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 2f46_1_A DATA FIRST_RESID 13 DATA SEQUENCE KXAILKLDEH LYISPQLTKA DAEQIAQLGI KTIICNRPDR EEESQPDFAQ DATA SEQUENCE IKQWLEQAGV TGFHHQPVTA RDIQKHDVET FRQLIGQAEY PVLAYCRTGT DATA SEQUENCE RCSLLWGFRR AAEGXPVDEI IRRAQAAGVN LENFRERLDN ARV 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 13 K HA 0.000 nan 4.320 nan 0.000 0.191 13 K C 0.000 176.597 176.600 -0.004 0.000 0.988 13 K CA 0.000 56.281 56.287 -0.011 0.000 0.838 13 K CB 0.000 nan 32.500 nan 0.000 1.064 16 I N 2.574 123.169 120.570 0.042 0.000 2.329 16 I HA 0.388 4.567 4.170 0.015 0.000 0.295 16 I C -0.642 175.569 176.117 0.157 0.000 1.109 16 I CA 0.292 61.638 61.300 0.078 0.000 1.297 16 I CB 0.391 38.397 38.000 0.009 0.000 1.433 16 I HN 0.213 nan 8.210 nan 0.000 0.509 17 L N 5.938 127.268 121.223 0.178 0.000 2.388 17 L HA 0.476 4.825 4.340 0.015 0.000 0.264 17 L C -0.121 176.765 176.870 0.027 0.000 0.998 17 L CA -1.009 53.906 54.840 0.124 0.000 0.817 17 L CB 2.342 44.415 42.059 0.023 0.000 1.338 17 L HN 0.413 nan 8.230 nan 0.000 0.414 18 K N 0.989 121.287 120.400 -0.171 0.000 2.379 18 K HA 0.156 4.485 4.320 0.015 0.000 0.284 18 K C 0.344 176.738 176.600 -0.344 0.000 1.044 18 K CA -0.195 55.817 56.287 -0.459 0.000 0.974 18 K CB 0.868 33.051 32.500 -0.529 0.000 0.962 18 K HN 0.443 nan 8.250 nan 0.000 0.474 19 L N 3.085 124.064 121.223 -0.406 0.000 2.500 19 L HA 0.341 4.690 4.340 0.015 0.000 0.219 19 L C -0.280 176.255 176.870 -0.557 0.000 1.057 19 L CA 1.117 55.630 54.840 -0.546 0.000 0.854 19 L CB 0.358 42.009 42.059 -0.681 0.000 1.078 19 L HN 0.734 nan 8.230 nan 0.000 0.480 20 D N -2.129 118.042 120.400 -0.382 0.000 2.677 20 D HA 0.079 4.728 4.640 0.015 0.000 0.298 20 D C 0.301 176.451 176.300 -0.250 0.000 1.250 20 D CA -0.082 53.802 54.000 -0.193 0.000 0.888 20 D CB 1.321 42.151 40.800 0.049 0.000 1.397 20 D HN 0.067 nan 8.370 nan 0.000 0.461 21 E N -0.581 119.463 120.200 -0.260 0.000 2.136 21 E HA -0.261 4.098 4.350 0.015 0.000 0.202 21 E C 0.335 176.586 176.600 -0.582 0.000 1.019 21 E CA 1.607 57.732 56.400 -0.458 0.000 0.819 21 E CB 0.056 29.399 29.700 -0.595 0.000 0.739 21 E HN 0.333 nan 8.360 nan 0.000 0.458 22 H N -1.306 117.606 119.070 -0.262 0.000 2.581 22 H HA 0.260 4.824 4.556 0.014 0.000 0.275 22 H C -0.734 174.517 175.328 -0.128 0.000 1.126 22 H CA -0.223 55.645 56.048 -0.300 0.000 1.097 22 H CB 0.582 29.842 29.762 -0.837 0.000 1.626 22 H HN 0.067 nan 8.280 nan 0.000 0.565 23 L N 1.077 122.251 121.223 -0.082 0.000 2.404 23 L HA 0.342 4.691 4.340 0.015 0.000 0.272 23 L C -1.601 175.175 176.870 -0.157 0.000 0.980 23 L CA -0.794 54.032 54.840 -0.023 0.000 0.836 23 L CB 0.978 43.027 42.059 -0.016 0.000 1.238 23 L HN -0.144 nan 8.230 nan 0.000 0.408 24 Y N 5.092 125.395 120.300 0.004 0.000 2.387 24 Y HA 0.689 5.248 4.550 0.015 0.000 0.330 24 Y C 0.506 176.421 175.900 0.026 0.000 1.133 24 Y CA -0.459 57.637 58.100 -0.005 0.000 1.152 24 Y CB 1.520 39.990 38.460 0.016 0.000 1.215 24 Y HN 0.587 nan 8.280 nan 0.000 0.466 25 I N -0.976 119.685 120.570 0.152 0.000 2.957 25 I HA 0.921 5.099 4.170 0.015 0.000 0.310 25 I C -0.585 175.614 176.117 0.136 0.000 1.063 25 I CA -0.749 60.631 61.300 0.133 0.000 1.033 25 I CB 2.426 40.452 38.000 0.043 0.000 1.230 25 I HN 0.493 nan 8.210 nan 0.000 0.447 26 S N 2.801 118.592 115.700 0.152 0.000 2.565 26 S HA 0.666 5.144 4.470 0.015 0.000 0.269 26 S C -2.946 171.742 174.600 0.148 0.000 1.153 26 S CA -1.003 57.272 58.200 0.125 0.000 0.835 26 S CB 2.109 65.373 63.200 0.106 0.000 1.122 26 S HN 0.642 nan 8.310 nan 0.000 0.462 27 P HA 0.178 nan 4.420 nan 0.000 0.282 27 P C -0.902 176.470 177.300 0.120 0.000 1.286 27 P CA -0.261 62.907 63.100 0.114 0.000 0.777 27 P CB 0.071 31.812 31.700 0.069 0.000 1.184 28 Q N -0.075 119.804 119.800 0.132 0.000 2.269 28 Q HA 0.032 4.380 4.340 0.015 0.000 0.300 28 Q C -0.656 175.292 176.000 -0.086 0.000 1.070 28 Q CA 0.782 56.649 55.803 0.106 0.000 0.957 28 Q CB -0.848 27.968 28.738 0.130 0.000 1.131 28 Q HN 0.231 nan 8.270 nan 0.000 0.377 29 L N 3.717 124.712 121.223 -0.381 0.000 2.436 29 L HA 0.428 4.777 4.340 0.015 0.000 0.265 29 L C 0.666 177.469 176.870 -0.110 0.000 1.168 29 L CA -0.186 54.456 54.840 -0.331 0.000 0.815 29 L CB 0.805 42.523 42.059 -0.567 0.000 1.109 29 L HN 0.894 nan 8.230 nan 0.000 0.462 30 T N -2.437 112.082 114.554 -0.059 0.000 2.887 30 T HA 0.248 4.607 4.350 0.015 0.000 0.292 30 T C 0.571 175.192 174.700 -0.131 0.000 1.087 30 T CA -0.950 61.141 62.100 -0.016 0.000 1.009 30 T CB 1.911 70.736 68.868 -0.072 0.000 1.203 30 T HN 0.589 nan 8.240 nan 0.000 0.518 31 K N 0.204 120.295 120.400 -0.516 0.000 2.103 31 K HA -0.091 4.237 4.320 0.015 0.000 0.207 31 K C 2.254 178.578 176.600 -0.460 0.000 1.048 31 K CA 1.508 57.248 56.287 -0.912 0.000 0.930 31 K CB -0.820 30.634 32.500 -1.742 0.000 0.716 31 K HN 0.709 nan 8.250 nan 0.000 0.444 32 A N 1.097 123.717 122.820 -0.332 0.000 2.125 32 A HA -0.147 4.182 4.320 0.015 0.000 0.219 32 A C 1.266 178.760 177.584 -0.150 0.000 1.156 32 A CA 1.637 53.546 52.037 -0.213 0.000 0.671 32 A CB -0.236 18.666 19.000 -0.162 0.000 0.794 32 A HN 0.368 nan 8.150 nan 0.000 0.459 33 D N -0.108 120.211 120.400 -0.135 0.000 2.363 33 D HA 0.136 4.785 4.640 0.015 0.000 0.220 33 D C 2.044 178.295 176.300 -0.080 0.000 0.994 33 D CA 0.859 54.801 54.000 -0.096 0.000 0.890 33 D CB -0.033 40.713 40.800 -0.089 0.000 0.906 33 D HN 0.456 nan 8.370 nan 0.000 0.530 34 A N 1.213 123.981 122.820 -0.086 0.000 1.892 34 A HA -0.241 4.088 4.320 0.015 0.000 0.218 34 A C 2.318 179.870 177.584 -0.053 0.000 1.188 34 A CA 1.619 53.624 52.037 -0.054 0.000 0.631 34 A CB -0.634 18.331 19.000 -0.059 0.000 0.822 34 A HN 0.141 nan 8.150 nan 0.000 0.447 35 E N -1.086 119.075 120.200 -0.066 0.000 2.038 35 E HA -0.255 4.104 4.350 0.015 0.000 0.195 35 E C 2.346 178.913 176.600 -0.056 0.000 1.000 35 E CA 1.558 57.924 56.400 -0.056 0.000 0.803 35 E CB -0.493 29.172 29.700 -0.058 0.000 0.750 35 E HN 0.841 nan 8.360 nan 0.000 0.448 36 Q N -0.626 119.136 119.800 -0.064 0.000 2.119 36 Q HA -0.080 4.269 4.340 0.015 0.000 0.201 36 Q C 2.369 178.314 176.000 -0.093 0.000 0.972 36 Q CA 1.424 57.184 55.803 -0.072 0.000 0.847 36 Q CB -0.206 28.490 28.738 -0.071 0.000 0.903 36 Q HN 0.459 nan 8.270 nan 0.000 0.433 37 I N 0.657 121.175 120.570 -0.087 0.000 2.226 37 I HA -0.278 3.901 4.170 0.015 0.000 0.245 37 I C 2.402 178.470 176.117 -0.082 0.000 1.100 37 I CA 1.051 62.294 61.300 -0.096 0.000 1.374 37 I CB -0.356 37.608 38.000 -0.060 0.000 1.057 37 I HN 0.276 nan 8.210 nan 0.000 0.413 38 A N -0.088 122.700 122.820 -0.054 0.000 1.902 38 A HA -0.261 4.068 4.320 0.015 0.000 0.217 38 A C 2.321 179.879 177.584 -0.044 0.000 1.181 38 A CA 1.568 53.582 52.037 -0.039 0.000 0.623 38 A CB -0.640 18.344 19.000 -0.026 0.000 0.818 38 A HN 0.475 nan 8.150 nan 0.000 0.443 39 Q N -0.040 119.729 119.800 -0.052 0.000 2.124 39 Q HA -0.097 4.252 4.340 0.015 0.000 0.202 39 Q C 1.821 177.788 176.000 -0.055 0.000 0.977 39 Q CA 1.457 57.233 55.803 -0.046 0.000 0.850 39 Q CB -0.221 28.491 28.738 -0.044 0.000 0.901 39 Q HN 0.682 nan 8.270 nan 0.000 0.429 40 L N -0.454 120.709 121.223 -0.100 0.000 2.478 40 L HA 0.068 4.417 4.340 0.015 0.000 0.223 40 L C 1.264 178.080 176.870 -0.090 0.000 1.140 40 L CA 0.551 55.307 54.840 -0.140 0.000 0.842 40 L CB -0.236 41.614 42.059 -0.347 0.000 0.953 40 L HN 0.459 nan 8.230 nan 0.000 0.452 41 G N 0.920 109.681 108.800 -0.064 0.000 2.221 41 G HA2 -0.255 3.714 3.960 0.015 0.000 0.265 41 G HA3 -0.255 3.714 3.960 0.015 0.000 0.265 41 G C 0.267 175.151 174.900 -0.026 0.000 1.041 41 G CA -0.375 44.709 45.100 -0.028 0.000 0.807 41 G HN 0.142 nan 8.290 nan 0.000 0.502 42 I N -0.139 120.391 120.570 -0.067 0.000 2.826 42 I HA 0.044 4.223 4.170 0.015 0.000 0.295 42 I C 1.326 177.414 176.117 -0.047 0.000 1.213 42 I CA 0.675 61.943 61.300 -0.053 0.000 1.436 42 I CB 0.791 38.739 38.000 -0.087 0.000 1.348 42 I HN 0.070 nan 8.210 nan 0.000 0.570 43 K N 3.680 124.061 120.400 -0.031 0.000 2.370 43 K HA 0.180 4.509 4.320 0.015 0.000 0.194 43 K C 0.132 176.645 176.600 -0.144 0.000 1.070 43 K CA 0.491 56.734 56.287 -0.072 0.000 0.998 43 K CB 0.596 33.072 32.500 -0.040 0.000 0.911 43 K HN 0.581 nan 8.250 nan 0.000 0.533 44 T N 1.211 115.700 114.554 -0.108 0.000 2.921 44 T HA 0.548 4.907 4.350 0.015 0.000 0.297 44 T C -0.391 174.257 174.700 -0.086 0.000 1.013 44 T CA -0.485 61.531 62.100 -0.140 0.000 0.990 44 T CB 2.012 70.878 68.868 -0.002 0.000 1.023 44 T HN -0.119 nan 8.240 nan 0.000 0.447 45 I N 3.192 123.665 120.570 -0.163 0.000 2.433 45 I HA 0.520 4.698 4.170 0.015 0.000 0.292 45 I C -0.707 175.552 176.117 0.237 0.000 1.001 45 I CA -0.937 60.407 61.300 0.073 0.000 1.119 45 I CB 1.710 39.785 38.000 0.126 0.000 1.289 45 I HN 0.473 nan 8.210 nan 0.000 0.438 46 I N 5.809 126.550 120.570 0.285 0.000 2.389 46 I HA 0.278 4.457 4.170 0.015 0.000 0.288 46 I C -0.498 175.716 176.117 0.162 0.000 0.999 46 I CA -0.512 60.958 61.300 0.283 0.000 1.129 46 I CB 1.806 39.965 38.000 0.266 0.000 1.288 46 I HN 0.538 nan 8.210 nan 0.000 0.444 47 C N 5.607 124.933 119.300 0.044 0.000 2.255 47 C HA 0.371 4.840 4.460 0.015 0.000 0.326 47 C C 0.926 175.839 174.990 -0.128 0.000 1.258 47 C CA -0.445 58.354 59.018 -0.365 0.000 1.676 47 C CB -0.618 26.938 27.740 -0.307 0.000 2.314 47 C HN 0.882 nan 8.230 nan 0.000 0.509 48 N N 2.826 121.415 118.700 -0.185 0.000 2.251 48 N HA 0.175 4.924 4.740 0.015 0.000 0.217 48 N C -0.011 175.474 175.510 -0.042 0.000 1.124 48 N CA -0.042 52.972 53.050 -0.060 0.000 0.843 48 N CB 0.186 38.634 38.487 -0.066 0.000 1.024 48 N HN 0.613 nan 8.380 nan 0.000 0.501 49 R N 1.604 122.091 120.500 -0.021 0.000 2.387 49 R HA 0.361 4.710 4.340 0.015 0.000 0.314 49 R C -2.793 173.610 176.300 0.171 0.000 0.958 49 R CA -2.036 54.096 56.100 0.054 0.000 0.846 49 R CB 1.135 31.477 30.300 0.070 0.000 1.147 49 R HN -0.112 nan 8.270 nan 0.000 0.447 50 P HA -0.030 nan 4.420 nan 0.000 0.267 50 P C -0.963 176.442 177.300 0.174 0.000 1.200 50 P CA 0.020 63.190 63.100 0.116 0.000 0.772 50 P CB 0.531 32.258 31.700 0.044 0.000 0.855 51 D N 2.979 123.508 120.400 0.215 0.000 2.382 51 D HA 0.043 4.692 4.640 0.015 0.000 0.240 51 D C 0.825 177.191 176.300 0.109 0.000 1.146 51 D CA 0.389 54.491 54.000 0.170 0.000 0.897 51 D CB 0.171 41.077 40.800 0.177 0.000 1.197 51 D HN 0.329 nan 8.370 nan 0.000 0.432 52 R N 1.284 121.840 120.500 0.094 0.000 3.774 52 R HA -0.176 4.173 4.340 0.015 0.000 0.320 52 R C 0.691 177.030 176.300 0.065 0.000 1.175 52 R CA 0.417 56.559 56.100 0.070 0.000 0.849 52 R CB -2.301 28.034 30.300 0.058 0.000 1.365 52 R HN 0.649 nan 8.270 nan 0.000 0.502 53 E N 0.764 121.009 120.200 0.074 0.000 2.106 53 E HA -0.069 4.290 4.350 0.015 0.000 0.192 53 E C 0.049 176.686 176.600 0.060 0.000 0.984 53 E CA 1.011 57.451 56.400 0.066 0.000 0.806 53 E CB 0.201 29.945 29.700 0.074 0.000 0.750 53 E HN 0.493 nan 8.360 nan 0.000 0.458 54 E N -1.877 118.362 120.200 0.065 0.000 2.343 54 E HA 0.239 4.598 4.350 0.015 0.000 0.270 54 E C 0.404 177.037 176.600 0.056 0.000 0.895 54 E CA 0.172 56.606 56.400 0.058 0.000 0.767 54 E CB 1.510 31.247 29.700 0.061 0.000 1.248 54 E HN 0.072 nan 8.360 nan 0.000 0.440 55 E N 0.616 120.845 120.200 0.047 0.000 2.110 55 E HA -0.174 4.185 4.350 0.015 0.000 0.193 55 E C 1.747 178.377 176.600 0.050 0.000 0.988 55 E CA 1.935 58.361 56.400 0.044 0.000 0.804 55 E CB -0.578 29.144 29.700 0.036 0.000 0.745 55 E HN 0.459 nan 8.360 nan 0.000 0.458 56 S N -0.359 115.373 115.700 0.053 0.000 2.522 56 S HA -0.040 4.439 4.470 0.015 0.000 0.227 56 S C 1.256 175.902 174.600 0.077 0.000 0.986 56 S CA 0.526 58.762 58.200 0.060 0.000 0.929 56 S CB -0.176 63.057 63.200 0.054 0.000 0.769 56 S HN 0.601 nan 8.310 nan 0.000 0.529 57 Q N 2.846 122.693 119.800 0.079 0.000 2.286 57 Q HA 0.241 4.590 4.340 0.015 0.000 0.267 57 Q C -2.592 173.466 176.000 0.097 0.000 1.028 57 Q CA -2.087 53.775 55.803 0.098 0.000 0.901 57 Q CB 0.432 29.232 28.738 0.104 0.000 1.183 57 Q HN 0.200 nan 8.270 nan 0.000 0.392 58 P HA 0.048 nan 4.420 nan 0.000 0.268 58 P C -1.054 176.275 177.300 0.048 0.000 1.204 58 P CA -0.105 63.038 63.100 0.071 0.000 0.768 58 P CB 0.548 32.327 31.700 0.132 0.000 0.842 59 D N 1.095 121.486 120.400 -0.015 0.000 2.382 59 D HA -0.009 4.640 4.640 0.015 0.000 0.240 59 D C 1.046 177.335 176.300 -0.018 0.000 1.146 59 D CA -0.239 53.768 54.000 0.012 0.000 0.897 59 D CB 0.147 40.941 40.800 -0.010 0.000 1.197 59 D HN 0.310 nan 8.370 nan 0.000 0.432 60 F N 2.193 122.055 119.950 -0.147 0.000 2.120 60 F HA -0.282 4.253 4.527 0.013 0.000 0.300 60 F C 1.992 177.679 175.800 -0.188 0.000 1.095 60 F CA 2.177 60.046 58.000 -0.218 0.000 1.249 60 F CB -0.183 38.435 39.000 -0.637 0.000 0.995 60 F HN 0.381 nan 8.300 nan 0.000 0.480 61 A N -0.420 122.255 122.820 -0.242 0.000 1.978 61 A HA -0.256 4.073 4.320 0.015 0.000 0.220 61 A C 2.091 179.379 177.584 -0.494 0.000 1.170 61 A CA 1.849 53.662 52.037 -0.373 0.000 0.636 61 A CB -0.875 18.038 19.000 -0.146 0.000 0.810 61 A HN 0.562 nan 8.150 nan 0.000 0.448 62 Q N -0.365 119.144 119.800 -0.484 0.000 2.137 62 Q HA -0.008 4.341 4.340 0.015 0.000 0.198 62 Q C 1.748 177.219 176.000 -0.881 0.000 0.960 62 Q CA 1.107 56.469 55.803 -0.735 0.000 0.847 62 Q CB -0.268 27.999 28.738 -0.785 0.000 0.915 62 Q HN 0.522 nan 8.270 nan 0.000 0.448 63 I N 0.921 121.166 120.570 -0.543 0.000 2.163 63 I HA -0.275 3.904 4.170 0.015 0.000 0.243 63 I C 2.211 178.158 176.117 -0.284 0.000 1.085 63 I CA 1.603 62.763 61.300 -0.234 0.000 1.347 63 I CB -1.108 36.865 38.000 -0.046 0.000 1.044 63 I HN 0.368 nan 8.210 nan 0.000 0.408 64 K N 0.820 120.844 120.400 -0.627 0.000 2.032 64 K HA -0.235 4.094 4.320 0.015 0.000 0.209 64 K C 2.138 178.348 176.600 -0.650 0.000 1.048 64 K CA 1.606 57.322 56.287 -0.953 0.000 0.927 64 K CB -0.081 31.607 32.500 -1.355 0.000 0.712 64 K HN 0.344 nan 8.250 nan 0.000 0.441 65 Q N -0.714 118.774 119.800 -0.520 0.000 2.061 65 Q HA -0.201 4.148 4.340 0.015 0.000 0.204 65 Q C 1.997 177.925 176.000 -0.120 0.000 0.984 65 Q CA 1.693 57.292 55.803 -0.341 0.000 0.846 65 Q CB -0.134 28.366 28.738 -0.398 0.000 0.902 65 Q HN 0.514 nan 8.270 nan 0.000 0.421 66 W N 0.339 121.554 121.300 -0.141 0.000 2.381 66 W HA -0.049 4.614 4.660 0.005 0.000 0.301 66 W C 1.822 178.313 176.519 -0.046 0.000 1.205 66 W CA 0.665 57.960 57.345 -0.083 0.000 1.285 66 W CB -0.514 28.901 29.460 -0.075 0.000 1.133 66 W HN 0.171 nan 8.180 nan 0.000 0.521 67 L N -0.293 121.056 121.223 0.210 0.000 2.509 67 L HA 0.015 4.364 4.340 0.015 0.000 0.222 67 L C 1.900 178.932 176.870 0.269 0.000 1.123 67 L CA 0.543 55.521 54.840 0.230 0.000 0.856 67 L CB -0.631 41.605 42.059 0.295 0.000 0.985 67 L HN -0.069 nan 8.230 nan 0.000 0.456 68 E N 0.194 120.515 120.200 0.202 0.000 2.265 68 E HA -0.197 4.162 4.350 0.015 0.000 0.196 68 E C 1.583 178.251 176.600 0.113 0.000 0.996 68 E CA 0.684 57.197 56.400 0.189 0.000 0.832 68 E CB 0.142 29.854 29.700 0.019 0.000 0.756 68 E HN 0.418 nan 8.360 nan 0.000 0.491 69 Q N -0.973 118.881 119.800 0.090 0.000 2.444 69 Q HA 0.094 4.443 4.340 0.015 0.000 0.206 69 Q C 0.874 176.906 176.000 0.053 0.000 0.948 69 Q CA 0.367 56.207 55.803 0.062 0.000 0.946 69 Q CB 0.924 29.696 28.738 0.057 0.000 1.027 69 Q HN 0.169 nan 8.270 nan 0.000 0.513 70 A N -0.849 122.013 122.820 0.069 0.000 2.503 70 A HA 0.532 4.860 4.320 0.015 0.000 0.263 70 A C 1.217 178.819 177.584 0.030 0.000 1.258 70 A CA 0.418 52.480 52.037 0.041 0.000 0.936 70 A CB 0.242 19.268 19.000 0.043 0.000 1.070 70 A HN 0.281 nan 8.150 nan 0.000 0.522 71 G N -1.214 107.611 108.800 0.041 0.000 2.175 71 G HA2 -0.197 3.772 3.960 0.015 0.000 0.244 71 G HA3 -0.197 3.772 3.960 0.015 0.000 0.244 71 G C 0.188 175.091 174.900 0.005 0.000 0.982 71 G CA 0.076 45.189 45.100 0.021 0.000 0.641 71 G HN 0.820 nan 8.290 nan 0.000 0.527 72 V N 1.810 121.732 119.914 0.013 0.000 2.530 72 V HA 0.513 4.642 4.120 0.015 0.000 0.282 72 V C 1.612 177.653 176.094 -0.088 0.000 1.048 72 V CA 1.060 63.292 62.300 -0.114 0.000 0.997 72 V CB 1.268 32.956 31.823 -0.225 0.000 0.987 72 V HN 0.697 nan 8.190 nan 0.000 0.477 73 T N 0.503 114.960 114.554 -0.163 0.000 2.969 73 T HA 0.297 4.656 4.350 0.015 0.000 0.250 73 T C 0.712 175.361 174.700 -0.084 0.000 1.021 73 T CA 0.475 62.549 62.100 -0.044 0.000 1.003 73 T CB 0.492 69.344 68.868 -0.026 0.000 1.040 73 T HN 0.815 nan 8.240 nan 0.000 0.492 74 G N 0.425 109.043 108.800 -0.303 0.000 2.513 74 G HA2 0.633 4.602 3.960 0.015 0.000 0.317 74 G HA3 0.633 4.602 3.960 0.015 0.000 0.317 74 G C -1.680 172.863 174.900 -0.594 0.000 1.277 74 G CA -0.817 44.115 45.100 -0.279 0.000 0.955 74 G HN 0.246 nan 8.290 nan 0.000 0.484 75 F N 1.297 121.080 119.950 -0.278 0.000 2.557 75 F HA 0.454 4.989 4.527 0.013 0.000 0.316 75 F C -0.241 175.409 175.800 -0.251 0.000 1.141 75 F CA -0.801 57.147 58.000 -0.088 0.000 0.922 75 F CB 2.581 41.618 39.000 0.062 0.000 1.194 75 F HN 0.316 nan 8.300 nan 0.000 0.443 76 H N 1.413 120.753 119.070 0.451 0.000 2.782 76 H HA 0.200 4.764 4.556 0.014 0.000 0.347 76 H C -1.315 174.001 175.328 -0.021 0.000 1.038 76 H CA -0.615 55.552 56.048 0.198 0.000 1.255 76 H CB 2.150 31.980 29.762 0.113 0.000 1.623 76 H HN 0.756 nan 8.280 nan 0.000 0.525 77 H N 2.661 121.452 119.070 -0.466 0.000 2.690 77 H HA 0.132 4.697 4.556 0.015 0.000 0.289 77 H C -0.246 174.915 175.328 -0.277 0.000 1.089 77 H CA -0.201 55.399 56.048 -0.747 0.000 1.299 77 H CB 0.877 29.854 29.762 -1.308 0.000 1.405 77 H HN 0.494 nan 8.280 nan 0.000 0.463 78 Q N 7.720 127.511 119.800 -0.016 0.000 2.851 78 Q HA 0.245 4.594 4.340 0.015 0.000 0.331 78 Q C -2.805 173.154 176.000 -0.068 0.000 0.979 78 Q CA -2.072 53.709 55.803 -0.037 0.000 0.955 78 Q CB 1.055 29.837 28.738 0.073 0.000 1.298 78 Q HN 0.522 nan 8.270 nan 0.000 0.432 79 P HA 0.051 nan 4.420 nan 0.000 0.271 79 P C -0.452 176.795 177.300 -0.089 0.000 1.216 79 P CA 0.115 63.128 63.100 -0.145 0.000 0.771 79 P CB 1.387 32.917 31.700 -0.283 0.000 0.864 80 V N 0.029 119.908 119.914 -0.059 0.000 3.181 80 V HA 0.849 4.977 4.120 0.015 0.000 0.308 80 V C -0.380 175.696 176.094 -0.031 0.000 1.214 80 V CA -0.902 61.366 62.300 -0.054 0.000 1.053 80 V CB 1.675 33.452 31.823 -0.078 0.000 1.069 80 V HN 0.674 nan 8.190 nan 0.000 0.441 81 T N -1.049 113.493 114.554 -0.020 0.000 2.888 81 T HA 0.766 5.125 4.350 0.015 0.000 0.284 81 T C 1.090 175.792 174.700 0.003 0.000 1.017 81 T CA 0.015 62.116 62.100 0.002 0.000 1.022 81 T CB 1.632 70.512 68.868 0.020 0.000 1.013 81 T HN 1.755 nan 8.240 nan 0.000 0.465 82 A N 2.174 125.005 122.820 0.018 0.000 1.917 82 A HA -0.126 4.202 4.320 0.015 0.000 0.219 82 A C 2.390 180.030 177.584 0.092 0.000 1.182 82 A CA 1.983 54.029 52.037 0.015 0.000 0.633 82 A CB -0.899 18.124 19.000 0.037 0.000 0.819 82 A HN 1.000 nan 8.150 nan 0.000 0.448 83 R N -0.510 120.057 120.500 0.111 0.000 2.091 83 R HA -0.184 4.165 4.340 0.015 0.000 0.238 83 R C 1.644 177.979 176.300 0.058 0.000 1.136 83 R CA 2.252 58.416 56.100 0.107 0.000 0.959 83 R CB -0.656 29.692 30.300 0.080 0.000 0.856 83 R HN 0.529 nan 8.270 nan 0.000 0.437 84 D N 0.399 120.815 120.400 0.025 0.000 2.349 84 D HA 0.214 4.863 4.640 0.015 0.000 0.214 84 D C 0.692 176.962 176.300 -0.050 0.000 1.063 84 D CA -0.151 53.847 54.000 -0.004 0.000 0.847 84 D CB -0.144 40.657 40.800 0.001 0.000 0.933 84 D HN 0.278 nan 8.370 nan 0.000 0.513 85 I N 1.544 122.081 120.570 -0.054 0.000 2.741 85 I HA 0.087 4.266 4.170 0.015 0.000 0.288 85 I C 0.626 176.618 176.117 -0.207 0.000 1.192 85 I CA 0.512 61.741 61.300 -0.119 0.000 1.426 85 I CB 0.890 38.877 38.000 -0.020 0.000 1.367 85 I HN 0.336 nan 8.210 nan 0.000 0.563 86 Q N 4.338 123.964 119.800 -0.289 0.000 2.495 86 Q HA 0.362 4.711 4.340 0.015 0.000 0.283 86 Q C 1.168 176.994 176.000 -0.290 0.000 1.097 86 Q CA -0.633 55.007 55.803 -0.271 0.000 0.836 86 Q CB 1.252 29.896 28.738 -0.157 0.000 1.426 86 Q HN 0.587 nan 8.270 nan 0.000 0.459 87 K N 0.536 120.826 120.400 -0.183 0.000 2.074 87 K HA -0.226 4.103 4.320 0.015 0.000 0.209 87 K C 1.624 178.192 176.600 -0.055 0.000 1.048 87 K CA 2.517 58.735 56.287 -0.116 0.000 0.926 87 K CB -1.644 30.821 32.500 -0.059 0.000 0.713 87 K HN 0.837 nan 8.250 nan 0.000 0.444 88 H N 0.502 119.544 119.070 -0.047 0.000 2.352 88 H HA -0.122 4.443 4.556 0.015 0.000 0.299 88 H C 1.208 176.531 175.328 -0.009 0.000 1.097 88 H CA 1.405 57.438 56.048 -0.025 0.000 1.311 88 H CB -0.327 29.419 29.762 -0.027 0.000 1.377 88 H HN 0.567 nan 8.280 nan 0.000 0.504 89 D N 1.236 121.389 120.400 -0.411 0.000 2.097 89 D HA -0.087 4.562 4.640 0.015 0.000 0.195 89 D C 2.559 178.832 176.300 -0.045 0.000 0.989 89 D CA 1.171 55.031 54.000 -0.233 0.000 0.827 89 D CB -0.144 40.464 40.800 -0.320 0.000 0.966 89 D HN 0.302 nan 8.370 nan 0.000 0.456 90 V N 1.345 121.231 119.914 -0.047 0.000 2.287 90 V HA -0.249 3.879 4.120 0.015 0.000 0.248 90 V C 2.538 178.696 176.094 0.106 0.000 1.053 90 V CA 1.870 64.199 62.300 0.049 0.000 1.027 90 V CB -0.487 31.350 31.823 0.023 0.000 0.646 90 V HN 0.096 nan 8.190 nan 0.000 0.447 91 E N 0.597 120.832 120.200 0.058 0.000 2.058 91 E HA -0.209 4.150 4.350 0.015 0.000 0.194 91 E C 2.202 178.848 176.600 0.077 0.000 0.997 91 E CA 2.306 58.743 56.400 0.062 0.000 0.801 91 E CB -0.693 29.034 29.700 0.045 0.000 0.746 91 E HN 0.546 nan 8.360 nan 0.000 0.450 92 T N 0.168 114.771 114.554 0.082 0.000 2.720 92 T HA -0.144 4.215 4.350 0.015 0.000 0.268 92 T C 1.453 176.214 174.700 0.102 0.000 1.037 92 T CA 1.334 63.478 62.100 0.073 0.000 1.144 92 T CB -0.552 68.361 68.868 0.075 0.000 0.864 92 T HN 0.244 nan 8.240 nan 0.000 0.444 93 F N 2.079 122.027 119.950 -0.004 0.000 2.102 93 F HA -0.017 4.519 4.527 0.014 0.000 0.298 93 F C 2.562 178.383 175.800 0.034 0.000 1.105 93 F CA 1.265 59.275 58.000 0.017 0.000 1.239 93 F CB -0.241 38.784 39.000 0.041 0.000 0.991 93 F HN -0.094 nan 8.300 nan 0.000 0.474 94 R N 0.279 120.867 120.500 0.147 0.000 2.083 94 R HA -0.223 4.126 4.340 0.015 0.000 0.237 94 R C 2.183 178.471 176.300 -0.019 0.000 1.137 94 R CA 2.210 58.341 56.100 0.050 0.000 0.951 94 R CB -0.474 29.872 30.300 0.078 0.000 0.851 94 R HN 0.443 nan 8.270 nan 0.000 0.434 95 Q N 0.185 119.976 119.800 -0.016 0.000 2.079 95 Q HA -0.123 4.226 4.340 0.015 0.000 0.200 95 Q C 2.365 178.310 176.000 -0.092 0.000 0.974 95 Q CA 1.467 57.248 55.803 -0.037 0.000 0.840 95 Q CB -0.063 28.660 28.738 -0.026 0.000 0.898 95 Q HN 0.391 nan 8.270 nan 0.000 0.430 96 L N 0.325 121.455 121.223 -0.155 0.000 2.042 96 L HA -0.223 4.125 4.340 0.015 0.000 0.210 96 L C 2.320 179.074 176.870 -0.193 0.000 1.076 96 L CA 1.087 55.768 54.840 -0.265 0.000 0.749 96 L CB -0.392 41.453 42.059 -0.356 0.000 0.893 96 L HN 0.254 nan 8.230 nan 0.000 0.432 97 I N -0.337 120.115 120.570 -0.197 0.000 2.252 97 I HA -0.198 3.981 4.170 0.015 0.000 0.245 97 I C 2.606 178.773 176.117 0.083 0.000 1.102 97 I CA 1.385 62.649 61.300 -0.060 0.000 1.385 97 I CB -0.812 37.111 38.000 -0.128 0.000 1.064 97 I HN 0.273 nan 8.210 nan 0.000 0.414 98 G N -0.374 108.447 108.800 0.034 0.000 2.432 98 G HA2 -0.210 3.759 3.960 0.015 0.000 0.219 98 G HA3 -0.210 3.759 3.960 0.015 0.000 0.219 98 G C 1.531 176.437 174.900 0.009 0.000 1.135 98 G CA 0.596 45.739 45.100 0.071 0.000 0.767 98 G HN 0.383 nan 8.290 nan 0.000 0.550 99 Q N -0.545 119.226 119.800 -0.048 0.000 2.282 99 Q HA 0.650 4.999 4.340 0.015 0.000 0.206 99 Q C 1.095 177.019 176.000 -0.126 0.000 0.878 99 Q CA 0.021 55.776 55.803 -0.081 0.000 0.944 99 Q CB 0.795 29.498 28.738 -0.058 0.000 1.100 99 Q HN 0.684 nan 8.270 nan 0.000 0.509 100 A N 0.965 123.688 122.820 -0.161 0.000 2.304 100 A HA 0.462 4.791 4.320 0.015 0.000 0.271 100 A C 0.010 177.326 177.584 -0.447 0.000 1.091 100 A CA -0.503 51.429 52.037 -0.175 0.000 0.812 100 A CB 0.416 19.390 19.000 -0.044 0.000 1.056 100 A HN 0.384 nan 8.150 nan 0.000 0.489 101 E N 0.646 120.673 120.200 -0.289 0.000 2.257 101 E HA 0.313 4.672 4.350 0.015 0.000 0.278 101 E C -1.258 175.218 176.600 -0.207 0.000 1.049 101 E CA -0.143 56.068 56.400 -0.315 0.000 0.876 101 E CB 0.215 29.822 29.700 -0.155 0.000 1.035 101 E HN 0.508 nan 8.360 nan 0.000 0.419 102 Y N 4.862 125.108 120.300 -0.091 0.000 2.307 102 Y HA 0.281 4.839 4.550 0.014 0.000 0.324 102 Y C -1.771 174.132 175.900 0.005 0.000 1.238 102 Y CA -2.930 55.130 58.100 -0.067 0.000 1.280 102 Y CB 0.020 38.330 38.460 -0.251 0.000 1.248 102 Y HN 0.508 nan 8.280 nan 0.000 0.508 103 P HA 0.223 nan 4.420 nan 0.000 0.276 103 P C -0.929 176.524 177.300 0.255 0.000 1.244 103 P CA -0.339 62.955 63.100 0.322 0.000 0.801 103 P CB 1.251 33.179 31.700 0.381 0.000 1.006 104 V N 2.208 122.292 119.914 0.283 0.000 2.472 104 V HA 0.298 4.426 4.120 0.015 0.000 0.290 104 V C 0.183 176.418 176.094 0.236 0.000 1.037 104 V CA -0.589 61.835 62.300 0.207 0.000 0.908 104 V CB 1.253 33.181 31.823 0.174 0.000 0.985 104 V HN 0.382 nan 8.190 nan 0.000 0.454 105 L N 4.762 126.097 121.223 0.187 0.000 2.325 105 L HA 0.875 5.224 4.340 0.015 0.000 0.281 105 L C 0.048 177.074 176.870 0.261 0.000 1.004 105 L CA -0.350 54.623 54.840 0.221 0.000 0.823 105 L CB 1.035 43.179 42.059 0.141 0.000 1.236 105 L HN 0.750 nan 8.230 nan 0.000 0.415 106 A N 4.978 127.972 122.820 0.290 0.000 2.317 106 A HA 0.755 5.083 4.320 0.015 0.000 0.327 106 A C -1.421 176.364 177.584 0.335 0.000 1.178 106 A CA -0.375 51.858 52.037 0.327 0.000 0.817 106 A CB 0.666 19.925 19.000 0.432 0.000 1.189 106 A HN 0.848 nan 8.150 nan 0.000 0.489 107 Y N -0.436 119.972 120.300 0.180 0.000 2.609 107 Y HA 0.745 5.304 4.550 0.015 0.000 0.342 107 Y C -0.155 175.817 175.900 0.120 0.000 1.058 107 Y CA -1.097 57.082 58.100 0.132 0.000 1.055 107 Y CB 0.738 39.274 38.460 0.125 0.000 1.292 107 Y HN 1.228 nan 8.280 nan 0.000 0.476 108 C N 0.004 119.444 119.300 0.234 0.000 3.213 108 C HA 0.538 5.007 4.460 0.015 0.000 0.378 108 C C 1.414 176.538 174.990 0.224 0.000 2.095 108 C CA -0.506 58.595 59.018 0.140 0.000 1.161 108 C CB 1.077 28.837 27.740 0.032 0.000 2.466 108 C HN 1.227 nan 8.230 nan 0.000 0.426 109 R N 0.855 121.444 120.500 0.148 0.000 2.113 109 R HA -0.166 4.183 4.340 0.015 0.000 0.244 109 R C 1.744 178.115 176.300 0.119 0.000 1.142 109 R CA 3.217 59.397 56.100 0.133 0.000 0.953 109 R CB -0.466 29.892 30.300 0.096 0.000 0.860 109 R HN 0.997 nan 8.270 nan 0.000 0.438 110 T N -6.122 108.492 114.554 0.098 0.000 2.969 110 T HA 0.315 4.673 4.350 0.015 0.000 0.258 110 T C 1.131 175.872 174.700 0.070 0.000 0.962 110 T CA 0.397 62.544 62.100 0.078 0.000 0.903 110 T CB 1.278 70.184 68.868 0.063 0.000 1.177 110 T HN 0.426 nan 8.240 nan 0.000 0.511 111 G N 0.807 109.650 108.800 0.072 0.000 2.194 111 G HA2 -0.317 3.652 3.960 0.015 0.000 0.236 111 G HA3 -0.317 3.652 3.960 0.015 0.000 0.236 111 G C 0.973 175.864 174.900 -0.014 0.000 0.987 111 G CA 0.618 45.745 45.100 0.045 0.000 0.635 111 G HN 0.497 nan 8.290 nan 0.000 0.520 112 T N 0.401 114.944 114.554 -0.018 0.000 2.708 112 T HA -0.070 4.289 4.350 0.015 0.000 0.266 112 T C 2.416 177.012 174.700 -0.173 0.000 1.037 112 T CA 1.757 63.811 62.100 -0.076 0.000 1.146 112 T CB -0.167 68.689 68.868 -0.020 0.000 0.865 112 T HN 0.538 nan 8.240 nan 0.000 0.435 113 R N 0.482 120.900 120.500 -0.137 0.000 2.066 113 R HA -0.073 4.276 4.340 0.015 0.000 0.232 113 R C 2.990 179.139 176.300 -0.252 0.000 1.131 113 R CA 1.715 57.702 56.100 -0.189 0.000 0.955 113 R CB -0.842 29.383 30.300 -0.125 0.000 0.851 113 R HN 0.609 nan 8.270 nan 0.000 0.432 114 C N -0.148 119.028 119.300 -0.207 0.000 2.432 114 C HA 0.037 4.505 4.460 0.015 0.000 0.282 114 C C 2.781 177.604 174.990 -0.278 0.000 1.388 114 C CA 0.346 59.174 59.018 -0.317 0.000 1.777 114 C CB -0.964 26.759 27.740 -0.029 0.000 1.882 114 C HN 0.480 nan 8.230 nan 0.000 0.520 115 S N 1.079 116.682 115.700 -0.162 0.000 2.439 115 S HA 0.094 4.573 4.470 0.015 0.000 0.224 115 S C 1.770 176.324 174.600 -0.077 0.000 1.029 115 S CA 0.710 58.863 58.200 -0.079 0.000 0.946 115 S CB -0.737 62.402 63.200 -0.103 0.000 0.797 115 S HN 0.658 nan 8.310 nan 0.000 0.504 116 L N 0.871 121.927 121.223 -0.279 0.000 2.046 116 L HA -0.014 4.335 4.340 0.015 0.000 0.208 116 L C 2.615 179.288 176.870 -0.328 0.000 1.077 116 L CA 1.171 55.723 54.840 -0.480 0.000 0.747 116 L CB -0.630 41.076 42.059 -0.588 0.000 0.896 116 L HN 0.316 nan 8.230 nan 0.000 0.432 117 L N -1.615 119.446 121.223 -0.271 0.000 2.042 117 L HA -0.262 4.087 4.340 0.015 0.000 0.210 117 L C 2.435 179.278 176.870 -0.046 0.000 1.076 117 L CA 1.669 56.362 54.840 -0.245 0.000 0.749 117 L CB -0.635 40.936 42.059 -0.814 0.000 0.893 117 L HN 0.411 nan 8.230 nan 0.000 0.432 118 W N 0.858 122.037 121.300 -0.201 0.000 2.355 118 W HA -0.145 4.525 4.660 0.016 0.000 0.309 118 W C 2.316 178.826 176.519 -0.015 0.000 1.206 118 W CA 1.812 59.192 57.345 0.058 0.000 1.284 118 W CB -0.525 28.988 29.460 0.088 0.000 1.145 118 W HN 0.055 nan 8.180 nan 0.000 0.502 119 G N -0.540 108.274 108.800 0.024 0.000 2.408 119 G HA2 -0.266 3.703 3.960 0.015 0.000 0.217 119 G HA3 -0.266 3.703 3.960 0.015 0.000 0.217 119 G C 1.317 176.045 174.900 -0.288 0.000 1.150 119 G CA 0.862 45.811 45.100 -0.251 0.000 0.776 119 G HN 0.243 nan 8.290 nan 0.000 0.542 120 F N 0.963 120.836 119.950 -0.129 0.000 2.161 120 F HA 0.009 4.545 4.527 0.015 0.000 0.300 120 F C 2.648 178.365 175.800 -0.139 0.000 1.089 120 F CA 1.193 59.124 58.000 -0.115 0.000 1.282 120 F CB -0.347 38.596 39.000 -0.095 0.000 1.010 120 F HN 0.071 nan 8.300 nan 0.000 0.485 121 R N 0.773 121.278 120.500 0.008 0.000 2.073 121 R HA -0.043 4.306 4.340 0.015 0.000 0.229 121 R C 2.252 178.444 176.300 -0.179 0.000 1.120 121 R CA 1.210 57.269 56.100 -0.070 0.000 0.967 121 R CB -0.307 29.960 30.300 -0.056 0.000 0.862 121 R HN -0.045 nan 8.270 nan 0.000 0.436 122 R N 0.402 120.677 120.500 -0.375 0.000 2.091 122 R HA -0.028 4.320 4.340 0.015 0.000 0.238 122 R C 2.132 178.303 176.300 -0.216 0.000 1.136 122 R CA 1.476 57.329 56.100 -0.410 0.000 0.959 122 R CB -1.060 28.795 30.300 -0.742 0.000 0.856 122 R HN 0.368 nan 8.270 nan 0.000 0.437 123 A N 1.479 124.209 122.820 -0.150 0.000 1.877 123 A HA -0.092 4.237 4.320 0.015 0.000 0.216 123 A C 2.459 180.021 177.584 -0.036 0.000 1.186 123 A CA 1.971 53.973 52.037 -0.057 0.000 0.620 123 A CB -0.698 18.312 19.000 0.017 0.000 0.822 123 A HN 0.352 nan 8.150 nan 0.000 0.443 124 A N -0.133 122.671 122.820 -0.027 0.000 1.940 124 A HA -0.203 4.126 4.320 0.015 0.000 0.219 124 A C 1.815 179.377 177.584 -0.037 0.000 1.176 124 A CA 1.708 53.731 52.037 -0.024 0.000 0.631 124 A CB -0.561 18.427 19.000 -0.020 0.000 0.814 124 A HN 0.663 nan 8.150 nan 0.000 0.446 125 E N -1.044 119.120 120.200 -0.061 0.000 2.511 125 E HA 0.329 4.688 4.350 0.015 0.000 0.196 125 E C 0.943 177.512 176.600 -0.050 0.000 1.066 125 E CA 0.163 56.529 56.400 -0.058 0.000 0.871 125 E CB -0.187 29.466 29.700 -0.079 0.000 0.863 125 E HN 0.753 nan 8.360 nan 0.000 0.520 129 V N 0.055 119.972 119.914 0.004 0.000 2.343 129 V HA -0.198 3.931 4.120 0.015 0.000 0.247 129 V C 1.529 177.636 176.094 0.022 0.000 1.051 129 V CA 2.243 64.549 62.300 0.011 0.000 1.036 129 V CB -0.516 31.318 31.823 0.019 0.000 0.654 129 V HN 0.659 nan 8.190 nan 0.000 0.451 130 D N -0.385 120.027 120.400 0.021 0.000 2.149 130 D HA -0.190 4.459 4.640 0.015 0.000 0.198 130 D C 2.183 178.503 176.300 0.035 0.000 0.990 130 D CA 1.429 55.445 54.000 0.026 0.000 0.839 130 D CB -0.085 40.726 40.800 0.019 0.000 0.948 130 D HN 0.616 nan 8.370 nan 0.000 0.460 131 E N 0.229 120.450 120.200 0.035 0.000 2.072 131 E HA -0.119 4.239 4.350 0.015 0.000 0.191 131 E C 2.297 178.954 176.600 0.095 0.000 0.985 131 E CA 0.431 56.862 56.400 0.052 0.000 0.801 131 E CB -0.025 29.700 29.700 0.041 0.000 0.750 131 E HN 0.216 nan 8.360 nan 0.000 0.452 132 I N 1.053 121.674 120.570 0.084 0.000 2.118 132 I HA -0.338 3.841 4.170 0.015 0.000 0.241 132 I C 2.460 178.685 176.117 0.179 0.000 1.070 132 I CA 1.268 62.661 61.300 0.155 0.000 1.327 132 I CB -0.321 37.699 38.000 0.033 0.000 1.034 132 I HN 0.221 nan 8.210 nan 0.000 0.405 133 I N 0.089 120.716 120.570 0.094 0.000 2.226 133 I HA -0.270 3.908 4.170 0.015 0.000 0.245 133 I C 2.791 178.943 176.117 0.058 0.000 1.100 133 I CA 1.273 62.616 61.300 0.072 0.000 1.374 133 I CB -0.439 37.592 38.000 0.052 0.000 1.057 133 I HN 0.166 nan 8.210 nan 0.000 0.413 134 R N 0.535 121.067 120.500 0.054 0.000 2.083 134 R HA -0.166 4.183 4.340 0.015 0.000 0.237 134 R C 2.490 178.805 176.300 0.026 0.000 1.137 134 R CA 1.524 57.645 56.100 0.035 0.000 0.951 134 R CB -0.318 30.003 30.300 0.034 0.000 0.851 134 R HN 0.365 nan 8.270 nan 0.000 0.434 135 R N -0.078 120.457 120.500 0.057 0.000 2.075 135 R HA -0.052 4.297 4.340 0.015 0.000 0.232 135 R C 2.311 178.548 176.300 -0.106 0.000 1.126 135 R CA 1.288 57.392 56.100 0.006 0.000 0.963 135 R CB -0.279 30.097 30.300 0.127 0.000 0.858 135 R HN 0.206 nan 8.270 nan 0.000 0.435 136 A N 0.680 123.466 122.820 -0.057 0.000 1.930 136 A HA -0.218 4.111 4.320 0.015 0.000 0.217 136 A C 2.073 179.613 177.584 -0.074 0.000 1.175 136 A CA 1.290 53.259 52.037 -0.114 0.000 0.627 136 A CB -0.345 18.639 19.000 -0.026 0.000 0.815 136 A HN 0.190 nan 8.150 nan 0.000 0.443 137 Q N 0.009 119.792 119.800 -0.029 0.000 2.170 137 Q HA 0.004 4.353 4.340 0.015 0.000 0.203 137 Q C 1.904 177.885 176.000 -0.033 0.000 0.976 137 Q CA 1.833 57.625 55.803 -0.019 0.000 0.858 137 Q CB -0.615 28.123 28.738 0.000 0.000 0.907 137 Q HN 0.560 nan 8.270 nan 0.000 0.433 138 A N -0.413 122.379 122.820 -0.048 0.000 2.121 138 A HA 0.143 4.472 4.320 0.015 0.000 0.218 138 A C 1.817 179.356 177.584 -0.076 0.000 1.154 138 A CA 1.298 53.301 52.037 -0.056 0.000 0.679 138 A CB -0.499 18.465 19.000 -0.060 0.000 0.795 138 A HN 0.399 nan 8.150 nan 0.000 0.458 139 A N -1.739 121.020 122.820 -0.102 0.000 2.507 139 A HA 0.475 4.804 4.320 0.015 0.000 0.270 139 A C 1.450 179.002 177.584 -0.054 0.000 1.318 139 A CA 0.828 52.806 52.037 -0.098 0.000 0.924 139 A CB -0.884 18.016 19.000 -0.166 0.000 1.061 139 A HN 1.746 nan 8.150 nan 0.000 0.516 140 G N -1.628 107.150 108.800 -0.036 0.000 2.141 140 G HA2 -0.161 3.808 3.960 0.015 0.000 0.242 140 G HA3 -0.161 3.808 3.960 0.015 0.000 0.242 140 G C -0.022 174.875 174.900 -0.005 0.000 0.982 140 G CA 0.174 45.266 45.100 -0.013 0.000 0.662 140 G HN 0.942 nan 8.290 nan 0.000 0.527 141 V N 0.859 120.765 119.914 -0.014 0.000 2.531 141 V HA 0.563 4.692 4.120 0.015 0.000 0.301 141 V C -0.290 175.813 176.094 0.015 0.000 1.034 141 V CA -1.282 61.019 62.300 0.001 0.000 0.865 141 V CB 1.865 33.677 31.823 -0.018 0.000 0.995 141 V HN 0.310 nan 8.190 nan 0.000 0.424 142 N N 4.473 123.197 118.700 0.041 0.000 2.420 142 N HA 0.364 5.113 4.740 0.015 0.000 0.249 142 N C 0.063 175.640 175.510 0.112 0.000 1.033 142 N CA -0.226 52.858 53.050 0.057 0.000 0.944 142 N CB 1.296 39.811 38.487 0.047 0.000 1.113 142 N HN 0.674 nan 8.380 nan 0.000 0.502 143 L N 2.440 123.735 121.223 0.120 0.000 2.741 143 L HA 0.188 4.537 4.340 0.015 0.000 0.237 143 L C 1.530 178.523 176.870 0.204 0.000 1.178 143 L CA -0.076 54.903 54.840 0.231 0.000 0.973 143 L CB 0.149 42.280 42.059 0.119 0.000 1.255 143 L HN 0.477 nan 8.230 nan 0.000 0.498 144 E N 1.249 121.507 120.200 0.097 0.000 2.153 144 E HA -0.200 4.158 4.350 0.015 0.000 0.194 144 E C 1.619 178.207 176.600 -0.020 0.000 0.988 144 E CA 1.311 57.734 56.400 0.038 0.000 0.811 144 E CB 0.090 29.798 29.700 0.013 0.000 0.746 144 E HN 0.317 nan 8.360 nan 0.000 0.466 145 N N -0.471 118.162 118.700 -0.112 0.000 2.571 145 N HA -0.093 4.656 4.740 0.015 0.000 0.189 145 N C -0.009 175.175 175.510 -0.543 0.000 1.154 145 N CA 0.565 53.411 53.050 -0.340 0.000 0.907 145 N CB -0.026 38.178 38.487 -0.472 0.000 0.977 145 N HN 0.238 nan 8.380 nan 0.000 0.449 146 F N -0.310 119.638 119.950 -0.004 0.000 2.654 146 F HA 0.338 4.872 4.527 0.013 0.000 0.303 146 F C 1.906 177.708 175.800 0.004 0.000 1.099 146 F CA -0.604 57.396 58.000 0.001 0.000 1.270 146 F CB 0.121 39.095 39.000 -0.042 0.000 1.024 146 F HN -0.127 nan 8.300 nan 0.000 0.548 147 R N 1.336 121.899 120.500 0.104 0.000 2.096 147 R HA -0.209 4.140 4.340 0.015 0.000 0.240 147 R C 1.642 177.992 176.300 0.084 0.000 1.139 147 R CA 2.307 58.453 56.100 0.077 0.000 0.952 147 R CB -0.125 30.198 30.300 0.038 0.000 0.854 147 R HN 0.346 nan 8.270 nan 0.000 0.436 148 E N -0.317 119.928 120.200 0.075 0.000 2.077 148 E HA -0.183 4.176 4.350 0.015 0.000 0.193 148 E C 2.269 178.940 176.600 0.119 0.000 0.989 148 E CA 1.303 57.747 56.400 0.074 0.000 0.800 148 E CB -0.020 29.709 29.700 0.049 0.000 0.746 148 E HN 0.371 nan 8.360 nan 0.000 0.452 149 R N 0.386 120.998 120.500 0.187 0.000 2.092 149 R HA -0.074 4.274 4.340 0.015 0.000 0.231 149 R C 2.443 178.967 176.300 0.373 0.000 1.119 149 R CA 0.803 57.072 56.100 0.283 0.000 0.970 149 R CB -0.251 30.304 30.300 0.425 0.000 0.864 149 R HN 0.166 nan 8.270 nan 0.000 0.440 150 L N 0.397 121.786 121.223 0.276 0.000 2.046 150 L HA -0.208 4.140 4.340 0.015 0.000 0.208 150 L C 2.147 179.104 176.870 0.145 0.000 1.077 150 L CA 1.431 56.383 54.840 0.187 0.000 0.747 150 L CB -0.443 41.632 42.059 0.026 0.000 0.896 150 L HN 0.165 nan 8.230 nan 0.000 0.432 151 D N 0.169 120.631 120.400 0.104 0.000 2.104 151 D HA -0.203 4.446 4.640 0.015 0.000 0.194 151 D C 1.802 178.142 176.300 0.066 0.000 0.994 151 D CA 1.240 55.281 54.000 0.067 0.000 0.830 151 D CB -0.000 40.830 40.800 0.051 0.000 0.959 151 D HN 0.153 nan 8.370 nan 0.000 0.452 152 N N -0.149 118.599 118.700 0.079 0.000 2.520 152 N HA -0.045 4.704 4.740 0.015 0.000 0.185 152 N C 1.186 176.720 175.510 0.039 0.000 1.068 152 N CA 0.876 53.956 53.050 0.050 0.000 0.911 152 N CB -0.209 38.303 38.487 0.042 0.000 0.961 152 N HN 0.277 nan 8.380 nan 0.000 0.446 153 A N 0.477 123.345 122.820 0.081 0.000 2.218 153 A HA -0.021 4.308 4.320 0.015 0.000 0.209 153 A C 1.025 178.632 177.584 0.038 0.000 1.168 153 A CA -0.193 51.880 52.037 0.059 0.000 0.804 153 A CB -0.080 19.029 19.000 0.182 0.000 0.834 153 A HN 0.245 nan 8.150 nan 0.000 0.482 154 R N -1.566 118.954 120.500 0.035 0.000 2.410 154 R HA 0.790 5.139 4.340 0.015 0.000 0.288 154 R C -0.274 176.029 176.300 0.005 0.000 1.051 154 R CA 0.150 56.258 56.100 0.013 0.000 1.021 154 R CB -0.861 29.445 30.300 0.010 0.000 1.032 154 R HN 1.530 nan 8.270 nan 0.000 0.481 155 V N 0.000 119.913 119.914 -0.002 0.000 2.409 155 V HA 0.000 4.129 4.120 0.015 0.000 0.244 155 V CA 0.000 nan 62.300 nan 0.000 1.235 155 V CB 0.000 nan 31.823 nan 0.000 1.184 155 V HN 0.000 nan 8.190 nan 0.000 0.556