q CB 1.141 29.774 28.738 -0.176 0.000 1.367 10 Q HN 0.197 nan 8.270 nan 0.000 0.406 11 W N 3.207 124.410 121.300 -0.162 0.000 2.469 11 W HA 0.569 5.230 4.660 0.001 0.000 0.320 11 W C -0.739 175.613 176.519 -0.279 0.000 1.086 11 W CA -0.332 56.959 57.345 -0.090 0.000 1.211 11 W CB 0.982 30.428 29.460 -0.022 0.000 1.298 11 W HN 0.485 nan 8.180 nan 0.000 0.525 12 F N 2.459 122.618 119.950 0.349 0.000 2.483 12 F HA 0.268 4.795 4.527 0.001 0.000 0.329 12 F C 0.678 176.627 175.800 0.249 0.000 1.064 12 F CA -0.978 57.164 58.000 0.237 0.000 0.986 12 F CB 1.031 40.127 39.000 0.159 0.000 1.218 12 F HN 0.326 nan 8.300 nan 0.000 0.484 13 N N 0.794 119.701 118.700 0.345 0.000 2.716 13 N HA -0.236 4.505 4.740 0.001 0.000 0.250 13 N C -0.778 174.829 175.510 0.162 0.000 1.033 13 N CA 0.965 54.143 53.050 0.212 0.000 0.727 13 N CB -1.088 37.505 38.487 0.177 0.000 0.950 13 N HN 0.464 nan 8.380 nan 0.000 0.541 14 S N -2.090 113.682 115.700 0.120 0.000 2.603 14 S HA 0.692 5.162 4.470 0.001 0.000 0.274 14 S C 0.779 175.363 174.600 -0.027 0.000 1.168 14 S CA 0.037 58.238 58.200 0.002 0.000 0.963 14 S CB 1.610 64.735 63.200 -0.124 0.000 1.078 14 S HN 0.307 nan 8.310 nan 0.000 0.477 15 A N 3.168 125.960 122.820 -0.047 0.000 1.930 15 A HA 0.196 4.516 4.320 0.001 0.000 0.217 15 A C 1.289 178.833 177.584 -0.066 0.000 1.175 15 A CA 1.822 53.836 52.037 -0.039 0.000 0.627 15 A CB -0.864 18.117 19.000 -0.031 0.000 0.815 15 A HN 1.148 nan 8.150 nan 0.000 0.443 16 T N -2.961 111.514 114.554 -0.132 0.000 2.942 16 T HA 0.502 4.853 4.350 0.001 0.000 0.289 16 T C -1.064 173.455 174.700 -0.301 0.000 1.044 16 T CA -0.787 61.219 62.100 -0.157 0.000 1.023 16 T CB 1.398 70.179 68.868 -0.144 0.000 1.123 16 T HN 0.009 nan 8.240 nan 0.000 0.512 17 D N 2.135 122.420 120.400 -0.192 0.000 2.455 17 D HA 0.237 4.877 4.640 0.001 0.000 0.234 17 D C 0.216 176.353 176.300 -0.272 0.000 1.224 17 D CA 0.022 53.910 54.000 -0.187 0.000 0.999 17 D CB -0.155 40.719 40.800 0.123 0.000 1.072 17 D HN 0.452 nan 8.370 nan 0.000 0.514 18 L N 1.930 122.706 121.223 -0.744 0.000 2.490 18 L HA 0.059 4.399 4.340 0.001 0.000 0.274 18 L C 1.360 178.212 176.870 -0.030 0.000 1.201 18 L CA 0.376 54.938 54.840 -0.462 0.000 0.869 18 L CB 0.315 41.896 42.059 -0.796 0.000 1.123 18 L HN 0.316 nan 8.230 nan 0.000 0.484 19 T N -0.320 114.242 114.554 0.014 0.000 2.930 19 T HA 0.444 4.794 4.350 0.001 0.000 0.290 19 T C 1.114 175.861 174.700 0.077 0.000 1.052 19 T CA -0.992 61.170 62.100 0.103 0.000 1.017 19 T CB 1.291 70.207 68.868 0.079 0.000 1.137 19 T HN 0.423 nan 8.240 nan 0.000 0.511 20 L N 0.857 122.141 121.223 0.102 0.000 2.083 20 L HA 0.009 4.350 4.340 0.001 0.000 0.209 20 L C 3.204 180.102 176.870 0.047 0.000 1.083 20 L CA 1.570 56.457 54.840 0.079 0.000 0.752 20 L CB -1.023 41.095 42.059 0.098 0.000 0.899 20 L HN 0.940 nan 8.230 nan 0.000 0.433 21 A N 0.085 122.931 122.820 0.042 0.000 1.940 21 A HA -0.239 4.082 4.320 0.001 0.000 0.219 21 A C 1.895 179.486 177.584 0.013 0.000 1.176 21 A CA 1.944 53.996 52.037 0.025 0.000 0.631 21 A CB -0.513 18.502 19.000 0.024 0.000 0.814 21 A HN 0.378 nan 8.150 nan 0.000 0.446 22 D N -0.013 120.391 120.400 0.006 0.000 2.182 22 D HA -0.123 4.518 4.640 0.001 0.000 0.201 22 D C 1.420 177.713 176.300 -0.012 0.000 0.986 22 D CA 1.101 55.094 54.000 -0.012 0.000 0.847 22 D CB -0.223 40.554 40.800 -0.038 0.000 0.942 22 D HN 0.502 nan 8.370 nan 0.000 0.467 23 L N 0.312 121.534 121.223 -0.002 0.000 2.628 23 L HA 0.121 4.462 4.340 0.001 0.000 0.229 23 L C 0.662 177.534 176.870 0.004 0.000 1.137 23 L CA -0.341 54.498 54.840 -0.001 0.000 0.909 23 L CB 0.231 42.292 42.059 0.004 0.000 1.137 23 L HN -0.236 nan 8.230 nan 0.000 0.470 24 R N 1.080 121.584 120.500 0.007 0.000 2.583 24 R HA 0.098 4.439 4.340 0.001 0.000 0.274 24 R C 1.214 177.515 176.300 0.003 0.000 0.998 24 R CA 1.113 57.217 56.100 0.007 0.000 1.081 24 R CB 0.149 30.453 30.300 0.007 0.000 0.940 24 R HN 0.398 nan 8.270 nan 0.000 0.413 25 G N 2.026 110.827 108.800 0.002 0.000 2.234 25 G HA2 -0.290 3.670 3.960 0.001 0.000 0.235 25 G HA3 -0.290 3.670 3.960 0.001 0.000 0.235 25 G C 0.015 174.913 174.900 -0.002 0.000 0.997 25 G CA 0.159 45.260 45.100 0.001 0.000 0.623 25 G HN 0.492 nan 8.290 nan 0.000 0.514 26 K N 0.234 120.631 120.400 -0.005 0.000 2.118 26 K HA 0.664 4.984 4.320 0.001 0.000 0.254 26 K C 0.214 176.802 176.600 -0.021 0.000 0.961 26 K CA -0.817 55.464 56.287 -0.011 0.000 0.876 26 K CB 2.583 35.077 32.500 -0.010 0.000 1.077 26 K HN 0.023 nan 8.250 nan 0.000 0.440 27 V N 3.504 123.394 119.914 -0.041 0.000 2.614 27 V HA 0.194 4.315 4.120 0.001 0.000 0.291 27 V C 0.055 176.112 176.094 -0.062 0.000 1.049 27 V CA -0.172 62.090 62.300 -0.062 0.000 1.038 27 V CB 0.435 32.192 31.823 -0.109 0.000 0.980 27 V HN 0.537 nan 8.190 nan 0.000 0.481 28 I N 4.930 125.472 120.570 -0.047 0.000 2.406 28 I HA 0.438 4.609 4.170 0.001 0.000 0.290 28 I C -0.619 175.468 176.117 -0.050 0.000 0.999 28 I CA -0.663 60.616 61.300 -0.035 0.000 1.124 28 I CB 2.009 40.009 38.000 -0.000 0.000 1.289 28 I HN 0.248 nan 8.210 nan 0.000 0.441 29 V N 7.468 127.342 119.914 -0.068 0.000 2.357 29 V HA 0.454 4.574 4.120 0.001 0.000 0.284 29 V C -0.023 176.031 176.094 -0.066 0.000 1.018 29 V CA -0.401 61.855 62.300 -0.074 0.000 0.841 29 V CB 1.605 33.366 31.823 -0.104 0.000 0.991 29 V HN 0.479 nan 8.190 nan 0.000 0.437 30 I N 3.957 124.497 120.570 -0.049 0.000 2.362 30 I HA 0.418 4.589 4.170 0.001 0.000 0.289 30 I C -0.172 175.945 176.117 0.001 0.000 0.994 30 I CA -0.563 60.720 61.300 -0.029 0.000 1.158 30 I CB 1.867 39.820 38.000 -0.077 0.000 1.315 30 I HN 0.577 nan 8.210 nan 0.000 0.451 31 E N 6.279 126.519 120.200 0.066 0.000 2.081 31 E HA 0.531 4.882 4.350 0.001 0.000 0.281 31 E C -0.786 175.988 176.600 0.290 0.000 0.986 31 E CA -0.466 56.023 56.400 0.149 0.000 0.796 31 E CB 1.223 31.000 29.700 0.127 0.000 1.085 31 E HN 0.629 nan 8.360 nan 0.000 0.398 32 A N 5.456 128.408 122.820 0.220 0.000 2.260 32 A HA 0.629 4.950 4.320 0.001 0.000 0.308 32 A C -0.884 176.896 177.584 0.327 0.000 1.254 32 A CA -0.575 51.589 52.037 0.211 0.000 0.874 32 A CB -0.375 18.654 19.000 0.048 0.000 1.153 32 A HN 0.640 nan 8.150 nan 0.000 0.527 33 F N 0.166 120.194 119.950 0.130 0.000 2.662 33 F HA 0.763 5.290 4.527 0.001 0.000 0.312 33 F C -0.541 175.329 175.800 0.118 0.000 1.113 33 F CA -0.953 57.130 58.000 0.138 0.000 0.951 33 F CB 1.138 40.224 39.000 0.143 0.000 1.344 33 F HN 0.514 nan 8.300 nan 0.000 0.462 37 C N 2.361 121.641 119.300 -0.033 0.000 2.303 37 C HA 0.390 4.851 4.460 0.001 0.000 0.341 37 C C -0.559 174.456 174.990 0.041 0.000 1.244 37 C CA -1.170 57.861 59.018 0.021 0.000 1.765 37 C CB 0.638 28.417 27.740 0.064 0.000 2.379 37 C HN 0.119 nan 8.230 nan 0.000 0.530 38 P HA -0.013 nan 4.420 nan 0.000 0.216 38 P C 1.608 178.935 177.300 0.046 0.000 1.150 38 P CA 1.898 65.019 63.100 0.035 0.000 0.837 38 P CB 0.017 31.737 31.700 0.034 0.000 0.786 39 G N -0.940 107.914 108.800 0.091 0.000 2.432 39 G HA2 -0.265 3.695 3.960 0.001 0.000 0.219 39 G HA3 -0.265 3.695 3.960 0.001 0.000 0.219 39 G C 1.533 176.520 174.900 0.145 0.000 1.135 39 G CA 0.807 46.002 45.100 0.157 0.000 0.767 39 G HN 0.250 nan 8.290 nan 0.000 0.550 40 C N -0.222 119.157 119.300 0.132 0.000 2.446 40 C HA 0.167 4.628 4.460 0.001 0.000 0.277 40 C C 1.997 177.030 174.990 0.071 0.000 1.275 40 C CA -0.534 58.572 59.018 0.147 0.000 1.727 40 C CB -0.850 27.031 27.740 0.234 0.000 2.010 40 C HN 0.196 nan 8.230 nan 0.000 0.486 44 G N 2.016 110.920 108.800 0.174 0.000 2.453 44 G HA2 -0.133 3.827 3.960 0.001 0.000 0.215 44 G HA3 -0.133 3.827 3.960 0.001 0.000 0.215 44 G C 1.668 176.618 174.900 0.083 0.000 1.201 44 G CA 1.380 46.560 45.100 0.133 0.000 0.784 44 G HN 0.228 nan 8.290 nan 0.000 0.545 45 I N 1.616 122.206 120.570 0.034 0.000 2.179 45 I HA -0.103 4.068 4.170 0.001 0.000 0.242 45 I C -0.165 175.989 176.117 0.061 0.000 1.088 45 I CA 1.043 62.342 61.300 -0.002 0.000 1.357 45 I CB -0.725 37.203 38.000 -0.120 0.000 1.051 45 I HN 0.163 nan 8.210 nan 0.000 0.409 46 P HA -0.198 nan 4.420 nan 0.000 0.216 46 P C 1.804 179.146 177.300 0.070 0.000 1.150 46 P CA 1.162 64.297 63.100 0.059 0.000 0.837 46 P CB 0.020 31.746 31.700 0.044 0.000 0.786 47 L N -0.119 121.148 121.223 0.074 0.000 2.012 47 L HA -0.144 4.196 4.340 0.001 0.000 0.210 47 L C 2.227 179.125 176.870 0.046 0.000 1.073 47 L CA 2.215 57.093 54.840 0.063 0.000 0.748 47 L CB -1.588 40.510 42.059 0.065 0.000 0.891 47 L HN -0.109 nan 8.230 nan 0.000 0.431 48 A N -1.236 121.603 122.820 0.032 0.000 1.902 48 A HA -0.272 4.049 4.320 0.001 0.000 0.217 48 A C 2.192 179.750 177.584 -0.043 0.000 1.181 48 A CA 1.869 53.867 52.037 -0.064 0.000 0.623 48 A CB -0.610 18.312 19.000 -0.129 0.000 0.818 48 A HN 0.676 nan 8.150 nan 0.000 0.443 49 Q N -0.463 119.409 119.800 0.121 0.000 2.124 49 Q HA -0.180 4.161 4.340 0.001 0.000 0.202 49 Q C 2.071 178.125 176.000 0.090 0.000 0.977 49 Q CA 1.708 57.612 55.803 0.169 0.000 0.850 49 Q CB -0.181 28.659 28.738 0.170 0.000 0.901 49 Q HN 0.648 nan 8.270 nan 0.000 0.429 50 K N -0.104 120.336 120.400 0.068 0.000 2.097 50 K HA -0.116 4.205 4.320 0.001 0.000 0.206 50 K C 2.076 178.720 176.600 0.074 0.000 1.049 50 K CA 1.187 57.507 56.287 0.055 0.000 0.933 50 K CB -0.021 32.509 32.500 0.050 0.000 0.717 50 K HN 0.026 nan 8.250 nan 0.000 0.442 51 V N 1.243 121.213 119.914 0.093 0.000 2.295 51 V HA -0.249 3.871 4.120 0.001 0.000 0.246 51 V C 2.343 178.546 176.094 0.180 0.000 1.049 51 V CA 1.839 64.248 62.300 0.182 0.000 1.024 51 V CB -0.445 31.433 31.823 0.092 0.000 0.648 51 V HN 0.257 nan 8.190 nan 0.000 0.447 52 R N 1.185 121.722 120.500 0.062 0.000 2.103 52 R HA -0.155 4.185 4.340 0.001 0.000 0.242 52 R C 2.035 178.388 176.300 0.088 0.000 1.142 52 R CA 2.112 58.250 56.100 0.063 0.000 0.960 52 R CB -0.885 29.450 30.300 0.059 0.000 0.858 52 R HN 0.466 nan 8.270 nan 0.000 0.439 53 A N -0.577 122.284 122.820 0.069 0.000 2.016 53 A HA 0.188 4.508 4.320 0.001 0.000 0.217 53 A C 2.157 179.731 177.584 -0.017 0.000 1.162 53 A CA 1.241 53.297 52.037 0.032 0.000 0.662 53 A CB -0.507 18.507 19.000 0.023 0.000 0.812 53 A HN 0.460 nan 8.150 nan 0.000 0.450 54 A N -1.770 121.026 122.820 -0.041 0.000 2.147 54 A HA 0.524 4.844 4.320 0.001 0.000 0.211 54 A C 0.290 177.578 177.584 -0.494 0.000 1.160 54 A CA 0.192 52.071 52.037 -0.263 0.000 0.781 54 A CB -0.062 18.737 19.000 -0.335 0.000 0.842 54 A HN 0.326 nan 8.150 nan 0.000 0.475 55 F N -0.347 119.601 119.950 -0.003 0.000 2.577 55 F HA 0.542 5.070 4.527 0.001 0.000 0.318 55 F C -2.462 173.338 175.800 -0.001 0.000 1.065 55 F CA -2.682 55.316 58.000 -0.003 0.000 0.929 55 F CB 1.787 40.783 39.000 -0.007 0.000 1.237 55 F HN -0.144 nan 8.300 nan 0.000 0.468 56 P HA 0.213 nan 4.420 nan 0.000 0.281 56 P C 0.162 177.518 177.300 0.093 0.000 1.249 56 P CA -0.335 62.826 63.100 0.101 0.000 0.810 56 P CB 1.165 32.907 31.700 0.072 0.000 1.008 57 E N 1.379 121.617 120.200 0.064 0.000 2.118 57 E HA -0.199 4.152 4.350 0.001 0.000 0.195 57 E C 1.197 177.819 176.600 0.037 0.000 0.992 57 E CA 1.606 58.036 56.400 0.049 0.000 0.804 57 E CB -0.322 29.403 29.700 0.042 0.000 0.741 57 E HN 0.629 nan 8.360 nan 0.000 0.458 58 D N 0.354 120.775 120.400 0.036 0.000 2.264 58 D HA -0.147 4.493 4.640 0.001 0.000 0.208 58 D C 1.435 177.751 176.300 0.025 0.000 0.966 58 D CA 0.862 54.878 54.000 0.026 0.000 0.864 58 D CB -0.001 40.813 40.800 0.024 0.000 0.933 58 D HN 0.025 nan 8.370 nan 0.000 0.499 59 K N -0.141 120.282 120.400 0.038 0.000 2.350 59 K HA 0.214 4.534 4.320 0.001 0.000 0.196 59 K C 0.184 176.787 176.600 0.004 0.000 1.084 59 K CA 0.140 56.445 56.287 0.031 0.000 0.967 59 K CB 1.637 34.173 32.500 0.060 0.000 0.950 59 K HN 0.070 nan 8.250 nan 0.000 0.512 60 V N 1.616 121.537 119.914 0.012 0.000 2.525 60 V HA 0.471 4.592 4.120 0.001 0.000 0.299 60 V C -0.769 175.315 176.094 -0.017 0.000 1.034 60 V CA -1.388 60.892 62.300 -0.034 0.000 0.863 60 V CB 1.501 33.276 31.823 -0.080 0.000 0.999 60 V HN 0.139 nan 8.190 nan 0.000 0.423 61 A N 4.759 127.560 122.820 -0.031 0.000 2.301 61 A HA 0.800 5.120 4.320 0.001 0.000 0.298 61 A C -0.513 177.040 177.584 -0.052 0.000 1.185 61 A CA -0.406 51.618 52.037 -0.021 0.000 0.830 61 A CB 0.993 19.988 19.000 -0.008 0.000 1.112 61 A HN 0.722 nan 8.150 nan 0.000 0.508 62 V N 4.363 124.232 119.914 -0.075 0.000 2.409 62 V HA 0.466 4.586 4.120 0.001 0.000 0.291 62 V C -0.301 175.691 176.094 -0.170 0.000 1.020 62 V CA -0.166 62.008 62.300 -0.209 0.000 0.848 62 V CB 0.914 32.507 31.823 -0.385 0.000 0.990 62 V HN 0.767 nan 8.190 nan 0.000 0.430 63 L N 3.833 125.009 121.223 -0.078 0.000 2.370 63 L HA 0.859 5.199 4.340 0.001 0.000 0.266 63 L C 0.534 177.565 176.870 0.268 0.000 1.002 63 L CA -0.641 54.325 54.840 0.211 0.000 0.818 63 L CB 2.175 44.410 42.059 0.293 0.000 1.325 63 L HN 0.699 nan 8.230 nan 0.000 0.418 64 G N 1.443 110.603 108.800 0.601 0.000 2.371 64 G HA2 0.622 4.582 3.960 0.001 0.000 0.326 64 G HA3 0.622 4.582 3.960 0.001 0.000 0.326 64 G C -1.573 173.614 174.900 0.478 0.000 1.127 64 G CA -0.357 45.144 45.100 0.669 0.000 0.885 64 G HN 0.381 nan 8.290 nan 0.000 0.477 65 L N 1.757 123.217 121.223 0.395 0.000 2.372 65 L HA 0.382 4.722 4.340 0.001 0.000 0.273 65 L C -0.283 176.544 176.870 -0.073 0.000 0.989 65 L CA -0.752 54.153 54.840 0.108 0.000 0.841 65 L CB 1.361 43.424 42.059 0.006 0.000 1.225 65 L HN 0.698 nan 8.230 nan 0.000 0.414 66 H N 3.944 122.800 119.070 -0.357 0.000 2.911 66 H HA 0.274 4.831 4.556 0.001 0.000 0.273 66 H C -0.651 174.457 175.328 -0.367 0.000 1.157 66 H CA 0.041 55.670 56.048 -0.698 0.000 1.402 66 H CB 0.616 30.022 29.762 -0.593 0.000 1.463 66 H HN 0.719 nan 8.280 nan 0.000 0.475 67 T N 2.638 116.923 114.554 -0.448 0.000 3.262 67 T HA 0.228 4.578 4.350 0.001 0.000 0.374 67 T C 0.130 174.687 174.700 -0.239 0.000 1.504 67 T CA -0.828 61.140 62.100 -0.220 0.000 1.158 67 T CB 0.026 68.863 68.868 -0.051 0.000 1.157 67 T HN 0.167 nan 8.240 nan 0.000 0.644 68 V N 5.549 125.240 119.914 -0.372 0.000 2.387 68 V HA 0.268 4.388 4.120 0.001 0.000 0.260 68 V C 0.577 176.533 176.094 -0.230 0.000 1.054 68 V CA -0.370 61.671 62.300 -0.432 0.000 0.967 68 V CB -1.066 30.514 31.823 -0.405 0.000 1.036 68 V HN 0.950 nan 8.190 nan 0.000 0.481 69 F N 2.101 121.829 119.950 -0.370 0.000 2.746 69 F HA 0.527 5.055 4.527 0.000 0.000 0.320 69 F C 0.516 176.025 175.800 -0.485 0.000 1.097 69 F CA -0.561 57.285 58.000 -0.257 0.000 1.195 69 F CB 0.330 39.260 39.000 -0.117 0.000 1.056 69 F HN 0.486 nan 8.300 nan 0.000 0.562 70 E N -0.761 118.782 120.200 -1.096 0.000 2.413 70 E HA 0.239 4.589 4.350 0.001 0.000 0.277 70 E C -0.826 175.320 176.600 -0.757 0.000 0.958 70 E CA -0.937 54.925 56.400 -0.896 0.000 0.779 70 E CB 0.624 29.825 29.700 -0.832 0.000 1.278 70 E HN 0.194 nan 8.360 nan 0.000 0.456 71 H N 0.796 119.665 119.070 -0.335 0.000 2.626 71 H HA -0.146 4.410 4.556 0.001 0.000 0.317 71 H C 0.308 175.529 175.328 -0.179 0.000 1.140 71 H CA 1.249 57.182 56.048 -0.191 0.000 1.134 71 H CB -2.064 27.586 29.762 -0.187 0.000 1.486 71 H HN 0.672 nan 8.280 nan 0.000 0.417 72 H N 0.535 119.579 119.070 -0.043 0.000 2.319 72 H HA -0.104 4.452 4.556 0.000 0.000 0.299 72 H C 1.936 177.250 175.328 -0.022 0.000 1.092 72 H CA 1.834 57.848 56.048 -0.056 0.000 1.302 72 H CB 0.216 29.945 29.762 -0.055 0.000 1.373 72 H HN 0.589 nan 8.280 nan 0.000 0.497 73 E N 0.476 120.750 120.200 0.122 0.000 2.265 73 E HA 0.005 4.356 4.350 0.001 0.000 0.196 73 E C 1.002 177.627 176.600 0.043 0.000 0.996 73 E CA 0.437 56.878 56.400 0.069 0.000 0.832 73 E CB 0.146 29.880 29.700 0.056 0.000 0.756 73 E HN 0.449 nan 8.360 nan 0.000 0.491 77 P HA 0.122 nan 4.420 nan 0.000 0.218 77 P C 1.598 178.978 177.300 0.133 0.000 1.148 77 P CA 0.444 63.660 63.100 0.194 0.000 0.822 77 P CB 0.018 31.919 31.700 0.334 0.000 0.784 78 I N -1.252 119.387 120.570 0.116 0.000 2.394 78 I HA -0.227 3.943 4.170 0.001 0.000 0.251 78 I C 1.862 177.994 176.117 0.026 0.000 1.136 78 I CA 1.339 62.691 61.300 0.085 0.000 1.425 78 I CB -0.027 38.019 38.000 0.077 0.000 1.079 78 I HN -0.097 nan 8.210 nan 0.000 0.425 79 S N 0.539 116.247 115.700 0.013 0.000 2.368 79 S HA -0.155 4.316 4.470 0.001 0.000 0.224 79 S C 1.787 176.367 174.600 -0.034 0.000 1.029 79 S CA 1.246 59.447 58.200 0.002 0.000 0.988 79 S CB -0.320 62.882 63.200 0.003 0.000 0.838 79 S HN 0.405 nan 8.310 nan 0.000 0.462 80 L N 2.344 123.487 121.223 -0.134 0.000 2.083 80 L HA -0.036 4.305 4.340 0.001 0.000 0.209 80 L C 2.134 178.815 176.870 -0.315 0.000 1.083 80 L CA 1.844 56.516 54.840 -0.280 0.000 0.752 80 L CB -0.550 41.229 42.059 -0.467 0.000 0.899 80 L HN 0.158 nan 8.230 nan 0.000 0.433 81 K N -0.544 119.600 120.400 -0.426 0.000 2.009 81 K HA -0.222 4.098 4.320 0.001 0.000 0.210 81 K C 1.987 178.537 176.600 -0.084 0.000 1.049 81 K CA 1.649 57.712 56.287 -0.374 0.000 0.929 81 K CB -0.327 32.120 32.500 -0.089 0.000 0.714 81 K HN 0.449 nan 8.250 nan 0.000 0.440 82 A N 0.800 123.618 122.820 -0.004 0.000 1.902 82 A HA -0.167 4.153 4.320 0.001 0.000 0.217 82 A C 2.011 179.681 177.584 0.142 0.000 1.181 82 A CA 1.431 53.512 52.037 0.073 0.000 0.623 82 A CB -0.889 18.151 19.000 0.066 0.000 0.818 82 A HN 0.541 nan 8.150 nan 0.000 0.443 83 F N 0.786 120.732 119.950 -0.006 0.000 2.063 83 F HA -0.241 4.287 4.527 0.001 0.000 0.298 83 F C 1.945 177.785 175.800 0.067 0.000 1.109 83 F CA 2.154 60.180 58.000 0.044 0.000 1.212 83 F CB -0.345 38.611 39.000 -0.072 0.000 0.973 83 F HN 0.159 nan 8.300 nan 0.000 0.480 84 L N -0.811 120.411 121.223 -0.001 0.000 2.093 84 L HA -0.245 4.095 4.340 0.001 0.000 0.208 84 L C 2.707 179.510 176.870 -0.112 0.000 1.085 84 L CA 1.573 56.336 54.840 -0.127 0.000 0.755 84 L CB -1.145 40.859 42.059 -0.091 0.000 0.904 84 L HN 0.350 nan 8.230 nan 0.000 0.435 85 H N 0.498 119.506 119.070 -0.102 0.000 2.293 85 H HA -0.153 4.403 4.556 0.001 0.000 0.300 85 H C 2.017 177.276 175.328 -0.116 0.000 1.082 85 H CA 1.608 57.606 56.048 -0.084 0.000 1.308 85 H CB 0.382 30.116 29.762 -0.046 0.000 1.375 85 H HN 0.217 nan 8.280 nan 0.000 0.495 86 E N 0.462 120.596 120.200 -0.111 0.000 2.153 86 E HA -0.150 4.201 4.350 0.001 0.000 0.194 86 E C 1.703 178.040 176.600 -0.438 0.000 0.988 86 E CA 0.812 57.067 56.400 -0.242 0.000 0.811 86 E CB -0.399 29.221 29.700 -0.134 0.000 0.746 86 E HN 0.608 nan 8.360 nan 0.000 0.466 87 Y N 0.306 120.334 120.300 -0.454 0.000 2.466 87 Y HA 0.103 4.654 4.550 0.001 0.000 0.272 87 Y C 0.121 175.799 175.900 -0.370 0.000 1.169 87 Y CA -0.155 57.665 58.100 -0.466 0.000 1.285 87 Y CB 0.365 38.378 38.460 -0.744 0.000 1.078 87 Y HN -0.190 nan 8.280 nan 0.000 0.523 88 R N 0.047 120.393 120.500 -0.256 0.000 3.264 88 R HA -0.199 4.141 4.340 0.001 0.000 0.251 88 R C -1.056 175.128 176.300 -0.193 0.000 0.971 88 R CA 0.353 56.318 56.100 -0.225 0.000 0.658 88 R CB -3.064 27.118 30.300 -0.197 0.000 1.095 88 R HN 0.405 nan 8.270 nan 0.000 0.443 89 I N 1.241 121.663 120.570 -0.246 0.000 2.304 89 I HA 0.129 4.299 4.170 0.001 0.000 0.291 89 I C 1.382 177.286 176.117 -0.355 0.000 1.018 89 I CA -0.231 60.845 61.300 -0.374 0.000 1.260 89 I CB 1.067 38.772 38.000 -0.490 0.000 1.390 89 I HN -0.082 nan 8.210 nan 0.000 0.475 90 K N 5.656 125.871 120.400 -0.309 0.000 2.360 90 K HA 0.179 4.500 4.320 0.001 0.000 0.196 90 K C 0.174 176.752 176.600 -0.037 0.000 1.049 90 K CA 0.185 56.400 56.287 -0.120 0.000 1.049 90 K CB 0.137 32.625 32.500 -0.020 0.000 0.881 90 K HN 0.480 nan 8.250 nan 0.000 0.542 91 F N 2.046 122.042 119.950 0.076 0.000 2.403 91 F HA 0.451 4.978 4.527 0.001 0.000 0.320 91 F C -2.374 173.526 175.800 0.166 0.000 1.176 91 F CA -3.490 54.569 58.000 0.099 0.000 1.206 91 F CB -0.968 38.083 39.000 0.085 0.000 1.235 91 F HN -0.262 nan 8.300 nan 0.000 0.565 92 P HA 0.184 nan 4.420 nan 0.000 0.268 92 P C -0.979 176.736 177.300 0.691 0.000 1.204 92 P CA -0.088 63.294 63.100 0.471 0.000 0.768 92 P CB 1.065 32.933 31.700 0.280 0.000 0.842 93 V N 3.606 123.925 119.914 0.675 0.000 2.525 93 V HA 0.596 4.717 4.120 0.001 0.000 0.299 93 V C 0.546 176.851 176.094 0.351 0.000 1.034 93 V CA -0.528 62.100 62.300 0.547 0.000 0.863 93 V CB 1.923 34.001 31.823 0.425 0.000 0.999 93 V HN 0.683 nan 8.190 nan 0.000 0.423 94 G N 3.213 111.921 108.800 -0.153 0.000 2.343 94 G HA2 0.550 4.511 3.960 0.001 0.000 0.319 94 G HA3 0.550 4.511 3.960 0.001 0.000 0.319 94 G C -0.625 174.092 174.900 -0.305 0.000 1.126 94 G CA -0.493 44.110 45.100 -0.829 0.000 0.889 94 G HN 0.534 nan 8.290 nan 0.000 0.457 95 V N 3.107 122.901 119.914 -0.200 0.000 2.470 95 V HA 0.037 4.157 4.120 0.001 0.000 0.276 95 V C 0.409 176.414 176.094 -0.148 0.000 1.040 95 V CA -0.536 61.728 62.300 -0.060 0.000 1.008 95 V CB 1.069 32.927 31.823 0.059 0.000 0.990 95 V HN 0.749 nan 8.190 nan 0.000 0.477 96 D N 3.988 124.314 120.400 -0.123 0.000 2.425 96 D HA 0.029 4.669 4.640 0.001 0.000 0.247 96 D C 0.289 176.549 176.300 -0.068 0.000 1.147 96 D CA -0.082 53.854 54.000 -0.107 0.000 0.879 96 D CB 0.901 41.646 40.800 -0.093 0.000 1.179 96 D HN 0.597 nan 8.370 nan 0.000 0.456 97 Q N 4.260 124.026 119.800 -0.055 0.000 2.242 97 Q HA 0.146 4.487 4.340 0.001 0.000 0.284 97 Q C -2.291 173.700 176.000 -0.016 0.000 1.130 97 Q CA -0.773 55.011 55.803 -0.032 0.000 0.940 97 Q CB 0.566 29.291 28.738 -0.021 0.000 1.146 97 Q HN 0.239 nan 8.270 nan 0.000 0.388 98 P HA 0.025 nan 4.420 nan 0.000 0.265 98 P C -0.289 177.001 177.300 -0.015 0.000 1.187 98 P CA 0.277 63.374 63.100 -0.005 0.000 0.766 98 P CB 0.780 32.471 31.700 -0.015 0.000 0.820 99 G N 1.212 110.004 108.800 -0.014 0.000 2.537 99 G HA2 0.089 4.049 3.960 0.001 0.000 0.297 99 G HA3 0.089 4.049 3.960 0.001 0.000 0.297 99 G C 0.663 175.541 174.900 -0.037 0.000 1.310 99 G CA -0.233 44.857 45.100 -0.017 0.000 1.027 99 G HN 0.378 nan 8.290 nan 0.000 0.505 100 D N -0.640 119.741 120.400 -0.031 0.000 2.084 100 D HA 0.003 4.643 4.640 0.001 0.000 0.194 100 D C 1.709 177.977 176.300 -0.053 0.000 0.990 100 D CA 1.687 55.664 54.000 -0.039 0.000 0.826 100 D CB -0.580 40.203 40.800 -0.028 0.000 0.971 100 D HN 0.424 nan 8.370 nan 0.000 0.453 101 G N -0.630 108.146 108.800 -0.040 0.000 2.641 101 G HA2 0.550 4.510 3.960 0.001 0.000 0.239 101 G HA3 0.550 4.510 3.960 0.001 0.000 0.239 101 G C -0.084 174.794 174.900 -0.037 0.000 1.402 101 G CA 0.161 45.238 45.100 -0.039 0.000 1.046 101 G HN 0.390 nan 8.290 nan 0.000 0.565 105 R N -0.589 119.916 120.500 0.009 0.000 2.075 105 R HA 0.081 4.422 4.340 0.001 0.000 0.232 105 R C 0.744 177.068 176.300 0.041 0.000 1.126 105 R CA 1.323 57.433 56.100 0.016 0.000 0.963 105 R CB -0.476 29.831 30.300 0.011 0.000 0.858 105 R HN 0.574 nan 8.270 nan 0.000 0.435 109 A N -0.829 122.021 122.820 0.050 0.000 1.978 109 A HA 0.011 4.331 4.320 0.001 0.000 0.220 109 A C 1.675 179.225 177.584 -0.056 0.000 1.170 109 A CA 1.983 54.018 52.037 -0.003 0.000 0.636 109 A CB -0.700 18.301 19.000 0.002 0.000 0.810 109 A HN 0.743 nan 8.150 nan 0.000 0.448 110 Y N -0.319 119.972 120.300 -0.015 0.000 2.466 110 Y HA 0.174 4.724 4.550 0.000 0.000 0.272 110 Y C 0.757 176.699 175.900 0.071 0.000 1.169 110 Y CA 0.265 58.371 58.100 0.010 0.000 1.285 110 Y CB -0.160 38.274 38.460 -0.044 0.000 1.078 110 Y HN 0.450 nan 8.280 nan 0.000 0.523 114 G N 0.146 108.548 108.800 -0.664 0.000 2.334 114 G HA2 0.044 4.004 3.960 0.001 0.000 0.249 114 G HA3 0.044 4.004 3.960 0.001 0.000 0.249 114 G C -1.255 173.778 174.900 0.222 0.000 1.327 114 G CA -0.190 44.738 45.100 -0.286 0.000 0.979 114 G HN 0.145 nan 8.290 nan 0.000 0.471 115 T N -0.499 114.384 114.554 0.548 0.000 2.906 115 T HA 0.814 5.165 4.350 0.001 0.000 0.295 115 T C -3.077 171.865 174.700 0.402 0.000 1.061 115 T CA -1.316 61.060 62.100 0.462 0.000 1.000 115 T CB 2.686 71.770 68.868 0.361 0.000 1.103 115 T HN 0.645 nan 8.240 nan 0.000 0.486 116 P HA 0.407 nan 4.420 nan 0.000 0.276 116 P C -0.772 176.738 177.300 0.350 0.000 1.230 116 P CA -0.285 62.989 63.100 0.291 0.000 0.776 116 P CB 0.884 32.713 31.700 0.215 0.000 0.888 117 S N 2.020 117.913 115.700 0.323 0.000 2.536 117 S HA 0.593 5.063 4.470 0.001 0.000 0.298 117 S C -0.519 174.197 174.600 0.194 0.000 1.083 117 S CA -0.677 57.714 58.200 0.318 0.000 0.995 117 S CB 1.160 64.532 63.200 0.288 0.000 1.058 117 S HN 0.472 nan 8.310 nan 0.000 0.488 118 L N 3.993 125.335 121.223 0.198 0.000 2.356 118 L HA 0.606 4.946 4.340 0.001 0.000 0.277 118 L C -1.742 175.160 176.870 0.053 0.000 0.996 118 L CA -0.704 54.213 54.840 0.128 0.000 0.822 118 L CB 0.781 42.950 42.059 0.183 0.000 1.256 118 L HN 0.429 nan 8.230 nan 0.000 0.413 119 L N 6.166 127.354 121.223 -0.057 0.000 2.346 119 L HA 0.538 4.878 4.340 0.001 0.000 0.276 119 L C -0.566 176.273 176.870 -0.052 0.000 1.006 119 L CA -0.515 54.249 54.840 -0.126 0.000 0.817 119 L CB 1.698 43.596 42.059 -0.269 0.000 1.272 119 L HN 0.623 nan 8.230 nan 0.000 0.421 120 L N 4.358 125.563 121.223 -0.030 0.000 2.325 120 L HA 0.566 4.907 4.340 0.001 0.000 0.281 120 L C -0.404 176.463 176.870 -0.005 0.000 1.004 120 L CA -0.353 54.476 54.840 -0.017 0.000 0.823 120 L CB 2.248 44.305 42.059 -0.003 0.000 1.236 120 L HN 0.467 nan 8.230 nan 0.000 0.415 121 I N 2.464 123.033 120.570 -0.003 0.000 2.441 121 I HA 0.240 4.410 4.170 0.001 0.000 0.295 121 I C -0.260 175.856 176.117 -0.002 0.000 0.994 121 I CA -0.807 60.503 61.300 0.016 0.000 1.144 121 I CB 1.884 39.907 38.000 0.039 0.000 1.314 121 I HN 0.569 nan 8.210 nan 0.000 0.445 122 D N 5.058 125.460 120.400 0.002 0.000 2.433 122 D HA 0.141 4.782 4.640 0.001 0.000 0.255 122 D C 0.578 176.876 176.300 -0.003 0.000 1.226 122 D CA -0.473 53.523 54.000 -0.006 0.000 1.015 122 D CB 0.725 41.523 40.800 -0.003 0.000 1.091 122 D HN 0.355 nan 8.370 nan 0.000 0.527 123 K N -0.713 119.683 120.400 -0.006 0.000 2.280 123 K HA -0.034 4.286 4.320 0.001 0.000 0.202 123 K C 1.641 178.242 176.600 0.002 0.000 1.047 123 K CA 1.207 57.492 56.287 -0.003 0.000 0.942 123 K CB -0.192 32.305 32.500 -0.004 0.000 0.739 123 K HN 0.485 nan 8.250 nan 0.000 0.457 124 A N 0.319 123.141 122.820 0.004 0.000 2.178 124 A HA 0.206 4.526 4.320 0.001 0.000 0.211 124 A C 1.408 178.997 177.584 0.010 0.000 1.157 124 A CA 0.761 52.801 52.037 0.006 0.000 0.780 124 A CB -0.097 18.905 19.000 0.004 0.000 0.828 124 A HN 0.370 nan 8.150 nan 0.000 0.476 125 G N -0.447 108.362 108.800 0.014 0.000 2.131 125 G HA2 -0.166 3.794 3.960 0.001 0.000 0.223 125 G HA3 -0.166 3.794 3.960 0.001 0.000 0.223 125 G C -0.541 174.374 174.900 0.025 0.000 0.990 125 G CA 0.119 45.234 45.100 0.024 0.000 0.671 125 G HN 0.420 nan 8.290 nan 0.000 0.521 126 D N -0.136 120.275 120.400 0.017 0.000 2.210 126 D HA 0.492 5.132 4.640 0.001 0.000 0.249 126 D C 0.521 176.837 176.300 0.027 0.000 1.062 126 D CA -0.500 53.508 54.000 0.014 0.000 0.891 126 D CB 1.540 42.344 40.800 0.006 0.000 1.186 126 D HN 0.186 nan 8.370 nan 0.000 0.432 127 L N 3.471 124.713 121.223 0.033 0.000 2.418 127 L HA 0.148 4.488 4.340 0.001 0.000 0.274 127 L C 1.010 177.900 176.870 0.033 0.000 1.135 127 L CA 0.570 55.444 54.840 0.057 0.000 0.870 127 L CB 0.225 42.334 42.059 0.084 0.000 1.154 127 L HN 0.298 nan 8.230 nan 0.000 0.462 128 R N 3.953 124.467 120.500 0.023 0.000 2.394 128 R HA 0.525 4.865 4.340 0.001 0.000 0.220 128 R C -0.378 175.919 176.300 -0.006 0.000 0.887 128 R CA 0.451 56.556 56.100 0.010 0.000 1.034 128 R CB 0.457 30.761 30.300 0.007 0.000 1.179 128 R HN 0.633 nan 8.270 nan 0.000 0.561 129 A N 0.188 122.991 122.820 -0.029 0.000 2.594 129 A HA 0.574 4.895 4.320 0.001 0.000 0.295 129 A C -1.738 175.768 177.584 -0.130 0.000 1.071 129 A CA -0.576 51.377 52.037 -0.140 0.000 0.685 129 A CB 1.430 20.323 19.000 -0.178 0.000 1.285 129 A HN 0.341 nan 8.150 nan 0.000 0.405 130 H N 1.734 120.574 119.070 -0.383 0.000 3.198 130 H HA 0.374 4.930 4.556 0.001 0.000 0.317 130 H C -1.321 173.868 175.328 -0.232 0.000 1.178 130 H CA -0.530 55.397 56.048 -0.203 0.000 1.609 130 H CB 0.335 30.062 29.762 -0.057 0.000 1.819 130 H HN 0.768 nan 8.280 nan 0.000 0.533 131 H N 4.469 123.726 119.070 0.312 0.000 2.467 131 H HA 0.104 4.660 4.556 0.001 0.000 0.326 131 H C -0.940 174.582 175.328 0.322 0.000 1.094 131 H CA -0.490 55.697 56.048 0.232 0.000 1.253 131 H CB 1.446 31.286 29.762 0.131 0.000 1.439 131 H HN 0.388 nan 8.280 nan 0.000 0.479 132 F N 2.106 122.177 119.950 0.203 0.000 2.411 132 F HA 0.459 4.986 4.527 0.000 0.000 0.352 132 F C 0.760 176.623 175.800 0.105 0.000 1.123 132 F CA 0.462 58.544 58.000 0.137 0.000 1.044 132 F CB 0.548 39.585 39.000 0.063 0.000 1.135 132 F HN 0.878 nan 8.300 nan 0.000 0.461 133 G N 5.247 113.876 108.800 -0.285 0.000 2.488 133 G HA2 -0.203 3.757 3.960 0.001 0.000 0.237 133 G HA3 -0.203 3.757 3.960 0.001 0.000 0.237 133 G C -0.990 173.825 174.900 -0.142 0.000 1.209 133 G CA -0.352 44.525 45.100 -0.371 0.000 0.929 133 G HN 0.690 nan 8.290 nan 0.000 0.578 134 D N 0.613 120.911 120.400 -0.170 0.000 2.424 134 D HA 0.447 5.087 4.640 0.001 0.000 0.244 134 D C 0.382 176.615 176.300 -0.112 0.000 1.134 134 D CA 0.435 54.343 54.000 -0.153 0.000 0.881 134 D CB 1.480 42.165 40.800 -0.191 0.000 1.191 134 D HN 0.573 nan 8.370 nan 0.000 0.445 135 V N 1.440 121.289 119.914 -0.108 0.000 2.531 135 V HA 0.172 4.292 4.120 0.001 0.000 0.301 135 V C 0.351 176.375 176.094 -0.118 0.000 1.034 135 V CA -1.018 61.192 62.300 -0.150 0.000 0.865 135 V CB 1.847 33.579 31.823 -0.151 0.000 0.995 135 V HN 0.548 nan 8.190 nan 0.000 0.424 136 S N 2.965 118.591 115.700 -0.123 0.000 2.515 136 S HA 0.063 4.534 4.470 0.001 0.000 0.285 136 S C 1.135 175.698 174.600 -0.062 0.000 1.265 136 S CA -0.013 58.140 58.200 -0.078 0.000 1.079 136 S CB 0.339 63.499 63.200 -0.067 0.000 0.877 136 S HN 0.807 nan 8.310 nan 0.000 0.493 137 E N 3.939 124.122 120.200 -0.028 0.000 2.110 137 E HA -0.131 4.220 4.350 0.001 0.000 0.193 137 E C 1.785 178.393 176.600 0.014 0.000 0.988 137 E CA 1.226 57.627 56.400 0.001 0.000 0.804 137 E CB -0.153 29.555 29.700 0.014 0.000 0.745 137 E HN 0.731 nan 8.360 nan 0.000 0.458 138 L N 0.603 121.828 121.223 0.004 0.000 2.012 138 L HA -0.233 4.107 4.340 0.001 0.000 0.210 138 L C 2.416 179.296 176.870 0.017 0.000 1.073 138 L CA 1.130 55.978 54.840 0.013 0.000 0.748 138 L CB -0.305 41.757 42.059 0.005 0.000 0.891 138 L HN 0.193 nan 8.230 nan 0.000 0.431 139 L N -1.220 120.000 121.223 -0.006 0.000 2.179 139 L HA -0.169 4.171 4.340 0.001 0.000 0.208 139 L C 2.434 179.304 176.870 -0.001 0.000 1.096 139 L CA 0.262 55.099 54.840 -0.006 0.000 0.779 139 L CB -0.315 41.728 42.059 -0.027 0.000 0.922 139 L HN 0.254 nan 8.230 nan 0.000 0.443 140 L N 0.378 121.589 121.223 -0.020 0.000 2.056 140 L HA -0.029 4.312 4.340 0.001 0.000 0.207 140 L C 2.348 179.249 176.870 0.052 0.000 1.078 140 L CA 2.066 56.906 54.840 0.001 0.000 0.749 140 L CB -1.098 40.953 42.059 -0.015 0.000 0.901 140 L HN 0.106 nan 8.230 nan 0.000 0.433 141 G N -0.902 107.955 108.800 0.095 0.000 2.446 141 G HA2 -0.294 3.666 3.960 0.001 0.000 0.217 141 G HA3 -0.294 3.666 3.960 0.001 0.000 0.217 141 G C 1.633 176.614 174.900 0.135 0.000 1.168 141 G CA 1.011 46.223 45.100 0.187 0.000 0.771 141 G HN 0.652 nan 8.290 nan 0.000 0.551 142 A N 1.012 123.881 122.820 0.082 0.000 1.892 142 A HA -0.133 4.187 4.320 0.001 0.000 0.218 142 A C 2.187 179.800 177.584 0.048 0.000 1.188 142 A CA 2.139 54.213 52.037 0.061 0.000 0.631 142 A CB -0.534 18.493 19.000 0.044 0.000 0.822 142 A HN 0.494 nan 8.150 nan 0.000 0.447 143 E N -0.485 119.741 120.200 0.044 0.000 2.077 143 E HA -0.156 4.195 4.350 0.001 0.000 0.193 143 E C 1.965 178.560 176.600 -0.009 0.000 0.989 143 E CA 1.257 57.678 56.400 0.035 0.000 0.800 143 E CB -0.329 29.415 29.700 0.075 0.000 0.746 143 E HN 0.714 nan 8.360 nan 0.000 0.452 144 I N 1.322 121.859 120.570 -0.055 0.000 2.179 144 I HA -0.292 3.879 4.170 0.001 0.000 0.242 144 I C 2.628 178.666 176.117 -0.133 0.000 1.088 144 I CA 1.026 62.208 61.300 -0.196 0.000 1.357 144 I CB -0.390 37.307 38.000 -0.505 0.000 1.051 144 I HN 0.083 nan 8.210 nan 0.000 0.409 145 A N 0.427 123.239 122.820 -0.013 0.000 1.883 145 A HA -0.244 4.077 4.320 0.001 0.000 0.217 145 A C 2.382 179.979 177.584 0.022 0.000 1.186 145 A CA 2.638 54.706 52.037 0.051 0.000 0.624 145 A CB -1.220 17.841 19.000 0.102 0.000 0.822 145 A HN 0.409 nan 8.150 nan 0.000 0.444 146 T N 0.638 115.202 114.554 0.016 0.000 2.720 146 T HA -0.137 4.214 4.350 0.001 0.000 0.268 146 T C 1.775 176.476 174.700 0.001 0.000 1.037 146 T CA 1.633 63.741 62.100 0.013 0.000 1.144 146 T CB -0.428 68.450 68.868 0.017 0.000 0.864 146 T HN 0.407 nan 8.240 nan 0.000 0.444 147 L N 0.179 121.392 121.223 -0.016 0.000 2.093 147 L HA 0.035 4.375 4.340 0.001 0.000 0.208 147 L C 2.425 179.280 176.870 -0.025 0.000 1.085 147 L CA 0.935 55.761 54.840 -0.024 0.000 0.755 147 L CB -0.602 41.433 42.059 -0.041 0.000 0.904 147 L HN 0.243 nan 8.230 nan 0.000 0.435 148 L N -0.197 121.007 121.223 -0.031 0.000 2.201 148 L HA -0.062 4.279 4.340 0.001 0.000 0.212 148 L C 2.386 179.262 176.870 0.009 0.000 1.105 148 L CA 0.984 55.816 54.840 -0.013 0.000 0.775 148 L CB -0.708 41.352 42.059 0.001 0.000 0.913 148 L HN 0.288 nan 8.230 nan 0.000 0.440 149 G N -0.675 108.132 108.800 0.013 0.000 2.848 149 G HA2 -0.026 3.934 3.960 0.001 0.000 0.208 149 G HA3 -0.026 3.934 3.960 0.001 0.000 0.208 149 G C 0.416 175.323 174.900 0.011 0.000 1.152 149 G CA -0.185 44.925 45.100 0.017 0.000 0.789 149 G HN 0.322 nan 8.290 nan 0.000 0.531 150 E N 0.142 120.345 120.200 0.006 0.000 2.313 150 E HA 0.514 4.864 4.350 0.001 0.000 0.272 150 E C 0.137 176.739 176.600 0.005 0.000 1.038 150 E CA -0.716 55.687 56.400 0.005 0.000 0.863 150 E CB 1.469 31.170 29.700 0.002 0.000 1.060 150 E HN 0.137 nan 8.360 nan 0.000 0.402 151 A N 1.795 124.618 122.820 0.005 0.000 2.498 151 A HA 0.370 4.690 4.320 0.001 0.000 0.239 151 A C 0.158 177.744 177.584 0.004 0.000 1.068 151 A CA -0.036 52.004 52.037 0.005 0.000 0.766 151 A CB 0.213 19.216 19.000 0.005 0.000 1.003 151 A HN 0.653 nan 8.150 nan 0.000 0.497 152 A N 4.197 127.019 122.820 0.004 0.000 2.477 152 A HA 0.534 4.854 4.320 0.001 0.000 0.246 152 A C -0.939 176.647 177.584 0.003 0.000 1.078 152 A CA -0.973 51.066 52.037 0.003 0.000 0.770 152 A CB -0.897 18.105 19.000 0.004 0.000 1.011 152 A HN 0.852 nan 8.150 nan 0.000 0.494 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.102 63.100 0.003 0.000 0.800 153 P CB 0.000 31.702 31.700 0.003 0.000 0.726