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 2xle_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYKKKK 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 F HA 0.000 nan 4.527 nan 0.000 0.279 2 F C 0.000 175.777 175.800 -0.038 0.000 0.967 2 F CA 0.000 57.966 58.000 -0.056 0.000 1.383 2 F CB 0.000 38.958 39.000 -0.071 0.000 1.145 3 A N 2.438 125.340 122.820 0.137 0.000 1.930 3 A HA 0.101 4.422 4.320 0.001 0.000 0.217 3 A C 0.744 178.364 177.584 0.059 0.000 1.175 3 A CA 1.329 53.406 52.037 0.067 0.000 0.627 3 A CB 0.016 19.044 19.000 0.046 0.000 0.815 3 A HN 0.576 nan 8.150 nan 0.000 0.443 4 K N -2.073 118.367 120.400 0.067 0.000 2.444 4 K HA 0.385 4.706 4.320 0.001 0.000 0.252 4 K C -2.410 174.196 176.600 0.009 0.000 0.993 4 K CA -2.086 54.217 56.287 0.027 0.000 0.847 4 K CB 1.802 34.306 32.500 0.006 0.000 1.340 4 K HN -0.243 nan 8.250 nan 0.000 0.446 5 P HA -0.170 nan 4.420 nan 0.000 0.216 5 P C 0.470 177.704 177.300 -0.110 0.000 1.150 5 P CA 1.426 64.481 63.100 -0.075 0.000 0.837 5 P CB 0.298 31.944 31.700 -0.089 0.000 0.786 6 E N -0.142 120.011 120.200 -0.078 0.000 2.147 6 E HA -0.202 4.149 4.350 0.001 0.000 0.199 6 E C 1.751 178.289 176.600 -0.103 0.000 1.005 6 E CA 1.500 57.854 56.400 -0.077 0.000 0.810 6 E CB -0.762 28.912 29.700 -0.042 0.000 0.736 6 E HN 0.358 nan 8.360 nan 0.000 0.460 7 D N -0.360 119.987 120.400 -0.088 0.000 2.149 7 D HA -0.076 4.565 4.640 0.001 0.000 0.201 7 D C 1.852 177.903 176.300 -0.416 0.000 0.972 7 D CA 1.252 55.203 54.000 -0.082 0.000 0.835 7 D CB -0.177 40.689 40.800 0.109 0.000 0.966 7 D HN 0.223 nan 8.370 nan 0.000 0.476 8 A N 0.970 123.367 122.820 -0.705 0.000 1.930 8 A HA -0.105 4.215 4.320 0.001 0.000 0.217 8 A C 2.554 179.773 177.584 -0.609 0.000 1.175 8 A CA 0.936 52.246 52.037 -1.212 0.000 0.627 8 A CB -0.680 17.861 19.000 -0.765 0.000 0.815 8 A HN 0.112 nan 8.150 nan 0.000 0.443 9 V N 0.345 120.045 119.914 -0.358 0.000 2.295 9 V HA -0.297 3.824 4.120 0.001 0.000 0.246 9 V C 2.548 178.529 176.094 -0.188 0.000 1.049 9 V CA 2.467 64.623 62.300 -0.239 0.000 1.024 9 V CB -0.693 31.046 31.823 -0.140 0.000 0.648 9 V HN 0.710 nan 8.190 nan 0.000 0.447 10 K N -0.850 119.460 120.400 -0.151 0.000 2.032 10 K HA -0.261 4.060 4.320 0.001 0.000 0.209 10 K C 2.267 178.818 176.600 -0.083 0.000 1.048 10 K CA 2.063 58.297 56.287 -0.090 0.000 0.927 10 K CB -0.414 32.057 32.500 -0.048 0.000 0.712 10 K HN 0.505 nan 8.250 nan 0.000 0.441 11 Y N 2.317 122.475 120.300 -0.237 0.000 2.097 11 Y HA -0.285 4.266 4.550 0.001 0.000 0.282 11 Y C 2.332 178.117 175.900 -0.193 0.000 1.152 11 Y CA 2.430 60.425 58.100 -0.174 0.000 1.136 11 Y CB -0.261 38.092 38.460 -0.179 0.000 0.975 11 Y HN 0.105 nan 8.280 nan 0.000 0.498 12 R N 0.136 120.593 120.500 -0.072 0.000 2.092 12 R HA -0.175 4.166 4.340 0.001 0.000 0.231 12 R C 1.954 178.149 176.300 -0.174 0.000 1.119 12 R CA 1.834 57.833 56.100 -0.170 0.000 0.970 12 R CB -0.934 29.104 30.300 -0.437 0.000 0.864 12 R HN 0.459 nan 8.270 nan 0.000 0.440 13 Q N 1.009 120.723 119.800 -0.143 0.000 2.096 13 Q HA -0.087 4.254 4.340 0.001 0.000 0.204 13 Q C 2.254 178.195 176.000 -0.099 0.000 0.982 13 Q CA 2.123 57.875 55.803 -0.085 0.000 0.850 13 Q CB 0.012 28.714 28.738 -0.060 0.000 0.901 13 Q HN 0.404 nan 8.270 nan 0.000 0.422 14 S N 0.657 116.269 115.700 -0.146 0.000 2.368 14 S HA -0.124 4.347 4.470 0.001 0.000 0.224 14 S C 2.070 176.557 174.600 -0.189 0.000 1.029 14 S CA 0.935 59.042 58.200 -0.155 0.000 0.988 14 S CB -0.249 62.840 63.200 -0.184 0.000 0.838 14 S HN 0.498 nan 8.310 nan 0.000 0.462 15 A N 1.412 124.051 122.820 -0.302 0.000 1.902 15 A HA -0.014 4.307 4.320 0.001 0.000 0.217 15 A C 2.111 179.605 177.584 -0.150 0.000 1.181 15 A CA 1.180 53.052 52.037 -0.275 0.000 0.623 15 A CB -0.709 18.069 19.000 -0.371 0.000 0.818 15 A HN 0.445 nan 8.150 nan 0.000 0.443 16 L N -0.963 120.184 121.223 -0.127 0.000 2.093 16 L HA -0.132 4.208 4.340 0.001 0.000 0.208 16 L C 2.774 179.642 176.870 -0.004 0.000 1.085 16 L CA 1.621 56.427 54.840 -0.058 0.000 0.755 16 L CB -0.822 41.226 42.059 -0.020 0.000 0.904 16 L HN 0.319 nan 8.230 nan 0.000 0.435 17 T N 0.160 114.706 114.554 -0.012 0.000 2.720 17 T HA -0.204 4.147 4.350 0.001 0.000 0.268 17 T C 1.872 176.597 174.700 0.041 0.000 1.037 17 T CA 1.358 63.467 62.100 0.013 0.000 1.144 17 T CB -0.213 68.653 68.868 -0.004 0.000 0.864 17 T HN 0.045 nan 8.240 nan 0.000 0.444 18 L N 0.360 121.607 121.223 0.039 0.000 2.056 18 L HA 0.063 4.404 4.340 0.001 0.000 0.207 18 L C 2.481 179.470 176.870 0.198 0.000 1.078 18 L CA 1.580 56.494 54.840 0.123 0.000 0.749 18 L CB -0.630 41.488 42.059 0.099 0.000 0.901 18 L HN 0.291 nan 8.230 nan 0.000 0.433 19 M N -1.678 118.004 119.600 0.137 0.000 2.108 19 M HA -0.257 4.224 4.480 0.001 0.000 0.261 19 M C 2.332 178.771 176.300 0.231 0.000 1.066 19 M CA 1.916 57.331 55.300 0.192 0.000 1.107 19 M CB -0.521 32.160 32.600 0.135 0.000 1.356 19 M HN 0.338 nan 8.290 nan 0.000 0.406 20 A N -0.641 122.276 122.820 0.161 0.000 1.873 20 A HA -0.230 4.090 4.320 0.001 0.000 0.218 20 A C 2.256 179.954 177.584 0.190 0.000 1.193 20 A CA 2.482 54.625 52.037 0.178 0.000 0.629 20 A CB -1.154 17.911 19.000 0.109 0.000 0.826 20 A HN 0.483 nan 8.150 nan 0.000 0.447 21 S N -1.489 114.282 115.700 0.118 0.000 2.355 21 S HA -0.189 4.282 4.470 0.001 0.000 0.222 21 S C 2.005 176.581 174.600 -0.040 0.000 1.031 21 S CA 1.317 59.526 58.200 0.015 0.000 0.993 21 S CB -0.636 62.529 63.200 -0.059 0.000 0.859 21 S HN 0.704 nan 8.310 nan 0.000 0.453 22 H N -0.858 118.296 119.070 0.140 0.000 2.421 22 H HA -0.053 4.504 4.556 0.001 0.000 0.298 22 H C 1.914 177.375 175.328 0.222 0.000 1.087 22 H CA 1.493 57.633 56.048 0.153 0.000 1.330 22 H CB -0.405 29.437 29.762 0.133 0.000 1.388 22 H HN 0.549 nan 8.280 nan 0.000 0.526 23 F N 1.107 121.179 119.950 0.204 0.000 2.074 23 F HA 0.013 4.541 4.527 0.001 0.000 0.293 23 F C 2.634 178.597 175.800 0.273 0.000 1.116 23 F CA 1.481 59.609 58.000 0.213 0.000 1.212 23 F CB -0.640 38.433 39.000 0.122 0.000 0.998 23 F HN 0.028 nan 8.300 nan 0.000 0.471 24 G N 0.701 109.597 108.800 0.162 0.000 2.448 24 G HA2 -0.265 3.696 3.960 0.001 0.000 0.219 24 G HA3 -0.265 3.696 3.960 0.001 0.000 0.219 24 G C 1.627 176.534 174.900 0.013 0.000 1.127 24 G CA 0.709 45.853 45.100 0.075 0.000 0.766 24 G HN 0.516 nan 8.290 nan 0.000 0.552 25 R N -0.276 120.224 120.500 0.000 0.000 2.285 25 R HA 0.173 4.514 4.340 0.001 0.000 0.213 25 R C 1.908 178.174 176.300 -0.057 0.000 1.068 25 R CA 0.930 57.009 56.100 -0.036 0.000 1.004 25 R CB -0.369 29.893 30.300 -0.064 0.000 0.873 25 R HN 0.345 nan 8.270 nan 0.000 0.467 26 M N 0.779 120.333 119.600 -0.077 0.000 2.556 26 M HA 0.065 4.546 4.480 0.001 0.000 0.245 26 M C 1.111 177.171 176.300 -0.399 0.000 1.128 26 M CA 0.706 55.892 55.300 -0.190 0.000 1.069 26 M CB 0.319 32.826 32.600 -0.156 0.000 1.469 26 M HN 0.121 nan 8.290 nan 0.000 0.494 27 T N 1.506 115.875 114.554 -0.308 0.000 2.720 27 T HA -0.095 4.256 4.350 0.001 0.000 0.268 27 T C -0.820 173.728 174.700 -0.253 0.000 1.037 27 T CA 1.386 63.289 62.100 -0.329 0.000 1.144 27 T CB -1.255 67.571 68.868 -0.071 0.000 0.864 27 T HN 0.251 nan 8.240 nan 0.000 0.444 28 P HA 0.015 nan 4.420 nan 0.000 0.218 28 P C 1.623 178.845 177.300 -0.130 0.000 1.149 28 P CA 0.493 63.525 63.100 -0.113 0.000 0.817 28 P CB -0.196 31.461 31.700 -0.070 0.000 0.785 29 V N -0.359 119.462 119.914 -0.154 0.000 2.261 29 V HA -0.195 3.926 4.120 0.001 0.000 0.246 29 V C 2.469 178.439 176.094 -0.208 0.000 1.047 29 V CA 1.754 63.977 62.300 -0.130 0.000 1.015 29 V CB -1.329 30.448 31.823 -0.077 0.000 0.642 29 V HN -0.045 nan 8.190 nan 0.000 0.446 30 V N -0.181 119.518 119.914 -0.358 0.000 2.392 30 V HA -0.271 3.850 4.120 0.001 0.000 0.249 30 V C 2.275 178.222 176.094 -0.245 0.000 1.059 30 V CA 1.948 64.013 62.300 -0.393 0.000 1.051 30 V CB -0.737 30.665 31.823 -0.702 0.000 0.658 30 V HN 0.547 nan 8.190 nan 0.000 0.455 31 K N -0.439 119.841 120.400 -0.202 0.000 2.459 31 K HA 0.193 4.514 4.320 0.001 0.000 0.193 31 K C 1.554 178.101 176.600 -0.088 0.000 1.030 31 K CA 0.665 56.881 56.287 -0.119 0.000 1.026 31 K CB 0.152 32.596 32.500 -0.093 0.000 0.809 31 K HN 0.570 nan 8.250 nan 0.000 0.504 32 G N 1.629 110.374 108.800 -0.093 0.000 2.179 32 G HA2 -0.338 3.623 3.960 0.001 0.000 0.260 32 G HA3 -0.338 3.623 3.960 0.001 0.000 0.260 32 G C 0.660 175.536 174.900 -0.041 0.000 0.977 32 G CA 0.496 45.562 45.100 -0.058 0.000 0.641 32 G HN 0.417 nan 8.290 nan 0.000 0.533 33 Q N -0.257 119.515 119.800 -0.047 0.000 2.432 33 Q HA 0.529 4.870 4.340 0.001 0.000 0.205 33 Q C 1.266 177.249 176.000 -0.028 0.000 0.945 33 Q CA 0.947 56.729 55.803 -0.035 0.000 0.924 33 Q CB 0.402 29.118 28.738 -0.036 0.000 1.016 33 Q HN 0.913 nan 8.270 nan 0.000 0.503 34 A N 1.586 124.388 122.820 -0.030 0.000 2.413 34 A HA 0.610 4.930 4.320 0.001 0.000 0.307 34 A C -2.567 175.017 177.584 0.000 0.000 1.087 34 A CA -1.774 50.252 52.037 -0.018 0.000 0.750 34 A CB 0.848 19.833 19.000 -0.025 0.000 1.296 34 A HN -0.118 nan 8.150 nan 0.000 0.423 35 P HA 0.124 nan 4.420 nan 0.000 0.272 35 P C -1.325 176.025 177.300 0.083 0.000 1.230 35 P CA 0.141 63.261 63.100 0.035 0.000 0.788 35 P CB 0.327 32.033 31.700 0.010 0.000 0.949 36 Y N 1.583 121.860 120.300 -0.038 0.000 2.385 36 Y HA 0.354 4.904 4.550 0.001 0.000 0.341 36 Y C -0.715 175.169 175.900 -0.025 0.000 0.965 36 Y CA -1.026 57.052 58.100 -0.038 0.000 1.180 36 Y CB 0.232 38.668 38.460 -0.040 0.000 1.139 36 Y HN 0.199 nan 8.280 nan 0.000 0.502 37 D N 4.714 124.883 120.400 -0.385 0.000 2.441 37 D HA 0.430 5.071 4.640 0.001 0.000 0.231 37 D C 0.678 176.621 176.300 -0.596 0.000 1.073 37 D CA 0.180 53.927 54.000 -0.421 0.000 0.850 37 D CB 1.649 42.341 40.800 -0.180 0.000 1.062 37 D HN 0.725 nan 8.370 nan 0.000 0.524 38 A N 3.653 126.010 122.820 -0.771 0.000 1.908 38 A HA -0.082 4.238 4.320 0.001 0.000 0.218 38 A C 2.057 179.530 177.584 -0.185 0.000 1.181 38 A CA 1.957 53.674 52.037 -0.534 0.000 0.627 38 A CB -0.547 18.265 19.000 -0.312 0.000 0.818 38 A HN 0.608 nan 8.150 nan 0.000 0.445 39 A N -0.745 121.988 122.820 -0.145 0.000 1.898 39 A HA -0.210 4.111 4.320 0.001 0.000 0.216 39 A C 2.229 179.790 177.584 -0.039 0.000 1.181 39 A CA 1.774 53.772 52.037 -0.066 0.000 0.620 39 A CB -0.604 18.362 19.000 -0.057 0.000 0.819 39 A HN 0.688 nan 8.150 nan 0.000 0.442 40 Q N -0.343 119.424 119.800 -0.055 0.000 2.030 40 Q HA -0.192 4.149 4.340 0.001 0.000 0.204 40 Q C 1.905 177.919 176.000 0.023 0.000 0.986 40 Q CA 1.941 57.735 55.803 -0.016 0.000 0.843 40 Q CB -0.241 28.481 28.738 -0.026 0.000 0.904 40 Q HN 0.522 nan 8.270 nan 0.000 0.420 41 I N 1.371 121.961 120.570 0.033 0.000 2.315 41 I HA -0.236 3.935 4.170 0.001 0.000 0.248 41 I C 2.483 178.659 176.117 0.098 0.000 1.117 41 I CA 1.446 62.809 61.300 0.104 0.000 1.404 41 I CB -1.111 37.022 38.000 0.221 0.000 1.071 41 I HN 0.337 nan 8.210 nan 0.000 0.419 42 K N 1.295 121.737 120.400 0.071 0.000 2.032 42 K HA -0.179 4.141 4.320 0.001 0.000 0.209 42 K C 2.192 178.824 176.600 0.053 0.000 1.048 42 K CA 1.748 58.072 56.287 0.061 0.000 0.927 42 K CB -0.008 32.515 32.500 0.039 0.000 0.712 42 K HN 0.232 nan 8.250 nan 0.000 0.441 43 A N 1.104 123.949 122.820 0.043 0.000 1.930 43 A HA -0.205 4.116 4.320 0.001 0.000 0.217 43 A C 1.885 179.504 177.584 0.059 0.000 1.175 43 A CA 1.949 54.010 52.037 0.040 0.000 0.627 43 A CB -0.814 18.204 19.000 0.031 0.000 0.815 43 A HN 0.547 nan 8.150 nan 0.000 0.443 44 N N -0.147 118.606 118.700 0.087 0.000 2.142 44 N HA -0.117 4.623 4.740 0.001 0.000 0.186 44 N C 1.395 176.984 175.510 0.130 0.000 1.023 44 N CA 1.715 54.848 53.050 0.138 0.000 0.852 44 N CB -0.259 38.328 38.487 0.167 0.000 0.998 44 N HN 0.129 nan 8.380 nan 0.000 0.424 45 V N 0.761 120.747 119.914 0.119 0.000 2.490 45 V HA -0.160 3.960 4.120 0.001 0.000 0.250 45 V C 1.950 178.087 176.094 0.073 0.000 1.061 45 V CA 1.599 63.969 62.300 0.117 0.000 1.064 45 V CB -0.601 31.294 31.823 0.120 0.000 0.670 45 V HN 0.377 nan 8.190 nan 0.000 0.461 46 E N -0.081 120.148 120.200 0.049 0.000 2.077 46 E HA -0.183 4.168 4.350 0.001 0.000 0.193 46 E C 2.248 178.848 176.600 0.000 0.000 0.989 46 E CA 1.548 57.962 56.400 0.025 0.000 0.800 46 E CB -0.230 29.481 29.700 0.019 0.000 0.746 46 E HN 0.452 nan 8.360 nan 0.000 0.452 47 V N 1.215 121.114 119.914 -0.026 0.000 2.295 47 V HA -0.237 3.884 4.120 0.001 0.000 0.246 47 V C 2.263 178.292 176.094 -0.110 0.000 1.049 47 V CA 1.419 63.647 62.300 -0.121 0.000 1.024 47 V CB -0.392 31.267 31.823 -0.273 0.000 0.648 47 V HN 0.245 nan 8.190 nan 0.000 0.447 48 L N 0.529 121.741 121.223 -0.017 0.000 2.083 48 L HA -0.173 4.167 4.340 0.001 0.000 0.209 48 L C 2.405 179.316 176.870 0.067 0.000 1.083 48 L CA 2.134 57.022 54.840 0.079 0.000 0.752 48 L CB -0.823 41.352 42.059 0.194 0.000 0.899 48 L HN 0.296 nan 8.230 nan 0.000 0.433 49 K N -1.449 118.977 120.400 0.042 0.000 2.057 49 K HA -0.146 4.174 4.320 0.001 0.000 0.206 49 K C 1.820 178.440 176.600 0.034 0.000 1.050 49 K CA 1.758 58.063 56.287 0.029 0.000 0.935 49 K CB -0.166 32.345 32.500 0.018 0.000 0.715 49 K HN 0.386 nan 8.250 nan 0.000 0.439 50 T N 2.236 116.800 114.554 0.018 0.000 2.684 50 T HA -0.123 4.227 4.350 0.001 0.000 0.267 50 T C 1.854 176.571 174.700 0.028 0.000 1.036 50 T CA 1.469 63.580 62.100 0.018 0.000 1.148 50 T CB -0.160 68.705 68.868 -0.005 0.000 0.863 50 T HN 0.176 nan 8.240 nan 0.000 0.436 51 L N 0.798 122.028 121.223 0.012 0.000 2.083 51 L HA -0.057 4.283 4.340 0.001 0.000 0.209 51 L C 2.711 179.616 176.870 0.059 0.000 1.083 51 L CA 0.887 55.735 54.840 0.014 0.000 0.752 51 L CB -0.512 41.550 42.059 0.005 0.000 0.899 51 L HN 0.204 nan 8.230 nan 0.000 0.433 52 S N -0.330 115.454 115.700 0.140 0.000 2.515 52 S HA -0.009 4.461 4.470 0.001 0.000 0.231 52 S C 1.925 176.742 174.600 0.361 0.000 0.987 52 S CA 0.867 59.256 58.200 0.314 0.000 0.936 52 S CB -0.017 63.357 63.200 0.290 0.000 0.766 52 S HN 0.473 nan 8.310 nan 0.000 0.528 53 A N 0.538 123.477 122.820 0.199 0.000 2.178 53 A HA 0.313 4.634 4.320 0.001 0.000 0.211 53 A C 1.787 179.428 177.584 0.094 0.000 1.157 53 A CA 0.254 52.430 52.037 0.231 0.000 0.780 53 A CB -0.224 18.872 19.000 0.160 0.000 0.828 53 A HN 0.447 nan 8.150 nan 0.000 0.476 54 L N -0.667 120.535 121.223 -0.035 0.000 2.162 54 L HA -0.005 4.336 4.340 0.001 0.000 0.205 54 L C -0.762 176.044 176.870 -0.107 0.000 1.086 54 L CA 0.677 55.517 54.840 -0.000 0.000 0.778 54 L CB -1.240 40.852 42.059 0.056 0.000 0.928 54 L HN 0.160 nan 8.230 nan 0.000 0.446 55 P HA -0.163 nan 4.420 nan 0.000 0.220 55 P C 0.814 178.037 177.300 -0.127 0.000 1.148 55 P CA 1.434 64.193 63.100 -0.567 0.000 0.803 55 P CB -0.102 30.804 31.700 -1.323 0.000 0.782 56 W N -0.843 120.682 121.300 0.375 0.000 3.047 56 W HA 0.264 4.925 4.660 0.002 0.000 0.250 56 W C 1.976 178.681 176.519 0.310 0.000 1.314 56 W CA 0.098 57.663 57.345 0.367 0.000 1.540 56 W CB -0.738 28.848 29.460 0.209 0.000 1.127 56 W HN -0.113 nan 8.180 nan 0.000 0.679 57 A N 0.590 123.612 122.820 0.336 0.000 2.218 57 A HA 0.421 4.742 4.320 0.001 0.000 0.209 57 A C 1.746 179.472 177.584 0.237 0.000 1.168 57 A CA 0.983 53.163 52.037 0.239 0.000 0.804 57 A CB -0.395 18.684 19.000 0.132 0.000 0.834 57 A HN 0.135 nan 8.150 nan 0.000 0.482 58 A N -1.539 121.413 122.820 0.220 0.000 2.535 58 A HA 0.572 4.893 4.320 0.001 0.000 0.273 58 A C 0.135 177.651 177.584 -0.113 0.000 1.267 58 A CA -0.240 51.816 52.037 0.032 0.000 0.940 58 A CB -0.259 18.658 19.000 -0.138 0.000 1.101 58 A HN 0.320 nan 8.150 nan 0.000 0.521 59 F N 0.329 120.387 119.950 0.181 0.000 2.923 59 F HA 0.381 4.909 4.527 0.002 0.000 0.314 59 F C 1.409 177.384 175.800 0.291 0.000 1.196 59 F CA -0.556 57.572 58.000 0.213 0.000 1.320 59 F CB 0.493 39.480 39.000 -0.022 0.000 0.953 59 F HN 0.238 nan 8.300 nan 0.000 0.505 60 G N 0.778 109.799 108.800 0.368 0.000 2.599 60 G HA2 0.339 4.300 3.960 0.001 0.000 0.264 60 G HA3 0.339 4.300 3.960 0.001 0.000 0.264 60 G C -2.650 172.420 174.900 0.284 0.000 1.200 60 G CA -1.422 43.853 45.100 0.291 0.000 0.896 60 G HN -0.083 nan 8.290 nan 0.000 0.536 61 P HA 0.179 nan 4.420 nan 0.000 0.265 61 P C 0.820 178.141 177.300 0.034 0.000 1.193 61 P CA 1.565 64.740 63.100 0.126 0.000 0.765 61 P CB 0.888 32.642 31.700 0.090 0.000 0.823 62 G N 2.155 110.903 108.800 -0.086 0.000 2.141 62 G HA2 -0.230 3.731 3.960 0.001 0.000 0.242 62 G HA3 -0.230 3.731 3.960 0.001 0.000 0.242 62 G C 0.500 175.298 174.900 -0.171 0.000 0.982 62 G CA 0.404 45.423 45.100 -0.135 0.000 0.662 62 G HN 0.706 nan 8.290 nan 0.000 0.527 63 T N -1.699 112.736 114.554 -0.198 0.000 3.215 63 T HA 0.524 4.874 4.350 0.001 0.000 0.271 63 T C 0.410 174.932 174.700 -0.296 0.000 1.012 63 T CA 0.281 62.294 62.100 -0.145 0.000 0.899 63 T CB 0.598 69.478 68.868 0.019 0.000 1.089 63 T HN 0.276 nan 8.240 nan 0.000 0.552 64 E N 1.309 121.073 120.200 -0.727 0.000 2.502 64 E HA 0.511 4.862 4.350 0.001 0.000 0.261 64 E C 0.835 177.280 176.600 -0.258 0.000 0.974 64 E CA 1.380 57.345 56.400 -0.725 0.000 0.936 64 E CB 0.145 29.447 29.700 -0.664 0.000 0.926 64 E HN 0.760 nan 8.360 nan 0.000 0.459 65 G N 0.180 108.923 108.800 -0.094 0.000 2.359 65 G HA2 0.478 4.438 3.960 0.001 0.000 0.293 65 G HA3 0.478 4.438 3.960 0.001 0.000 0.293 65 G C 0.210 175.138 174.900 0.046 0.000 1.300 65 G CA -0.073 45.008 45.100 -0.031 0.000 0.888 65 G HN 1.001 nan 8.290 nan 0.000 0.541 66 G N -0.155 108.658 108.800 0.021 0.000 2.556 66 G HA2 -0.150 3.811 3.960 0.001 0.000 0.283 66 G HA3 -0.150 3.811 3.960 0.001 0.000 0.283 66 G C 0.265 175.205 174.900 0.067 0.000 1.177 66 G CA 1.049 46.171 45.100 0.036 0.000 0.978 66 G HN 1.330 nan 8.290 nan 0.000 0.554 67 D N 1.861 122.318 120.400 0.095 0.000 2.501 67 D HA 0.526 5.167 4.640 0.001 0.000 0.226 67 D C 0.939 177.336 176.300 0.161 0.000 1.198 67 D CA 0.708 54.770 54.000 0.105 0.000 0.830 67 D CB 0.279 41.125 40.800 0.076 0.000 1.014 67 D HN 0.827 nan 8.370 nan 0.000 0.496 68 A N 1.031 124.000 122.820 0.249 0.000 2.354 68 A HA 0.319 4.639 4.320 0.001 0.000 0.281 68 A C 0.677 178.469 177.584 0.346 0.000 1.174 68 A CA -0.357 51.889 52.037 0.349 0.000 0.828 68 A CB 0.430 19.797 19.000 0.612 0.000 1.099 68 A HN 0.033 nan 8.150 nan 0.000 0.516 69 R N 3.416 124.055 120.500 0.231 0.000 2.643 69 R HA 0.146 4.487 4.340 0.001 0.000 0.270 69 R C -1.581 174.951 176.300 0.385 0.000 1.061 69 R CA -1.359 54.882 56.100 0.236 0.000 1.107 69 R CB 0.462 30.858 30.300 0.161 0.000 0.999 69 R HN 0.507 nan 8.270 nan 0.000 0.460 70 P HA -0.125 nan 4.420 nan 0.000 0.222 70 P C 0.147 177.702 177.300 0.425 0.000 1.147 70 P CA 1.205 64.605 63.100 0.499 0.000 0.790 70 P CB 0.290 32.121 31.700 0.219 0.000 0.780 71 E N -0.544 119.806 120.200 0.251 0.000 2.409 71 E HA -0.056 4.294 4.350 0.001 0.000 0.198 71 E C 1.899 178.539 176.600 0.067 0.000 1.024 71 E CA 0.337 56.857 56.400 0.201 0.000 0.861 71 E CB -0.995 28.831 29.700 0.210 0.000 0.788 71 E HN 0.291 nan 8.360 nan 0.000 0.521 72 I N -0.315 120.094 120.570 -0.269 0.000 2.315 72 I HA -0.280 3.891 4.170 0.001 0.000 0.251 72 I C 1.562 177.130 176.117 -0.916 0.000 1.125 72 I CA 1.095 61.702 61.300 -1.155 0.000 1.392 72 I CB -0.174 36.588 38.000 -2.064 0.000 1.065 72 I HN 0.306 nan 8.210 nan 0.000 0.424 73 W N -0.146 121.042 121.300 -0.186 0.000 2.699 73 W HA 0.072 4.732 4.660 0.001 0.000 0.267 73 W C 2.836 179.330 176.519 -0.040 0.000 1.182 73 W CA 0.997 58.282 57.345 -0.099 0.000 1.453 73 W CB -0.848 28.575 29.460 -0.062 0.000 1.054 73 W HN 0.182 nan 8.180 nan 0.000 0.595 74 S N -0.827 114.997 115.700 0.206 0.000 2.501 74 S HA -0.020 4.451 4.470 0.001 0.000 0.220 74 S C 0.232 174.888 174.600 0.094 0.000 0.997 74 S CA 0.623 58.904 58.200 0.135 0.000 0.919 74 S CB -0.225 63.050 63.200 0.124 0.000 0.778 74 S HN -0.066 nan 8.310 nan 0.000 0.523 75 D N 1.380 121.831 120.400 0.086 0.000 2.749 75 D HA 0.547 5.188 4.640 0.001 0.000 0.338 75 D C 0.941 177.253 176.300 0.020 0.000 1.236 75 D CA -0.005 54.043 54.000 0.081 0.000 0.845 75 D CB 0.947 41.842 40.800 0.158 0.000 1.080 75 D HN 0.321 nan 8.370 nan 0.000 0.497 76 A N 0.782 123.591 122.820 -0.017 0.000 1.902 76 A HA -0.098 4.223 4.320 0.001 0.000 0.217 76 A C 2.213 179.784 177.584 -0.021 0.000 1.181 76 A CA 1.880 53.881 52.037 -0.059 0.000 0.623 76 A CB -0.122 18.859 19.000 -0.032 0.000 0.818 76 A HN 0.406 nan 8.150 nan 0.000 0.443 77 A N -0.718 122.101 122.820 -0.001 0.000 1.933 77 A HA -0.061 4.260 4.320 0.001 0.000 0.218 77 A C 2.432 180.007 177.584 -0.015 0.000 1.175 77 A CA 2.052 54.084 52.037 -0.008 0.000 0.628 77 A CB -0.765 18.236 19.000 0.001 0.000 0.814 77 A HN 0.448 nan 8.150 nan 0.000 0.444 78 S N -1.399 114.316 115.700 0.025 0.000 2.383 78 S HA -0.063 4.407 4.470 0.001 0.000 0.227 78 S C 1.615 176.231 174.600 0.027 0.000 1.026 78 S CA 1.158 59.397 58.200 0.065 0.000 0.981 78 S CB -0.460 62.838 63.200 0.164 0.000 0.818 78 S HN 0.592 nan 8.310 nan 0.000 0.472 79 F N 2.474 122.241 119.950 -0.305 0.000 2.102 79 F HA -0.103 4.424 4.527 0.001 0.000 0.298 79 F C 2.269 177.801 175.800 -0.446 0.000 1.105 79 F CA 1.660 59.267 58.000 -0.655 0.000 1.239 79 F CB -0.230 38.164 39.000 -1.010 0.000 0.991 79 F HN 0.028 nan 8.300 nan 0.000 0.474 80 K N -0.097 120.160 120.400 -0.239 0.000 2.152 80 K HA -0.270 4.051 4.320 0.001 0.000 0.206 80 K C 2.182 178.606 176.600 -0.294 0.000 1.048 80 K CA 1.707 57.840 56.287 -0.257 0.000 0.933 80 K CB -0.217 32.218 32.500 -0.108 0.000 0.721 80 K HN 0.374 nan 8.250 nan 0.000 0.447 81 Q N 0.294 119.961 119.800 -0.222 0.000 2.061 81 Q HA -0.158 4.183 4.340 0.001 0.000 0.204 81 Q C 1.881 177.742 176.000 -0.233 0.000 0.984 81 Q CA 1.780 57.478 55.803 -0.175 0.000 0.846 81 Q CB 0.178 28.855 28.738 -0.101 0.000 0.902 81 Q HN 0.149 nan 8.270 nan 0.000 0.421 82 K N 0.102 120.306 120.400 -0.327 0.000 2.057 82 K HA -0.187 4.134 4.320 0.001 0.000 0.206 82 K C 2.029 178.323 176.600 -0.510 0.000 1.050 82 K CA 1.247 57.310 56.287 -0.373 0.000 0.935 82 K CB -0.211 32.061 32.500 -0.380 0.000 0.715 82 K HN 0.371 nan 8.250 nan 0.000 0.439 83 Q N 0.788 120.117 119.800 -0.785 0.000 2.079 83 Q HA -0.153 4.188 4.340 0.001 0.000 0.200 83 Q C 1.981 177.727 176.000 -0.423 0.000 0.974 83 Q CA 1.177 56.459 55.803 -0.868 0.000 0.840 83 Q CB 0.228 28.278 28.738 -1.146 0.000 0.898 83 Q HN 0.227 nan 8.270 nan 0.000 0.430 84 Q N -0.289 119.321 119.800 -0.316 0.000 2.172 84 Q HA -0.065 4.276 4.340 0.001 0.000 0.200 84 Q C 1.973 177.889 176.000 -0.141 0.000 0.964 84 Q CA 1.166 56.858 55.803 -0.184 0.000 0.855 84 Q CB -0.149 28.503 28.738 -0.144 0.000 0.918 84 Q HN 0.468 nan 8.270 nan 0.000 0.444 85 A N 0.681 123.419 122.820 -0.137 0.000 1.877 85 A HA -0.186 4.135 4.320 0.001 0.000 0.216 85 A C 1.914 179.454 177.584 -0.073 0.000 1.186 85 A CA 1.273 53.253 52.037 -0.095 0.000 0.620 85 A CB -0.839 18.111 19.000 -0.084 0.000 0.822 85 A HN 0.374 nan 8.150 nan 0.000 0.443 86 F N 0.877 120.700 119.950 -0.211 0.000 2.069 86 F HA -0.227 4.301 4.527 0.001 0.000 0.298 86 F C 2.442 178.173 175.800 -0.115 0.000 1.113 86 F CA 2.288 60.179 58.000 -0.181 0.000 1.214 86 F CB -0.659 38.196 39.000 -0.243 0.000 0.978 86 F HN 0.329 nan 8.300 nan 0.000 0.474 87 Q N -0.011 119.581 119.800 -0.346 0.000 2.096 87 Q HA -0.234 4.107 4.340 0.001 0.000 0.204 87 Q C 1.900 177.745 176.000 -0.259 0.000 0.982 87 Q CA 1.847 57.451 55.803 -0.333 0.000 0.850 87 Q CB -0.434 28.240 28.738 -0.107 0.000 0.901 87 Q HN 0.452 nan 8.270 nan 0.000 0.422 88 D N 0.335 120.627 120.400 -0.180 0.000 2.104 88 D HA -0.137 4.504 4.640 0.001 0.000 0.194 88 D C 1.542 177.761 176.300 -0.134 0.000 0.994 88 D CA 0.907 54.833 54.000 -0.125 0.000 0.830 88 D CB -0.430 40.315 40.800 -0.092 0.000 0.959 88 D HN 0.249 nan 8.370 nan 0.000 0.452 89 N N 0.461 119.061 118.700 -0.167 0.000 2.223 89 N HA -0.107 4.634 4.740 0.001 0.000 0.185 89 N C 1.823 177.229 175.510 -0.173 0.000 1.016 89 N CA 0.488 53.453 53.050 -0.141 0.000 0.863 89 N CB 0.147 38.565 38.487 -0.115 0.000 0.983 89 N HN 0.186 nan 8.380 nan 0.000 0.429 90 I N 1.107 121.493 120.570 -0.307 0.000 2.315 90 I HA -0.154 4.017 4.170 0.001 0.000 0.248 90 I C 2.307 178.354 176.117 -0.117 0.000 1.117 90 I CA 0.755 61.906 61.300 -0.248 0.000 1.404 90 I CB -0.949 36.816 38.000 -0.391 0.000 1.071 90 I HN -0.109 nan 8.210 nan 0.000 0.419 91 V N 1.165 121.013 119.914 -0.110 0.000 2.332 91 V HA -0.282 3.839 4.120 0.001 0.000 0.248 91 V C 2.438 178.514 176.094 -0.030 0.000 1.055 91 V CA 1.736 64.003 62.300 -0.056 0.000 1.038 91 V CB -0.702 31.089 31.823 -0.052 0.000 0.651 91 V HN 0.403 nan 8.190 nan 0.000 0.450 92 K N -0.590 119.790 120.400 -0.034 0.000 2.211 92 K HA -0.108 4.213 4.320 0.001 0.000 0.203 92 K C 2.016 178.626 176.600 0.016 0.000 1.050 92 K CA 0.978 57.260 56.287 -0.009 0.000 0.945 92 K CB -0.227 32.266 32.500 -0.011 0.000 0.732 92 K HN 0.273 nan 8.250 nan 0.000 0.451 93 L N 0.899 122.135 121.223 0.022 0.000 2.072 93 L HA -0.106 4.235 4.340 0.001 0.000 0.205 93 L C 1.960 178.868 176.870 0.065 0.000 1.079 93 L CA 1.700 56.581 54.840 0.069 0.000 0.752 93 L CB -0.452 41.668 42.059 0.102 0.000 0.906 93 L HN -0.031 nan 8.230 nan 0.000 0.436 94 S N -0.056 115.669 115.700 0.041 0.000 2.370 94 S HA -0.226 4.245 4.470 0.001 0.000 0.226 94 S C 2.104 176.727 174.600 0.038 0.000 1.033 94 S CA 1.264 59.488 58.200 0.040 0.000 1.011 94 S CB -0.692 62.521 63.200 0.021 0.000 0.852 94 S HN 0.669 nan 8.310 nan 0.000 0.457 95 A N 1.552 124.388 122.820 0.027 0.000 1.902 95 A HA 0.056 4.377 4.320 0.001 0.000 0.217 95 A C 2.375 179.980 177.584 0.036 0.000 1.181 95 A CA 1.828 53.880 52.037 0.026 0.000 0.623 95 A CB -1.151 17.858 19.000 0.015 0.000 0.818 95 A HN 0.531 nan 8.150 nan 0.000 0.443 96 A N -0.176 122.669 122.820 0.041 0.000 1.877 96 A HA 0.151 4.471 4.320 0.001 0.000 0.216 96 A C 2.498 180.122 177.584 0.067 0.000 1.186 96 A CA 2.144 54.209 52.037 0.046 0.000 0.620 96 A CB -1.036 17.991 19.000 0.044 0.000 0.822 96 A HN 1.120 nan 8.150 nan 0.000 0.443 97 A N -0.135 122.733 122.820 0.081 0.000 2.015 97 A HA -0.135 4.186 4.320 0.001 0.000 0.219 97 A C 1.618 179.258 177.584 0.093 0.000 1.163 97 A CA 1.794 53.896 52.037 0.110 0.000 0.646 97 A CB -0.473 18.592 19.000 0.108 0.000 0.806 97 A HN 0.471 nan 8.150 nan 0.000 0.448 98 D N 0.088 120.527 120.400 0.066 0.000 2.224 98 D HA 0.054 4.695 4.640 0.001 0.000 0.205 98 D C 1.977 178.309 176.300 0.053 0.000 0.965 98 D CA 1.260 55.290 54.000 0.051 0.000 0.852 98 D CB -0.306 40.516 40.800 0.036 0.000 0.947 98 D HN 0.438 nan 8.370 nan 0.000 0.494 99 A N 0.106 122.961 122.820 0.058 0.000 2.167 99 A HA 0.329 4.650 4.320 0.001 0.000 0.214 99 A C 1.855 179.487 177.584 0.079 0.000 1.151 99 A CA 1.142 53.212 52.037 0.054 0.000 0.735 99 A CB -0.434 18.592 19.000 0.043 0.000 0.802 99 A HN 0.244 nan 8.150 nan 0.000 0.467 100 G N -0.399 108.475 108.800 0.123 0.000 2.179 100 G HA2 -0.253 3.708 3.960 0.001 0.000 0.257 100 G HA3 -0.253 3.708 3.960 0.001 0.000 0.257 100 G C -0.151 174.907 174.900 0.262 0.000 1.010 100 G CA 0.458 45.681 45.100 0.204 0.000 0.736 100 G HN 0.626 nan 8.290 nan 0.000 0.513 101 D N -0.113 120.371 120.400 0.139 0.000 2.392 101 D HA 0.413 5.054 4.640 0.001 0.000 0.228 101 D C 1.407 177.639 176.300 -0.114 0.000 1.074 101 D CA -0.795 53.230 54.000 0.042 0.000 0.838 101 D CB 1.092 41.905 40.800 0.022 0.000 1.067 101 D HN -0.001 nan 8.370 nan 0.000 0.511 102 L N 4.420 125.477 121.223 -0.276 0.000 2.083 102 L HA -0.095 4.246 4.340 0.001 0.000 0.209 102 L C 1.432 178.152 176.870 -0.249 0.000 1.083 102 L CA 1.853 56.388 54.840 -0.508 0.000 0.752 102 L CB -0.408 41.313 42.059 -0.564 0.000 0.899 102 L HN 0.390 nan 8.230 nan 0.000 0.433 103 D N -0.594 119.723 120.400 -0.139 0.000 2.104 103 D HA -0.193 4.447 4.640 0.001 0.000 0.194 103 D C 2.186 178.452 176.300 -0.057 0.000 0.994 103 D CA 1.370 55.322 54.000 -0.081 0.000 0.830 103 D CB 0.085 40.857 40.800 -0.046 0.000 0.959 103 D HN 0.323 nan 8.370 nan 0.000 0.452 104 K N -0.364 120.009 120.400 -0.046 0.000 2.057 104 K HA -0.094 4.226 4.320 0.001 0.000 0.206 104 K C 2.041 178.636 176.600 -0.010 0.000 1.050 104 K CA 0.410 56.687 56.287 -0.017 0.000 0.935 104 K CB -0.165 32.333 32.500 -0.003 0.000 0.715 104 K HN 0.090 nan 8.250 nan 0.000 0.439 105 L N 1.617 122.811 121.223 -0.048 0.000 2.012 105 L HA -0.177 4.164 4.340 0.001 0.000 0.210 105 L C 2.424 179.296 176.870 0.002 0.000 1.073 105 L CA 1.650 56.470 54.840 -0.033 0.000 0.748 105 L CB -0.260 41.713 42.059 -0.144 0.000 0.891 105 L HN 0.049 nan 8.230 nan 0.000 0.431 106 R N -0.968 119.498 120.500 -0.057 0.000 2.115 106 R HA -0.108 4.233 4.340 0.001 0.000 0.230 106 R C 2.106 178.453 176.300 0.079 0.000 1.111 106 R CA 1.111 57.197 56.100 -0.023 0.000 0.976 106 R CB -0.239 30.012 30.300 -0.083 0.000 0.870 106 R HN 0.509 nan 8.270 nan 0.000 0.445 107 A N 0.707 123.558 122.820 0.052 0.000 1.873 107 A HA -0.052 4.268 4.320 0.001 0.000 0.215 107 A C 2.315 179.958 177.584 0.099 0.000 1.186 107 A CA 1.501 53.577 52.037 0.065 0.000 0.616 107 A CB -0.696 18.324 19.000 0.033 0.000 0.823 107 A HN 0.479 nan 8.150 nan 0.000 0.442 108 A N -1.392 121.489 122.820 0.102 0.000 1.933 108 A HA -0.031 4.290 4.320 0.001 0.000 0.218 108 A C 2.044 179.743 177.584 0.191 0.000 1.175 108 A CA 1.517 53.622 52.037 0.113 0.000 0.628 108 A CB -0.692 18.363 19.000 0.092 0.000 0.814 108 A HN 0.654 nan 8.150 nan 0.000 0.444 109 F N 1.074 121.080 119.950 0.093 0.000 2.134 109 F HA -0.014 4.513 4.527 0.001 0.000 0.299 109 F C 2.303 178.244 175.800 0.235 0.000 1.097 109 F CA 1.547 59.656 58.000 0.183 0.000 1.264 109 F CB -0.553 38.471 39.000 0.040 0.000 1.001 109 F HN 0.217 nan 8.300 nan 0.000 0.479 110 G N -0.276 108.709 108.800 0.309 0.000 2.422 110 G HA2 -0.268 3.693 3.960 0.001 0.000 0.218 110 G HA3 -0.268 3.693 3.960 0.001 0.000 0.218 110 G C 1.309 176.261 174.900 0.086 0.000 1.146 110 G CA 1.104 46.316 45.100 0.187 0.000 0.769 110 G HN 0.321 nan 8.290 nan 0.000 0.547 111 D N 0.181 120.624 120.400 0.073 0.000 2.117 111 D HA -0.073 4.568 4.640 0.001 0.000 0.198 111 D C 2.794 179.094 176.300 -0.001 0.000 0.982 111 D CA 0.616 54.633 54.000 0.029 0.000 0.828 111 D CB -0.460 40.354 40.800 0.023 0.000 0.967 111 D HN 0.192 nan 8.370 nan 0.000 0.464 112 V N 1.061 120.968 119.914 -0.011 0.000 2.287 112 V HA -0.186 3.935 4.120 0.001 0.000 0.248 112 V C 2.570 178.556 176.094 -0.180 0.000 1.053 112 V CA 2.121 64.370 62.300 -0.086 0.000 1.027 112 V CB -1.094 30.663 31.823 -0.110 0.000 0.646 112 V HN 0.255 nan 8.190 nan 0.000 0.447 113 G N -0.475 108.217 108.800 -0.179 0.000 2.440 113 G HA2 -0.242 3.719 3.960 0.001 0.000 0.218 113 G HA3 -0.242 3.719 3.960 0.001 0.000 0.218 113 G C 1.756 176.601 174.900 -0.091 0.000 1.154 113 G CA 1.125 46.128 45.100 -0.162 0.000 0.767 113 G HN 0.630 nan 8.290 nan 0.000 0.552 114 A N 0.677 123.474 122.820 -0.040 0.000 1.933 114 A HA 0.027 4.348 4.320 0.001 0.000 0.218 114 A C 2.703 180.263 177.584 -0.039 0.000 1.175 114 A CA 2.236 54.257 52.037 -0.027 0.000 0.628 114 A CB -0.510 18.485 19.000 -0.008 0.000 0.814 114 A HN 0.319 nan 8.150 nan 0.000 0.444 115 S N -0.743 114.939 115.700 -0.031 0.000 2.383 115 S HA -0.170 4.301 4.470 0.001 0.000 0.227 115 S C 1.940 176.494 174.600 -0.077 0.000 1.026 115 S CA 1.265 59.457 58.200 -0.014 0.000 0.981 115 S CB -0.700 62.551 63.200 0.085 0.000 0.818 115 S HN 0.743 nan 8.310 nan 0.000 0.472 116 C N 1.869 121.087 119.300 -0.136 0.000 2.413 116 C HA -0.081 4.380 4.460 0.001 0.000 0.276 116 C C 2.673 177.594 174.990 -0.114 0.000 1.236 116 C CA 0.860 59.739 59.018 -0.232 0.000 1.735 116 C CB -0.995 26.576 27.740 -0.281 0.000 2.031 116 C HN 0.619 nan 8.230 nan 0.000 0.474 117 K N 1.220 121.567 120.400 -0.089 0.000 2.097 117 K HA -0.096 4.224 4.320 0.001 0.000 0.205 117 K C 2.156 178.762 176.600 0.010 0.000 1.050 117 K CA 1.434 57.691 56.287 -0.050 0.000 0.938 117 K CB -0.301 32.160 32.500 -0.065 0.000 0.718 117 K HN 0.406 nan 8.250 nan 0.000 0.442 118 A N 0.856 123.661 122.820 -0.024 0.000 1.908 118 A HA -0.219 4.101 4.320 0.001 0.000 0.218 118 A C 2.463 180.035 177.584 -0.021 0.000 1.181 118 A CA 1.756 53.777 52.037 -0.027 0.000 0.627 118 A CB -1.254 17.720 19.000 -0.044 0.000 0.818 118 A HN 0.628 nan 8.150 nan 0.000 0.445 119 C N -1.314 117.965 119.300 -0.035 0.000 2.476 119 C HA -0.090 4.371 4.460 0.001 0.000 0.278 119 C C 2.639 177.679 174.990 0.084 0.000 1.274 119 C CA 1.261 60.282 59.018 0.005 0.000 1.713 119 C CB -1.332 26.310 27.740 -0.165 0.000 2.039 119 C HN 0.763 nan 8.230 nan 0.000 0.484 120 H N 0.585 119.641 119.070 -0.024 0.000 2.292 120 H HA -0.181 4.376 4.556 0.001 0.000 0.292 120 H C 1.541 176.863 175.328 -0.010 0.000 1.100 120 H CA 2.635 58.685 56.048 0.004 0.000 1.238 120 H CB -0.551 29.202 29.762 -0.016 0.000 1.355 120 H HN 0.467 nan 8.280 nan 0.000 0.484 121 D N 0.009 120.471 120.400 0.103 0.000 2.219 121 D HA -0.019 4.622 4.640 0.001 0.000 0.205 121 D C 2.095 178.318 176.300 -0.128 0.000 0.970 121 D CA 1.139 55.153 54.000 0.023 0.000 0.851 121 D CB -0.267 40.567 40.800 0.057 0.000 0.943 121 D HN 0.521 nan 8.370 nan 0.000 0.488 122 A N -0.954 121.741 122.820 -0.209 0.000 1.997 122 A HA 0.011 4.332 4.320 0.001 0.000 0.212 122 A C 1.035 178.237 177.584 -0.638 0.000 1.178 122 A CA 0.577 52.319 52.037 -0.493 0.000 0.698 122 A CB -0.050 18.522 19.000 -0.713 0.000 0.842 122 A HN 0.198 nan 8.150 nan 0.000 0.458 123 Y N -1.111 119.164 120.300 -0.041 0.000 2.499 123 Y HA 0.350 4.901 4.550 0.001 0.000 0.253 123 Y C 0.600 176.475 175.900 -0.043 0.000 1.105 123 Y CA -0.580 57.504 58.100 -0.027 0.000 1.240 123 Y CB 0.568 39.067 38.460 0.064 0.000 1.289 123 Y HN 0.015 nan 8.280 nan 0.000 0.534 124 K N 2.046 122.445 120.400 -0.002 0.000 2.183 124 K HA 0.271 4.592 4.320 0.001 0.000 0.274 124 K C -0.413 176.132 176.600 -0.092 0.000 1.009 124 K CA -0.506 55.748 56.287 -0.053 0.000 0.888 124 K CB 0.755 33.136 32.500 -0.198 0.000 1.078 124 K HN -0.015 nan 8.250 nan 0.000 0.459 125 K N 3.253 123.646 120.400 -0.011 0.000 2.448 125 K HA 0.002 4.323 4.320 0.001 0.000 0.278 125 K C -0.068 176.511 176.600 -0.035 0.000 1.009 125 K CA 0.373 56.657 56.287 -0.005 0.000 0.995 125 K CB 0.537 33.058 32.500 0.035 0.000 0.917 125 K HN 0.417 nan 8.250 nan 0.000 0.481 126 K N 2.323 122.706 120.400 -0.029 0.000 2.440 126 K HA -0.060 4.260 4.320 0.001 0.000 0.270 126 K C 0.317 176.919 176.600 0.004 0.000 0.980 126 K CA 0.527 56.803 56.287 -0.018 0.000 0.953 126 K CB 0.499 32.994 32.500 -0.008 0.000 0.925 126 K HN 0.409 nan 8.250 nan 0.000 0.497 127 K N 0.000 120.412 120.400 0.019 0.000 2.780 127 K HA 0.000 4.321 4.320 0.001 0.000 0.191 127 K CA 0.000 56.304 56.287 0.029 0.000 0.838 127 K CB 0.000 32.528 32.500 0.046 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543