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 2tsb_1_C DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.580 177.584 -0.007 0.000 1.274 1 A CA 0.000 52.052 52.037 0.026 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 2 E N -0.209 119.996 120.200 0.010 0.000 3.143 2 E HA -0.233 4.113 4.350 -0.005 0.000 0.257 2 E C -0.247 176.369 176.600 0.027 0.000 1.397 2 E CA 1.469 57.861 56.400 -0.014 0.000 1.881 2 E CB -1.151 28.509 29.700 -0.067 0.000 2.023 2 E HN 1.344 nan 8.360 nan 0.000 0.533 3 c N 1.838 120.386 118.600 -0.086 0.000 2.913 3 c HA 0.519 5.086 4.570 -0.005 0.000 0.246 3 c C -0.256 173.371 174.090 -0.772 0.000 1.857 3 c CA 0.313 56.578 56.329 -0.108 0.000 1.690 3 c CB -1.348 41.150 42.510 -0.019 0.000 3.235 3 c HN 0.528 nan 8.230 nan 0.000 0.475 4 S N -0.764 114.388 115.700 -0.913 0.000 2.565 4 S HA 0.816 5.283 4.470 -0.005 0.000 0.269 4 S C -1.497 172.660 174.600 -0.738 0.000 1.153 4 S CA -0.622 56.945 58.200 -1.056 0.000 0.835 4 S CB 1.871 64.722 63.200 -0.583 0.000 1.122 4 S HN 0.294 nan 8.310 nan 0.000 0.462 5 V N 0.705 120.236 119.914 -0.639 0.000 3.012 5 V HA 0.588 4.704 4.120 -0.005 0.000 0.307 5 V C -2.059 173.830 176.094 -0.341 0.000 1.166 5 V CA -0.614 61.474 62.300 -0.353 0.000 0.974 5 V CB 2.237 33.949 31.823 -0.184 0.000 1.040 5 V HN 1.050 nan 8.190 nan 0.000 0.428 6 D N 5.527 125.784 120.400 -0.238 0.000 2.233 6 D HA 0.620 5.257 4.640 -0.005 0.000 0.240 6 D C -0.402 175.781 176.300 -0.195 0.000 1.074 6 D CA 0.258 54.134 54.000 -0.207 0.000 0.838 6 D CB 1.770 42.488 40.800 -0.138 0.000 1.124 6 D HN 0.480 nan 8.370 nan 0.000 0.475 7 I N 1.313 121.750 120.570 -0.222 0.000 2.785 7 I HA 0.293 4.459 4.170 -0.005 0.000 0.302 7 I C -0.428 175.627 176.117 -0.104 0.000 1.069 7 I CA -0.837 60.337 61.300 -0.211 0.000 1.045 7 I CB 2.208 39.966 38.000 -0.403 0.000 1.236 7 I HN 0.041 nan 8.210 nan 0.000 0.429 8 Q N 2.243 122.030 119.800 -0.022 0.000 2.347 8 Q HA 0.586 4.923 4.340 -0.005 0.000 0.271 8 Q C -0.554 175.531 176.000 0.141 0.000 1.064 8 Q CA -0.702 55.137 55.803 0.059 0.000 0.800 8 Q CB 2.802 31.573 28.738 0.055 0.000 1.304 8 Q HN 0.809 nan 8.270 nan 0.000 0.438 9 G N 1.662 110.516 108.800 0.089 0.000 2.416 9 G HA2 0.538 4.494 3.960 -0.005 0.000 0.324 9 G HA3 0.538 4.494 3.960 -0.005 0.000 0.324 9 G C -0.752 173.981 174.900 -0.278 0.000 1.194 9 G CA -0.366 44.585 45.100 -0.248 0.000 0.922 9 G HN 0.639 nan 8.290 nan 0.000 0.467 10 N N 0.031 118.599 118.700 -0.219 0.000 3.002 10 N HA 0.311 5.048 4.740 -0.005 0.000 0.331 10 N C 0.064 175.617 175.510 0.073 0.000 1.384 10 N CA -0.935 52.081 53.050 -0.057 0.000 0.780 10 N CB 0.773 39.274 38.487 0.023 0.000 1.492 10 N HN 0.134 nan 8.380 nan 0.000 0.608 11 D N -1.079 119.397 120.400 0.126 0.000 2.371 11 D HA -0.027 4.609 4.640 -0.005 0.000 0.221 11 D C 0.431 176.746 176.300 0.026 0.000 0.986 11 D CA 0.982 55.054 54.000 0.120 0.000 0.899 11 D CB 0.005 40.880 40.800 0.125 0.000 0.902 11 D HN 0.510 nan 8.370 nan 0.000 0.530 12 Q N -0.619 119.177 119.800 -0.006 0.000 2.282 12 Q HA 0.293 4.630 4.340 -0.005 0.000 0.206 12 Q C 0.665 176.592 176.000 -0.122 0.000 0.878 12 Q CA -0.155 55.617 55.803 -0.050 0.000 0.944 12 Q CB 0.457 29.175 28.738 -0.032 0.000 1.100 12 Q HN 0.061 nan 8.270 nan 0.000 0.509 13 M N 0.116 119.627 119.600 -0.148 0.000 2.879 13 M HA -0.271 4.205 4.480 -0.005 0.000 0.218 13 M C -1.612 174.475 176.300 -0.354 0.000 0.518 13 M CA 0.547 55.659 55.300 -0.313 0.000 0.751 13 M CB -0.786 31.508 32.600 -0.510 0.000 2.742 13 M HN 0.180 nan 8.290 nan 0.000 0.557 14 Q N 0.143 119.768 119.800 -0.292 0.000 2.413 14 Q HA 0.663 5.000 4.340 -0.005 0.000 0.276 14 Q C -1.120 174.787 176.000 -0.156 0.000 1.099 14 Q CA -0.771 54.896 55.803 -0.226 0.000 0.814 14 Q CB 1.822 30.509 28.738 -0.087 0.000 1.379 14 Q HN 0.257 nan 8.270 nan 0.000 0.436 15 F N 1.735 121.657 119.950 -0.046 0.000 2.403 15 F HA 0.172 4.696 4.527 -0.006 0.000 0.326 15 F C 1.457 177.282 175.800 0.041 0.000 1.081 15 F CA -1.217 56.790 58.000 0.012 0.000 1.041 15 F CB 0.732 39.842 39.000 0.183 0.000 1.234 15 F HN 0.571 nan 8.300 nan 0.000 0.503 16 N N -0.640 118.201 118.700 0.235 0.000 2.515 16 N HA -0.064 4.672 4.740 -0.005 0.000 0.185 16 N C 0.107 175.705 175.510 0.146 0.000 1.109 16 N CA 0.450 53.581 53.050 0.136 0.000 0.903 16 N CB 0.063 38.595 38.487 0.075 0.000 0.969 16 N HN 0.498 nan 8.380 nan 0.000 0.450 17 T N -0.792 113.894 114.554 0.219 0.000 2.956 17 T HA 0.430 4.777 4.350 -0.005 0.000 0.312 17 T C -0.993 173.972 174.700 0.442 0.000 1.151 17 T CA -0.748 61.496 62.100 0.239 0.000 1.024 17 T CB 0.912 69.865 68.868 0.143 0.000 1.140 17 T HN 0.088 nan 8.240 nan 0.000 0.473 18 N N 1.603 120.520 118.700 0.363 0.000 2.170 18 N HA 0.532 5.268 4.740 -0.005 0.000 0.222 18 N C -0.614 175.079 175.510 0.304 0.000 1.218 18 N CA -0.299 52.949 53.050 0.330 0.000 0.889 18 N CB 1.427 40.010 38.487 0.159 0.000 1.083 18 N HN 0.694 nan 8.380 nan 0.000 0.520 19 A N 0.877 123.917 122.820 0.367 0.000 2.437 19 A HA 0.682 4.999 4.320 -0.005 0.000 0.293 19 A C -1.215 176.564 177.584 0.325 0.000 1.038 19 A CA -0.476 51.747 52.037 0.310 0.000 0.708 19 A CB 1.023 20.131 19.000 0.180 0.000 1.251 19 A HN 0.067 nan 8.150 nan 0.000 0.409 20 I N 1.103 121.889 120.570 0.359 0.000 2.785 20 I HA 0.616 4.783 4.170 -0.005 0.000 0.302 20 I C -0.501 175.713 176.117 0.161 0.000 1.069 20 I CA -0.696 60.752 61.300 0.246 0.000 1.045 20 I CB 2.885 41.041 38.000 0.259 0.000 1.236 20 I HN 0.572 nan 8.210 nan 0.000 0.429 21 T N 3.600 118.203 114.554 0.080 0.000 2.881 21 T HA 0.418 4.765 4.350 -0.005 0.000 0.291 21 T C -0.496 174.126 174.700 -0.131 0.000 0.990 21 T CA -0.493 61.613 62.100 0.011 0.000 0.976 21 T CB 1.801 70.694 68.868 0.041 0.000 0.970 21 T HN 0.183 nan 8.240 nan 0.000 0.438 22 V N 2.837 122.605 119.914 -0.243 0.000 2.407 22 V HA 0.314 4.431 4.120 -0.005 0.000 0.278 22 V C 0.237 176.226 176.094 -0.174 0.000 1.037 22 V CA -0.769 61.261 62.300 -0.450 0.000 0.900 22 V CB 1.353 32.819 31.823 -0.594 0.000 0.983 22 V HN 0.816 nan 8.190 nan 0.000 0.459 23 D N 3.586 123.927 120.400 -0.099 0.000 2.348 23 D HA 0.157 4.793 4.640 -0.005 0.000 0.253 23 D C 1.141 177.428 176.300 -0.022 0.000 1.161 23 D CA 0.008 53.994 54.000 -0.024 0.000 0.876 23 D CB 1.158 41.969 40.800 0.019 0.000 1.160 23 D HN 0.467 nan 8.370 nan 0.000 0.459 24 K N 1.026 121.421 120.400 -0.008 0.000 2.286 24 K HA -0.129 4.188 4.320 -0.005 0.000 0.203 24 K C 1.486 178.090 176.600 0.007 0.000 1.045 24 K CA 1.249 57.537 56.287 0.002 0.000 0.935 24 K CB -0.009 32.498 32.500 0.011 0.000 0.737 24 K HN 0.432 nan 8.250 nan 0.000 0.460 25 S N -0.259 115.447 115.700 0.010 0.000 2.660 25 S HA 0.020 4.487 4.470 -0.005 0.000 0.223 25 S C 0.562 175.171 174.600 0.014 0.000 0.963 25 S CA -0.297 57.910 58.200 0.012 0.000 0.932 25 S CB -0.494 62.713 63.200 0.011 0.000 0.775 25 S HN 0.122 nan 8.310 nan 0.000 0.531 26 c N 2.555 121.165 118.600 0.018 0.000 2.307 26 c HA 0.422 4.989 4.570 -0.005 0.000 0.340 26 c C 1.664 175.763 174.090 0.014 0.000 1.275 26 c CA -0.848 55.498 56.329 0.028 0.000 1.811 26 c CB 0.821 43.375 42.510 0.073 0.000 2.372 26 c HN 0.552 nan 8.230 nan 0.000 0.531 27 K N 1.362 121.765 120.400 0.005 0.000 2.044 27 K HA -0.023 4.294 4.320 -0.005 0.000 0.204 27 K C 0.602 177.200 176.600 -0.004 0.000 1.049 27 K CA 1.115 57.404 56.287 0.004 0.000 0.945 27 K CB 0.144 32.644 32.500 -0.001 0.000 0.724 27 K HN 0.690 nan 8.250 nan 0.000 0.440 28 Q N -1.078 118.704 119.800 -0.030 0.000 2.445 28 Q HA 0.445 4.782 4.340 -0.005 0.000 0.281 28 Q C -1.594 174.340 176.000 -0.110 0.000 1.101 28 Q CA -0.832 54.919 55.803 -0.087 0.000 0.833 28 Q CB 2.061 30.746 28.738 -0.088 0.000 1.416 28 Q HN -0.047 nan 8.270 nan 0.000 0.451 29 F N -0.039 119.550 119.950 -0.603 0.000 2.569 29 F HA 0.452 4.976 4.527 -0.005 0.000 0.312 29 F C -1.012 174.409 175.800 -0.632 0.000 1.109 29 F CA -0.344 57.259 58.000 -0.661 0.000 0.919 29 F CB 2.170 40.600 39.000 -0.950 0.000 1.211 29 F HN 0.323 nan 8.300 nan 0.000 0.446 30 T N 4.929 119.011 114.554 -0.786 0.000 2.771 30 T HA 0.538 4.884 4.350 -0.005 0.000 0.281 30 T C -0.902 173.392 174.700 -0.678 0.000 0.982 30 T CA -0.554 61.198 62.100 -0.580 0.000 0.978 30 T CB 1.387 69.999 68.868 -0.426 0.000 0.930 30 T HN 0.287 nan 8.240 nan 0.000 0.447 31 V N 5.037 124.614 119.914 -0.562 0.000 2.328 31 V HA 0.335 4.452 4.120 -0.005 0.000 0.278 31 V C -0.125 175.670 176.094 -0.498 0.000 1.021 31 V CA -1.058 60.830 62.300 -0.688 0.000 0.838 31 V CB 0.635 31.747 31.823 -1.184 0.000 0.999 31 V HN 0.756 nan 8.190 nan 0.000 0.447 32 N N 4.656 123.112 118.700 -0.406 0.000 2.426 32 N HA 0.480 5.216 4.740 -0.005 0.000 0.257 32 N C -0.779 174.584 175.510 -0.245 0.000 1.002 32 N CA -0.375 52.513 53.050 -0.270 0.000 0.942 32 N CB 2.262 40.618 38.487 -0.218 0.000 1.112 32 N HN 0.505 nan 8.380 nan 0.000 0.499 33 L N 1.848 122.968 121.223 -0.172 0.000 2.325 33 L HA 0.602 4.939 4.340 -0.005 0.000 0.278 33 L C 0.021 176.891 176.870 0.000 0.000 1.023 33 L CA -0.185 54.602 54.840 -0.088 0.000 0.811 33 L CB 1.360 43.408 42.059 -0.019 0.000 1.249 33 L HN 0.669 nan 8.230 nan 0.000 0.431 34 S N 1.891 117.621 115.700 0.051 0.000 2.638 34 S HA 0.541 5.008 4.470 -0.005 0.000 0.274 34 S C -1.175 173.552 174.600 0.211 0.000 1.157 34 S CA -0.705 57.559 58.200 0.106 0.000 0.826 34 S CB 1.286 64.520 63.200 0.057 0.000 1.139 34 S HN 0.830 nan 8.310 nan 0.000 0.474 35 H N 1.280 120.417 119.070 0.112 0.000 3.036 35 H HA 0.435 4.987 4.556 -0.005 0.000 0.295 35 H C -2.242 173.151 175.328 0.108 0.000 1.124 35 H CA -2.243 53.904 56.048 0.166 0.000 1.507 35 H CB 1.795 31.671 29.762 0.190 0.000 1.591 35 H HN 0.463 nan 8.280 nan 0.000 0.510 36 P HA 0.014 nan 4.420 nan 0.000 0.239 36 P C 0.914 178.350 177.300 0.227 0.000 1.184 36 P CA 0.425 63.649 63.100 0.207 0.000 0.760 36 P CB 0.427 32.201 31.700 0.124 0.000 0.884 37 G N 1.122 110.170 108.800 0.413 0.000 2.873 37 G HA2 0.027 3.984 3.960 -0.005 0.000 0.170 37 G HA3 0.027 3.984 3.960 -0.005 0.000 0.170 37 G C 0.603 175.546 174.900 0.072 0.000 1.608 37 G CA -0.026 45.210 45.100 0.226 0.000 1.084 37 G HN 0.140 nan 8.290 nan 0.000 0.563 38 N N -2.020 116.705 118.700 0.041 0.000 2.129 38 N HA 0.235 4.972 4.740 -0.005 0.000 0.222 38 N C 0.090 175.577 175.510 -0.038 0.000 1.303 38 N CA -0.272 52.773 53.050 -0.008 0.000 0.897 38 N CB 0.658 39.153 38.487 0.013 0.000 1.093 38 N HN 0.157 nan 8.380 nan 0.000 0.501 39 L N 2.212 123.416 121.223 -0.031 0.000 2.418 39 L HA 0.426 4.763 4.340 -0.005 0.000 0.265 39 L C -1.973 174.824 176.870 -0.121 0.000 1.143 39 L CA -1.769 53.047 54.840 -0.039 0.000 0.809 39 L CB 0.383 42.452 42.059 0.017 0.000 1.124 39 L HN -0.086 nan 8.230 nan 0.000 0.456 40 P HA 0.075 nan 4.420 nan 0.000 0.274 40 P C -0.842 176.439 177.300 -0.032 0.000 1.246 40 P CA -0.575 62.495 63.100 -0.051 0.000 0.795 40 P CB 0.543 32.240 31.700 -0.004 0.000 1.006 41 K N 0.317 120.718 120.400 0.003 0.000 2.505 41 K HA -0.020 4.297 4.320 -0.005 0.000 0.192 41 K C 0.836 177.542 176.600 0.178 0.000 1.025 41 K CA 0.805 57.131 56.287 0.065 0.000 1.086 41 K CB -0.791 31.762 32.500 0.087 0.000 0.840 41 K HN 0.329 nan 8.250 nan 0.000 0.514 42 N N -0.811 117.982 118.700 0.156 0.000 2.282 42 N HA -0.019 4.718 4.740 -0.005 0.000 0.185 42 N C 0.951 176.636 175.510 0.293 0.000 1.099 42 N CA -0.141 53.045 53.050 0.228 0.000 0.878 42 N CB 0.644 39.207 38.487 0.127 0.000 0.993 42 N HN 0.012 nan 8.380 nan 0.000 0.481 43 V N -0.465 119.558 119.914 0.182 0.000 2.743 43 V HA 0.324 4.441 4.120 -0.005 0.000 0.237 43 V C 0.252 176.325 176.094 -0.035 0.000 1.113 43 V CA 0.652 63.033 62.300 0.136 0.000 1.141 43 V CB 0.249 32.112 31.823 0.066 0.000 0.873 43 V HN 0.356 nan 8.190 nan 0.000 0.486 44 M N 1.003 120.504 119.600 -0.164 0.000 3.053 44 M HA 0.559 5.035 4.480 -0.005 0.000 0.293 44 M C -0.087 175.941 176.300 -0.453 0.000 1.470 44 M CA -0.430 54.662 55.300 -0.347 0.000 0.582 44 M CB 0.347 32.896 32.600 -0.085 0.000 1.435 44 M HN 0.152 nan 8.290 nan 0.000 0.451 45 G N 0.774 109.199 108.800 -0.625 0.000 2.448 45 G HA2 0.577 4.534 3.960 -0.005 0.000 0.285 45 G HA3 0.577 4.534 3.960 -0.005 0.000 0.285 45 G C -1.052 173.682 174.900 -0.276 0.000 1.176 45 G CA -0.203 44.772 45.100 -0.209 0.000 0.852 45 G HN 0.616 nan 8.290 nan 0.000 0.530 46 H N 0.331 119.532 119.070 0.217 0.000 2.771 46 H HA 0.352 4.905 4.556 -0.006 0.000 0.361 46 H C -0.382 175.142 175.328 0.327 0.000 1.108 46 H CA -0.842 55.360 56.048 0.257 0.000 1.201 46 H CB 2.278 32.184 29.762 0.241 0.000 1.681 46 H HN 0.695 nan 8.280 nan 0.000 0.534 47 N N 0.509 119.504 118.700 0.491 0.000 2.577 47 N HA 0.251 4.988 4.740 -0.005 0.000 0.285 47 N C -1.430 174.391 175.510 0.518 0.000 1.309 47 N CA -0.991 52.315 53.050 0.426 0.000 0.798 47 N CB 1.716 40.410 38.487 0.345 0.000 1.463 47 N HN 0.596 nan 8.380 nan 0.000 0.518 48 W N 1.048 122.469 121.300 0.203 0.000 2.393 48 W HA 0.638 5.296 4.660 -0.004 0.000 0.315 48 W C -1.800 174.742 176.519 0.037 0.000 1.009 48 W CA -0.634 56.786 57.345 0.125 0.000 1.313 48 W CB 0.911 30.355 29.460 -0.026 0.000 1.269 48 W HN 0.318 nan 8.180 nan 0.000 0.420 49 V N 7.649 127.343 119.914 -0.367 0.000 2.435 49 V HA 0.398 4.514 4.120 -0.005 0.000 0.290 49 V C -0.614 174.840 176.094 -1.067 0.000 1.030 49 V CA -0.968 60.963 62.300 -0.615 0.000 0.881 49 V CB 1.324 32.740 31.823 -0.677 0.000 0.983 49 V HN 0.373 nan 8.190 nan 0.000 0.445 50 L N 5.718 126.526 121.223 -0.691 0.000 2.313 50 L HA 0.844 5.181 4.340 -0.005 0.000 0.283 50 L C 0.050 176.805 176.870 -0.191 0.000 1.013 50 L CA 0.686 55.202 54.840 -0.540 0.000 0.816 50 L CB 1.510 43.256 42.059 -0.522 0.000 1.236 50 L HN 0.869 nan 8.230 nan 0.000 0.419 51 S N 2.101 117.853 115.700 0.086 0.000 2.794 51 S HA 0.787 5.253 4.470 -0.005 0.000 0.299 51 S C -0.247 174.520 174.600 0.278 0.000 1.179 51 S CA -0.009 58.320 58.200 0.216 0.000 0.838 51 S CB 1.180 64.585 63.200 0.341 0.000 1.206 51 S HN 0.897 nan 8.310 nan 0.000 0.523 52 T N -1.421 113.250 114.554 0.195 0.000 2.874 52 T HA 0.667 5.014 4.350 -0.005 0.000 0.281 52 T C 1.605 176.304 174.700 -0.003 0.000 0.994 52 T CA -0.160 61.981 62.100 0.069 0.000 1.015 52 T CB 0.671 69.511 68.868 -0.047 0.000 1.028 52 T HN 1.338 nan 8.240 nan 0.000 0.523 53 A N 1.160 123.926 122.820 -0.091 0.000 1.940 53 A HA 0.143 4.460 4.320 -0.005 0.000 0.219 53 A C 2.615 180.137 177.584 -0.104 0.000 1.176 53 A CA 1.909 53.886 52.037 -0.100 0.000 0.631 53 A CB -1.527 17.402 19.000 -0.117 0.000 0.814 53 A HN 1.276 nan 8.150 nan 0.000 0.446 54 A N -0.679 122.087 122.820 -0.089 0.000 1.969 54 A HA -0.108 4.208 4.320 -0.005 0.000 0.218 54 A C 1.677 179.223 177.584 -0.064 0.000 1.169 54 A CA 1.807 53.800 52.037 -0.074 0.000 0.635 54 A CB -0.328 18.634 19.000 -0.063 0.000 0.810 54 A HN 0.413 nan 8.150 nan 0.000 0.445 55 D N -1.367 119.006 120.400 -0.044 0.000 2.346 55 D HA 0.022 4.659 4.640 -0.005 0.000 0.206 55 D C 1.740 178.007 176.300 -0.056 0.000 1.001 55 D CA 0.631 54.617 54.000 -0.023 0.000 0.871 55 D CB -0.144 40.673 40.800 0.029 0.000 0.943 55 D HN 0.524 nan 8.370 nan 0.000 0.518 56 M N 0.347 119.857 119.600 -0.152 0.000 2.113 56 M HA -0.310 4.167 4.480 -0.005 0.000 0.255 56 M C 1.856 177.921 176.300 -0.393 0.000 1.073 56 M CA 1.655 56.678 55.300 -0.462 0.000 1.091 56 M CB 0.055 32.246 32.600 -0.682 0.000 1.309 56 M HN -0.161 nan 8.290 nan 0.000 0.407 57 Q N -0.118 119.533 119.800 -0.249 0.000 2.135 57 Q HA -0.117 4.220 4.340 -0.005 0.000 0.204 57 Q C 2.105 178.049 176.000 -0.093 0.000 0.981 57 Q CA 1.976 57.680 55.803 -0.166 0.000 0.856 57 Q CB -0.718 27.948 28.738 -0.120 0.000 0.902 57 Q HN 0.809 nan 8.270 nan 0.000 0.425 58 G N -0.097 108.665 108.800 -0.063 0.000 2.414 58 G HA2 -0.176 3.781 3.960 -0.005 0.000 0.215 58 G HA3 -0.176 3.781 3.960 -0.005 0.000 0.215 58 G C 1.598 176.505 174.900 0.011 0.000 1.188 58 G CA 0.946 46.033 45.100 -0.021 0.000 0.783 58 G HN 0.272 nan 8.290 nan 0.000 0.537 59 V N 0.593 120.535 119.914 0.047 0.000 2.380 59 V HA -0.200 3.917 4.120 -0.005 0.000 0.251 59 V C 3.017 179.192 176.094 0.135 0.000 1.063 59 V CA 1.587 63.959 62.300 0.120 0.000 1.055 59 V CB -0.501 31.480 31.823 0.264 0.000 0.657 59 V HN 0.236 nan 8.190 nan 0.000 0.455 60 V N 0.064 120.037 119.914 0.100 0.000 2.270 60 V HA -0.249 3.868 4.120 -0.005 0.000 0.245 60 V C 2.582 178.694 176.094 0.030 0.000 1.043 60 V CA 2.668 65.016 62.300 0.080 0.000 1.014 60 V CB -1.019 30.788 31.823 -0.026 0.000 0.645 60 V HN 0.651 nan 8.190 nan 0.000 0.447 61 T N -0.422 114.131 114.554 -0.001 0.000 2.746 61 T HA -0.188 4.159 4.350 -0.005 0.000 0.267 61 T C 1.577 176.283 174.700 0.010 0.000 1.039 61 T CA 1.685 63.781 62.100 -0.006 0.000 1.142 61 T CB -0.391 68.466 68.868 -0.018 0.000 0.866 61 T HN 0.443 nan 8.240 nan 0.000 0.444 62 D N 1.060 121.471 120.400 0.019 0.000 2.117 62 D HA 0.019 4.656 4.640 -0.005 0.000 0.198 62 D C 2.409 178.732 176.300 0.038 0.000 0.982 62 D CA 1.164 55.178 54.000 0.023 0.000 0.828 62 D CB -0.834 39.979 40.800 0.020 0.000 0.967 62 D HN 0.465 nan 8.370 nan 0.000 0.464 63 G N 1.254 110.089 108.800 0.058 0.000 2.422 63 G HA2 -0.253 3.704 3.960 -0.005 0.000 0.218 63 G HA3 -0.253 3.704 3.960 -0.005 0.000 0.218 63 G C 1.607 176.593 174.900 0.144 0.000 1.146 63 G CA 1.141 46.297 45.100 0.092 0.000 0.769 63 G HN 0.392 nan 8.290 nan 0.000 0.547 64 M N 0.053 119.700 119.600 0.078 0.000 2.476 64 M HA 0.444 4.921 4.480 -0.005 0.000 0.262 64 M C 2.283 178.654 176.300 0.119 0.000 1.079 64 M CA 1.523 56.853 55.300 0.050 0.000 1.104 64 M CB 0.091 32.625 32.600 -0.110 0.000 1.409 64 M HN 0.081 nan 8.290 nan 0.000 0.467 65 A N -0.022 122.843 122.820 0.075 0.000 2.072 65 A HA 0.114 4.431 4.320 -0.005 0.000 0.216 65 A C 2.035 179.641 177.584 0.037 0.000 1.156 65 A CA 1.101 53.165 52.037 0.046 0.000 0.701 65 A CB -0.430 18.583 19.000 0.021 0.000 0.816 65 A HN 0.557 nan 8.150 nan 0.000 0.458 66 S N -0.375 115.351 115.700 0.042 0.000 2.605 66 S HA 0.413 4.880 4.470 -0.005 0.000 0.217 66 S C 1.127 175.665 174.600 -0.104 0.000 0.958 66 S CA 0.421 58.610 58.200 -0.017 0.000 0.919 66 S CB -0.535 62.656 63.200 -0.016 0.000 0.780 66 S HN 1.372 nan 8.310 nan 0.000 0.507 67 G N 1.720 110.452 108.800 -0.114 0.000 2.907 67 G HA2 -0.283 3.674 3.960 -0.005 0.000 0.242 67 G HA3 -0.283 3.674 3.960 -0.005 0.000 0.242 67 G C 0.536 174.871 174.900 -0.941 0.000 1.448 67 G CA 0.012 44.861 45.100 -0.418 0.000 0.911 67 G HN 0.443 nan 8.290 nan 0.000 0.553 68 L N -0.165 120.498 121.223 -0.932 0.000 1.997 68 L HA -0.145 4.192 4.340 -0.005 0.000 0.216 68 L C 2.785 179.443 176.870 -0.353 0.000 1.074 68 L CA 3.068 57.494 54.840 -0.690 0.000 0.763 68 L CB -0.488 41.394 42.059 -0.295 0.000 0.890 68 L HN 0.834 nan 8.230 nan 0.000 0.434 69 D N -0.730 119.531 120.400 -0.231 0.000 2.351 69 D HA -0.242 4.395 4.640 -0.005 0.000 0.216 69 D C 1.227 177.461 176.300 -0.109 0.000 0.968 69 D CA 1.113 55.037 54.000 -0.126 0.000 0.899 69 D CB -0.160 40.587 40.800 -0.088 0.000 0.907 69 D HN 0.415 nan 8.370 nan 0.000 0.514 70 K N 0.231 120.535 120.400 -0.160 0.000 2.537 70 K HA 0.070 4.387 4.320 -0.005 0.000 0.206 70 K C -0.609 175.934 176.600 -0.095 0.000 1.041 70 K CA -0.278 55.948 56.287 -0.102 0.000 1.090 70 K CB 0.715 33.163 32.500 -0.085 0.000 0.833 70 K HN -0.214 nan 8.250 nan 0.000 0.493 71 D N 0.196 120.519 120.400 -0.129 0.000 2.737 71 D HA -0.241 4.396 4.640 -0.005 0.000 0.233 71 D C -0.727 175.598 176.300 0.041 0.000 1.155 71 D CA 0.907 54.888 54.000 -0.032 0.000 0.667 71 D CB -1.321 39.535 40.800 0.094 0.000 1.060 71 D HN 0.321 nan 8.370 nan 0.000 0.427 72 Y N -2.899 117.392 120.300 -0.016 0.000 3.978 72 Y HA -0.278 4.268 4.550 -0.006 0.000 0.219 72 Y C 0.546 176.432 175.900 -0.022 0.000 1.153 72 Y CA 0.612 58.687 58.100 -0.040 0.000 1.718 72 Y CB -1.559 36.865 38.460 -0.060 0.000 1.541 72 Y HN 0.426 nan 8.280 nan 0.000 0.640 73 L N 0.410 121.671 121.223 0.062 0.000 2.409 73 L HA 0.308 4.644 4.340 -0.005 0.000 0.272 73 L C 0.279 177.131 176.870 -0.030 0.000 0.980 73 L CA -1.033 53.800 54.840 -0.012 0.000 0.826 73 L CB 1.896 43.872 42.059 -0.139 0.000 1.268 73 L HN -0.007 nan 8.230 nan 0.000 0.407 74 K N 6.122 126.512 120.400 -0.017 0.000 2.412 74 K HA 0.193 4.509 4.320 -0.005 0.000 0.284 74 K C -2.217 174.365 176.600 -0.029 0.000 1.046 74 K CA -1.080 55.199 56.287 -0.013 0.000 0.999 74 K CB 0.771 33.271 32.500 0.001 0.000 0.941 74 K HN 0.215 nan 8.250 nan 0.000 0.474 75 P HA 0.015 nan 4.420 nan 0.000 0.271 75 P C -0.931 176.369 177.300 -0.000 0.000 1.216 75 P CA 0.209 63.303 63.100 -0.009 0.000 0.776 75 P CB 0.461 32.161 31.700 0.001 0.000 0.881 76 D N -0.680 119.727 120.400 0.010 0.000 2.699 76 D HA -0.152 4.485 4.640 -0.005 0.000 0.239 76 D C -0.195 176.112 176.300 0.012 0.000 1.136 76 D CA 1.194 55.205 54.000 0.019 0.000 0.668 76 D CB -1.047 39.766 40.800 0.021 0.000 1.060 76 D HN 0.500 nan 8.370 nan 0.000 0.429 77 D N -0.377 120.023 120.400 0.001 0.000 2.277 77 D HA 0.218 4.855 4.640 -0.005 0.000 0.249 77 D C 0.765 177.073 176.300 0.014 0.000 1.134 77 D CA -0.183 53.819 54.000 0.003 0.000 0.863 77 D CB 1.082 41.877 40.800 -0.009 0.000 1.143 77 D HN -0.143 nan 8.370 nan 0.000 0.458 78 S N 2.922 118.634 115.700 0.020 0.000 2.603 78 S HA 0.013 4.479 4.470 -0.005 0.000 0.220 78 S C 1.557 176.176 174.600 0.031 0.000 0.967 78 S CA 0.220 58.436 58.200 0.026 0.000 0.920 78 S CB 0.192 63.407 63.200 0.024 0.000 0.773 78 S HN 0.480 nan 8.310 nan 0.000 0.529 79 R N 0.471 120.991 120.500 0.034 0.000 2.223 79 R HA 0.149 4.486 4.340 -0.005 0.000 0.198 79 R C 0.038 176.368 176.300 0.050 0.000 0.984 79 R CA 0.201 56.330 56.100 0.050 0.000 1.018 79 R CB 0.049 30.384 30.300 0.058 0.000 0.945 79 R HN 0.140 nan 8.270 nan 0.000 0.479 80 V N 2.752 122.683 119.914 0.027 0.000 2.415 80 V HA 0.032 4.148 4.120 -0.005 0.000 0.267 80 V C 1.430 177.531 176.094 0.011 0.000 1.042 80 V CA 0.362 62.665 62.300 0.004 0.000 1.000 80 V CB 0.736 32.544 31.823 -0.025 0.000 1.015 80 V HN 0.251 nan 8.190 nan 0.000 0.478 81 I N 3.412 123.957 120.570 -0.042 0.000 2.716 81 I HA 0.257 4.424 4.170 -0.005 0.000 0.259 81 I C 1.026 177.087 176.117 -0.093 0.000 1.172 81 I CA 0.900 62.143 61.300 -0.094 0.000 1.478 81 I CB 0.117 37.989 38.000 -0.214 0.000 1.104 81 I HN 0.717 nan 8.210 nan 0.000 0.439 82 A N 0.424 123.222 122.820 -0.037 0.000 2.590 82 A HA 0.647 4.964 4.320 -0.005 0.000 0.296 82 A C -1.227 176.510 177.584 0.255 0.000 1.050 82 A CA -0.508 51.586 52.037 0.095 0.000 0.697 82 A CB 0.838 19.846 19.000 0.013 0.000 1.277 82 A HN 0.488 nan 8.150 nan 0.000 0.411 83 H N -1.475 117.708 119.070 0.189 0.000 3.003 83 H HA 0.826 5.379 4.556 -0.005 0.000 0.327 83 H C -0.254 175.199 175.328 0.209 0.000 1.353 83 H CA -0.218 55.959 56.048 0.216 0.000 1.142 83 H CB 1.077 30.892 29.762 0.089 0.000 1.864 83 H HN 0.999 nan 8.280 nan 0.000 0.529 84 T N -1.296 113.410 114.554 0.254 0.000 2.889 84 T HA 0.508 4.854 4.350 -0.005 0.000 0.278 84 T C -0.068 174.763 174.700 0.218 0.000 0.995 84 T CA -1.266 60.911 62.100 0.128 0.000 0.966 84 T CB 1.438 70.407 68.868 0.169 0.000 1.237 84 T HN 0.605 nan 8.240 nan 0.000 0.591 85 K N -0.409 120.084 120.400 0.156 0.000 2.179 85 K HA 0.499 4.815 4.320 -0.005 0.000 0.238 85 K C -0.664 176.064 176.600 0.212 0.000 1.033 85 K CA -0.807 55.587 56.287 0.178 0.000 0.926 85 K CB 0.615 33.180 32.500 0.108 0.000 1.151 85 K HN 0.416 nan 8.250 nan 0.000 0.492 86 L N 2.278 123.623 121.223 0.204 0.000 2.289 86 L HA 0.378 4.715 4.340 -0.005 0.000 0.285 86 L C -0.353 176.637 176.870 0.201 0.000 1.049 86 L CA -0.115 54.873 54.840 0.246 0.000 0.804 86 L CB 0.517 42.734 42.059 0.263 0.000 1.195 86 L HN 0.503 nan 8.230 nan 0.000 0.428 87 I N 1.143 121.849 120.570 0.227 0.000 2.910 87 I HA 0.951 5.118 4.170 -0.005 0.000 0.310 87 I C 0.172 176.393 176.117 0.174 0.000 1.043 87 I CA -0.746 60.661 61.300 0.178 0.000 1.053 87 I CB 1.936 40.042 38.000 0.177 0.000 1.242 87 I HN 0.610 nan 8.210 nan 0.000 0.452 88 G N 1.107 109.939 108.800 0.054 0.000 2.667 88 G HA2 0.480 4.437 3.960 -0.005 0.000 0.310 88 G HA3 0.480 4.437 3.960 -0.005 0.000 0.310 88 G C -0.580 174.088 174.900 -0.387 0.000 1.259 88 G CA -0.598 44.428 45.100 -0.124 0.000 1.019 88 G HN 0.927 nan 8.290 nan 0.000 0.496 89 S N -1.056 114.172 115.700 -0.787 0.000 2.544 89 S HA 0.407 4.874 4.470 -0.005 0.000 0.290 89 S C 1.375 175.846 174.600 -0.215 0.000 1.276 89 S CA 0.707 58.509 58.200 -0.662 0.000 1.075 89 S CB 0.653 63.592 63.200 -0.434 0.000 0.849 89 S HN 2.478 nan 8.310 nan 0.000 0.494 90 G N 2.571 111.322 108.800 -0.083 0.000 2.254 90 G HA2 -0.201 3.756 3.960 -0.005 0.000 0.225 90 G HA3 -0.201 3.756 3.960 -0.005 0.000 0.225 90 G C -0.150 174.749 174.900 -0.002 0.000 1.003 90 G CA 0.037 45.121 45.100 -0.027 0.000 0.622 90 G HN 0.777 nan 8.290 nan 0.000 0.507 91 E N 0.460 120.663 120.200 0.005 0.000 2.312 91 E HA 0.696 5.043 4.350 -0.005 0.000 0.259 91 E C -0.064 176.570 176.600 0.058 0.000 1.122 91 E CA -0.176 56.243 56.400 0.031 0.000 0.922 91 E CB 0.875 30.597 29.700 0.036 0.000 1.109 91 E HN 0.325 nan 8.360 nan 0.000 0.442 92 K N 0.181 120.607 120.400 0.043 0.000 2.509 92 K HA 0.496 4.813 4.320 -0.005 0.000 0.266 92 K C -1.689 174.927 176.600 0.027 0.000 0.987 92 K CA -0.740 55.568 56.287 0.034 0.000 0.868 92 K CB 1.963 34.467 32.500 0.006 0.000 1.421 92 K HN 0.343 nan 8.250 nan 0.000 0.444 93 D N -0.183 120.221 120.400 0.007 0.000 2.625 93 D HA 0.246 4.882 4.640 -0.005 0.000 0.203 93 D C -1.710 174.557 176.300 -0.055 0.000 1.230 93 D CA -0.153 53.843 54.000 -0.007 0.000 0.784 93 D CB 1.510 42.329 40.800 0.033 0.000 1.936 93 D HN 0.380 nan 8.370 nan 0.000 0.522 94 S N 0.875 116.526 115.700 -0.081 0.000 2.607 94 S HA 0.818 5.285 4.470 -0.005 0.000 0.303 94 S C -1.170 173.361 174.600 -0.116 0.000 1.086 94 S CA -0.808 57.310 58.200 -0.137 0.000 0.995 94 S CB 2.133 65.245 63.200 -0.146 0.000 1.084 94 S HN 0.410 nan 8.310 nan 0.000 0.507 95 V N 2.202 122.030 119.914 -0.143 0.000 2.569 95 V HA 0.519 4.636 4.120 -0.005 0.000 0.301 95 V C -0.760 175.294 176.094 -0.066 0.000 1.044 95 V CA -0.172 62.086 62.300 -0.070 0.000 0.874 95 V CB 1.847 33.673 31.823 0.005 0.000 1.002 95 V HN 0.940 nan 8.190 nan 0.000 0.424 96 T N 8.305 122.830 114.554 -0.049 0.000 2.806 96 T HA 0.655 5.002 4.350 -0.005 0.000 0.290 96 T C -0.594 174.148 174.700 0.069 0.000 0.966 96 T CA 0.068 62.122 62.100 -0.077 0.000 1.060 96 T CB 0.577 69.391 68.868 -0.089 0.000 0.927 96 T HN 0.678 nan 8.240 nan 0.000 0.485 97 F N 0.274 120.236 119.950 0.021 0.000 2.631 97 F HA 0.742 5.266 4.527 -0.005 0.000 0.328 97 F C -0.621 175.210 175.800 0.052 0.000 1.067 97 F CA -1.776 56.252 58.000 0.048 0.000 0.969 97 F CB 0.788 39.840 39.000 0.087 0.000 1.332 97 F HN 0.189 nan 8.300 nan 0.000 0.490 98 D N 1.238 121.869 120.400 0.386 0.000 2.316 98 D HA 0.249 4.886 4.640 -0.005 0.000 0.245 98 D C 1.027 177.512 176.300 0.308 0.000 1.171 98 D CA -0.019 54.117 54.000 0.227 0.000 0.856 98 D CB 1.926 42.821 40.800 0.160 0.000 1.090 98 D HN 0.479 nan 8.370 nan 0.000 0.476 99 V N 2.672 122.678 119.914 0.155 0.000 2.759 99 V HA -0.187 3.930 4.120 -0.005 0.000 0.256 99 V C 1.961 178.121 176.094 0.109 0.000 1.080 99 V CA 1.438 63.824 62.300 0.144 0.000 1.101 99 V CB -0.291 31.550 31.823 0.031 0.000 0.698 99 V HN 0.516 nan 8.190 nan 0.000 0.477 100 S N -0.055 115.699 115.700 0.091 0.000 2.537 100 S HA -0.126 4.340 4.470 -0.005 0.000 0.240 100 S C 1.628 176.266 174.600 0.064 0.000 0.981 100 S CA 0.812 59.052 58.200 0.066 0.000 0.948 100 S CB -0.248 62.986 63.200 0.057 0.000 0.759 100 S HN 0.678 nan 8.310 nan 0.000 0.531 101 K N 0.556 120.999 120.400 0.071 0.000 2.379 101 K HA 0.229 4.545 4.320 -0.005 0.000 0.194 101 K C 0.148 176.736 176.600 -0.021 0.000 1.031 101 K CA 0.232 56.535 56.287 0.027 0.000 1.037 101 K CB 0.043 32.548 32.500 0.008 0.000 0.824 101 K HN 0.347 nan 8.250 nan 0.000 0.516 102 L N 2.462 123.665 121.223 -0.034 0.000 2.343 102 L HA 0.285 4.621 4.340 -0.005 0.000 0.275 102 L C -0.010 176.922 176.870 0.103 0.000 1.056 102 L CA -0.766 54.020 54.840 -0.089 0.000 0.804 102 L CB 1.071 43.022 42.059 -0.180 0.000 1.203 102 L HN 0.027 nan 8.230 nan 0.000 0.440 103 K N 0.842 121.399 120.400 0.262 0.000 2.375 103 K HA 0.482 4.799 4.320 -0.005 0.000 0.249 103 K C -0.941 175.770 176.600 0.186 0.000 0.942 103 K CA -0.928 55.467 56.287 0.181 0.000 0.806 103 K CB 2.400 34.981 32.500 0.135 0.000 1.227 103 K HN 0.357 nan 8.250 nan 0.000 0.430 104 E N 0.395 120.661 120.200 0.110 0.000 2.415 104 E HA 0.169 4.516 4.350 -0.005 0.000 0.263 104 E C 0.760 177.393 176.600 0.054 0.000 0.995 104 E CA 1.853 58.301 56.400 0.081 0.000 0.915 104 E CB 0.320 30.052 29.700 0.053 0.000 0.951 104 E HN 0.860 nan 8.360 nan 0.000 0.449 105 G N 3.401 112.222 108.800 0.035 0.000 2.213 105 G HA2 -0.288 3.668 3.960 -0.005 0.000 0.236 105 G HA3 -0.288 3.668 3.960 -0.005 0.000 0.236 105 G C 0.213 175.086 174.900 -0.045 0.000 0.991 105 G CA 0.193 45.293 45.100 0.000 0.000 0.629 105 G HN 0.556 nan 8.290 nan 0.000 0.517 106 E N 0.004 120.162 120.200 -0.070 0.000 2.222 106 E HA 0.617 4.963 4.350 -0.005 0.000 0.272 106 E C -0.224 176.130 176.600 -0.410 0.000 0.982 106 E CA -0.765 55.474 56.400 -0.269 0.000 0.842 106 E CB 0.923 30.392 29.700 -0.386 0.000 1.144 106 E HN 0.164 nan 8.360 nan 0.000 0.397 107 Q N 2.683 122.218 119.800 -0.442 0.000 2.390 107 Q HA 0.217 4.554 4.340 -0.005 0.000 0.249 107 Q C -1.881 173.840 176.000 -0.465 0.000 0.996 107 Q CA -0.233 55.374 55.803 -0.327 0.000 0.899 107 Q CB 0.346 28.974 28.738 -0.184 0.000 1.216 107 Q HN 0.358 nan 8.270 nan 0.000 0.465 108 Y N 2.760 123.073 120.300 0.021 0.000 2.361 108 Y HA 0.523 5.071 4.550 -0.005 0.000 0.332 108 Y C 0.019 175.941 175.900 0.037 0.000 1.101 108 Y CA -0.900 57.218 58.100 0.029 0.000 1.137 108 Y CB 1.237 39.721 38.460 0.038 0.000 1.207 108 Y HN 0.428 nan 8.280 nan 0.000 0.463 109 M N 4.555 124.260 119.600 0.175 0.000 2.253 109 M HA 0.315 4.792 4.480 -0.005 0.000 0.314 109 M C -1.076 175.357 176.300 0.222 0.000 1.019 109 M CA -1.157 54.199 55.300 0.093 0.000 0.932 109 M CB 1.093 33.688 32.600 -0.007 0.000 1.606 109 M HN 0.619 nan 8.290 nan 0.000 0.430 110 F N 2.810 122.831 119.950 0.120 0.000 2.432 110 F HA 0.960 5.485 4.527 -0.005 0.000 0.329 110 F C -0.983 174.944 175.800 0.211 0.000 1.076 110 F CA -1.087 56.780 58.000 -0.223 0.000 1.018 110 F CB 0.864 39.456 39.000 -0.681 0.000 1.201 110 F HN 0.500 nan 8.300 nan 0.000 0.489 111 F N 0.240 120.208 119.950 0.030 0.000 2.877 111 F HA 0.571 5.096 4.527 -0.004 0.000 0.319 111 F C -1.539 174.447 175.800 0.311 0.000 1.174 111 F CA -2.185 55.923 58.000 0.181 0.000 0.903 111 F CB 0.462 39.468 39.000 0.010 0.000 1.357 111 F HN 0.843 nan 8.300 nan 0.000 0.472 112 C N 1.380 120.947 119.300 0.445 0.000 2.345 112 C HA 0.624 5.080 4.460 -0.005 0.000 0.323 112 C C 1.327 176.515 174.990 0.331 0.000 1.276 112 C CA 0.561 59.795 59.018 0.361 0.000 1.543 112 C CB 0.549 28.468 27.740 0.297 0.000 2.211 112 C HN 1.070 nan 8.230 nan 0.000 0.493 113 T N 2.217 116.937 114.554 0.277 0.000 3.113 113 T HA 0.092 4.439 4.350 -0.005 0.000 0.256 113 T C 0.442 175.168 174.700 0.044 0.000 1.131 113 T CA -0.020 62.209 62.100 0.216 0.000 1.074 113 T CB -0.332 68.657 68.868 0.202 0.000 0.944 113 T HN 0.664 nan 8.240 nan 0.000 0.516 114 F N 3.804 123.653 119.950 -0.169 0.000 2.629 114 F HA 0.277 4.801 4.527 -0.005 0.000 0.369 114 F C -2.288 173.166 175.800 -0.576 0.000 1.125 114 F CA -2.335 55.301 58.000 -0.607 0.000 1.330 114 F CB 0.275 38.851 39.000 -0.706 0.000 1.071 114 F HN -0.045 nan 8.300 nan 0.000 0.595 115 P HA 0.118 nan 4.420 nan 0.000 0.258 115 P C 0.361 177.713 177.300 0.087 0.000 1.187 115 P CA 1.760 64.646 63.100 -0.357 0.000 0.767 115 P CB 0.166 31.574 31.700 -0.487 0.000 0.770 116 G N 2.616 111.468 108.800 0.087 0.000 2.212 116 G HA2 -0.344 3.613 3.960 -0.005 0.000 0.266 116 G HA3 -0.344 3.613 3.960 -0.005 0.000 0.266 116 G C 1.103 176.130 174.900 0.213 0.000 0.978 116 G CA 0.169 45.355 45.100 0.145 0.000 0.632 116 G HN 0.668 nan 8.290 nan 0.000 0.537 117 H N 0.773 119.883 119.070 0.066 0.000 2.462 117 H HA -0.012 4.540 4.556 -0.006 0.000 0.292 117 H C 2.823 178.128 175.328 -0.037 0.000 1.049 117 H CA 1.292 57.349 56.048 0.016 0.000 1.334 117 H CB 0.155 29.954 29.762 0.062 0.000 1.404 117 H HN 0.663 nan 8.280 nan 0.000 0.544 118 S N 0.683 116.454 115.700 0.119 0.000 2.555 118 S HA 0.017 4.484 4.470 -0.005 0.000 0.230 118 S C 2.207 176.791 174.600 -0.026 0.000 0.978 118 S CA 0.424 58.649 58.200 0.043 0.000 0.934 118 S CB -0.011 63.207 63.200 0.029 0.000 0.766 118 S HN 0.397 nan 8.310 nan 0.000 0.533 119 A N 1.473 124.281 122.820 -0.021 0.000 2.019 119 A HA 0.218 4.535 4.320 -0.005 0.000 0.219 119 A C 2.043 179.589 177.584 -0.065 0.000 1.164 119 A CA 1.338 53.348 52.037 -0.045 0.000 0.644 119 A CB -0.383 18.597 19.000 -0.033 0.000 0.805 119 A HN 0.622 nan 8.150 nan 0.000 0.449 120 L N -3.174 117.995 121.223 -0.090 0.000 3.017 120 L HA 0.291 4.627 4.340 -0.005 0.000 0.265 120 L C 1.161 177.949 176.870 -0.138 0.000 1.128 120 L CA 0.365 55.144 54.840 -0.101 0.000 0.984 120 L CB 0.268 42.260 42.059 -0.113 0.000 1.464 120 L HN 0.185 nan 8.230 nan 0.000 0.556 121 A N 2.531 125.215 122.820 -0.226 0.000 3.015 121 A HA 0.435 4.752 4.320 -0.005 0.000 0.293 121 A C 0.041 177.521 177.584 -0.174 0.000 1.572 121 A CA 0.002 51.752 52.037 -0.479 0.000 1.274 121 A CB -0.657 17.792 19.000 -0.919 0.000 1.156 121 A HN 0.349 nan 8.150 nan 0.000 0.562 122 K N 0.244 120.651 120.400 0.012 0.000 2.556 122 K HA 0.787 5.104 4.320 -0.005 0.000 0.274 122 K C -0.416 176.032 176.600 -0.254 0.000 0.966 122 K CA -0.412 55.853 56.287 -0.036 0.000 0.865 122 K CB 1.556 34.008 32.500 -0.080 0.000 1.444 122 K HN 0.706 nan 8.250 nan 0.000 0.433 123 G N 0.268 108.588 108.800 -0.800 0.000 2.576 123 G HA2 0.481 4.438 3.960 -0.005 0.000 0.290 123 G HA3 0.481 4.438 3.960 -0.005 0.000 0.290 123 G C -1.319 173.182 174.900 -0.665 0.000 1.442 123 G CA -0.576 44.027 45.100 -0.829 0.000 0.792 123 G HN 0.796 nan 8.290 nan 0.000 0.491 124 T N -1.693 112.771 114.554 -0.150 0.000 2.929 124 T HA 0.753 5.100 4.350 -0.005 0.000 0.284 124 T C -0.386 174.480 174.700 0.275 0.000 1.014 124 T CA -0.687 61.439 62.100 0.042 0.000 1.051 124 T CB 1.882 70.783 68.868 0.055 0.000 1.028 124 T HN 0.925 nan 8.240 nan 0.000 0.485 125 L N 2.117 123.522 121.223 0.303 0.000 2.408 125 L HA 0.765 5.102 4.340 -0.005 0.000 0.268 125 L C -0.916 176.118 176.870 0.273 0.000 0.986 125 L CA -0.339 54.706 54.840 0.340 0.000 0.820 125 L CB 2.160 44.469 42.059 0.416 0.000 1.303 125 L HN 1.141 nan 8.230 nan 0.000 0.411 126 T N 1.991 116.661 114.554 0.193 0.000 2.900 126 T HA 0.488 4.834 4.350 -0.005 0.000 0.303 126 T C -1.064 173.700 174.700 0.107 0.000 1.142 126 T CA -0.730 61.477 62.100 0.179 0.000 1.007 126 T CB 1.753 70.690 68.868 0.115 0.000 1.156 126 T HN 0.403 nan 8.240 nan 0.000 0.490 127 L N 1.489 122.782 121.223 0.117 0.000 2.350 127 L HA 0.737 5.074 4.340 -0.005 0.000 0.275 127 L C 0.029 176.920 176.870 0.035 0.000 1.099 127 L CA 0.301 55.173 54.840 0.053 0.000 0.808 127 L CB 0.550 42.660 42.059 0.085 0.000 1.149 127 L HN 0.798 nan 8.230 nan 0.000 0.442 128 K N 0.000 120.405 120.400 0.008 0.000 2.780 128 K HA 0.000 4.317 4.320 -0.005 0.000 0.191 128 K CA 0.000 56.296 56.287 0.014 0.000 0.838 128 K CB 0.000 32.511 32.500 0.018 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543