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 2xm0_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYKK 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 0.000 175.775 175.800 -0.041 0.000 0.967 2 F CA 0.000 57.962 58.000 -0.063 0.000 1.383 2 F CB 0.000 38.954 39.000 -0.077 0.000 1.145 3 A N 1.224 124.130 122.820 0.144 0.000 1.930 3 A HA 0.194 4.515 4.320 0.001 0.000 0.217 3 A C 0.784 178.405 177.584 0.061 0.000 1.175 3 A CA 1.301 53.380 52.037 0.070 0.000 0.627 3 A CB 0.065 19.093 19.000 0.047 0.000 0.815 3 A HN 0.373 nan 8.150 nan 0.000 0.443 4 K N -1.698 118.743 120.400 0.068 0.000 2.443 4 K HA 0.440 4.760 4.320 0.001 0.000 0.251 4 K C -2.481 174.126 176.600 0.012 0.000 0.972 4 K CA -0.948 55.356 56.287 0.028 0.000 0.833 4 K CB 1.493 33.997 32.500 0.006 0.000 1.317 4 K HN 0.085 nan 8.250 nan 0.000 0.441 5 P HA -0.238 nan 4.420 nan 0.000 0.217 5 P C 1.345 178.570 177.300 -0.126 0.000 1.148 5 P CA 2.115 65.168 63.100 -0.077 0.000 0.828 5 P CB 0.020 31.666 31.700 -0.091 0.000 0.783 6 E N 0.991 121.136 120.200 -0.092 0.000 2.153 6 E HA -0.219 4.132 4.350 0.001 0.000 0.194 6 E C 1.702 178.223 176.600 -0.131 0.000 0.988 6 E CA 1.574 57.915 56.400 -0.098 0.000 0.811 6 E CB -1.408 28.257 29.700 -0.058 0.000 0.746 6 E HN 0.348 nan 8.360 nan 0.000 0.466 7 D N 0.023 120.354 120.400 -0.115 0.000 2.144 7 D HA -0.033 4.608 4.640 0.001 0.000 0.199 7 D C 2.281 178.298 176.300 -0.471 0.000 0.984 7 D CA 1.489 55.421 54.000 -0.114 0.000 0.834 7 D CB -0.283 40.566 40.800 0.081 0.000 0.955 7 D HN 0.496 nan 8.370 nan 0.000 0.465 8 A N 0.854 123.203 122.820 -0.785 0.000 1.930 8 A HA -0.102 4.219 4.320 0.001 0.000 0.217 8 A C 2.555 179.759 177.584 -0.634 0.000 1.175 8 A CA 0.931 52.177 52.037 -1.318 0.000 0.627 8 A CB -0.627 17.839 19.000 -0.890 0.000 0.815 8 A HN 0.126 nan 8.150 nan 0.000 0.443 9 V N 0.093 119.783 119.914 -0.373 0.000 2.343 9 V HA -0.231 3.890 4.120 0.001 0.000 0.247 9 V C 2.733 178.711 176.094 -0.193 0.000 1.051 9 V CA 2.201 64.352 62.300 -0.250 0.000 1.036 9 V CB -0.800 30.933 31.823 -0.150 0.000 0.654 9 V HN 0.534 nan 8.190 nan 0.000 0.451 10 K N -1.212 119.094 120.400 -0.157 0.000 2.057 10 K HA -0.175 4.146 4.320 0.001 0.000 0.206 10 K C 1.975 178.529 176.600 -0.076 0.000 1.050 10 K CA 1.540 57.772 56.287 -0.091 0.000 0.935 10 K CB -0.794 31.676 32.500 -0.051 0.000 0.715 10 K HN 0.730 nan 8.250 nan 0.000 0.439 11 Y N 2.543 122.705 120.300 -0.230 0.000 2.097 11 Y HA -0.307 4.244 4.550 0.001 0.000 0.282 11 Y C 2.468 178.263 175.900 -0.175 0.000 1.152 11 Y CA 2.333 60.335 58.100 -0.163 0.000 1.136 11 Y CB -0.311 38.056 38.460 -0.155 0.000 0.975 11 Y HN 0.173 nan 8.280 nan 0.000 0.498 12 R N 0.205 120.670 120.500 -0.059 0.000 2.081 12 R HA -0.203 4.137 4.340 0.001 0.000 0.235 12 R C 1.964 178.168 176.300 -0.160 0.000 1.131 12 R CA 1.975 57.982 56.100 -0.156 0.000 0.960 12 R CB -1.004 29.060 30.300 -0.393 0.000 0.856 12 R HN 0.464 nan 8.270 nan 0.000 0.436 13 Q N 0.966 120.686 119.800 -0.132 0.000 2.096 13 Q HA -0.094 4.247 4.340 0.001 0.000 0.204 13 Q C 2.328 178.271 176.000 -0.095 0.000 0.982 13 Q CA 2.126 57.879 55.803 -0.083 0.000 0.850 13 Q CB -0.017 28.683 28.738 -0.063 0.000 0.901 13 Q HN 0.404 nan 8.270 nan 0.000 0.422 14 S N 0.667 116.284 115.700 -0.138 0.000 2.368 14 S HA -0.163 4.308 4.470 0.001 0.000 0.225 14 S C 2.071 176.565 174.600 -0.177 0.000 1.030 14 S CA 1.008 59.119 58.200 -0.147 0.000 0.999 14 S CB -0.302 62.794 63.200 -0.173 0.000 0.844 14 S HN 0.512 nan 8.310 nan 0.000 0.459 15 A N 1.295 123.942 122.820 -0.289 0.000 1.902 15 A HA -0.037 4.284 4.320 0.001 0.000 0.217 15 A C 2.133 179.645 177.584 -0.121 0.000 1.181 15 A CA 1.258 53.143 52.037 -0.253 0.000 0.623 15 A CB -0.719 18.074 19.000 -0.345 0.000 0.818 15 A HN 0.447 nan 8.150 nan 0.000 0.443 16 L N -0.959 120.205 121.223 -0.099 0.000 2.072 16 L HA -0.132 4.208 4.340 0.001 0.000 0.205 16 L C 2.800 179.681 176.870 0.019 0.000 1.079 16 L CA 1.616 56.441 54.840 -0.026 0.000 0.752 16 L CB -0.850 41.215 42.059 0.009 0.000 0.906 16 L HN 0.339 nan 8.230 nan 0.000 0.436 17 T N 0.253 114.808 114.554 0.002 0.000 2.653 17 T HA -0.251 4.100 4.350 0.001 0.000 0.268 17 T C 1.819 176.551 174.700 0.053 0.000 1.035 17 T CA 1.643 63.757 62.100 0.023 0.000 1.154 17 T CB -0.270 68.598 68.868 -0.000 0.000 0.862 17 T HN 0.045 nan 8.240 nan 0.000 0.441 18 L N 0.649 121.901 121.223 0.048 0.000 2.007 18 L HA 0.121 4.462 4.340 0.001 0.000 0.205 18 L C 2.546 179.546 176.870 0.216 0.000 1.073 18 L CA 1.687 56.604 54.840 0.129 0.000 0.744 18 L CB -0.790 41.328 42.059 0.098 0.000 0.898 18 L HN 0.285 nan 8.230 nan 0.000 0.435 19 M N -1.094 118.594 119.600 0.146 0.000 2.116 19 M HA -0.327 4.154 4.480 0.001 0.000 0.255 19 M C 2.056 178.506 176.300 0.250 0.000 1.075 19 M CA 2.387 57.802 55.300 0.191 0.000 1.087 19 M CB -0.178 32.504 32.600 0.136 0.000 1.340 19 M HN 0.285 nan 8.290 nan 0.000 0.402 20 A N -0.811 122.122 122.820 0.188 0.000 1.873 20 A HA -0.168 4.152 4.320 0.001 0.000 0.215 20 A C 2.193 179.907 177.584 0.217 0.000 1.186 20 A CA 2.110 54.272 52.037 0.209 0.000 0.616 20 A CB -1.189 17.898 19.000 0.145 0.000 0.823 20 A HN 0.648 nan 8.150 nan 0.000 0.442 21 S N -1.191 114.588 115.700 0.132 0.000 2.370 21 S HA -0.236 4.235 4.470 0.001 0.000 0.226 21 S C 1.982 176.563 174.600 -0.030 0.000 1.033 21 S CA 1.611 59.825 58.200 0.022 0.000 1.011 21 S CB -0.611 62.548 63.200 -0.068 0.000 0.852 21 S HN 0.711 nan 8.310 nan 0.000 0.457 22 H N -1.181 117.978 119.070 0.149 0.000 2.462 22 H HA 0.012 4.568 4.556 0.001 0.000 0.292 22 H C 1.837 177.298 175.328 0.221 0.000 1.049 22 H CA 1.256 57.397 56.048 0.156 0.000 1.334 22 H CB -0.317 29.528 29.762 0.138 0.000 1.404 22 H HN 0.567 nan 8.280 nan 0.000 0.544 23 F N 1.004 121.083 119.950 0.215 0.000 2.094 23 F HA 0.022 4.549 4.527 0.001 0.000 0.291 23 F C 2.580 178.551 175.800 0.285 0.000 1.109 23 F CA 1.461 59.588 58.000 0.212 0.000 1.221 23 F CB -0.576 38.489 39.000 0.109 0.000 1.014 23 F HN 0.019 nan 8.300 nan 0.000 0.473 24 G N 0.792 109.663 108.800 0.119 0.000 2.432 24 G HA2 -0.269 3.691 3.960 0.001 0.000 0.219 24 G HA3 -0.269 3.691 3.960 0.001 0.000 0.219 24 G C 1.636 176.541 174.900 0.009 0.000 1.135 24 G CA 0.726 45.859 45.100 0.055 0.000 0.767 24 G HN 0.516 nan 8.290 nan 0.000 0.550 25 R N -0.267 120.232 120.500 -0.002 0.000 2.285 25 R HA 0.174 4.515 4.340 0.001 0.000 0.213 25 R C 1.942 178.211 176.300 -0.052 0.000 1.068 25 R CA 0.967 57.047 56.100 -0.032 0.000 1.004 25 R CB -0.372 29.893 30.300 -0.059 0.000 0.873 25 R HN 0.344 nan 8.270 nan 0.000 0.467 26 M N 0.866 120.426 119.600 -0.066 0.000 2.556 26 M HA 0.062 4.542 4.480 0.001 0.000 0.245 26 M C 1.133 177.192 176.300 -0.403 0.000 1.128 26 M CA 0.729 55.924 55.300 -0.175 0.000 1.069 26 M CB 0.250 32.771 32.600 -0.132 0.000 1.469 26 M HN 0.135 nan 8.290 nan 0.000 0.494 27 T N 1.580 115.953 114.554 -0.301 0.000 2.635 27 T HA -0.120 4.230 4.350 0.001 0.000 0.267 27 T C -0.773 173.773 174.700 -0.256 0.000 1.040 27 T CA 1.491 63.397 62.100 -0.323 0.000 1.156 27 T CB -1.471 67.359 68.868 -0.063 0.000 0.863 27 T HN 0.249 nan 8.240 nan 0.000 0.430 28 P HA 0.019 nan 4.420 nan 0.000 0.218 28 P C 1.560 178.784 177.300 -0.128 0.000 1.149 28 P CA 0.512 63.545 63.100 -0.111 0.000 0.817 28 P CB -0.202 31.457 31.700 -0.068 0.000 0.785 29 V N -0.034 119.787 119.914 -0.155 0.000 2.379 29 V HA -0.158 3.963 4.120 0.001 0.000 0.245 29 V C 2.538 178.505 176.094 -0.212 0.000 1.044 29 V CA 1.962 64.185 62.300 -0.128 0.000 1.036 29 V CB -1.354 30.426 31.823 -0.073 0.000 0.664 29 V HN 0.056 nan 8.190 nan 0.000 0.453 30 V N -1.660 118.036 119.914 -0.363 0.000 2.667 30 V HA -0.066 4.055 4.120 0.001 0.000 0.252 30 V C 2.000 177.947 176.094 -0.246 0.000 1.065 30 V CA 1.500 63.570 62.300 -0.383 0.000 1.083 30 V CB -0.841 30.603 31.823 -0.631 0.000 0.692 30 V HN 0.476 nan 8.190 nan 0.000 0.468 31 K N 0.921 121.200 120.400 -0.202 0.000 2.525 31 K HA 0.290 4.610 4.320 0.001 0.000 0.192 31 K C 1.594 178.142 176.600 -0.087 0.000 1.029 31 K CA 0.658 56.875 56.287 -0.117 0.000 1.029 31 K CB -0.069 32.378 32.500 -0.089 0.000 0.814 31 K HN 0.777 nan 8.250 nan 0.000 0.503 32 G N 1.644 110.389 108.800 -0.093 0.000 2.184 32 G HA2 -0.350 3.611 3.960 0.001 0.000 0.264 32 G HA3 -0.350 3.611 3.960 0.001 0.000 0.264 32 G C 0.701 175.578 174.900 -0.039 0.000 0.975 32 G CA 0.564 45.629 45.100 -0.057 0.000 0.642 32 G HN 0.416 nan 8.290 nan 0.000 0.536 33 Q N -0.241 119.532 119.800 -0.045 0.000 2.297 33 Q HA 0.473 4.814 4.340 0.001 0.000 0.204 33 Q C 1.433 177.417 176.000 -0.026 0.000 0.962 33 Q CA 1.097 56.880 55.803 -0.033 0.000 0.879 33 Q CB 0.199 28.916 28.738 -0.035 0.000 0.947 33 Q HN 0.934 nan 8.270 nan 0.000 0.462 34 A N 1.231 124.034 122.820 -0.028 0.000 2.384 34 A HA 0.613 4.933 4.320 0.001 0.000 0.312 34 A C -2.550 175.036 177.584 0.003 0.000 1.113 34 A CA -1.767 50.261 52.037 -0.015 0.000 0.779 34 A CB 0.744 19.732 19.000 -0.021 0.000 1.307 34 A HN -0.115 nan 8.150 nan 0.000 0.436 35 P HA 0.133 nan 4.420 nan 0.000 0.272 35 P C -1.322 176.031 177.300 0.087 0.000 1.223 35 P CA 0.147 63.270 63.100 0.038 0.000 0.784 35 P CB 0.255 31.963 31.700 0.013 0.000 0.923 36 Y N 1.950 122.228 120.300 -0.037 0.000 2.454 36 Y HA 0.293 4.843 4.550 0.001 0.000 0.345 36 Y C -0.433 175.453 175.900 -0.024 0.000 0.970 36 Y CA -1.048 57.030 58.100 -0.036 0.000 1.204 36 Y CB 0.094 38.531 38.460 -0.038 0.000 1.122 36 Y HN 0.222 nan 8.280 nan 0.000 0.514 37 D N 5.261 125.447 120.400 -0.357 0.000 2.460 37 D HA 0.319 4.960 4.640 0.001 0.000 0.232 37 D C 0.703 176.675 176.300 -0.547 0.000 1.079 37 D CA 0.156 53.930 54.000 -0.377 0.000 0.864 37 D CB 1.589 42.295 40.800 -0.158 0.000 1.048 37 D HN 0.745 nan 8.370 nan 0.000 0.523 38 A N 3.894 126.244 122.820 -0.783 0.000 1.917 38 A HA -0.146 4.174 4.320 0.001 0.000 0.219 38 A C 2.091 179.561 177.584 -0.189 0.000 1.182 38 A CA 2.110 53.803 52.037 -0.572 0.000 0.633 38 A CB -0.530 18.257 19.000 -0.354 0.000 0.819 38 A HN 0.638 nan 8.150 nan 0.000 0.448 39 A N -0.941 121.791 122.820 -0.147 0.000 1.930 39 A HA -0.192 4.129 4.320 0.001 0.000 0.217 39 A C 2.215 179.778 177.584 -0.036 0.000 1.175 39 A CA 1.741 53.739 52.037 -0.065 0.000 0.627 39 A CB -0.505 18.461 19.000 -0.057 0.000 0.815 39 A HN 0.701 nan 8.150 nan 0.000 0.443 40 Q N -0.282 119.487 119.800 -0.050 0.000 2.046 40 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 40 Q C 1.877 177.895 176.000 0.031 0.000 0.975 40 Q CA 1.553 57.351 55.803 -0.008 0.000 0.836 40 Q CB -0.206 28.522 28.738 -0.018 0.000 0.896 40 Q HN 0.521 nan 8.270 nan 0.000 0.428 41 I N 1.584 122.180 120.570 0.043 0.000 2.226 41 I HA -0.244 3.926 4.170 0.001 0.000 0.245 41 I C 2.512 178.690 176.117 0.101 0.000 1.100 41 I CA 1.435 62.801 61.300 0.110 0.000 1.374 41 I CB -1.111 37.025 38.000 0.227 0.000 1.057 41 I HN 0.308 nan 8.210 nan 0.000 0.413 42 K N 1.230 121.674 120.400 0.073 0.000 2.044 42 K HA -0.198 4.123 4.320 0.001 0.000 0.210 42 K C 2.165 178.798 176.600 0.054 0.000 1.049 42 K CA 1.888 58.213 56.287 0.063 0.000 0.927 42 K CB -0.032 32.491 32.500 0.038 0.000 0.713 42 K HN 0.259 nan 8.250 nan 0.000 0.443 43 A N 0.912 123.758 122.820 0.045 0.000 1.930 43 A HA -0.177 4.144 4.320 0.001 0.000 0.217 43 A C 1.862 179.482 177.584 0.060 0.000 1.175 43 A CA 1.827 53.889 52.037 0.041 0.000 0.627 43 A CB -0.746 18.273 19.000 0.031 0.000 0.815 43 A HN 0.539 nan 8.150 nan 0.000 0.443 44 N N -0.115 118.638 118.700 0.090 0.000 2.188 44 N HA -0.115 4.626 4.740 0.001 0.000 0.184 44 N C 1.361 176.950 175.510 0.131 0.000 1.018 44 N CA 1.658 54.792 53.050 0.140 0.000 0.858 44 N CB -0.220 38.370 38.487 0.173 0.000 0.989 44 N HN 0.136 nan 8.380 nan 0.000 0.426 45 V N 0.684 120.669 119.914 0.118 0.000 2.515 45 V HA -0.128 3.993 4.120 0.001 0.000 0.250 45 V C 1.942 178.079 176.094 0.072 0.000 1.058 45 V CA 1.492 63.862 62.300 0.116 0.000 1.064 45 V CB -0.544 31.350 31.823 0.118 0.000 0.675 45 V HN 0.371 nan 8.190 nan 0.000 0.461 46 E N -0.096 120.134 120.200 0.050 0.000 2.110 46 E HA -0.181 4.170 4.350 0.001 0.000 0.193 46 E C 2.256 178.856 176.600 -0.000 0.000 0.988 46 E CA 1.458 57.872 56.400 0.024 0.000 0.804 46 E CB -0.188 29.524 29.700 0.020 0.000 0.745 46 E HN 0.448 nan 8.360 nan 0.000 0.458 47 V N 1.254 121.152 119.914 -0.027 0.000 2.295 47 V HA -0.243 3.877 4.120 0.001 0.000 0.246 47 V C 2.280 178.308 176.094 -0.110 0.000 1.049 47 V CA 1.483 63.707 62.300 -0.127 0.000 1.024 47 V CB -0.380 31.277 31.823 -0.277 0.000 0.648 47 V HN 0.249 nan 8.190 nan 0.000 0.447 48 L N 0.588 121.800 121.223 -0.019 0.000 2.046 48 L HA -0.183 4.158 4.340 0.001 0.000 0.208 48 L C 2.430 179.342 176.870 0.070 0.000 1.077 48 L CA 2.241 57.127 54.840 0.076 0.000 0.747 48 L CB -0.794 41.383 42.059 0.197 0.000 0.896 48 L HN 0.288 nan 8.230 nan 0.000 0.432 49 K N -1.484 118.942 120.400 0.044 0.000 2.148 49 K HA -0.144 4.177 4.320 0.001 0.000 0.204 49 K C 1.805 178.427 176.600 0.037 0.000 1.050 49 K CA 1.702 58.007 56.287 0.029 0.000 0.942 49 K CB -0.142 32.365 32.500 0.013 0.000 0.724 49 K HN 0.406 nan 8.250 nan 0.000 0.446 50 T N 2.130 116.697 114.554 0.021 0.000 2.708 50 T HA -0.098 4.253 4.350 0.001 0.000 0.266 50 T C 1.838 176.561 174.700 0.038 0.000 1.037 50 T CA 1.393 63.507 62.100 0.024 0.000 1.146 50 T CB -0.138 68.730 68.868 0.000 0.000 0.865 50 T HN 0.171 nan 8.240 nan 0.000 0.435 51 L N 0.845 122.081 121.223 0.022 0.000 2.083 51 L HA -0.084 4.257 4.340 0.001 0.000 0.209 51 L C 2.763 179.683 176.870 0.083 0.000 1.083 51 L CA 0.941 55.797 54.840 0.026 0.000 0.752 51 L CB -0.592 41.474 42.059 0.012 0.000 0.899 51 L HN 0.207 nan 8.230 nan 0.000 0.433 52 S N -0.251 115.544 115.700 0.160 0.000 2.474 52 S HA -0.065 4.406 4.470 0.001 0.000 0.235 52 S C 1.980 176.829 174.600 0.415 0.000 0.997 52 S CA 0.978 59.383 58.200 0.341 0.000 0.949 52 S CB -0.109 63.271 63.200 0.299 0.000 0.766 52 S HN 0.491 nan 8.310 nan 0.000 0.517 53 A N 0.569 123.535 122.820 0.244 0.000 2.169 53 A HA 0.280 4.601 4.320 0.001 0.000 0.212 53 A C 1.820 179.490 177.584 0.143 0.000 1.153 53 A CA 0.345 52.547 52.037 0.276 0.000 0.756 53 A CB -0.271 18.836 19.000 0.178 0.000 0.813 53 A HN 0.454 nan 8.150 nan 0.000 0.471 54 L N -0.687 120.536 121.223 0.000 0.000 2.162 54 L HA -0.006 4.334 4.340 0.001 0.000 0.205 54 L C -0.658 176.154 176.870 -0.096 0.000 1.086 54 L CA 0.665 55.515 54.840 0.015 0.000 0.778 54 L CB -1.324 40.770 42.059 0.058 0.000 0.928 54 L HN 0.169 nan 8.230 nan 0.000 0.446 55 P HA -0.160 nan 4.420 nan 0.000 0.220 55 P C 0.974 178.105 177.300 -0.282 0.000 1.148 55 P CA 1.387 64.145 63.100 -0.571 0.000 0.803 55 P CB -0.080 30.933 31.700 -1.145 0.000 0.782 56 W N 0.148 121.681 121.300 0.388 0.000 2.402 56 W HA 0.064 4.725 4.660 0.002 0.000 0.286 56 W C 2.347 179.097 176.519 0.384 0.000 1.221 56 W CA 0.453 58.038 57.345 0.401 0.000 1.257 56 W CB -1.282 28.300 29.460 0.204 0.000 1.120 56 W HN -0.147 nan 8.180 nan 0.000 0.551 57 A N 0.633 123.666 122.820 0.353 0.000 2.209 57 A HA 0.261 4.582 4.320 0.001 0.000 0.212 57 A C 1.824 179.564 177.584 0.260 0.000 1.158 57 A CA 1.334 53.529 52.037 0.263 0.000 0.742 57 A CB -0.708 18.386 19.000 0.157 0.000 0.790 57 A HN 0.180 nan 8.150 nan 0.000 0.472 58 A N -1.741 121.212 122.820 0.221 0.000 2.500 58 A HA 0.565 4.886 4.320 0.001 0.000 0.267 58 A C 0.183 177.679 177.584 -0.146 0.000 1.290 58 A CA -0.258 51.801 52.037 0.037 0.000 0.928 58 A CB -0.291 18.645 19.000 -0.107 0.000 1.066 58 A HN 0.332 nan 8.150 nan 0.000 0.516 59 F N 0.161 120.224 119.950 0.190 0.000 2.928 59 F HA 0.375 4.903 4.527 0.002 0.000 0.337 59 F C 1.394 177.376 175.800 0.303 0.000 1.259 59 F CA -0.638 57.482 58.000 0.201 0.000 1.267 59 F CB 0.478 39.417 39.000 -0.102 0.000 0.986 59 F HN 0.231 nan 8.300 nan 0.000 0.507 60 G N 0.727 109.778 108.800 0.418 0.000 2.651 60 G HA2 0.308 4.268 3.960 0.001 0.000 0.260 60 G HA3 0.308 4.268 3.960 0.001 0.000 0.260 60 G C -2.540 172.639 174.900 0.464 0.000 1.216 60 G CA -1.369 43.953 45.100 0.370 0.000 0.913 60 G HN -0.058 nan 8.290 nan 0.000 0.535 61 P HA 0.092 nan 4.420 nan 0.000 0.259 61 P C 0.959 178.271 177.300 0.020 0.000 1.163 61 P CA 1.747 64.961 63.100 0.191 0.000 0.760 61 P CB 0.560 32.338 31.700 0.129 0.000 0.762 62 G N 2.540 111.221 108.800 -0.199 0.000 2.162 62 G HA2 -0.291 3.670 3.960 0.001 0.000 0.260 62 G HA3 -0.291 3.670 3.960 0.001 0.000 0.260 62 G C 0.671 175.412 174.900 -0.264 0.000 0.976 62 G CA 0.573 45.522 45.100 -0.251 0.000 0.655 62 G HN 0.692 nan 8.290 nan 0.000 0.533 63 T N -1.136 113.281 114.554 -0.229 0.000 3.312 63 T HA 0.489 4.840 4.350 0.001 0.000 0.251 63 T C 0.574 175.106 174.700 -0.279 0.000 1.012 63 T CA 0.469 62.487 62.100 -0.137 0.000 0.925 63 T CB 0.265 69.164 68.868 0.052 0.000 1.049 63 T HN 0.405 nan 8.240 nan 0.000 0.583 64 E N 1.157 120.903 120.200 -0.757 0.000 2.481 64 E HA 0.483 4.833 4.350 0.001 0.000 0.263 64 E C 0.897 177.358 176.600 -0.232 0.000 0.992 64 E CA 1.413 57.387 56.400 -0.710 0.000 0.938 64 E CB 0.038 29.340 29.700 -0.663 0.000 0.933 64 E HN 0.740 nan 8.360 nan 0.000 0.453 65 G N 0.184 108.945 108.800 -0.064 0.000 2.369 65 G HA2 0.463 4.424 3.960 0.001 0.000 0.293 65 G HA3 0.463 4.424 3.960 0.001 0.000 0.293 65 G C 0.224 175.155 174.900 0.051 0.000 1.301 65 G CA -0.140 44.950 45.100 -0.018 0.000 0.913 65 G HN 1.019 nan 8.290 nan 0.000 0.540 66 G N -0.306 108.506 108.800 0.019 0.000 2.574 66 G HA2 -0.163 3.798 3.960 0.001 0.000 0.282 66 G HA3 -0.163 3.798 3.960 0.001 0.000 0.282 66 G C 0.339 175.276 174.900 0.062 0.000 1.257 66 G CA 0.951 46.071 45.100 0.033 0.000 0.956 66 G HN 1.288 nan 8.290 nan 0.000 0.560 67 D N 1.726 122.173 120.400 0.077 0.000 2.395 67 D HA 0.466 5.107 4.640 0.001 0.000 0.226 67 D C 1.121 177.505 176.300 0.141 0.000 1.146 67 D CA 0.754 54.803 54.000 0.082 0.000 0.830 67 D CB 0.030 40.855 40.800 0.042 0.000 0.958 67 D HN 0.821 nan 8.370 nan 0.000 0.501 68 A N 1.002 123.953 122.820 0.219 0.000 2.409 68 A HA 0.313 4.634 4.320 0.001 0.000 0.262 68 A C 0.600 178.352 177.584 0.280 0.000 1.113 68 A CA -0.313 51.912 52.037 0.313 0.000 0.790 68 A CB 0.509 19.830 19.000 0.534 0.000 1.046 68 A HN 0.043 nan 8.150 nan 0.000 0.496 69 R N 2.806 123.446 120.500 0.233 0.000 2.490 69 R HA 0.268 4.609 4.340 0.001 0.000 0.278 69 R C -1.934 174.555 176.300 0.314 0.000 1.069 69 R CA -1.550 54.684 56.100 0.223 0.000 1.080 69 R CB 0.519 30.922 30.300 0.172 0.000 1.030 69 R HN 0.457 nan 8.270 nan 0.000 0.491 70 P HA -0.034 nan 4.420 nan 0.000 0.237 70 P C 0.054 177.555 177.300 0.336 0.000 1.178 70 P CA 0.669 64.007 63.100 0.396 0.000 0.766 70 P CB 0.326 32.143 31.700 0.194 0.000 0.876 71 E N -0.225 120.121 120.200 0.244 0.000 2.267 71 E HA -0.150 4.201 4.350 0.001 0.000 0.197 71 E C 1.751 178.438 176.600 0.145 0.000 0.998 71 E CA 0.780 57.322 56.400 0.237 0.000 0.830 71 E CB -1.030 28.823 29.700 0.256 0.000 0.751 71 E HN 0.305 nan 8.360 nan 0.000 0.491 72 I N -0.519 119.977 120.570 -0.124 0.000 2.248 72 I HA -0.266 3.905 4.170 0.001 0.000 0.248 72 I C 1.734 177.375 176.117 -0.794 0.000 1.107 72 I CA 1.113 61.837 61.300 -0.960 0.000 1.373 72 I CB -0.195 36.782 38.000 -1.705 0.000 1.055 72 I HN 0.277 nan 8.210 nan 0.000 0.418 73 W N -0.048 121.151 121.300 -0.168 0.000 2.762 73 W HA 0.065 4.726 4.660 0.001 0.000 0.265 73 W C 2.708 179.207 176.519 -0.034 0.000 1.263 73 W CA 0.849 58.139 57.345 -0.091 0.000 1.411 73 W CB -0.476 28.953 29.460 -0.052 0.000 1.065 73 W HN 0.210 nan 8.180 nan 0.000 0.609 74 S N -0.736 115.083 115.700 0.199 0.000 2.470 74 S HA -0.051 4.420 4.470 0.001 0.000 0.225 74 S C 0.432 175.086 174.600 0.090 0.000 1.006 74 S CA 0.686 58.965 58.200 0.131 0.000 0.934 74 S CB -0.259 63.013 63.200 0.120 0.000 0.778 74 S HN -0.053 nan 8.310 nan 0.000 0.517 75 D N 1.603 122.050 120.400 0.078 0.000 3.123 75 D HA 0.604 5.244 4.640 0.001 0.000 0.305 75 D C 1.166 177.470 176.300 0.007 0.000 1.373 75 D CA 0.013 54.058 54.000 0.075 0.000 0.889 75 D CB 0.656 41.559 40.800 0.173 0.000 1.070 75 D HN 0.334 nan 8.370 nan 0.000 0.494 76 A N 0.949 123.761 122.820 -0.013 0.000 1.883 76 A HA -0.165 4.156 4.320 0.001 0.000 0.217 76 A C 2.269 179.844 177.584 -0.015 0.000 1.186 76 A CA 1.989 53.998 52.037 -0.047 0.000 0.624 76 A CB -0.377 18.617 19.000 -0.010 0.000 0.822 76 A HN 0.385 nan 8.150 nan 0.000 0.444 77 A N -0.914 121.906 122.820 0.000 0.000 1.917 77 A HA -0.168 4.152 4.320 0.001 0.000 0.219 77 A C 2.512 180.083 177.584 -0.021 0.000 1.182 77 A CA 2.450 54.482 52.037 -0.008 0.000 0.633 77 A CB -0.982 18.020 19.000 0.003 0.000 0.819 77 A HN 0.609 nan 8.150 nan 0.000 0.448 78 S N -1.928 113.778 115.700 0.011 0.000 2.371 78 S HA -0.110 4.361 4.470 0.001 0.000 0.224 78 S C 1.748 176.323 174.600 -0.042 0.000 1.029 78 S CA 1.331 59.550 58.200 0.032 0.000 0.978 78 S CB -0.503 62.785 63.200 0.147 0.000 0.833 78 S HN 0.533 nan 8.310 nan 0.000 0.466 79 F N 2.699 122.445 119.950 -0.340 0.000 2.095 79 F HA -0.100 4.428 4.527 0.001 0.000 0.298 79 F C 2.692 178.237 175.800 -0.425 0.000 1.104 79 F CA 2.123 59.760 58.000 -0.605 0.000 1.232 79 F CB -0.845 37.641 39.000 -0.857 0.000 0.987 79 F HN 0.159 nan 8.300 nan 0.000 0.475 80 K N 0.197 120.462 120.400 -0.225 0.000 2.103 80 K HA -0.219 4.101 4.320 0.001 0.000 0.207 80 K C 2.103 178.524 176.600 -0.298 0.000 1.048 80 K CA 1.936 58.069 56.287 -0.256 0.000 0.930 80 K CB -0.570 31.871 32.500 -0.098 0.000 0.716 80 K HN 0.649 nan 8.250 nan 0.000 0.444 81 Q N -0.150 119.514 119.800 -0.226 0.000 2.002 81 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 81 Q C 2.462 178.309 176.000 -0.255 0.000 0.988 81 Q CA 2.368 58.060 55.803 -0.185 0.000 0.843 81 Q CB -0.204 28.466 28.738 -0.114 0.000 0.908 81 Q HN 0.411 nan 8.270 nan 0.000 0.420 82 K N 0.215 120.420 120.400 -0.325 0.000 2.147 82 K HA -0.222 4.099 4.320 0.001 0.000 0.205 82 K C 2.156 178.437 176.600 -0.532 0.000 1.049 82 K CA 1.599 57.667 56.287 -0.365 0.000 0.936 82 K CB -0.004 32.300 32.500 -0.327 0.000 0.722 82 K HN 0.276 nan 8.250 nan 0.000 0.446 83 Q N 0.493 119.794 119.800 -0.831 0.000 2.123 83 Q HA -0.165 4.176 4.340 0.001 0.000 0.199 83 Q C 1.924 177.603 176.000 -0.534 0.000 0.966 83 Q CA 1.274 56.487 55.803 -0.984 0.000 0.845 83 Q CB -0.267 27.444 28.738 -1.712 0.000 0.907 83 Q HN 0.118 nan 8.270 nan 0.000 0.439 84 Q N 0.510 120.073 119.800 -0.395 0.000 2.119 84 Q HA 0.009 4.350 4.340 0.001 0.000 0.201 84 Q C 2.112 177.998 176.000 -0.189 0.000 0.972 84 Q CA 1.851 57.511 55.803 -0.237 0.000 0.847 84 Q CB -0.508 28.123 28.738 -0.177 0.000 0.903 84 Q HN 0.568 nan 8.270 nan 0.000 0.433 85 A N -0.218 122.492 122.820 -0.183 0.000 1.902 85 A HA -0.198 4.123 4.320 0.001 0.000 0.217 85 A C 1.894 179.406 177.584 -0.122 0.000 1.181 85 A CA 1.466 53.421 52.037 -0.136 0.000 0.623 85 A CB -0.947 17.981 19.000 -0.120 0.000 0.818 85 A HN 0.579 nan 8.150 nan 0.000 0.443 86 F N 0.784 120.575 119.950 -0.265 0.000 2.075 86 F HA -0.204 4.324 4.527 0.001 0.000 0.297 86 F C 2.431 178.133 175.800 -0.162 0.000 1.113 86 F CA 2.267 60.123 58.000 -0.239 0.000 1.218 86 F CB -0.675 38.135 39.000 -0.316 0.000 0.984 86 F HN 0.313 nan 8.300 nan 0.000 0.472 87 Q N 0.001 119.546 119.800 -0.425 0.000 2.135 87 Q HA -0.221 4.119 4.340 0.001 0.000 0.204 87 Q C 1.817 177.640 176.000 -0.295 0.000 0.981 87 Q CA 1.745 57.303 55.803 -0.407 0.000 0.856 87 Q CB -0.398 28.240 28.738 -0.167 0.000 0.902 87 Q HN 0.477 nan 8.270 nan 0.000 0.425 88 D N 0.331 120.603 120.400 -0.215 0.000 2.117 88 D HA -0.122 4.519 4.640 0.001 0.000 0.197 88 D C 1.541 177.746 176.300 -0.160 0.000 0.987 88 D CA 0.775 54.684 54.000 -0.151 0.000 0.829 88 D CB -0.386 40.345 40.800 -0.115 0.000 0.961 88 D HN 0.224 nan 8.370 nan 0.000 0.460 89 N N 0.632 119.214 118.700 -0.196 0.000 2.149 89 N HA -0.120 4.620 4.740 0.001 0.000 0.188 89 N C 1.836 177.230 175.510 -0.193 0.000 1.019 89 N CA 0.568 53.517 53.050 -0.169 0.000 0.857 89 N CB 0.044 38.439 38.487 -0.153 0.000 0.997 89 N HN 0.178 nan 8.380 nan 0.000 0.426 90 I N 1.210 121.578 120.570 -0.337 0.000 2.286 90 I HA -0.173 3.997 4.170 0.001 0.000 0.248 90 I C 2.318 178.359 176.117 -0.128 0.000 1.115 90 I CA 0.770 61.914 61.300 -0.261 0.000 1.392 90 I CB -1.083 36.681 38.000 -0.393 0.000 1.065 90 I HN -0.101 nan 8.210 nan 0.000 0.418 91 V N 1.184 121.024 119.914 -0.123 0.000 2.332 91 V HA -0.303 3.818 4.120 0.001 0.000 0.248 91 V C 2.625 178.695 176.094 -0.040 0.000 1.055 91 V CA 2.016 64.276 62.300 -0.067 0.000 1.038 91 V CB -0.799 30.985 31.823 -0.064 0.000 0.651 91 V HN 0.435 nan 8.190 nan 0.000 0.450 92 K N -0.303 120.071 120.400 -0.044 0.000 2.097 92 K HA -0.184 4.137 4.320 0.001 0.000 0.205 92 K C 2.160 178.765 176.600 0.008 0.000 1.050 92 K CA 1.432 57.709 56.287 -0.018 0.000 0.938 92 K CB -0.171 32.315 32.500 -0.023 0.000 0.718 92 K HN 0.349 nan 8.250 nan 0.000 0.442 93 L N 1.093 122.324 121.223 0.014 0.000 2.046 93 L HA -0.105 4.236 4.340 0.001 0.000 0.208 93 L C 2.033 178.939 176.870 0.061 0.000 1.077 93 L CA 1.685 56.562 54.840 0.062 0.000 0.747 93 L CB -0.509 41.607 42.059 0.094 0.000 0.896 93 L HN 0.070 nan 8.230 nan 0.000 0.432 94 S N -0.414 115.306 115.700 0.035 0.000 2.382 94 S HA -0.141 4.329 4.470 0.001 0.000 0.228 94 S C 2.071 176.692 174.600 0.034 0.000 1.027 94 S CA 1.043 59.264 58.200 0.036 0.000 0.991 94 S CB -0.493 62.716 63.200 0.016 0.000 0.823 94 S HN 0.658 nan 8.310 nan 0.000 0.469 95 A N 1.516 124.350 122.820 0.023 0.000 1.898 95 A HA 0.165 4.485 4.320 0.001 0.000 0.216 95 A C 2.352 179.956 177.584 0.033 0.000 1.181 95 A CA 1.601 53.652 52.037 0.022 0.000 0.620 95 A CB -1.070 17.937 19.000 0.011 0.000 0.819 95 A HN 0.502 nan 8.150 nan 0.000 0.442 96 A N 0.037 122.881 122.820 0.039 0.000 1.877 96 A HA 0.129 4.450 4.320 0.001 0.000 0.216 96 A C 2.534 180.159 177.584 0.069 0.000 1.186 96 A CA 2.248 54.312 52.037 0.045 0.000 0.620 96 A CB -1.143 17.884 19.000 0.045 0.000 0.822 96 A HN 1.098 nan 8.150 nan 0.000 0.443 97 A N 0.067 122.937 122.820 0.083 0.000 1.908 97 A HA -0.211 4.109 4.320 0.001 0.000 0.218 97 A C 1.705 179.345 177.584 0.094 0.000 1.181 97 A CA 2.032 54.136 52.037 0.112 0.000 0.627 97 A CB -0.648 18.415 19.000 0.106 0.000 0.818 97 A HN 0.478 nan 8.150 nan 0.000 0.445 98 D N -0.061 120.378 120.400 0.065 0.000 2.178 98 D HA 0.029 4.670 4.640 0.001 0.000 0.202 98 D C 1.976 178.305 176.300 0.048 0.000 0.974 98 D CA 1.331 55.360 54.000 0.048 0.000 0.841 98 D CB -0.326 40.494 40.800 0.033 0.000 0.953 98 D HN 0.456 nan 8.370 nan 0.000 0.478 99 A N 0.017 122.870 122.820 0.054 0.000 2.167 99 A HA 0.346 4.667 4.320 0.001 0.000 0.214 99 A C 1.766 179.395 177.584 0.075 0.000 1.151 99 A CA 1.035 53.103 52.037 0.052 0.000 0.735 99 A CB -0.398 18.627 19.000 0.042 0.000 0.802 99 A HN 0.236 nan 8.150 nan 0.000 0.467 100 G N -0.144 108.726 108.800 0.117 0.000 2.246 100 G HA2 -0.230 3.731 3.960 0.001 0.000 0.273 100 G HA3 -0.230 3.731 3.960 0.001 0.000 0.273 100 G C -0.265 174.780 174.900 0.241 0.000 1.055 100 G CA 0.435 45.651 45.100 0.193 0.000 0.851 100 G HN 0.604 nan 8.290 nan 0.000 0.500 101 D N -0.212 120.278 120.400 0.151 0.000 2.453 101 D HA 0.392 5.033 4.640 0.001 0.000 0.238 101 D C 1.363 177.615 176.300 -0.080 0.000 1.088 101 D CA -0.819 53.215 54.000 0.057 0.000 0.854 101 D CB 1.112 41.931 40.800 0.030 0.000 1.076 101 D HN 0.017 nan 8.370 nan 0.000 0.533 102 L N 4.319 125.414 121.223 -0.213 0.000 2.083 102 L HA -0.088 4.252 4.340 0.001 0.000 0.209 102 L C 1.215 177.939 176.870 -0.243 0.000 1.083 102 L CA 1.883 56.434 54.840 -0.482 0.000 0.752 102 L CB -0.269 41.456 42.059 -0.558 0.000 0.899 102 L HN 0.325 nan 8.230 nan 0.000 0.433 103 D N -0.400 119.922 120.400 -0.130 0.000 2.117 103 D HA -0.182 4.459 4.640 0.001 0.000 0.197 103 D C 2.157 178.426 176.300 -0.052 0.000 0.987 103 D CA 1.387 55.341 54.000 -0.077 0.000 0.829 103 D CB -0.059 40.715 40.800 -0.044 0.000 0.961 103 D HN 0.343 nan 8.370 nan 0.000 0.460 104 K N -0.249 120.127 120.400 -0.040 0.000 2.155 104 K HA -0.019 4.302 4.320 0.001 0.000 0.203 104 K C 1.973 178.569 176.600 -0.007 0.000 1.052 104 K CA 0.145 56.424 56.287 -0.013 0.000 0.948 104 K CB -0.079 32.421 32.500 0.000 0.000 0.728 104 K HN 0.039 nan 8.250 nan 0.000 0.448 105 L N 1.638 122.833 121.223 -0.047 0.000 2.046 105 L HA -0.172 4.169 4.340 0.001 0.000 0.208 105 L C 2.153 179.026 176.870 0.005 0.000 1.077 105 L CA 1.606 56.428 54.840 -0.030 0.000 0.747 105 L CB -0.155 41.819 42.059 -0.142 0.000 0.896 105 L HN 0.026 nan 8.230 nan 0.000 0.432 106 R N -0.763 119.702 120.500 -0.058 0.000 2.081 106 R HA -0.141 4.200 4.340 0.001 0.000 0.235 106 R C 2.228 178.578 176.300 0.082 0.000 1.131 106 R CA 1.325 57.412 56.100 -0.022 0.000 0.960 106 R CB -0.663 29.598 30.300 -0.067 0.000 0.856 106 R HN 0.528 nan 8.270 nan 0.000 0.436 107 A N 1.254 124.106 122.820 0.053 0.000 1.873 107 A HA -0.066 4.255 4.320 0.001 0.000 0.215 107 A C 2.398 180.040 177.584 0.098 0.000 1.186 107 A CA 1.536 53.611 52.037 0.064 0.000 0.616 107 A CB -0.680 18.339 19.000 0.032 0.000 0.823 107 A HN 0.382 nan 8.150 nan 0.000 0.442 108 A N -1.213 121.667 122.820 0.100 0.000 1.908 108 A HA -0.117 4.204 4.320 0.001 0.000 0.218 108 A C 2.093 179.790 177.584 0.189 0.000 1.181 108 A CA 1.704 53.807 52.037 0.110 0.000 0.627 108 A CB -0.761 18.295 19.000 0.093 0.000 0.818 108 A HN 0.676 nan 8.150 nan 0.000 0.445 109 F N 0.898 120.906 119.950 0.097 0.000 2.146 109 F HA -0.003 4.524 4.527 0.001 0.000 0.298 109 F C 2.340 178.281 175.800 0.235 0.000 1.096 109 F CA 1.581 59.700 58.000 0.198 0.000 1.275 109 F CB -0.516 38.521 39.000 0.061 0.000 1.008 109 F HN 0.224 nan 8.300 nan 0.000 0.480 110 G N -0.302 108.691 108.800 0.322 0.000 2.422 110 G HA2 -0.257 3.703 3.960 0.001 0.000 0.218 110 G HA3 -0.257 3.703 3.960 0.001 0.000 0.218 110 G C 1.316 176.265 174.900 0.081 0.000 1.146 110 G CA 1.041 46.256 45.100 0.191 0.000 0.769 110 G HN 0.310 nan 8.290 nan 0.000 0.547 111 D N 0.361 120.800 120.400 0.065 0.000 2.104 111 D HA -0.104 4.537 4.640 0.001 0.000 0.194 111 D C 2.774 179.059 176.300 -0.025 0.000 0.994 111 D CA 0.840 54.848 54.000 0.014 0.000 0.830 111 D CB -0.537 40.269 40.800 0.010 0.000 0.959 111 D HN 0.198 nan 8.370 nan 0.000 0.452 112 V N 1.033 120.927 119.914 -0.034 0.000 2.295 112 V HA -0.172 3.949 4.120 0.001 0.000 0.246 112 V C 2.569 178.522 176.094 -0.235 0.000 1.049 112 V CA 2.121 64.349 62.300 -0.120 0.000 1.024 112 V CB -1.050 30.684 31.823 -0.148 0.000 0.648 112 V HN 0.260 nan 8.190 nan 0.000 0.447 113 G N -0.528 108.130 108.800 -0.235 0.000 2.442 113 G HA2 -0.219 3.742 3.960 0.001 0.000 0.219 113 G HA3 -0.219 3.742 3.960 0.001 0.000 0.219 113 G C 1.740 176.553 174.900 -0.145 0.000 1.141 113 G CA 1.042 46.001 45.100 -0.235 0.000 0.763 113 G HN 0.622 nan 8.290 nan 0.000 0.554 114 A N 0.711 123.485 122.820 -0.077 0.000 1.972 114 A HA 0.046 4.367 4.320 0.001 0.000 0.219 114 A C 2.676 180.199 177.584 -0.101 0.000 1.169 114 A CA 2.154 54.152 52.037 -0.065 0.000 0.635 114 A CB -0.434 18.547 19.000 -0.032 0.000 0.810 114 A HN 0.311 nan 8.150 nan 0.000 0.446 115 S N -0.731 114.909 115.700 -0.099 0.000 2.406 115 S HA -0.162 4.308 4.470 0.001 0.000 0.228 115 S C 1.905 176.371 174.600 -0.223 0.000 1.020 115 S CA 1.242 59.384 58.200 -0.097 0.000 0.965 115 S CB -0.670 62.546 63.200 0.026 0.000 0.798 115 S HN 0.753 nan 8.310 nan 0.000 0.488 116 C N 1.826 120.934 119.300 -0.319 0.000 2.432 116 C HA -0.039 4.422 4.460 0.001 0.000 0.277 116 C C 2.653 177.275 174.990 -0.613 0.000 1.249 116 C CA 0.706 59.374 59.018 -0.583 0.000 1.725 116 C CB -0.953 26.456 27.740 -0.552 0.000 2.028 116 C HN 0.608 nan 8.230 nan 0.000 0.477 117 K N 1.201 121.403 120.400 -0.331 0.000 2.103 117 K HA -0.055 4.266 4.320 0.001 0.000 0.204 117 K C 2.144 178.667 176.600 -0.129 0.000 1.052 117 K CA 1.308 57.485 56.287 -0.183 0.000 0.945 117 K CB -0.266 32.188 32.500 -0.076 0.000 0.722 117 K HN 0.404 nan 8.250 nan 0.000 0.443 118 A N 0.850 123.588 122.820 -0.137 0.000 1.902 118 A HA -0.202 4.119 4.320 0.001 0.000 0.217 118 A C 2.432 179.964 177.584 -0.086 0.000 1.181 118 A CA 1.643 53.622 52.037 -0.098 0.000 0.623 118 A CB -1.231 17.713 19.000 -0.093 0.000 0.818 118 A HN 0.614 nan 8.150 nan 0.000 0.443 119 C N -0.699 118.523 119.300 -0.131 0.000 2.432 119 C HA -0.130 4.330 4.460 0.001 0.000 0.277 119 C C 2.570 177.633 174.990 0.122 0.000 1.249 119 C CA 1.424 60.431 59.018 -0.017 0.000 1.725 119 C CB -1.629 26.028 27.740 -0.139 0.000 2.028 119 C HN 0.749 nan 8.230 nan 0.000 0.477 120 H N -0.166 118.902 119.070 -0.004 0.000 2.352 120 H HA -0.155 4.401 4.556 0.001 0.000 0.299 120 H C 1.846 177.164 175.328 -0.016 0.000 1.097 120 H CA 1.576 57.633 56.048 0.014 0.000 1.311 120 H CB -0.143 29.618 29.762 -0.002 0.000 1.377 120 H HN 0.477 nan 8.280 nan 0.000 0.504 121 D N 0.390 120.840 120.400 0.084 0.000 2.149 121 D HA -0.169 4.472 4.640 0.001 0.000 0.194 121 D C 2.131 178.377 176.300 -0.091 0.000 1.001 121 D CA 1.486 55.480 54.000 -0.010 0.000 0.849 121 D CB -0.198 40.578 40.800 -0.041 0.000 0.939 121 D HN 0.471 nan 8.370 nan 0.000 0.449 122 A N -1.376 121.328 122.820 -0.194 0.000 1.997 122 A HA 0.023 4.344 4.320 0.001 0.000 0.212 122 A C 1.118 178.287 177.584 -0.692 0.000 1.178 122 A CA 0.486 52.206 52.037 -0.527 0.000 0.698 122 A CB -0.027 18.483 19.000 -0.816 0.000 0.842 122 A HN 0.223 nan 8.150 nan 0.000 0.458 123 Y N -0.919 119.421 120.300 0.067 0.000 2.471 123 Y HA 0.363 4.914 4.550 0.001 0.000 0.249 123 Y C 0.595 176.539 175.900 0.073 0.000 1.116 123 Y CA -0.547 57.593 58.100 0.067 0.000 1.240 123 Y CB 0.546 39.080 38.460 0.123 0.000 1.251 123 Y HN 0.040 nan 8.280 nan 0.000 0.527 124 K N 1.908 122.413 120.400 0.174 0.000 2.206 124 K HA 0.301 4.622 4.320 0.001 0.000 0.264 124 K C -0.147 176.484 176.600 0.051 0.000 0.967 124 K CA -0.470 55.878 56.287 0.101 0.000 0.844 124 K CB 1.006 33.499 32.500 -0.012 0.000 1.099 124 K HN -0.002 nan 8.250 nan 0.000 0.441 125 K N 0.000 120.431 120.400 0.052 0.000 2.780 125 K HA 0.000 4.321 4.320 0.001 0.000 0.191 125 K CA 0.000 56.308 56.287 0.035 0.000 0.838 125 K CB 0.000 32.526 32.500 0.042 0.000 1.064 125 K HN 0.000 nan 8.250 nan 0.000 0.543