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 2f22_1_B DATA FIRST_RESID 2 DATA SEQUENCE DTNGVLYAAN XTNALAKEIP ESKWDIQLIP ELGTLRKLFI HIVRVRDVYR DATA SEQUENCE DGLKTGSIKF PGRLASDEHR LLDELERSXE ELVFEFKQTT FNSIKXGENY DATA SEQUENCE LSIXELLGTV IQHEGIHQGQ YYVALKQSGI NLPKQWVQDW H 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.272 176.300 -0.047 0.000 2.045 2 D CA 0.000 53.985 54.000 -0.025 0.000 0.868 2 D CB 0.000 40.784 40.800 -0.027 0.000 0.688 3 T N 0.095 114.632 114.554 -0.028 0.000 3.122 3 T HA 0.098 4.443 4.350 -0.009 0.000 0.250 3 T C 1.224 175.916 174.700 -0.013 0.000 1.067 3 T CA -0.177 61.895 62.100 -0.046 0.000 0.966 3 T CB 0.008 68.886 68.868 0.018 0.000 1.002 3 T HN 0.127 nan 8.240 nan 0.000 0.542 4 N N 2.052 120.754 118.700 0.003 0.000 2.289 4 N HA -0.005 4.730 4.740 -0.009 0.000 0.184 4 N C 2.066 177.609 175.510 0.057 0.000 1.016 4 N CA 1.288 54.360 53.050 0.037 0.000 0.872 4 N CB -0.684 37.820 38.487 0.027 0.000 0.973 4 N HN 0.654 nan 8.380 nan 0.000 0.433 5 G N 0.354 109.160 108.800 0.010 0.000 2.394 5 G HA2 -0.134 3.821 3.960 -0.009 0.000 0.215 5 G HA3 -0.134 3.821 3.960 -0.009 0.000 0.215 5 G C 1.678 176.614 174.900 0.061 0.000 1.165 5 G CA 0.555 45.672 45.100 0.028 0.000 0.784 5 G HN 0.186 nan 8.290 nan 0.000 0.535 6 V N 0.772 120.679 119.914 -0.011 0.000 2.295 6 V HA -0.122 3.992 4.120 -0.009 0.000 0.246 6 V C 2.672 178.810 176.094 0.074 0.000 1.049 6 V CA 1.559 63.859 62.300 0.000 0.000 1.024 6 V CB -0.528 31.244 31.823 -0.085 0.000 0.648 6 V HN 0.331 nan 8.190 nan 0.000 0.447 7 L N -0.508 120.767 121.223 0.086 0.000 2.012 7 L HA -0.230 4.105 4.340 -0.009 0.000 0.210 7 L C 2.333 179.272 176.870 0.115 0.000 1.073 7 L CA 2.240 57.139 54.840 0.099 0.000 0.748 7 L CB -0.840 41.279 42.059 0.099 0.000 0.891 7 L HN 0.466 nan 8.230 nan 0.000 0.431 8 Y N -0.181 120.145 120.300 0.042 0.000 2.145 8 Y HA -0.224 4.322 4.550 -0.006 0.000 0.286 8 Y C 2.354 178.292 175.900 0.064 0.000 1.145 8 Y CA 1.966 60.104 58.100 0.063 0.000 1.148 8 Y CB -0.469 38.034 38.460 0.071 0.000 0.981 8 Y HN 0.253 nan 8.280 nan 0.000 0.507 9 A N 0.423 123.350 122.820 0.177 0.000 1.877 9 A HA -0.112 4.203 4.320 -0.009 0.000 0.216 9 A C 2.389 179.960 177.584 -0.023 0.000 1.186 9 A CA 1.900 53.974 52.037 0.062 0.000 0.620 9 A CB -1.506 17.546 19.000 0.086 0.000 0.822 9 A HN 0.603 nan 8.150 nan 0.000 0.443 10 A N -0.101 122.730 122.820 0.017 0.000 1.898 10 A HA -0.057 4.257 4.320 -0.009 0.000 0.216 10 A C 1.426 178.999 177.584 -0.018 0.000 1.181 10 A CA 0.820 52.868 52.037 0.018 0.000 0.620 10 A CB -0.575 18.458 19.000 0.054 0.000 0.819 10 A HN 0.541 nan 8.150 nan 0.000 0.442 14 N N 2.594 121.278 118.700 -0.027 0.000 2.272 14 N HA 0.070 4.805 4.740 -0.009 0.000 0.185 14 N C 1.920 177.351 175.510 -0.131 0.000 1.014 14 N CA 1.358 54.328 53.050 -0.133 0.000 0.870 14 N CB -0.419 38.005 38.487 -0.105 0.000 0.975 14 N HN 0.585 nan 8.380 nan 0.000 0.433 15 A N 0.953 123.754 122.820 -0.031 0.000 1.986 15 A HA -0.126 4.189 4.320 -0.009 0.000 0.220 15 A C 2.258 179.776 177.584 -0.109 0.000 1.171 15 A CA 0.972 52.984 52.037 -0.043 0.000 0.640 15 A CB -0.730 18.284 19.000 0.024 0.000 0.811 15 A HN 0.259 nan 8.150 nan 0.000 0.451 16 L N -1.038 120.123 121.223 -0.104 0.000 2.012 16 L HA -0.231 4.103 4.340 -0.009 0.000 0.210 16 L C 3.065 179.893 176.870 -0.070 0.000 1.073 16 L CA 1.321 56.107 54.840 -0.090 0.000 0.748 16 L CB -0.476 41.629 42.059 0.077 0.000 0.891 16 L HN 0.435 nan 8.230 nan 0.000 0.431 17 A N -0.404 122.172 122.820 -0.407 0.000 1.968 17 A HA -0.146 4.169 4.320 -0.009 0.000 0.217 17 A C 2.290 179.881 177.584 0.012 0.000 1.169 17 A CA 1.204 52.936 52.037 -0.508 0.000 0.638 17 A CB -0.230 18.037 19.000 -1.222 0.000 0.812 17 A HN 0.305 nan 8.150 nan 0.000 0.446 18 K N -0.361 120.005 120.400 -0.057 0.000 2.097 18 K HA -0.094 4.221 4.320 -0.009 0.000 0.205 18 K C 1.621 178.245 176.600 0.040 0.000 1.050 18 K CA 1.556 57.848 56.287 0.008 0.000 0.938 18 K CB -0.053 32.431 32.500 -0.026 0.000 0.718 18 K HN 0.596 nan 8.250 nan 0.000 0.442 19 E N 0.017 120.232 120.200 0.025 0.000 2.340 19 E HA 0.117 4.462 4.350 -0.009 0.000 0.198 19 E C 0.146 176.781 176.600 0.058 0.000 0.961 19 E CA -0.001 56.408 56.400 0.014 0.000 0.905 19 E CB 0.529 30.201 29.700 -0.047 0.000 0.884 19 E HN 0.158 nan 8.360 nan 0.000 0.491 20 I N 4.200 124.856 120.570 0.144 0.000 2.342 20 I HA 0.167 4.332 4.170 -0.009 0.000 0.291 20 I C -2.195 174.109 176.117 0.312 0.000 1.010 20 I CA -2.464 58.968 61.300 0.220 0.000 1.308 20 I CB 0.856 39.021 38.000 0.276 0.000 1.400 20 I HN -0.195 nan 8.210 nan 0.000 0.488 21 P HA -0.019 nan 4.420 nan 0.000 0.269 21 P C 0.370 177.464 177.300 -0.344 0.000 1.209 21 P CA -0.028 63.030 63.100 -0.070 0.000 0.776 21 P CB 0.845 32.502 31.700 -0.073 0.000 0.876 22 E N 1.975 121.677 120.200 -0.830 0.000 2.267 22 E HA -0.189 4.155 4.350 -0.009 0.000 0.197 22 E C 1.607 177.824 176.600 -0.638 0.000 0.998 22 E CA 1.448 56.947 56.400 -1.503 0.000 0.830 22 E CB -0.155 28.741 29.700 -1.340 0.000 0.751 22 E HN 0.504 nan 8.360 nan 0.000 0.491 23 S N 0.178 115.680 115.700 -0.330 0.000 2.465 23 S HA -0.153 4.311 4.470 -0.009 0.000 0.241 23 S C 1.483 176.049 174.600 -0.056 0.000 1.000 23 S CA 1.010 59.119 58.200 -0.151 0.000 0.964 23 S CB -0.118 63.020 63.200 -0.102 0.000 0.763 23 S HN 0.236 nan 8.310 nan 0.000 0.512 24 K N -0.912 119.485 120.400 -0.005 0.000 2.358 24 K HA 0.149 4.464 4.320 -0.009 0.000 0.200 24 K C 0.593 177.351 176.600 0.263 0.000 1.030 24 K CA -0.145 56.214 56.287 0.121 0.000 1.097 24 K CB 0.057 32.643 32.500 0.144 0.000 0.862 24 K HN 0.391 nan 8.250 nan 0.000 0.534 25 W N 1.744 123.049 121.300 0.008 0.000 2.595 25 W HA -0.013 4.641 4.660 -0.009 0.000 0.257 25 W C 0.634 177.127 176.519 -0.043 0.000 1.267 25 W CA 0.293 57.627 57.345 -0.018 0.000 1.300 25 W CB -0.051 29.432 29.460 0.039 0.000 1.120 25 W HN 0.035 nan 8.180 nan 0.000 0.618 26 D N -0.294 120.218 120.400 0.187 0.000 2.402 26 D HA 0.071 4.706 4.640 -0.009 0.000 0.216 26 D C 0.356 176.694 176.300 0.062 0.000 1.128 26 D CA 0.259 54.319 54.000 0.101 0.000 0.833 26 D CB 0.777 41.626 40.800 0.082 0.000 0.971 26 D HN -0.076 nan 8.370 nan 0.000 0.503 27 I N 1.499 122.109 120.570 0.066 0.000 2.342 27 I HA 0.135 4.299 4.170 -0.009 0.000 0.291 27 I C 0.766 176.905 176.117 0.036 0.000 1.010 27 I CA -0.491 60.835 61.300 0.044 0.000 1.308 27 I CB 0.919 38.946 38.000 0.045 0.000 1.400 27 I HN -0.198 nan 8.210 nan 0.000 0.488 28 Q N 5.007 124.820 119.800 0.022 0.000 2.293 28 Q HA 0.223 4.557 4.340 -0.009 0.000 0.263 28 Q C 0.412 176.417 176.000 0.009 0.000 1.002 28 Q CA -0.150 55.661 55.803 0.015 0.000 0.910 28 Q CB 1.046 29.787 28.738 0.005 0.000 1.185 28 Q HN 0.637 nan 8.270 nan 0.000 0.401 29 L N 4.857 126.084 121.223 0.007 0.000 2.145 29 L HA 0.171 4.505 4.340 -0.009 0.000 0.201 29 L C 0.874 177.728 176.870 -0.028 0.000 1.075 29 L CA 0.581 55.419 54.840 -0.003 0.000 0.773 29 L CB 0.016 42.079 42.059 0.007 0.000 0.936 29 L HN 0.640 nan 8.230 nan 0.000 0.451 30 I N -5.691 114.849 120.570 -0.050 0.000 2.969 30 I HA 0.369 4.534 4.170 -0.009 0.000 0.307 30 I C -2.334 173.751 176.117 -0.054 0.000 1.149 30 I CA -2.157 59.109 61.300 -0.056 0.000 1.008 30 I CB 1.766 39.718 38.000 -0.079 0.000 1.232 30 I HN -0.270 nan 8.210 nan 0.000 0.435 31 P HA -0.070 nan 4.420 nan 0.000 0.220 31 P C 0.738 178.013 177.300 -0.043 0.000 1.148 31 P CA 1.251 64.330 63.100 -0.035 0.000 0.803 31 P CB 0.197 31.880 31.700 -0.027 0.000 0.782 32 E N -1.247 118.917 120.200 -0.060 0.000 2.358 32 E HA 0.076 4.420 4.350 -0.009 0.000 0.195 32 E C 0.528 177.083 176.600 -0.076 0.000 1.010 32 E CA 0.523 56.886 56.400 -0.063 0.000 0.856 32 E CB -0.141 29.517 29.700 -0.070 0.000 0.795 32 E HN 0.257 nan 8.360 nan 0.000 0.504 33 L N -1.198 119.966 121.223 -0.097 0.000 2.350 33 L HA 0.567 4.902 4.340 -0.009 0.000 0.260 33 L C 0.725 177.577 176.870 -0.030 0.000 1.015 33 L CA -1.329 53.450 54.840 -0.102 0.000 0.821 33 L CB 1.882 43.749 42.059 -0.320 0.000 1.370 33 L HN -0.025 nan 8.230 nan 0.000 0.416 34 G N -0.215 108.604 108.800 0.031 0.000 2.588 34 G HA2 0.421 4.376 3.960 -0.009 0.000 0.278 34 G HA3 0.421 4.376 3.960 -0.009 0.000 0.278 34 G C 0.076 175.020 174.900 0.073 0.000 1.307 34 G CA -0.062 45.058 45.100 0.033 0.000 1.016 34 G HN 0.644 nan 8.290 nan 0.000 0.503 35 T N -1.677 112.885 114.554 0.014 0.000 2.802 35 T HA 0.125 4.470 4.350 -0.009 0.000 0.305 35 T C 1.722 176.330 174.700 -0.153 0.000 1.053 35 T CA -0.417 61.675 62.100 -0.013 0.000 1.058 35 T CB 0.671 69.529 68.868 -0.017 0.000 0.988 35 T HN 0.235 nan 8.240 nan 0.000 0.539 36 L N 0.168 121.225 121.223 -0.275 0.000 2.046 36 L HA -0.058 4.277 4.340 -0.009 0.000 0.208 36 L C 3.263 179.418 176.870 -1.192 0.000 1.077 36 L CA 1.554 55.874 54.840 -0.867 0.000 0.747 36 L CB -0.546 41.020 42.059 -0.822 0.000 0.896 36 L HN 0.765 nan 8.230 nan 0.000 0.432 37 R N 0.566 120.739 120.500 -0.545 0.000 2.091 37 R HA -0.204 4.130 4.340 -0.009 0.000 0.238 37 R C 2.293 178.451 176.300 -0.236 0.000 1.136 37 R CA 1.649 57.581 56.100 -0.280 0.000 0.959 37 R CB -0.030 30.315 30.300 0.074 0.000 0.856 37 R HN 0.299 nan 8.270 nan 0.000 0.437 38 K N 0.199 120.485 120.400 -0.190 0.000 2.097 38 K HA -0.159 4.156 4.320 -0.009 0.000 0.206 38 K C 2.053 178.560 176.600 -0.155 0.000 1.049 38 K CA 1.141 57.361 56.287 -0.111 0.000 0.933 38 K CB -0.225 32.236 32.500 -0.065 0.000 0.717 38 K HN 0.118 nan 8.250 nan 0.000 0.442 39 L N 0.642 121.663 121.223 -0.336 0.000 2.017 39 L HA -0.154 4.180 4.340 -0.009 0.000 0.208 39 L C 1.874 178.619 176.870 -0.207 0.000 1.073 39 L CA 1.786 56.397 54.840 -0.381 0.000 0.745 39 L CB -0.489 41.096 42.059 -0.789 0.000 0.894 39 L HN -0.012 nan 8.230 nan 0.000 0.432 40 F N -0.090 119.697 119.950 -0.272 0.000 2.134 40 F HA -0.131 4.391 4.527 -0.009 0.000 0.299 40 F C 2.465 178.187 175.800 -0.130 0.000 1.097 40 F CA 1.062 58.911 58.000 -0.252 0.000 1.264 40 F CB -1.149 37.622 39.000 -0.382 0.000 1.001 40 F HN 0.063 nan 8.300 nan 0.000 0.479 41 I N -0.592 120.030 120.570 0.087 0.000 2.208 41 I HA -0.349 3.816 4.170 -0.009 0.000 0.245 41 I C 2.583 178.753 176.117 0.089 0.000 1.097 41 I CA 1.803 63.149 61.300 0.077 0.000 1.363 41 I CB -0.552 37.485 38.000 0.063 0.000 1.051 41 I HN 0.164 nan 8.210 nan 0.000 0.413 42 H N 1.217 120.279 119.070 -0.013 0.000 2.321 42 H HA -0.156 4.395 4.556 -0.009 0.000 0.300 42 H C 2.145 177.508 175.328 0.058 0.000 1.087 42 H CA 1.812 57.866 56.048 0.010 0.000 1.319 42 H CB 0.053 29.788 29.762 -0.045 0.000 1.379 42 H HN 0.088 nan 8.280 nan 0.000 0.501 43 I N 0.119 120.654 120.570 -0.059 0.000 2.163 43 I HA -0.232 3.933 4.170 -0.009 0.000 0.243 43 I C 2.434 178.536 176.117 -0.024 0.000 1.085 43 I CA 0.971 62.237 61.300 -0.057 0.000 1.347 43 I CB -1.022 36.982 38.000 0.006 0.000 1.044 43 I HN 0.246 nan 8.210 nan 0.000 0.408 44 V N 0.858 120.768 119.914 -0.006 0.000 2.295 44 V HA -0.275 3.840 4.120 -0.009 0.000 0.246 44 V C 2.763 178.843 176.094 -0.024 0.000 1.049 44 V CA 1.976 64.273 62.300 -0.005 0.000 1.024 44 V CB -0.798 31.029 31.823 0.007 0.000 0.648 44 V HN 0.387 nan 8.190 nan 0.000 0.447 45 R N -0.208 120.274 120.500 -0.029 0.000 2.083 45 R HA -0.155 4.179 4.340 -0.009 0.000 0.237 45 R C 2.193 178.430 176.300 -0.105 0.000 1.137 45 R CA 1.955 58.028 56.100 -0.044 0.000 0.951 45 R CB -0.334 29.969 30.300 0.005 0.000 0.851 45 R HN 0.397 nan 8.270 nan 0.000 0.434 46 V N 0.819 120.658 119.914 -0.126 0.000 2.379 46 V HA -0.180 3.935 4.120 -0.009 0.000 0.245 46 V C 2.404 178.404 176.094 -0.156 0.000 1.044 46 V CA 1.807 64.008 62.300 -0.164 0.000 1.036 46 V CB -0.515 31.222 31.823 -0.143 0.000 0.664 46 V HN 0.375 nan 8.190 nan 0.000 0.453 47 R N 0.112 120.618 120.500 0.010 0.000 2.083 47 R HA -0.193 4.142 4.340 -0.009 0.000 0.237 47 R C 2.073 178.376 176.300 0.005 0.000 1.137 47 R CA 1.936 58.096 56.100 0.099 0.000 0.951 47 R CB -0.474 29.884 30.300 0.097 0.000 0.851 47 R HN 0.494 nan 8.270 nan 0.000 0.434 48 D N -0.065 120.297 120.400 -0.063 0.000 2.178 48 D HA -0.096 4.539 4.640 -0.009 0.000 0.202 48 D C 1.924 178.117 176.300 -0.178 0.000 0.974 48 D CA 0.804 54.751 54.000 -0.089 0.000 0.841 48 D CB -0.091 40.664 40.800 -0.075 0.000 0.953 48 D HN 0.006 nan 8.370 nan 0.000 0.478 49 V N 0.583 120.301 119.914 -0.326 0.000 2.295 49 V HA -0.265 3.850 4.120 -0.009 0.000 0.246 49 V C 2.027 177.839 176.094 -0.470 0.000 1.049 49 V CA 1.400 63.365 62.300 -0.559 0.000 1.024 49 V CB -0.609 30.547 31.823 -1.112 0.000 0.648 49 V HN 0.166 nan 8.190 nan 0.000 0.447 50 Y N 0.234 120.384 120.300 -0.251 0.000 2.293 50 Y HA -0.126 4.419 4.550 -0.008 0.000 0.291 50 Y C 2.630 178.399 175.900 -0.218 0.000 1.137 50 Y CA 1.416 59.396 58.100 -0.199 0.000 1.202 50 Y CB -0.637 37.771 38.460 -0.087 0.000 0.990 50 Y HN 0.132 nan 8.280 nan 0.000 0.537 51 R N 0.569 121.048 120.500 -0.034 0.000 2.073 51 R HA -0.177 4.157 4.340 -0.009 0.000 0.234 51 R C 1.327 177.578 176.300 -0.081 0.000 1.134 51 R CA 2.127 58.184 56.100 -0.072 0.000 0.952 51 R CB -0.282 30.000 30.300 -0.030 0.000 0.850 51 R HN 0.231 nan 8.270 nan 0.000 0.433 52 D N -0.619 119.723 120.400 -0.097 0.000 2.178 52 D HA -0.060 4.575 4.640 -0.009 0.000 0.202 52 D C 1.705 177.943 176.300 -0.104 0.000 0.974 52 D CA 1.346 55.291 54.000 -0.092 0.000 0.841 52 D CB -0.433 40.298 40.800 -0.114 0.000 0.953 52 D HN 0.511 nan 8.370 nan 0.000 0.478 53 G N 0.752 109.472 108.800 -0.133 0.000 2.418 53 G HA2 -0.193 3.762 3.960 -0.009 0.000 0.217 53 G HA3 -0.193 3.762 3.960 -0.009 0.000 0.217 53 G C 1.759 176.569 174.900 -0.150 0.000 1.158 53 G CA 0.251 45.266 45.100 -0.142 0.000 0.771 53 G HN 0.249 nan 8.290 nan 0.000 0.545 54 L N -0.122 121.024 121.223 -0.129 0.000 2.083 54 L HA -0.053 4.281 4.340 -0.009 0.000 0.209 54 L C 2.959 179.878 176.870 0.082 0.000 1.083 54 L CA 1.284 56.074 54.840 -0.084 0.000 0.752 54 L CB -0.227 41.705 42.059 -0.213 0.000 0.899 54 L HN 0.161 nan 8.230 nan 0.000 0.433 55 K N -0.683 119.744 120.400 0.045 0.000 2.057 55 K HA -0.122 4.193 4.320 -0.009 0.000 0.206 55 K C 2.069 178.786 176.600 0.196 0.000 1.050 55 K CA 1.907 58.263 56.287 0.115 0.000 0.935 55 K CB -0.148 32.382 32.500 0.050 0.000 0.715 55 K HN 0.447 nan 8.250 nan 0.000 0.439 56 T N -3.965 110.631 114.554 0.070 0.000 3.037 56 T HA 0.197 4.542 4.350 -0.009 0.000 0.251 56 T C 1.404 176.044 174.700 -0.100 0.000 1.079 56 T CA 0.585 62.711 62.100 0.044 0.000 1.067 56 T CB 0.744 69.596 68.868 -0.026 0.000 0.948 56 T HN 0.329 nan 8.240 nan 0.000 0.496 57 G N 0.305 108.838 108.800 -0.445 0.000 2.175 57 G HA2 -0.171 3.783 3.960 -0.009 0.000 0.244 57 G HA3 -0.171 3.783 3.960 -0.009 0.000 0.244 57 G C 0.110 174.715 174.900 -0.492 0.000 0.982 57 G CA 0.160 44.663 45.100 -0.995 0.000 0.641 57 G HN 1.028 nan 8.290 nan 0.000 0.527 58 S N -0.354 115.170 115.700 -0.294 0.000 2.619 58 S HA 0.699 5.163 4.470 -0.009 0.000 0.280 58 S C -0.187 174.307 174.600 -0.178 0.000 1.150 58 S CA -0.672 57.396 58.200 -0.220 0.000 0.978 58 S CB 0.865 63.963 63.200 -0.170 0.000 1.041 58 S HN 0.518 nan 8.310 nan 0.000 0.485 59 I N 4.616 125.090 120.570 -0.159 0.000 2.395 59 I HA 0.375 4.539 4.170 -0.009 0.000 0.289 59 I C -0.057 175.958 176.117 -0.170 0.000 1.023 59 I CA -0.304 60.895 61.300 -0.169 0.000 1.350 59 I CB 0.749 38.704 38.000 -0.076 0.000 1.409 59 I HN 0.339 nan 8.210 nan 0.000 0.507 60 K N 7.454 127.699 120.400 -0.260 0.000 2.592 60 K HA 0.376 4.691 4.320 -0.009 0.000 0.212 60 K C -0.871 175.574 176.600 -0.257 0.000 1.013 60 K CA -0.467 55.711 56.287 -0.182 0.000 1.034 60 K CB 0.720 33.138 32.500 -0.138 0.000 1.292 60 K HN 0.253 nan 8.250 nan 0.000 0.521 61 F N 2.787 122.675 119.950 -0.105 0.000 2.406 61 F HA 0.175 4.696 4.527 -0.009 0.000 0.327 61 F C 0.062 175.823 175.800 -0.065 0.000 1.153 61 F CA -1.166 56.773 58.000 -0.101 0.000 1.218 61 F CB 0.225 39.165 39.000 -0.100 0.000 1.215 61 F HN 0.351 nan 8.300 nan 0.000 0.570 62 P HA 0.211 nan 4.420 nan 0.000 0.224 62 P C 0.326 177.714 177.300 0.147 0.000 1.157 62 P CA 1.122 64.357 63.100 0.225 0.000 0.799 62 P CB 0.241 32.011 31.700 0.115 0.000 0.809 63 G N -0.017 108.785 108.800 0.002 0.000 2.409 63 G HA2 -0.091 3.863 3.960 -0.009 0.000 0.421 63 G HA3 -0.091 3.863 3.960 -0.009 0.000 0.421 63 G C -1.124 173.761 174.900 -0.026 0.000 1.259 63 G CA -0.924 44.137 45.100 -0.066 0.000 1.011 63 G HN 0.301 nan 8.290 nan 0.000 0.497 64 R N -0.693 119.788 120.500 -0.032 0.000 2.536 64 R HA 0.642 4.976 4.340 -0.009 0.000 0.279 64 R C 0.741 177.046 176.300 0.009 0.000 1.001 64 R CA -0.745 55.348 56.100 -0.012 0.000 1.027 64 R CB 0.977 31.266 30.300 -0.017 0.000 1.096 64 R HN 0.476 nan 8.270 nan 0.000 0.502 65 L N 1.485 122.717 121.223 0.015 0.000 2.476 65 L HA 0.131 4.465 4.340 -0.009 0.000 0.264 65 L C 0.758 177.645 176.870 0.029 0.000 1.224 65 L CA -0.208 54.647 54.840 0.024 0.000 0.821 65 L CB 0.296 42.368 42.059 0.021 0.000 1.101 65 L HN 0.693 nan 8.230 nan 0.000 0.488 66 A N 1.559 124.402 122.820 0.038 0.000 2.498 66 A HA 0.146 4.461 4.320 -0.009 0.000 0.239 66 A C 0.431 178.043 177.584 0.046 0.000 1.068 66 A CA -0.037 52.028 52.037 0.048 0.000 0.766 66 A CB 0.270 19.304 19.000 0.057 0.000 1.003 66 A HN 0.663 nan 8.150 nan 0.000 0.497 67 S N 0.425 116.162 115.700 0.062 0.000 2.552 67 S HA 0.019 4.483 4.470 -0.009 0.000 0.289 67 S C 0.473 175.094 174.600 0.035 0.000 1.304 67 S CA -0.090 58.149 58.200 0.066 0.000 1.063 67 S CB 0.078 63.363 63.200 0.142 0.000 0.848 67 S HN 0.605 nan 8.310 nan 0.000 0.499 68 D N 3.375 123.775 120.400 -0.000 0.000 2.339 68 D HA 0.166 4.801 4.640 -0.009 0.000 0.217 68 D C 1.760 178.019 176.300 -0.067 0.000 1.050 68 D CA 0.903 54.891 54.000 -0.019 0.000 0.856 68 D CB 0.274 41.062 40.800 -0.019 0.000 0.922 68 D HN 0.811 nan 8.370 nan 0.000 0.518 69 E N -0.030 120.081 120.200 -0.148 0.000 2.399 69 E HA 0.024 4.368 4.350 -0.009 0.000 0.205 69 E C 0.527 176.891 176.600 -0.393 0.000 0.906 69 E CA 0.261 56.468 56.400 -0.322 0.000 0.998 69 E CB 0.089 29.481 29.700 -0.514 0.000 1.002 69 E HN 0.224 nan 8.360 nan 0.000 0.501 70 H N 0.038 119.118 119.070 0.017 0.000 2.495 70 H HA 0.483 5.034 4.556 -0.009 0.000 0.348 70 H C -0.272 175.076 175.328 0.034 0.000 1.113 70 H CA -0.958 55.102 56.048 0.019 0.000 1.195 70 H CB 1.332 31.102 29.762 0.013 0.000 1.521 70 H HN 0.156 nan 8.280 nan 0.000 0.509 71 R N 1.378 121.976 120.500 0.163 0.000 2.679 71 R HA -0.064 4.270 4.340 -0.009 0.000 0.268 71 R C 1.225 177.607 176.300 0.137 0.000 1.044 71 R CA -0.398 55.781 56.100 0.132 0.000 1.105 71 R CB 0.945 31.309 30.300 0.108 0.000 0.989 71 R HN 0.350 nan 8.270 nan 0.000 0.447 72 L N 3.401 124.727 121.223 0.170 0.000 2.083 72 L HA -0.173 4.162 4.340 -0.009 0.000 0.209 72 L C 1.949 178.848 176.870 0.049 0.000 1.083 72 L CA 1.510 56.432 54.840 0.136 0.000 0.752 72 L CB -0.666 41.527 42.059 0.224 0.000 0.899 72 L HN 0.657 nan 8.230 nan 0.000 0.433 73 L N -0.493 120.790 121.223 0.101 0.000 2.042 73 L HA -0.238 4.097 4.340 -0.009 0.000 0.210 73 L C 2.063 178.922 176.870 -0.018 0.000 1.076 73 L CA 1.940 56.788 54.840 0.012 0.000 0.749 73 L CB -0.854 41.259 42.059 0.089 0.000 0.893 73 L HN 0.318 nan 8.230 nan 0.000 0.432 74 D N -0.725 119.685 120.400 0.017 0.000 2.144 74 D HA -0.151 4.484 4.640 -0.009 0.000 0.200 74 D C 2.104 178.380 176.300 -0.040 0.000 0.978 74 D CA 0.954 54.948 54.000 -0.010 0.000 0.833 74 D CB -0.061 40.747 40.800 0.013 0.000 0.961 74 D HN 0.412 nan 8.370 nan 0.000 0.470 75 E N 0.455 120.645 120.200 -0.016 0.000 2.106 75 E HA -0.076 4.269 4.350 -0.009 0.000 0.192 75 E C 2.483 179.057 176.600 -0.044 0.000 0.984 75 E CA 0.206 56.589 56.400 -0.028 0.000 0.806 75 E CB -0.194 29.517 29.700 0.019 0.000 0.750 75 E HN 0.357 nan 8.360 nan 0.000 0.458 76 L N 0.639 121.821 121.223 -0.068 0.000 2.083 76 L HA -0.201 4.134 4.340 -0.009 0.000 0.209 76 L C 2.561 179.392 176.870 -0.065 0.000 1.083 76 L CA 1.167 55.952 54.840 -0.092 0.000 0.752 76 L CB -0.247 41.697 42.059 -0.192 0.000 0.899 76 L HN 0.065 nan 8.230 nan 0.000 0.433 77 E N 0.301 120.464 120.200 -0.062 0.000 2.047 77 E HA -0.229 4.115 4.350 -0.009 0.000 0.191 77 E C 2.293 178.872 176.600 -0.034 0.000 0.987 77 E CA 1.146 57.520 56.400 -0.043 0.000 0.799 77 E CB -0.052 29.623 29.700 -0.041 0.000 0.752 77 E HN 0.157 nan 8.360 nan 0.000 0.449 78 R N 0.715 121.184 120.500 -0.052 0.000 2.073 78 R HA -0.082 4.253 4.340 -0.009 0.000 0.234 78 R C 1.067 177.350 176.300 -0.029 0.000 1.134 78 R CA 1.220 57.285 56.100 -0.059 0.000 0.952 78 R CB -0.500 29.738 30.300 -0.105 0.000 0.850 78 R HN 0.290 nan 8.270 nan 0.000 0.433 82 E N 1.106 121.350 120.200 0.073 0.000 2.152 82 E HA -0.121 4.224 4.350 -0.009 0.000 0.192 82 E C 1.973 178.660 176.600 0.145 0.000 0.983 82 E CA 0.877 57.335 56.400 0.096 0.000 0.818 82 E CB 0.201 29.920 29.700 0.032 0.000 0.758 82 E HN 0.035 nan 8.360 nan 0.000 0.467 83 L N 0.761 122.059 121.223 0.125 0.000 2.027 83 L HA -0.131 4.203 4.340 -0.009 0.000 0.206 83 L C 2.201 179.212 176.870 0.235 0.000 1.074 83 L CA 1.356 56.274 54.840 0.131 0.000 0.745 83 L CB -0.466 41.693 42.059 0.166 0.000 0.898 83 L HN -0.082 nan 8.230 nan 0.000 0.433 84 V N -0.349 119.729 119.914 0.272 0.000 2.282 84 V HA -0.344 3.771 4.120 -0.009 0.000 0.249 84 V C 2.384 178.640 176.094 0.269 0.000 1.057 84 V CA 2.332 64.808 62.300 0.293 0.000 1.032 84 V CB -0.903 31.041 31.823 0.202 0.000 0.645 84 V HN 0.536 nan 8.190 nan 0.000 0.447 85 F N 0.996 121.007 119.950 0.103 0.000 2.134 85 F HA -0.152 4.370 4.527 -0.009 0.000 0.299 85 F C 2.484 178.324 175.800 0.067 0.000 1.097 85 F CA 1.805 59.849 58.000 0.072 0.000 1.264 85 F CB -0.156 38.867 39.000 0.039 0.000 1.001 85 F HN 0.142 nan 8.300 nan 0.000 0.479 86 E N -0.202 120.059 120.200 0.102 0.000 2.150 86 E HA -0.186 4.159 4.350 -0.009 0.000 0.193 86 E C 2.223 178.775 176.600 -0.080 0.000 0.985 86 E CA 1.067 57.444 56.400 -0.038 0.000 0.814 86 E CB -0.760 28.911 29.700 -0.049 0.000 0.752 86 E HN 0.413 nan 8.360 nan 0.000 0.466 87 F N 1.569 121.510 119.950 -0.014 0.000 2.186 87 F HA -0.097 4.426 4.527 -0.007 0.000 0.299 87 F C 2.305 178.063 175.800 -0.070 0.000 1.090 87 F CA 1.104 59.093 58.000 -0.019 0.000 1.307 87 F CB -0.106 38.894 39.000 -0.000 0.000 1.019 87 F HN -0.063 nan 8.300 nan 0.000 0.489 88 K N -0.534 119.904 120.400 0.064 0.000 2.097 88 K HA -0.142 4.173 4.320 -0.009 0.000 0.205 88 K C 1.807 178.314 176.600 -0.154 0.000 1.050 88 K CA 1.019 57.268 56.287 -0.063 0.000 0.938 88 K CB -0.118 32.301 32.500 -0.135 0.000 0.718 88 K HN 0.256 nan 8.250 nan 0.000 0.442 89 Q N -0.134 119.505 119.800 -0.269 0.000 2.384 89 Q HA 0.033 4.368 4.340 -0.009 0.000 0.207 89 Q C 0.674 176.589 176.000 -0.142 0.000 0.904 89 Q CA 0.266 55.902 55.803 -0.279 0.000 0.933 89 Q CB 0.492 28.938 28.738 -0.486 0.000 1.077 89 Q HN 0.105 nan 8.270 nan 0.000 0.522 90 T N 1.378 115.887 114.554 -0.074 0.000 2.932 90 T HA 0.098 4.442 4.350 -0.009 0.000 0.312 90 T C 1.000 175.675 174.700 -0.041 0.000 1.071 90 T CA 0.746 62.831 62.100 -0.027 0.000 1.128 90 T CB 0.598 69.511 68.868 0.074 0.000 0.984 90 T HN 0.370 nan 8.240 nan 0.000 0.549 91 T N 1.795 116.281 114.554 -0.114 0.000 3.091 91 T HA 0.344 4.689 4.350 -0.009 0.000 0.277 91 T C 0.211 174.854 174.700 -0.095 0.000 0.996 91 T CA -0.492 61.543 62.100 -0.108 0.000 0.897 91 T CB -0.256 68.521 68.868 -0.151 0.000 1.109 91 T HN 0.361 nan 8.240 nan 0.000 0.534 92 F N 3.036 122.990 119.950 0.007 0.000 2.506 92 F HA 0.397 4.918 4.527 -0.009 0.000 0.351 92 F C 1.550 177.368 175.800 0.031 0.000 1.136 92 F CA -0.707 57.304 58.000 0.020 0.000 1.298 92 F CB 0.525 39.536 39.000 0.019 0.000 1.145 92 F HN 0.012 nan 8.300 nan 0.000 0.593 93 N N 0.173 119.031 118.700 0.263 0.000 2.402 93 N HA -0.030 4.704 4.740 -0.009 0.000 0.174 93 N C 0.075 175.674 175.510 0.149 0.000 1.027 93 N CA 0.495 53.640 53.050 0.157 0.000 0.891 93 N CB 0.454 39.006 38.487 0.108 0.000 1.016 93 N HN 0.397 nan 8.380 nan 0.000 0.439 94 S N 0.105 115.908 115.700 0.172 0.000 2.546 94 S HA 0.599 5.064 4.470 -0.009 0.000 0.274 94 S C -1.718 172.927 174.600 0.074 0.000 1.121 94 S CA -0.656 57.635 58.200 0.152 0.000 0.887 94 S CB 0.964 64.279 63.200 0.192 0.000 1.094 94 S HN -0.097 nan 8.310 nan 0.000 0.474 95 I N 3.740 124.325 120.570 0.025 0.000 2.436 95 I HA 0.424 4.588 4.170 -0.009 0.000 0.289 95 I C 0.361 176.373 176.117 -0.174 0.000 1.010 95 I CA -0.696 60.521 61.300 -0.139 0.000 1.098 95 I CB 1.586 39.511 38.000 -0.125 0.000 1.266 95 I HN 0.728 nan 8.210 nan 0.000 0.434 99 E N 0.217 120.390 120.200 -0.045 0.000 2.435 99 E HA 0.232 4.576 4.350 -0.009 0.000 0.195 99 E C 0.940 177.550 176.600 0.017 0.000 1.029 99 E CA 0.770 57.167 56.400 -0.006 0.000 0.865 99 E CB -0.297 29.419 29.700 0.026 0.000 0.833 99 E HN 0.375 nan 8.360 nan 0.000 0.510 100 N N -0.934 117.742 118.700 -0.040 0.000 2.477 100 N HA 0.524 5.258 4.740 -0.009 0.000 0.284 100 N C -1.271 174.174 175.510 -0.108 0.000 1.182 100 N CA -0.480 52.591 53.050 0.036 0.000 0.949 100 N CB 0.850 39.359 38.487 0.036 0.000 1.204 100 N HN 0.238 nan 8.380 nan 0.000 0.526 101 Y N 0.022 120.327 120.300 0.009 0.000 2.391 101 Y HA 0.474 5.019 4.550 -0.009 0.000 0.341 101 Y C -0.259 175.647 175.900 0.011 0.000 0.965 101 Y CA -0.656 57.446 58.100 0.003 0.000 1.067 101 Y CB 1.425 39.884 38.460 -0.001 0.000 1.199 101 Y HN 0.162 nan 8.280 nan 0.000 0.450 102 L N 3.302 124.594 121.223 0.115 0.000 2.307 102 L HA 0.514 4.848 4.340 -0.009 0.000 0.284 102 L C 0.341 177.268 176.870 0.095 0.000 1.023 102 L CA -0.798 54.093 54.840 0.085 0.000 0.810 102 L CB 1.571 43.660 42.059 0.051 0.000 1.231 102 L HN 0.731 nan 8.230 nan 0.000 0.423 103 S N 2.996 118.746 115.700 0.084 0.000 2.589 103 S HA 0.349 4.814 4.470 -0.009 0.000 0.265 103 S C 0.559 175.213 174.600 0.089 0.000 1.342 103 S CA -0.865 57.385 58.200 0.082 0.000 1.005 103 S CB 0.702 63.939 63.200 0.062 0.000 0.909 103 S HN 0.299 nan 8.310 nan 0.000 0.555 107 L N 2.187 123.431 121.223 0.035 0.000 2.056 107 L HA 0.063 4.398 4.340 -0.009 0.000 0.207 107 L C 2.131 179.027 176.870 0.042 0.000 1.078 107 L CA 1.608 56.456 54.840 0.012 0.000 0.749 107 L CB -0.339 41.763 42.059 0.071 0.000 0.901 107 L HN 0.305 nan 8.230 nan 0.000 0.433 108 L N -0.795 120.462 121.223 0.058 0.000 2.042 108 L HA -0.109 4.226 4.340 -0.009 0.000 0.210 108 L C 2.267 179.049 176.870 -0.146 0.000 1.076 108 L CA 1.851 56.549 54.840 -0.237 0.000 0.749 108 L CB -0.967 40.821 42.059 -0.451 0.000 0.893 108 L HN 0.379 nan 8.230 nan 0.000 0.432 109 G N -1.600 107.151 108.800 -0.083 0.000 2.421 109 G HA2 -0.247 3.707 3.960 -0.009 0.000 0.216 109 G HA3 -0.247 3.707 3.960 -0.009 0.000 0.216 109 G C 1.443 176.322 174.900 -0.036 0.000 1.171 109 G CA 1.123 46.191 45.100 -0.053 0.000 0.775 109 G HN 0.396 nan 8.290 nan 0.000 0.543 110 T N 0.789 115.313 114.554 -0.049 0.000 2.720 110 T HA -0.118 4.226 4.350 -0.009 0.000 0.268 110 T C 2.553 177.243 174.700 -0.017 0.000 1.037 110 T CA 1.251 63.325 62.100 -0.043 0.000 1.144 110 T CB -0.250 68.556 68.868 -0.103 0.000 0.864 110 T HN 0.058 nan 8.240 nan 0.000 0.444 111 V N 1.331 121.199 119.914 -0.077 0.000 2.261 111 V HA -0.144 3.970 4.120 -0.009 0.000 0.246 111 V C 2.378 178.535 176.094 0.105 0.000 1.047 111 V CA 1.558 63.880 62.300 0.037 0.000 1.015 111 V CB -0.554 31.318 31.823 0.081 0.000 0.642 111 V HN 0.491 nan 8.190 nan 0.000 0.446 112 I N -0.472 120.117 120.570 0.032 0.000 2.226 112 I HA -0.304 3.861 4.170 -0.009 0.000 0.245 112 I C 2.654 178.789 176.117 0.029 0.000 1.100 112 I CA 1.798 63.115 61.300 0.027 0.000 1.374 112 I CB -0.411 37.586 38.000 -0.004 0.000 1.057 112 I HN 0.391 nan 8.210 nan 0.000 0.413 113 Q N 0.258 120.077 119.800 0.033 0.000 2.084 113 Q HA -0.286 4.048 4.340 -0.009 0.000 0.202 113 Q C 2.354 178.385 176.000 0.052 0.000 0.978 113 Q CA 1.641 57.458 55.803 0.023 0.000 0.844 113 Q CB -0.181 28.571 28.738 0.024 0.000 0.898 113 Q HN 0.581 nan 8.270 nan 0.000 0.426 114 H N -0.159 118.923 119.070 0.020 0.000 2.353 114 H HA -0.112 4.439 4.556 -0.009 0.000 0.300 114 H C 1.659 177.035 175.328 0.081 0.000 1.090 114 H CA 1.437 57.520 56.048 0.058 0.000 1.327 114 H CB 0.457 30.321 29.762 0.169 0.000 1.383 114 H HN 0.297 nan 8.280 nan 0.000 0.508 115 E N 0.093 120.301 120.200 0.013 0.000 2.058 115 E HA -0.129 4.215 4.350 -0.009 0.000 0.194 115 E C 2.433 178.966 176.600 -0.112 0.000 0.997 115 E CA 0.961 57.336 56.400 -0.041 0.000 0.801 115 E CB -0.725 28.977 29.700 0.004 0.000 0.746 115 E HN 0.634 nan 8.360 nan 0.000 0.450 116 G N 1.414 110.132 108.800 -0.137 0.000 2.418 116 G HA2 -0.227 3.728 3.960 -0.009 0.000 0.217 116 G HA3 -0.227 3.728 3.960 -0.009 0.000 0.217 116 G C 1.793 176.568 174.900 -0.207 0.000 1.158 116 G CA 0.727 45.691 45.100 -0.228 0.000 0.771 116 G HN 0.183 nan 8.290 nan 0.000 0.545 117 I N 0.088 120.549 120.570 -0.182 0.000 2.163 117 I HA -0.213 3.951 4.170 -0.009 0.000 0.243 117 I C 2.614 178.617 176.117 -0.190 0.000 1.085 117 I CA 1.159 62.334 61.300 -0.209 0.000 1.347 117 I CB -0.267 37.580 38.000 -0.255 0.000 1.044 117 I HN 0.178 nan 8.210 nan 0.000 0.408 118 H N 0.488 119.523 119.070 -0.058 0.000 2.423 118 H HA -0.122 4.429 4.556 -0.009 0.000 0.297 118 H C 2.272 177.690 175.328 0.151 0.000 1.075 118 H CA 1.198 57.287 56.048 0.067 0.000 1.342 118 H CB -0.223 29.535 29.762 -0.005 0.000 1.395 118 H HN 0.488 nan 8.280 nan 0.000 0.530 119 Q N -0.254 119.587 119.800 0.068 0.000 2.061 119 Q HA -0.095 4.240 4.340 -0.009 0.000 0.204 119 Q C 2.637 178.613 176.000 -0.041 0.000 0.984 119 Q CA 1.350 57.094 55.803 -0.099 0.000 0.846 119 Q CB -0.246 28.120 28.738 -0.620 0.000 0.902 119 Q HN 0.461 nan 8.270 nan 0.000 0.421 120 G N 0.465 109.201 108.800 -0.107 0.000 2.418 120 G HA2 -0.284 3.671 3.960 -0.009 0.000 0.217 120 G HA3 -0.284 3.671 3.960 -0.009 0.000 0.217 120 G C 1.221 176.189 174.900 0.112 0.000 1.158 120 G CA 0.646 45.721 45.100 -0.042 0.000 0.771 120 G HN 0.284 nan 8.290 nan 0.000 0.545 121 Q N -0.763 119.099 119.800 0.102 0.000 2.061 121 Q HA -0.141 4.194 4.340 -0.009 0.000 0.204 121 Q C 2.277 178.277 176.000 -0.001 0.000 0.984 121 Q CA 1.542 57.367 55.803 0.038 0.000 0.846 121 Q CB -0.259 28.500 28.738 0.035 0.000 0.902 121 Q HN 0.655 nan 8.270 nan 0.000 0.421 122 Y N -1.251 119.166 120.300 0.196 0.000 2.457 122 Y HA -0.183 4.362 4.550 -0.009 0.000 0.292 122 Y C 1.935 178.004 175.900 0.281 0.000 1.125 122 Y CA 0.709 58.933 58.100 0.207 0.000 1.254 122 Y CB -0.237 38.347 38.460 0.206 0.000 1.012 122 Y HN 0.230 nan 8.280 nan 0.000 0.555 123 Y N 0.079 120.617 120.300 0.397 0.000 2.081 123 Y HA -0.318 4.227 4.550 -0.008 0.000 0.280 123 Y C 2.160 178.157 175.900 0.161 0.000 1.163 123 Y CA 2.003 60.311 58.100 0.346 0.000 1.135 123 Y CB -0.694 37.914 38.460 0.247 0.000 0.970 123 Y HN -0.093 nan 8.280 nan 0.000 0.498 124 V N 0.670 120.649 119.914 0.108 0.000 2.307 124 V HA -0.293 3.822 4.120 -0.009 0.000 0.245 124 V C 2.739 178.767 176.094 -0.111 0.000 1.045 124 V CA 1.794 64.065 62.300 -0.050 0.000 1.024 124 V CB -1.673 30.179 31.823 0.050 0.000 0.651 124 V HN 0.599 nan 8.190 nan 0.000 0.449 125 A N -0.122 122.637 122.820 -0.102 0.000 1.902 125 A HA -0.143 4.171 4.320 -0.009 0.000 0.217 125 A C 2.232 179.782 177.584 -0.056 0.000 1.181 125 A CA 1.780 53.750 52.037 -0.111 0.000 0.623 125 A CB -0.532 18.341 19.000 -0.211 0.000 0.818 125 A HN 0.497 nan 8.150 nan 0.000 0.443 126 L N -0.824 120.384 121.223 -0.026 0.000 2.056 126 L HA -0.173 4.162 4.340 -0.009 0.000 0.207 126 L C 2.584 179.398 176.870 -0.094 0.000 1.078 126 L CA 1.243 56.062 54.840 -0.035 0.000 0.749 126 L CB -0.478 41.563 42.059 -0.030 0.000 0.901 126 L HN 0.248 nan 8.230 nan 0.000 0.433 127 K N 0.325 120.613 120.400 -0.186 0.000 2.032 127 K HA -0.201 4.114 4.320 -0.009 0.000 0.209 127 K C 2.019 178.554 176.600 -0.108 0.000 1.048 127 K CA 1.536 57.709 56.287 -0.190 0.000 0.927 127 K CB -0.370 31.931 32.500 -0.332 0.000 0.712 127 K HN 0.476 nan 8.250 nan 0.000 0.441 128 Q N 0.226 119.969 119.800 -0.096 0.000 2.311 128 Q HA -0.037 4.298 4.340 -0.009 0.000 0.203 128 Q C 1.680 177.656 176.000 -0.041 0.000 0.954 128 Q CA 1.281 57.048 55.803 -0.059 0.000 0.885 128 Q CB 0.133 28.838 28.738 -0.054 0.000 0.963 128 Q HN 0.326 nan 8.270 nan 0.000 0.471 129 S N -1.565 114.112 115.700 -0.039 0.000 2.556 129 S HA 0.261 4.726 4.470 -0.009 0.000 0.216 129 S C 1.321 175.911 174.600 -0.016 0.000 0.970 129 S CA 0.234 58.422 58.200 -0.021 0.000 0.912 129 S CB 0.725 63.919 63.200 -0.009 0.000 0.790 129 S HN 0.440 nan 8.310 nan 0.000 0.504 130 G N 1.229 110.014 108.800 -0.025 0.000 2.143 130 G HA2 -0.234 3.721 3.960 -0.009 0.000 0.248 130 G HA3 -0.234 3.721 3.960 -0.009 0.000 0.248 130 G C -0.070 174.820 174.900 -0.016 0.000 0.991 130 G CA 0.239 45.327 45.100 -0.019 0.000 0.689 130 G HN 0.603 nan 8.290 nan 0.000 0.522 131 I N 1.158 121.717 120.570 -0.018 0.000 2.342 131 I HA 0.194 4.359 4.170 -0.009 0.000 0.291 131 I C 0.300 176.397 176.117 -0.035 0.000 1.010 131 I CA -1.051 60.241 61.300 -0.014 0.000 1.308 131 I CB 0.721 38.722 38.000 0.002 0.000 1.400 131 I HN -0.020 nan 8.210 nan 0.000 0.488 132 N N 6.624 125.305 118.700 -0.031 0.000 2.412 132 N HA 0.125 4.859 4.740 -0.009 0.000 0.254 132 N C -0.329 175.125 175.510 -0.093 0.000 1.232 132 N CA 0.089 53.114 53.050 -0.042 0.000 0.880 132 N CB 0.525 38.996 38.487 -0.028 0.000 1.076 132 N HN 0.406 nan 8.380 nan 0.000 0.458 133 L N 2.981 124.149 121.223 -0.093 0.000 2.452 133 L HA 0.216 4.550 4.340 -0.009 0.000 0.267 133 L C -1.698 175.007 176.870 -0.275 0.000 1.188 133 L CA -1.538 53.179 54.840 -0.205 0.000 0.821 133 L CB -0.050 42.006 42.059 -0.004 0.000 1.102 133 L HN 0.270 nan 8.230 nan 0.000 0.470 134 P HA 0.022 nan 4.420 nan 0.000 0.266 134 P C -0.020 177.189 177.300 -0.151 0.000 1.195 134 P CA 0.008 62.851 63.100 -0.429 0.000 0.768 134 P CB 0.525 31.784 31.700 -0.735 0.000 0.838 135 K N 1.721 122.100 120.400 -0.034 0.000 2.103 135 K HA -0.244 4.070 4.320 -0.009 0.000 0.207 135 K C 1.923 178.610 176.600 0.145 0.000 1.048 135 K CA 1.470 57.791 56.287 0.057 0.000 0.930 135 K CB -0.132 32.394 32.500 0.044 0.000 0.716 135 K HN 0.545 nan 8.250 nan 0.000 0.444 136 Q N -0.182 119.730 119.800 0.186 0.000 2.170 136 Q HA -0.187 4.148 4.340 -0.009 0.000 0.203 136 Q C 1.479 177.750 176.000 0.452 0.000 0.976 136 Q CA 1.392 57.364 55.803 0.281 0.000 0.858 136 Q CB 0.026 28.922 28.738 0.264 0.000 0.907 136 Q HN 0.376 nan 8.270 nan 0.000 0.433 137 W N -0.350 121.038 121.300 0.145 0.000 2.388 137 W HA -0.100 4.555 4.660 -0.009 0.000 0.294 137 W C 2.121 178.765 176.519 0.208 0.000 1.212 137 W CA 0.449 57.908 57.345 0.191 0.000 1.271 137 W CB -0.838 28.697 29.460 0.125 0.000 1.126 137 W HN 0.007 nan 8.180 nan 0.000 0.535 138 V N 0.040 120.189 119.914 0.391 0.000 2.323 138 V HA -0.259 3.856 4.120 -0.009 0.000 0.244 138 V C 2.176 178.373 176.094 0.171 0.000 1.041 138 V CA 1.893 64.356 62.300 0.271 0.000 1.025 138 V CB -0.909 31.040 31.823 0.211 0.000 0.656 138 V HN 0.147 nan 8.190 nan 0.000 0.451 139 Q N -0.254 119.635 119.800 0.148 0.000 2.046 139 Q HA -0.205 4.130 4.340 -0.009 0.000 0.200 139 Q C 1.914 177.855 176.000 -0.099 0.000 0.975 139 Q CA 1.894 57.738 55.803 0.067 0.000 0.836 139 Q CB -0.137 28.659 28.738 0.095 0.000 0.896 139 Q HN 0.573 nan 8.270 nan 0.000 0.428 140 D N -1.592 118.792 120.400 -0.027 0.000 2.277 140 D HA -0.035 4.599 4.640 -0.009 0.000 0.209 140 D C 0.551 176.518 176.300 -0.554 0.000 0.970 140 D CA 0.703 54.576 54.000 -0.213 0.000 0.874 140 D CB 0.156 40.986 40.800 0.050 0.000 0.982 140 D HN 0.303 nan 8.370 nan 0.000 0.504 141 W N 0.358 121.512 121.300 -0.243 0.000 2.714 141 W HA 0.183 4.841 4.660 -0.003 0.000 0.353 141 W C 0.207 176.666 176.519 -0.100 0.000 0.999 141 W CA -0.254 56.987 57.345 -0.173 0.000 1.629 141 W CB 0.160 29.561 29.460 -0.098 0.000 1.106 141 W HN -0.126 nan 8.180 nan 0.000 0.545 142 H N 0.000 119.205 119.070 0.225 0.000 2.539 142 H HA 0.000 4.550 4.556 -0.010 0.000 0.296 142 H CA 0.000 56.151 56.048 0.171 0.000 1.023 142 H CB 0.000 29.821 29.762 0.098 0.000 1.292 142 H HN 0.000 nan 8.280 nan 0.000 0.496