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 2xlm_1_A DATA FIRST_RESID 2 DATA SEQUENCE FAKPEDAVKY RQSALTLMAS HFGRMTPVVK GQAPYDAAQI KANVEVLKTL DATA SEQUENCE SALPWAAFGP GTEGGDARPE IWSDAASFKQ KQQAFQDNIV KLSAAADAGD DATA SEQUENCE LDKLRAAFGD VGASCKACHD AYRKKK 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 0.000 175.781 175.800 -0.032 0.000 0.967 2 F CA 0.000 57.969 58.000 -0.052 0.000 1.383 2 F CB 0.000 38.961 39.000 -0.065 0.000 1.145 3 A N 2.268 125.176 122.820 0.147 0.000 1.930 3 A HA 0.126 4.446 4.320 0.001 0.000 0.217 3 A C 0.753 178.377 177.584 0.066 0.000 1.175 3 A CA 1.329 53.411 52.037 0.074 0.000 0.627 3 A CB 0.057 19.088 19.000 0.051 0.000 0.815 3 A HN 0.559 nan 8.150 nan 0.000 0.443 4 K N -2.064 118.380 120.400 0.073 0.000 2.482 4 K HA 0.378 4.699 4.320 0.001 0.000 0.257 4 K C -2.380 174.229 176.600 0.015 0.000 0.969 4 K CA -2.100 54.206 56.287 0.032 0.000 0.842 4 K CB 2.081 34.587 32.500 0.011 0.000 1.359 4 K HN -0.239 nan 8.250 nan 0.000 0.441 5 P HA -0.191 nan 4.420 nan 0.000 0.216 5 P C 0.389 177.630 177.300 -0.099 0.000 1.150 5 P CA 1.475 64.538 63.100 -0.062 0.000 0.843 5 P CB 0.325 31.979 31.700 -0.076 0.000 0.787 6 E N -0.447 119.710 120.200 -0.071 0.000 2.160 6 E HA -0.175 4.176 4.350 0.001 0.000 0.195 6 E C 1.726 178.265 176.600 -0.101 0.000 0.991 6 E CA 1.195 57.550 56.400 -0.075 0.000 0.810 6 E CB -0.782 28.892 29.700 -0.043 0.000 0.742 6 E HN 0.357 nan 8.360 nan 0.000 0.466 7 D N -0.038 120.312 120.400 -0.085 0.000 2.144 7 D HA -0.102 4.539 4.640 0.001 0.000 0.200 7 D C 1.863 177.912 176.300 -0.418 0.000 0.978 7 D CA 1.306 55.257 54.000 -0.083 0.000 0.833 7 D CB -0.189 40.677 40.800 0.110 0.000 0.961 7 D HN 0.221 nan 8.370 nan 0.000 0.470 8 A N 0.989 123.390 122.820 -0.698 0.000 1.902 8 A HA -0.120 4.200 4.320 0.001 0.000 0.217 8 A C 2.572 179.788 177.584 -0.613 0.000 1.181 8 A CA 1.043 52.361 52.037 -1.200 0.000 0.623 8 A CB -0.723 17.826 19.000 -0.752 0.000 0.818 8 A HN 0.121 nan 8.150 nan 0.000 0.443 9 V N 0.110 119.809 119.914 -0.358 0.000 2.261 9 V HA -0.305 3.815 4.120 0.001 0.000 0.246 9 V C 2.468 178.444 176.094 -0.198 0.000 1.047 9 V CA 2.461 64.614 62.300 -0.246 0.000 1.015 9 V CB -0.737 31.002 31.823 -0.141 0.000 0.642 9 V HN 0.554 nan 8.190 nan 0.000 0.446 10 K N -0.980 119.327 120.400 -0.155 0.000 2.032 10 K HA -0.249 4.072 4.320 0.001 0.000 0.209 10 K C 2.196 178.744 176.600 -0.087 0.000 1.048 10 K CA 2.263 58.495 56.287 -0.092 0.000 0.927 10 K CB -0.463 32.009 32.500 -0.048 0.000 0.712 10 K HN 0.552 nan 8.250 nan 0.000 0.441 11 Y N 2.379 122.533 120.300 -0.244 0.000 2.097 11 Y HA -0.277 4.273 4.550 0.001 0.000 0.282 11 Y C 2.365 178.146 175.900 -0.198 0.000 1.152 11 Y CA 1.946 59.939 58.100 -0.177 0.000 1.136 11 Y CB -0.134 38.214 38.460 -0.186 0.000 0.975 11 Y HN 0.012 nan 8.280 nan 0.000 0.498 12 R N 0.128 120.582 120.500 -0.076 0.000 2.092 12 R HA -0.167 4.173 4.340 0.001 0.000 0.231 12 R C 1.935 178.128 176.300 -0.179 0.000 1.119 12 R CA 1.792 57.785 56.100 -0.177 0.000 0.970 12 R CB -0.915 29.099 30.300 -0.476 0.000 0.864 12 R HN 0.461 nan 8.270 nan 0.000 0.440 13 Q N 1.033 120.743 119.800 -0.150 0.000 2.084 13 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 13 Q C 2.265 178.205 176.000 -0.100 0.000 0.978 13 Q CA 2.082 57.831 55.803 -0.090 0.000 0.844 13 Q CB -0.009 28.690 28.738 -0.064 0.000 0.898 13 Q HN 0.384 nan 8.270 nan 0.000 0.426 14 S N 0.633 116.244 115.700 -0.148 0.000 2.368 14 S HA -0.139 4.332 4.470 0.001 0.000 0.224 14 S C 2.056 176.545 174.600 -0.185 0.000 1.029 14 S CA 0.953 59.060 58.200 -0.155 0.000 0.988 14 S CB -0.256 62.833 63.200 -0.185 0.000 0.838 14 S HN 0.499 nan 8.310 nan 0.000 0.462 15 A N 1.430 124.074 122.820 -0.293 0.000 1.877 15 A HA -0.031 4.290 4.320 0.001 0.000 0.216 15 A C 2.112 179.620 177.584 -0.127 0.000 1.186 15 A CA 1.237 53.119 52.037 -0.258 0.000 0.620 15 A CB -0.744 18.051 19.000 -0.341 0.000 0.822 15 A HN 0.451 nan 8.150 nan 0.000 0.443 16 L N -0.915 120.244 121.223 -0.107 0.000 2.093 16 L HA -0.142 4.199 4.340 0.001 0.000 0.208 16 L C 2.800 179.673 176.870 0.005 0.000 1.085 16 L CA 1.636 56.452 54.840 -0.040 0.000 0.755 16 L CB -0.852 41.202 42.059 -0.009 0.000 0.904 16 L HN 0.336 nan 8.230 nan 0.000 0.435 17 T N 0.155 114.705 114.554 -0.006 0.000 2.652 17 T HA -0.222 4.129 4.350 0.001 0.000 0.267 17 T C 1.864 176.592 174.700 0.046 0.000 1.039 17 T CA 1.522 63.633 62.100 0.017 0.000 1.153 17 T CB -0.265 68.602 68.868 -0.002 0.000 0.863 17 T HN 0.078 nan 8.240 nan 0.000 0.428 18 L N 1.102 122.348 121.223 0.038 0.000 2.056 18 L HA 0.053 4.394 4.340 0.001 0.000 0.207 18 L C 2.512 179.503 176.870 0.202 0.000 1.078 18 L CA 1.571 56.475 54.840 0.107 0.000 0.749 18 L CB -0.628 41.469 42.059 0.063 0.000 0.901 18 L HN 0.348 nan 8.230 nan 0.000 0.433 19 M N -0.945 118.733 119.600 0.132 0.000 2.073 19 M HA -0.261 4.220 4.480 0.001 0.000 0.258 19 M C 2.175 178.615 176.300 0.232 0.000 1.070 19 M CA 2.487 57.898 55.300 0.184 0.000 1.103 19 M CB -0.496 32.185 32.600 0.136 0.000 1.321 19 M HN 0.183 nan 8.290 nan 0.000 0.405 20 A N -0.015 122.904 122.820 0.165 0.000 1.917 20 A HA -0.206 4.115 4.320 0.001 0.000 0.219 20 A C 2.323 180.023 177.584 0.193 0.000 1.182 20 A CA 2.497 54.642 52.037 0.180 0.000 0.633 20 A CB -1.303 17.765 19.000 0.113 0.000 0.819 20 A HN 0.743 nan 8.150 nan 0.000 0.448 21 S N -1.404 114.368 115.700 0.119 0.000 2.368 21 S HA -0.198 4.273 4.470 0.001 0.000 0.225 21 S C 1.976 176.551 174.600 -0.041 0.000 1.030 21 S CA 1.352 59.562 58.200 0.016 0.000 0.999 21 S CB -0.613 62.551 63.200 -0.060 0.000 0.844 21 S HN 0.726 nan 8.310 nan 0.000 0.459 22 H N -1.006 118.151 119.070 0.144 0.000 2.462 22 H HA -0.003 4.554 4.556 0.001 0.000 0.292 22 H C 1.831 177.295 175.328 0.226 0.000 1.049 22 H CA 1.316 57.456 56.048 0.154 0.000 1.334 22 H CB -0.298 29.546 29.762 0.136 0.000 1.404 22 H HN 0.556 nan 8.280 nan 0.000 0.544 23 F N 0.998 121.072 119.950 0.207 0.000 2.094 23 F HA 0.043 4.570 4.527 0.001 0.000 0.291 23 F C 2.602 178.568 175.800 0.276 0.000 1.109 23 F CA 1.412 59.542 58.000 0.216 0.000 1.221 23 F CB -0.605 38.469 39.000 0.123 0.000 1.014 23 F HN 0.016 nan 8.300 nan 0.000 0.473 24 G N 0.794 109.687 108.800 0.156 0.000 2.448 24 G HA2 -0.269 3.692 3.960 0.001 0.000 0.219 24 G HA3 -0.269 3.692 3.960 0.001 0.000 0.219 24 G C 1.630 176.535 174.900 0.009 0.000 1.127 24 G CA 0.730 45.871 45.100 0.068 0.000 0.766 24 G HN 0.515 nan 8.290 nan 0.000 0.552 25 R N -0.276 120.223 120.500 -0.002 0.000 2.285 25 R HA 0.163 4.504 4.340 0.001 0.000 0.213 25 R C 1.943 178.208 176.300 -0.059 0.000 1.068 25 R CA 1.007 57.084 56.100 -0.037 0.000 1.004 25 R CB -0.377 29.885 30.300 -0.064 0.000 0.873 25 R HN 0.348 nan 8.270 nan 0.000 0.467 26 M N 0.769 120.321 119.600 -0.080 0.000 2.556 26 M HA 0.064 4.544 4.480 0.001 0.000 0.245 26 M C 1.145 177.204 176.300 -0.402 0.000 1.128 26 M CA 0.736 55.922 55.300 -0.190 0.000 1.069 26 M CB 0.292 32.793 32.600 -0.165 0.000 1.469 26 M HN 0.124 nan 8.290 nan 0.000 0.494 27 T N 1.525 115.891 114.554 -0.312 0.000 2.699 27 T HA -0.102 4.249 4.350 0.001 0.000 0.268 27 T C -0.827 173.722 174.700 -0.253 0.000 1.036 27 T CA 1.408 63.311 62.100 -0.328 0.000 1.147 27 T CB -1.284 67.540 68.868 -0.074 0.000 0.862 27 T HN 0.251 nan 8.240 nan 0.000 0.446 28 P HA 0.024 nan 4.420 nan 0.000 0.218 28 P C 1.591 178.813 177.300 -0.130 0.000 1.149 28 P CA 0.471 63.502 63.100 -0.115 0.000 0.817 28 P CB -0.169 31.488 31.700 -0.071 0.000 0.785 29 V N 0.209 120.029 119.914 -0.157 0.000 2.270 29 V HA -0.192 3.929 4.120 0.001 0.000 0.245 29 V C 2.577 178.544 176.094 -0.212 0.000 1.043 29 V CA 2.160 64.381 62.300 -0.131 0.000 1.014 29 V CB -1.567 30.210 31.823 -0.076 0.000 0.645 29 V HN 0.029 nan 8.190 nan 0.000 0.447 30 V N -1.255 118.442 119.914 -0.362 0.000 2.490 30 V HA -0.209 3.912 4.120 0.001 0.000 0.250 30 V C 2.093 178.041 176.094 -0.244 0.000 1.061 30 V CA 1.893 63.961 62.300 -0.386 0.000 1.064 30 V CB -0.995 30.439 31.823 -0.649 0.000 0.670 30 V HN 0.491 nan 8.190 nan 0.000 0.461 31 K N 0.806 121.083 120.400 -0.204 0.000 2.486 31 K HA 0.271 4.592 4.320 0.001 0.000 0.194 31 K C 1.623 178.169 176.600 -0.090 0.000 1.033 31 K CA 0.699 56.913 56.287 -0.122 0.000 1.004 31 K CB -0.073 32.370 32.500 -0.095 0.000 0.798 31 K HN 0.787 nan 8.250 nan 0.000 0.495 32 G N 1.313 110.056 108.800 -0.095 0.000 2.179 32 G HA2 -0.327 3.634 3.960 0.001 0.000 0.260 32 G HA3 -0.327 3.634 3.960 0.001 0.000 0.260 32 G C 0.777 175.652 174.900 -0.041 0.000 0.977 32 G CA 0.540 45.605 45.100 -0.059 0.000 0.641 32 G HN 0.296 nan 8.290 nan 0.000 0.533 33 Q N 0.041 119.812 119.800 -0.048 0.000 2.297 33 Q HA 0.557 4.898 4.340 0.001 0.000 0.204 33 Q C 1.471 177.454 176.000 -0.028 0.000 0.962 33 Q CA 1.584 57.366 55.803 -0.036 0.000 0.879 33 Q CB 0.149 28.864 28.738 -0.039 0.000 0.947 33 Q HN 1.165 nan 8.270 nan 0.000 0.462 34 A N 0.495 123.296 122.820 -0.031 0.000 2.413 34 A HA 0.663 4.983 4.320 0.001 0.000 0.307 34 A C -2.584 175.001 177.584 0.001 0.000 1.087 34 A CA -1.779 50.247 52.037 -0.018 0.000 0.750 34 A CB 0.813 19.798 19.000 -0.025 0.000 1.296 34 A HN -0.062 nan 8.150 nan 0.000 0.423 35 P HA 0.114 nan 4.420 nan 0.000 0.272 35 P C -1.305 176.046 177.300 0.084 0.000 1.223 35 P CA 0.167 63.289 63.100 0.036 0.000 0.784 35 P CB 0.296 32.002 31.700 0.011 0.000 0.923 36 Y N 1.647 121.924 120.300 -0.039 0.000 2.454 36 Y HA 0.343 4.893 4.550 0.001 0.000 0.345 36 Y C -0.585 175.299 175.900 -0.026 0.000 0.970 36 Y CA -1.096 56.981 58.100 -0.039 0.000 1.204 36 Y CB 0.209 38.644 38.460 -0.041 0.000 1.122 36 Y HN 0.305 nan 8.280 nan 0.000 0.514 37 D N 4.500 124.686 120.400 -0.357 0.000 2.414 37 D HA 0.496 5.137 4.640 0.001 0.000 0.232 37 D C 0.628 176.564 176.300 -0.606 0.000 1.070 37 D CA 0.075 53.820 54.000 -0.425 0.000 0.839 37 D CB 1.515 42.205 40.800 -0.184 0.000 1.079 37 D HN 0.676 nan 8.370 nan 0.000 0.521 38 A N 3.715 126.060 122.820 -0.792 0.000 1.902 38 A HA -0.049 4.272 4.320 0.001 0.000 0.217 38 A C 2.145 179.611 177.584 -0.196 0.000 1.181 38 A CA 1.737 53.427 52.037 -0.578 0.000 0.623 38 A CB -0.749 18.047 19.000 -0.340 0.000 0.818 38 A HN 0.669 nan 8.150 nan 0.000 0.443 39 A N -0.823 121.905 122.820 -0.153 0.000 1.898 39 A HA -0.201 4.119 4.320 0.001 0.000 0.216 39 A C 2.207 179.766 177.584 -0.041 0.000 1.181 39 A CA 1.758 53.753 52.037 -0.070 0.000 0.620 39 A CB -0.594 18.369 19.000 -0.060 0.000 0.819 39 A HN 0.676 nan 8.150 nan 0.000 0.442 40 Q N -0.502 119.263 119.800 -0.058 0.000 2.030 40 Q HA -0.182 4.159 4.340 0.001 0.000 0.204 40 Q C 1.893 177.907 176.000 0.023 0.000 0.986 40 Q CA 1.868 57.661 55.803 -0.017 0.000 0.843 40 Q CB -0.196 28.526 28.738 -0.027 0.000 0.904 40 Q HN 0.544 nan 8.270 nan 0.000 0.420 41 I N 1.172 121.763 120.570 0.035 0.000 2.315 41 I HA -0.235 3.936 4.170 0.001 0.000 0.248 41 I C 2.402 178.578 176.117 0.099 0.000 1.117 41 I CA 1.391 62.755 61.300 0.107 0.000 1.404 41 I CB -1.117 37.022 38.000 0.231 0.000 1.071 41 I HN 0.335 nan 8.210 nan 0.000 0.419 42 K N 1.353 121.795 120.400 0.070 0.000 2.032 42 K HA -0.202 4.119 4.320 0.001 0.000 0.209 42 K C 2.198 178.830 176.600 0.053 0.000 1.048 42 K CA 1.900 58.223 56.287 0.061 0.000 0.927 42 K CB -0.027 32.496 32.500 0.037 0.000 0.712 42 K HN 0.234 nan 8.250 nan 0.000 0.441 43 A N 1.129 123.975 122.820 0.042 0.000 1.902 43 A HA -0.217 4.104 4.320 0.001 0.000 0.217 43 A C 1.894 179.513 177.584 0.059 0.000 1.181 43 A CA 2.014 54.075 52.037 0.040 0.000 0.623 43 A CB -0.858 18.160 19.000 0.031 0.000 0.818 43 A HN 0.566 nan 8.150 nan 0.000 0.443 44 N N -0.187 118.566 118.700 0.088 0.000 2.142 44 N HA -0.118 4.623 4.740 0.001 0.000 0.186 44 N C 1.396 176.986 175.510 0.134 0.000 1.023 44 N CA 1.692 54.826 53.050 0.140 0.000 0.852 44 N CB -0.257 38.331 38.487 0.168 0.000 0.998 44 N HN 0.139 nan 8.380 nan 0.000 0.424 45 V N 0.765 120.751 119.914 0.120 0.000 2.427 45 V HA -0.165 3.956 4.120 0.001 0.000 0.248 45 V C 1.966 178.104 176.094 0.074 0.000 1.051 45 V CA 1.632 64.003 62.300 0.119 0.000 1.048 45 V CB -0.597 31.299 31.823 0.121 0.000 0.666 45 V HN 0.380 nan 8.190 nan 0.000 0.456 46 E N -0.021 120.209 120.200 0.051 0.000 2.058 46 E HA -0.197 4.154 4.350 0.001 0.000 0.194 46 E C 2.255 178.857 176.600 0.002 0.000 0.997 46 E CA 1.649 58.065 56.400 0.026 0.000 0.801 46 E CB -0.293 29.419 29.700 0.020 0.000 0.746 46 E HN 0.448 nan 8.360 nan 0.000 0.450 47 V N 1.362 121.262 119.914 -0.024 0.000 2.287 47 V HA -0.262 3.859 4.120 0.001 0.000 0.248 47 V C 2.318 178.350 176.094 -0.104 0.000 1.053 47 V CA 1.624 63.852 62.300 -0.120 0.000 1.027 47 V CB -0.469 31.188 31.823 -0.276 0.000 0.646 47 V HN 0.247 nan 8.190 nan 0.000 0.447 48 L N 0.537 121.752 121.223 -0.013 0.000 2.079 48 L HA -0.195 4.146 4.340 0.001 0.000 0.210 48 L C 2.442 179.356 176.870 0.073 0.000 1.081 48 L CA 2.284 57.175 54.840 0.085 0.000 0.752 48 L CB -0.854 41.323 42.059 0.198 0.000 0.896 48 L HN 0.345 nan 8.230 nan 0.000 0.433 49 K N -1.324 119.103 120.400 0.046 0.000 2.032 49 K HA -0.192 4.129 4.320 0.001 0.000 0.209 49 K C 1.871 178.495 176.600 0.040 0.000 1.048 49 K CA 2.092 58.397 56.287 0.031 0.000 0.927 49 K CB -0.341 32.170 32.500 0.019 0.000 0.712 49 K HN 0.397 nan 8.250 nan 0.000 0.441 50 T N 2.147 116.715 114.554 0.023 0.000 2.684 50 T HA -0.134 4.217 4.350 0.001 0.000 0.267 50 T C 1.864 176.587 174.700 0.038 0.000 1.036 50 T CA 1.645 63.759 62.100 0.024 0.000 1.148 50 T CB -0.194 68.674 68.868 -0.001 0.000 0.863 50 T HN 0.184 nan 8.240 nan 0.000 0.436 51 L N 0.758 121.996 121.223 0.024 0.000 2.083 51 L HA -0.065 4.276 4.340 0.001 0.000 0.209 51 L C 2.715 179.637 176.870 0.085 0.000 1.083 51 L CA 0.918 55.776 54.840 0.031 0.000 0.752 51 L CB -0.505 41.566 42.059 0.021 0.000 0.899 51 L HN 0.203 nan 8.230 nan 0.000 0.433 52 S N -0.389 115.409 115.700 0.164 0.000 2.515 52 S HA 0.001 4.472 4.470 0.001 0.000 0.231 52 S C 1.915 176.765 174.600 0.417 0.000 0.987 52 S CA 0.837 59.245 58.200 0.346 0.000 0.936 52 S CB -0.013 63.368 63.200 0.302 0.000 0.766 52 S HN 0.468 nan 8.310 nan 0.000 0.528 53 A N 0.522 123.486 122.820 0.241 0.000 2.178 53 A HA 0.305 4.626 4.320 0.001 0.000 0.211 53 A C 1.773 179.430 177.584 0.122 0.000 1.157 53 A CA 0.288 52.482 52.037 0.262 0.000 0.780 53 A CB -0.224 18.878 19.000 0.169 0.000 0.828 53 A HN 0.454 nan 8.150 nan 0.000 0.476 54 L N -0.729 120.489 121.223 -0.008 0.000 2.162 54 L HA 0.005 4.346 4.340 0.001 0.000 0.205 54 L C -0.683 176.112 176.870 -0.125 0.000 1.086 54 L CA 0.607 55.450 54.840 0.004 0.000 0.778 54 L CB -1.270 40.832 42.059 0.071 0.000 0.928 54 L HN 0.160 nan 8.230 nan 0.000 0.446 55 P HA -0.159 nan 4.420 nan 0.000 0.218 55 P C 0.970 178.108 177.300 -0.269 0.000 1.149 55 P CA 1.418 64.177 63.100 -0.568 0.000 0.817 55 P CB -0.072 30.968 31.700 -1.101 0.000 0.785 56 W N 0.055 121.577 121.300 0.371 0.000 2.436 56 W HA 0.074 4.736 4.660 0.003 0.000 0.284 56 W C 2.336 179.064 176.519 0.349 0.000 1.225 56 W CA 0.477 58.054 57.345 0.386 0.000 1.271 56 W CB -1.297 28.273 29.460 0.183 0.000 1.114 56 W HN -0.146 nan 8.180 nan 0.000 0.559 57 A N 0.689 123.690 122.820 0.302 0.000 2.209 57 A HA 0.248 4.569 4.320 0.001 0.000 0.212 57 A C 1.866 179.577 177.584 0.212 0.000 1.158 57 A CA 1.321 53.491 52.037 0.222 0.000 0.742 57 A CB -0.731 18.346 19.000 0.127 0.000 0.790 57 A HN 0.177 nan 8.150 nan 0.000 0.472 58 A N -1.613 121.304 122.820 0.161 0.000 2.460 58 A HA 0.533 4.854 4.320 0.001 0.000 0.258 58 A C 0.239 177.713 177.584 -0.182 0.000 1.300 58 A CA -0.237 51.786 52.037 -0.023 0.000 0.913 58 A CB -0.427 18.457 19.000 -0.194 0.000 1.031 58 A HN 0.351 nan 8.150 nan 0.000 0.512 59 F N 0.232 120.233 119.950 0.084 0.000 2.963 59 F HA 0.373 4.901 4.527 0.002 0.000 0.321 59 F C 1.455 177.337 175.800 0.137 0.000 1.234 59 F CA -0.577 57.441 58.000 0.030 0.000 1.296 59 F CB 0.340 39.139 39.000 -0.334 0.000 0.981 59 F HN 0.229 nan 8.300 nan 0.000 0.507 60 G N 0.832 109.859 108.800 0.379 0.000 2.653 60 G HA2 0.284 4.244 3.960 0.001 0.000 0.265 60 G HA3 0.284 4.244 3.960 0.001 0.000 0.265 60 G C -2.652 172.579 174.900 0.551 0.000 1.237 60 G CA -1.292 44.026 45.100 0.363 0.000 0.946 60 G HN -0.049 nan 8.290 nan 0.000 0.522 61 P HA 0.215 nan 4.420 nan 0.000 0.267 61 P C 0.811 178.164 177.300 0.088 0.000 1.205 61 P CA 1.435 64.679 63.100 0.241 0.000 0.765 61 P CB 1.014 32.804 31.700 0.150 0.000 0.828 62 G N 2.412 111.149 108.800 -0.105 0.000 2.176 62 G HA2 -0.257 3.704 3.960 0.001 0.000 0.253 62 G HA3 -0.257 3.704 3.960 0.001 0.000 0.253 62 G C 0.606 175.411 174.900 -0.159 0.000 0.979 62 G CA 0.494 45.506 45.100 -0.148 0.000 0.641 62 G HN 0.671 nan 8.290 nan 0.000 0.530 63 T N -0.956 113.535 114.554 -0.105 0.000 3.264 63 T HA 0.544 4.894 4.350 0.001 0.000 0.257 63 T C 0.435 175.060 174.700 -0.126 0.000 0.976 63 T CA 0.340 62.419 62.100 -0.035 0.000 0.908 63 T CB 0.518 69.444 68.868 0.097 0.000 1.082 63 T HN 0.337 nan 8.240 nan 0.000 0.567 64 E N 1.182 121.085 120.200 -0.495 0.000 2.437 64 E HA 0.537 4.888 4.350 0.001 0.000 0.263 64 E C 0.901 177.398 176.600 -0.170 0.000 1.030 64 E CA 1.253 57.314 56.400 -0.566 0.000 0.934 64 E CB 0.247 29.550 29.700 -0.661 0.000 0.943 64 E HN 0.741 nan 8.360 nan 0.000 0.444 65 G N 0.058 108.838 108.800 -0.033 0.000 2.369 65 G HA2 0.450 4.411 3.960 0.001 0.000 0.295 65 G HA3 0.450 4.411 3.960 0.001 0.000 0.295 65 G C 0.258 175.183 174.900 0.042 0.000 1.298 65 G CA -0.171 44.922 45.100 -0.012 0.000 0.940 65 G HN 1.030 nan 8.290 nan 0.000 0.536 66 G N -0.268 108.541 108.800 0.015 0.000 2.582 66 G HA2 -0.160 3.801 3.960 0.001 0.000 0.288 66 G HA3 -0.160 3.801 3.960 0.001 0.000 0.288 66 G C 0.418 175.353 174.900 0.058 0.000 1.247 66 G CA 1.045 46.162 45.100 0.027 0.000 0.972 66 G HN 1.381 nan 8.290 nan 0.000 0.557 67 D N 1.732 122.180 120.400 0.081 0.000 2.358 67 D HA 0.453 5.094 4.640 0.001 0.000 0.224 67 D C 1.125 177.511 176.300 0.143 0.000 1.123 67 D CA 0.769 54.824 54.000 0.091 0.000 0.833 67 D CB 0.026 40.871 40.800 0.075 0.000 0.946 67 D HN 0.831 nan 8.370 nan 0.000 0.505 68 A N 1.155 124.103 122.820 0.214 0.000 2.404 68 A HA 0.266 4.586 4.320 0.001 0.000 0.273 68 A C 0.652 178.396 177.584 0.266 0.000 1.144 68 A CA -0.372 51.850 52.037 0.308 0.000 0.806 68 A CB 0.409 19.716 19.000 0.512 0.000 1.080 68 A HN 0.019 nan 8.150 nan 0.000 0.509 69 R N 3.421 124.048 120.500 0.212 0.000 2.643 69 R HA 0.152 4.493 4.340 0.001 0.000 0.270 69 R C -1.585 174.891 176.300 0.294 0.000 1.061 69 R CA -1.371 54.849 56.100 0.201 0.000 1.107 69 R CB 0.437 30.834 30.300 0.162 0.000 0.999 69 R HN 0.506 nan 8.270 nan 0.000 0.460 70 P HA -0.139 nan 4.420 nan 0.000 0.219 70 P C 0.202 177.689 177.300 0.311 0.000 1.146 70 P CA 1.242 64.514 63.100 0.286 0.000 0.808 70 P CB 0.283 32.058 31.700 0.125 0.000 0.779 71 E N -0.572 119.768 120.200 0.233 0.000 2.338 71 E HA -0.082 4.269 4.350 0.001 0.000 0.197 71 E C 1.947 178.630 176.600 0.138 0.000 1.007 71 E CA 0.398 56.932 56.400 0.223 0.000 0.849 71 E CB -0.980 28.867 29.700 0.245 0.000 0.774 71 E HN 0.284 nan 8.360 nan 0.000 0.506 72 I N -0.192 120.341 120.570 -0.062 0.000 2.185 72 I HA -0.308 3.863 4.170 0.001 0.000 0.246 72 I C 1.831 177.570 176.117 -0.630 0.000 1.088 72 I CA 1.319 62.133 61.300 -0.811 0.000 1.347 72 I CB -0.289 36.824 38.000 -1.479 0.000 1.041 72 I HN 0.317 nan 8.210 nan 0.000 0.415 73 W N 0.266 121.444 121.300 -0.205 0.000 2.539 73 W HA -0.044 4.617 4.660 0.001 0.000 0.281 73 W C 2.957 179.449 176.519 -0.045 0.000 1.220 73 W CA 1.098 58.379 57.345 -0.107 0.000 1.332 73 W CB -0.707 28.716 29.460 -0.062 0.000 1.095 73 W HN 0.259 nan 8.180 nan 0.000 0.571 74 S N -0.575 115.245 115.700 0.200 0.000 2.446 74 S HA -0.065 4.406 4.470 0.001 0.000 0.225 74 S C 0.450 175.111 174.600 0.100 0.000 1.016 74 S CA 0.766 59.046 58.200 0.133 0.000 0.943 74 S CB -0.312 62.960 63.200 0.120 0.000 0.786 74 S HN -0.079 nan 8.310 nan 0.000 0.508 75 D N 1.470 121.934 120.400 0.107 0.000 2.863 75 D HA 0.610 5.251 4.640 0.001 0.000 0.323 75 D C 0.892 177.230 176.300 0.064 0.000 1.286 75 D CA 0.037 54.103 54.000 0.110 0.000 0.921 75 D CB 0.912 41.827 40.800 0.192 0.000 1.024 75 D HN 0.378 nan 8.370 nan 0.000 0.505 76 A N 0.623 123.457 122.820 0.024 0.000 1.929 76 A HA 0.019 4.340 4.320 0.001 0.000 0.216 76 A C 2.168 179.754 177.584 0.002 0.000 1.176 76 A CA 1.478 53.502 52.037 -0.022 0.000 0.628 76 A CB -0.068 18.926 19.000 -0.011 0.000 0.816 76 A HN 0.388 nan 8.150 nan 0.000 0.444 77 A N -0.537 122.292 122.820 0.014 0.000 1.969 77 A HA -0.042 4.279 4.320 0.001 0.000 0.218 77 A C 2.370 179.952 177.584 -0.003 0.000 1.169 77 A CA 1.930 53.967 52.037 0.001 0.000 0.635 77 A CB -0.715 18.289 19.000 0.007 0.000 0.810 77 A HN 0.424 nan 8.150 nan 0.000 0.445 78 S N -1.415 114.310 115.700 0.041 0.000 2.423 78 S HA -0.063 4.408 4.470 0.001 0.000 0.231 78 S C 1.557 176.182 174.600 0.041 0.000 1.014 78 S CA 1.202 59.450 58.200 0.080 0.000 0.965 78 S CB -0.398 62.914 63.200 0.186 0.000 0.785 78 S HN 0.633 nan 8.310 nan 0.000 0.495 79 F N 2.251 122.039 119.950 -0.270 0.000 2.187 79 F HA 0.113 4.641 4.527 0.001 0.000 0.295 79 F C 2.147 177.690 175.800 -0.428 0.000 1.091 79 F CA 1.194 58.835 58.000 -0.599 0.000 1.308 79 F CB -0.201 38.280 39.000 -0.865 0.000 1.030 79 F HN -0.014 nan 8.300 nan 0.000 0.487 80 K N -0.250 120.004 120.400 -0.244 0.000 2.057 80 K HA -0.195 4.126 4.320 0.001 0.000 0.207 80 K C 2.165 178.577 176.600 -0.312 0.000 1.049 80 K CA 1.372 57.492 56.287 -0.279 0.000 0.931 80 K CB -0.121 32.311 32.500 -0.113 0.000 0.714 80 K HN 0.219 nan 8.250 nan 0.000 0.440 81 Q N 0.847 120.517 119.800 -0.217 0.000 2.084 81 Q HA -0.154 4.187 4.340 0.001 0.000 0.202 81 Q C 1.919 177.770 176.000 -0.248 0.000 0.978 81 Q CA 1.442 57.135 55.803 -0.183 0.000 0.844 81 Q CB -0.028 28.647 28.738 -0.104 0.000 0.898 81 Q HN 0.339 nan 8.270 nan 0.000 0.426 82 K N 0.659 120.868 120.400 -0.318 0.000 2.057 82 K HA -0.217 4.104 4.320 0.001 0.000 0.207 82 K C 2.135 178.426 176.600 -0.515 0.000 1.049 82 K CA 1.699 57.771 56.287 -0.358 0.000 0.931 82 K CB -0.055 32.250 32.500 -0.325 0.000 0.714 82 K HN 0.314 nan 8.250 nan 0.000 0.440 83 Q N 0.651 119.947 119.800 -0.840 0.000 2.119 83 Q HA -0.125 4.216 4.340 0.001 0.000 0.201 83 Q C 1.912 177.601 176.000 -0.519 0.000 0.972 83 Q CA 1.182 56.381 55.803 -1.007 0.000 0.847 83 Q CB -0.189 27.439 28.738 -1.850 0.000 0.903 83 Q HN 0.143 nan 8.270 nan 0.000 0.433 84 Q N 0.284 119.856 119.800 -0.379 0.000 2.172 84 Q HA 0.056 4.397 4.340 0.001 0.000 0.200 84 Q C 2.170 178.067 176.000 -0.171 0.000 0.964 84 Q CA 1.383 57.050 55.803 -0.226 0.000 0.855 84 Q CB -0.233 28.402 28.738 -0.172 0.000 0.918 84 Q HN 0.576 nan 8.270 nan 0.000 0.444 85 A N 0.660 123.382 122.820 -0.162 0.000 1.898 85 A HA -0.175 4.146 4.320 0.001 0.000 0.216 85 A C 1.910 179.439 177.584 -0.091 0.000 1.181 85 A CA 1.147 53.117 52.037 -0.111 0.000 0.620 85 A CB -0.813 18.131 19.000 -0.094 0.000 0.819 85 A HN 0.362 nan 8.150 nan 0.000 0.442 86 F N 0.933 120.742 119.950 -0.235 0.000 2.069 86 F HA -0.246 4.282 4.527 0.001 0.000 0.298 86 F C 2.431 178.148 175.800 -0.139 0.000 1.113 86 F CA 2.362 60.239 58.000 -0.205 0.000 1.214 86 F CB -0.665 38.170 39.000 -0.275 0.000 0.978 86 F HN 0.329 nan 8.300 nan 0.000 0.474 87 Q N -0.096 119.483 119.800 -0.368 0.000 2.135 87 Q HA -0.221 4.120 4.340 0.001 0.000 0.204 87 Q C 1.869 177.701 176.000 -0.281 0.000 0.981 87 Q CA 1.693 57.280 55.803 -0.361 0.000 0.856 87 Q CB -0.372 28.282 28.738 -0.140 0.000 0.902 87 Q HN 0.468 nan 8.270 nan 0.000 0.425 88 D N 0.479 120.756 120.400 -0.205 0.000 2.084 88 D HA -0.135 4.506 4.640 0.001 0.000 0.194 88 D C 1.571 177.779 176.300 -0.153 0.000 0.990 88 D CA 0.931 54.845 54.000 -0.143 0.000 0.826 88 D CB -0.399 40.338 40.800 -0.105 0.000 0.971 88 D HN 0.151 nan 8.370 nan 0.000 0.453 89 N N 0.551 119.143 118.700 -0.180 0.000 2.289 89 N HA -0.096 4.645 4.740 0.001 0.000 0.184 89 N C 1.769 177.169 175.510 -0.182 0.000 1.016 89 N CA 0.257 53.217 53.050 -0.151 0.000 0.872 89 N CB -0.072 38.341 38.487 -0.123 0.000 0.973 89 N HN 0.217 nan 8.380 nan 0.000 0.433 90 I N 0.474 120.852 120.570 -0.321 0.000 2.315 90 I HA -0.159 4.012 4.170 0.001 0.000 0.248 90 I C 2.102 178.147 176.117 -0.121 0.000 1.117 90 I CA 0.659 61.806 61.300 -0.255 0.000 1.404 90 I CB -0.930 36.835 38.000 -0.392 0.000 1.071 90 I HN -0.092 nan 8.210 nan 0.000 0.419 91 V N 1.174 121.019 119.914 -0.116 0.000 2.343 91 V HA -0.287 3.834 4.120 0.001 0.000 0.247 91 V C 2.578 178.652 176.094 -0.034 0.000 1.051 91 V CA 1.947 64.211 62.300 -0.060 0.000 1.036 91 V CB -0.718 31.070 31.823 -0.058 0.000 0.654 91 V HN 0.420 nan 8.190 nan 0.000 0.451 92 K N -0.421 119.956 120.400 -0.038 0.000 2.217 92 K HA -0.146 4.175 4.320 0.001 0.000 0.202 92 K C 2.059 178.667 176.600 0.013 0.000 1.051 92 K CA 1.060 57.340 56.287 -0.012 0.000 0.952 92 K CB -0.068 32.423 32.500 -0.015 0.000 0.736 92 K HN 0.354 nan 8.250 nan 0.000 0.453 93 L N 0.702 121.937 121.223 0.019 0.000 2.072 93 L HA -0.049 4.291 4.340 0.001 0.000 0.205 93 L C 1.945 178.853 176.870 0.064 0.000 1.079 93 L CA 1.609 56.490 54.840 0.067 0.000 0.752 93 L CB -0.475 41.645 42.059 0.101 0.000 0.906 93 L HN 0.047 nan 8.230 nan 0.000 0.436 94 S N -0.027 115.696 115.700 0.039 0.000 2.370 94 S HA -0.211 4.260 4.470 0.001 0.000 0.226 94 S C 2.107 176.729 174.600 0.037 0.000 1.033 94 S CA 1.234 59.457 58.200 0.039 0.000 1.011 94 S CB -0.672 62.539 63.200 0.019 0.000 0.852 94 S HN 0.660 nan 8.310 nan 0.000 0.457 95 A N 1.550 124.385 122.820 0.026 0.000 1.902 95 A HA 0.063 4.383 4.320 0.001 0.000 0.217 95 A C 2.367 179.972 177.584 0.035 0.000 1.181 95 A CA 1.803 53.855 52.037 0.025 0.000 0.623 95 A CB -1.119 17.889 19.000 0.014 0.000 0.818 95 A HN 0.528 nan 8.150 nan 0.000 0.443 96 A N -0.191 122.654 122.820 0.041 0.000 1.877 96 A HA 0.163 4.484 4.320 0.001 0.000 0.216 96 A C 2.521 180.146 177.584 0.069 0.000 1.186 96 A CA 2.153 54.218 52.037 0.046 0.000 0.620 96 A CB -1.044 17.983 19.000 0.045 0.000 0.822 96 A HN 1.067 nan 8.150 nan 0.000 0.443 97 A N -0.072 122.797 122.820 0.083 0.000 1.902 97 A HA -0.161 4.160 4.320 0.001 0.000 0.217 97 A C 1.729 179.370 177.584 0.094 0.000 1.181 97 A CA 1.872 53.976 52.037 0.112 0.000 0.623 97 A CB -0.575 18.491 19.000 0.110 0.000 0.818 97 A HN 0.440 nan 8.150 nan 0.000 0.443 98 D N 0.010 120.449 120.400 0.065 0.000 2.219 98 D HA 0.011 4.652 4.640 0.001 0.000 0.205 98 D C 2.007 178.336 176.300 0.048 0.000 0.970 98 D CA 1.306 55.335 54.000 0.048 0.000 0.851 98 D CB -0.266 40.554 40.800 0.035 0.000 0.943 98 D HN 0.442 nan 8.370 nan 0.000 0.488 99 A N -0.070 122.783 122.820 0.055 0.000 2.119 99 A HA 0.317 4.638 4.320 0.001 0.000 0.216 99 A C 1.818 179.446 177.584 0.074 0.000 1.152 99 A CA 1.184 53.252 52.037 0.052 0.000 0.708 99 A CB -0.357 18.669 19.000 0.043 0.000 0.805 99 A HN 0.246 nan 8.150 nan 0.000 0.460 100 G N -0.354 108.515 108.800 0.116 0.000 2.221 100 G HA2 -0.233 3.728 3.960 0.001 0.000 0.265 100 G HA3 -0.233 3.728 3.960 0.001 0.000 0.265 100 G C -0.227 174.822 174.900 0.247 0.000 1.041 100 G CA 0.423 45.637 45.100 0.191 0.000 0.807 100 G HN 0.600 nan 8.290 nan 0.000 0.502 101 D N -0.108 120.381 120.400 0.148 0.000 2.441 101 D HA 0.403 5.044 4.640 0.001 0.000 0.231 101 D C 1.415 177.661 176.300 -0.090 0.000 1.073 101 D CA -0.784 53.247 54.000 0.053 0.000 0.850 101 D CB 1.092 41.908 40.800 0.028 0.000 1.062 101 D HN 0.013 nan 8.370 nan 0.000 0.524 102 L N 4.465 125.543 121.223 -0.242 0.000 2.046 102 L HA -0.110 4.231 4.340 0.001 0.000 0.208 102 L C 1.481 178.204 176.870 -0.246 0.000 1.077 102 L CA 1.857 56.397 54.840 -0.499 0.000 0.747 102 L CB -0.264 41.459 42.059 -0.561 0.000 0.896 102 L HN 0.407 nan 8.230 nan 0.000 0.432 103 D N -0.279 120.041 120.400 -0.134 0.000 2.104 103 D HA -0.216 4.425 4.640 0.001 0.000 0.194 103 D C 2.088 178.356 176.300 -0.053 0.000 0.994 103 D CA 1.525 55.478 54.000 -0.078 0.000 0.830 103 D CB 0.012 40.786 40.800 -0.044 0.000 0.959 103 D HN 0.419 nan 8.370 nan 0.000 0.452 104 K N 0.242 120.618 120.400 -0.041 0.000 2.097 104 K HA -0.101 4.220 4.320 0.001 0.000 0.205 104 K C 2.153 178.749 176.600 -0.006 0.000 1.050 104 K CA 0.259 56.538 56.287 -0.012 0.000 0.938 104 K CB -0.131 32.370 32.500 0.001 0.000 0.718 104 K HN 0.002 nan 8.250 nan 0.000 0.442 105 L N 1.627 122.823 121.223 -0.045 0.000 2.017 105 L HA -0.184 4.157 4.340 0.001 0.000 0.208 105 L C 2.198 179.072 176.870 0.006 0.000 1.073 105 L CA 1.637 56.459 54.840 -0.030 0.000 0.745 105 L CB -0.166 41.807 42.059 -0.143 0.000 0.894 105 L HN 0.043 nan 8.230 nan 0.000 0.432 106 R N -0.774 119.693 120.500 -0.055 0.000 2.073 106 R HA -0.135 4.206 4.340 0.001 0.000 0.234 106 R C 2.232 178.584 176.300 0.087 0.000 1.134 106 R CA 1.335 57.423 56.100 -0.020 0.000 0.952 106 R CB -0.695 29.565 30.300 -0.066 0.000 0.850 106 R HN 0.534 nan 8.270 nan 0.000 0.433 107 A N 1.268 124.120 122.820 0.054 0.000 1.877 107 A HA -0.109 4.212 4.320 0.001 0.000 0.216 107 A C 2.381 180.025 177.584 0.099 0.000 1.186 107 A CA 1.727 53.803 52.037 0.066 0.000 0.620 107 A CB -0.657 18.363 19.000 0.034 0.000 0.822 107 A HN 0.401 nan 8.150 nan 0.000 0.443 108 A N -1.470 121.412 122.820 0.102 0.000 1.933 108 A HA -0.034 4.287 4.320 0.001 0.000 0.218 108 A C 2.050 179.745 177.584 0.187 0.000 1.175 108 A CA 1.528 53.632 52.037 0.111 0.000 0.628 108 A CB -0.692 18.363 19.000 0.090 0.000 0.814 108 A HN 0.666 nan 8.150 nan 0.000 0.444 109 F N 1.076 121.082 119.950 0.093 0.000 2.134 109 F HA -0.021 4.507 4.527 0.001 0.000 0.299 109 F C 2.308 178.249 175.800 0.237 0.000 1.097 109 F CA 1.558 59.669 58.000 0.185 0.000 1.264 109 F CB -0.566 38.459 39.000 0.042 0.000 1.001 109 F HN 0.218 nan 8.300 nan 0.000 0.479 110 G N -0.218 108.762 108.800 0.299 0.000 2.418 110 G HA2 -0.283 3.678 3.960 0.001 0.000 0.217 110 G HA3 -0.283 3.678 3.960 0.001 0.000 0.217 110 G C 1.297 176.246 174.900 0.081 0.000 1.158 110 G CA 1.124 46.334 45.100 0.182 0.000 0.771 110 G HN 0.323 nan 8.290 nan 0.000 0.545 111 D N 0.227 120.669 120.400 0.068 0.000 2.104 111 D HA -0.099 4.542 4.640 0.001 0.000 0.194 111 D C 2.787 179.083 176.300 -0.006 0.000 0.994 111 D CA 0.849 54.864 54.000 0.025 0.000 0.830 111 D CB -0.595 40.217 40.800 0.020 0.000 0.959 111 D HN 0.193 nan 8.370 nan 0.000 0.452 112 V N 0.884 120.788 119.914 -0.017 0.000 2.287 112 V HA -0.182 3.938 4.120 0.001 0.000 0.248 112 V C 2.536 178.512 176.094 -0.197 0.000 1.053 112 V CA 2.112 64.355 62.300 -0.094 0.000 1.027 112 V CB -1.092 30.661 31.823 -0.116 0.000 0.646 112 V HN 0.275 nan 8.190 nan 0.000 0.447 113 G N -0.535 108.150 108.800 -0.193 0.000 2.422 113 G HA2 -0.208 3.753 3.960 0.001 0.000 0.218 113 G HA3 -0.208 3.753 3.960 0.001 0.000 0.218 113 G C 1.755 176.597 174.900 -0.098 0.000 1.146 113 G CA 1.047 46.038 45.100 -0.181 0.000 0.769 113 G HN 0.621 nan 8.290 nan 0.000 0.547 114 A N 0.717 123.512 122.820 -0.043 0.000 1.933 114 A HA 0.025 4.346 4.320 0.001 0.000 0.218 114 A C 2.696 180.257 177.584 -0.038 0.000 1.175 114 A CA 2.221 54.241 52.037 -0.028 0.000 0.628 114 A CB -0.526 18.470 19.000 -0.008 0.000 0.814 114 A HN 0.309 nan 8.150 nan 0.000 0.444 115 S N -0.801 114.881 115.700 -0.030 0.000 2.383 115 S HA -0.171 4.300 4.470 0.001 0.000 0.227 115 S C 1.949 176.505 174.600 -0.072 0.000 1.026 115 S CA 1.274 59.469 58.200 -0.009 0.000 0.981 115 S CB -0.679 62.581 63.200 0.101 0.000 0.818 115 S HN 0.745 nan 8.310 nan 0.000 0.472 116 C N 1.799 121.016 119.300 -0.139 0.000 2.413 116 C HA -0.081 4.380 4.460 0.001 0.000 0.277 116 C C 2.673 177.595 174.990 -0.113 0.000 1.228 116 C CA 0.841 59.716 59.018 -0.239 0.000 1.731 116 C CB -1.003 26.561 27.740 -0.293 0.000 2.042 116 C HN 0.616 nan 8.230 nan 0.000 0.468 117 K N 1.218 121.565 120.400 -0.088 0.000 2.097 117 K HA -0.116 4.204 4.320 0.001 0.000 0.206 117 K C 2.156 178.768 176.600 0.021 0.000 1.049 117 K CA 1.494 57.754 56.287 -0.044 0.000 0.933 117 K CB -0.311 32.154 32.500 -0.059 0.000 0.717 117 K HN 0.411 nan 8.250 nan 0.000 0.442 118 A N 0.849 123.660 122.820 -0.015 0.000 1.908 118 A HA -0.224 4.097 4.320 0.001 0.000 0.218 118 A C 2.466 180.046 177.584 -0.006 0.000 1.181 118 A CA 1.785 53.812 52.037 -0.016 0.000 0.627 118 A CB -1.249 17.730 19.000 -0.034 0.000 0.818 118 A HN 0.636 nan 8.150 nan 0.000 0.445 119 C N -1.314 117.978 119.300 -0.013 0.000 2.466 119 C HA -0.078 4.383 4.460 0.001 0.000 0.278 119 C C 2.639 177.694 174.990 0.108 0.000 1.288 119 C CA 1.227 60.269 59.018 0.040 0.000 1.722 119 C CB -1.329 26.343 27.740 -0.114 0.000 2.017 119 C HN 0.762 nan 8.230 nan 0.000 0.488 120 H N 0.564 119.629 119.070 -0.007 0.000 2.289 120 H HA -0.171 4.385 4.556 0.001 0.000 0.294 120 H C 1.551 176.878 175.328 -0.002 0.000 1.095 120 H CA 2.597 58.653 56.048 0.013 0.000 1.256 120 H CB -0.529 29.227 29.762 -0.010 0.000 1.359 120 H HN 0.455 nan 8.280 nan 0.000 0.487 121 D N 0.111 120.567 120.400 0.094 0.000 2.178 121 D HA -0.033 4.608 4.640 0.001 0.000 0.202 121 D C 2.147 178.366 176.300 -0.134 0.000 0.974 121 D CA 1.182 55.187 54.000 0.010 0.000 0.841 121 D CB -0.303 40.529 40.800 0.054 0.000 0.953 121 D HN 0.521 nan 8.370 nan 0.000 0.478 122 A N -0.880 121.814 122.820 -0.211 0.000 1.984 122 A HA -0.021 4.300 4.320 0.001 0.000 0.214 122 A C 1.094 178.309 177.584 -0.615 0.000 1.173 122 A CA 0.720 52.460 52.037 -0.496 0.000 0.673 122 A CB -0.118 18.420 19.000 -0.770 0.000 0.830 122 A HN 0.209 nan 8.150 nan 0.000 0.453 123 Y N -1.500 118.786 120.300 -0.023 0.000 2.499 123 Y HA 0.347 4.898 4.550 0.001 0.000 0.253 123 Y C 0.802 176.689 175.900 -0.021 0.000 1.105 123 Y CA -0.620 57.478 58.100 -0.002 0.000 1.240 123 Y CB 0.384 38.899 38.460 0.092 0.000 1.289 123 Y HN 0.156 nan 8.280 nan 0.000 0.534 124 R N 1.875 122.383 120.500 0.013 0.000 2.368 124 R HA 0.309 4.650 4.340 0.001 0.000 0.302 124 R C -0.397 175.851 176.300 -0.087 0.000 1.002 124 R CA -0.535 55.539 56.100 -0.043 0.000 0.929 124 R CB 0.702 30.902 30.300 -0.166 0.000 1.073 124 R HN -0.031 nan 8.270 nan 0.000 0.464 125 K N 1.907 122.299 120.400 -0.014 0.000 2.382 125 K HA 0.020 4.341 4.320 0.001 0.000 0.275 125 K C -0.204 176.372 176.600 -0.041 0.000 1.009 125 K CA 0.034 56.313 56.287 -0.013 0.000 0.970 125 K CB 0.775 33.290 32.500 0.024 0.000 0.934 125 K HN 0.282 nan 8.250 nan 0.000 0.479 126 K N 2.024 122.404 120.400 -0.033 0.000 2.382 126 K HA 0.131 4.452 4.320 0.001 0.000 0.275 126 K C 0.576 177.180 176.600 0.007 0.000 1.009 126 K CA -0.147 56.130 56.287 -0.016 0.000 0.970 126 K CB 0.892 33.386 32.500 -0.009 0.000 0.934 126 K HN 0.655 nan 8.250 nan 0.000 0.479 127 K N 0.000 120.413 120.400 0.022 0.000 2.780 127 K HA 0.000 4.321 4.320 0.001 0.000 0.191 127 K CA 0.000 56.303 56.287 0.027 0.000 0.838 127 K CB 0.000 32.524 32.500 0.040 0.000 1.064 127 K HN 0.000 nan 8.250 nan 0.000 0.543