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 3bx8_1_B DATA FIRST_RESID 4 DATA SEQUENCE TSDLIPAPPL SKVPLQQNFQ DNQFHGKWYV VGLAGNRILR DDQHPMNMYA DATA SEQUENCE TIYELKEDKS YNVTSVISSH KKcEYTIATF VPGSQPGEFT LGNXXXXXXX DATA SEQUENCE TSYLVRVVST DYNQYAVVFF KLAXDNAEFF AITIYGRTKE LASELKENFI DATA SEQUENCE RFSKSLGLPE NHIVFPVPID QcID 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.711 174.700 0.018 0.000 1.109 4 T CA 0.000 62.109 62.100 0.015 0.000 1.349 4 T CB 0.000 68.876 68.868 0.014 0.000 0.612 5 S N -0.282 115.431 115.700 0.021 0.000 2.535 5 S HA 0.501 5.008 4.470 0.062 0.000 0.272 5 S C -0.930 173.687 174.600 0.029 0.000 1.149 5 S CA -0.438 57.778 58.200 0.027 0.000 0.888 5 S CB 1.662 64.881 63.200 0.031 0.000 1.110 5 S HN 0.092 nan 8.310 nan 0.000 0.463 6 D N 2.073 122.493 120.400 0.034 0.000 2.328 6 D HA 0.091 4.768 4.640 0.062 0.000 0.226 6 D C 0.561 176.883 176.300 0.037 0.000 1.066 6 D CA 0.045 54.065 54.000 0.034 0.000 0.861 6 D CB -0.080 40.744 40.800 0.040 0.000 0.912 6 D HN 0.438 nan 8.370 nan 0.000 0.521 7 L N 1.798 123.049 121.223 0.046 0.000 2.737 7 L HA -0.083 4.294 4.340 0.062 0.000 0.279 7 L C 0.095 176.999 176.870 0.057 0.000 1.200 7 L CA 0.333 55.208 54.840 0.057 0.000 0.952 7 L CB -0.138 41.964 42.059 0.071 0.000 1.240 7 L HN -0.053 nan 8.230 nan 0.000 0.486 8 I N 8.737 129.333 120.570 0.043 0.000 2.598 8 I HA 0.113 4.321 4.170 0.062 0.000 0.284 8 I C -1.615 174.621 176.117 0.199 0.000 1.140 8 I CA -1.390 59.956 61.300 0.077 0.000 1.420 8 I CB 0.185 38.199 38.000 0.022 0.000 1.387 8 I HN 0.598 nan 8.210 nan 0.000 0.553 9 P HA 0.127 nan 4.420 nan 0.000 0.275 9 P C -0.573 176.680 177.300 -0.079 0.000 1.228 9 P CA -0.442 62.691 63.100 0.055 0.000 0.786 9 P CB 0.885 32.581 31.700 -0.007 0.000 0.927 10 A N 4.987 127.690 122.820 -0.194 0.000 2.531 10 A HA 0.302 4.659 4.320 0.062 0.000 0.236 10 A C -1.633 175.652 177.584 -0.498 0.000 1.062 10 A CA -0.738 50.913 52.037 -0.643 0.000 0.760 10 A CB -1.302 17.531 19.000 -0.277 0.000 0.995 10 A HN 0.480 nan 8.150 nan 0.000 0.501 11 P HA 0.317 nan 4.420 nan 0.000 0.276 11 P C -2.725 174.398 177.300 -0.295 0.000 1.252 11 P CA -1.439 61.435 63.100 -0.377 0.000 0.802 11 P CB -0.047 31.418 31.700 -0.392 0.000 1.035 12 P HA 0.116 nan 4.420 nan 0.000 0.268 12 P C 1.252 178.412 177.300 -0.235 0.000 1.205 12 P CA -0.037 62.952 63.100 -0.186 0.000 0.771 12 P CB 0.833 32.447 31.700 -0.143 0.000 0.858 13 L N 1.901 122.995 121.223 -0.216 0.000 2.261 13 L HA -0.197 4.180 4.340 0.062 0.000 0.216 13 L C 2.437 179.171 176.870 -0.227 0.000 1.114 13 L CA 1.919 56.601 54.840 -0.263 0.000 0.777 13 L CB -0.964 40.980 42.059 -0.191 0.000 0.910 13 L HN 0.472 nan 8.230 nan 0.000 0.440 14 S N -0.755 114.844 115.700 -0.168 0.000 2.507 14 S HA -0.143 4.364 4.470 0.062 0.000 0.235 14 S C 1.655 176.177 174.600 -0.131 0.000 0.988 14 S CA 0.703 58.824 58.200 -0.131 0.000 0.944 14 S CB -0.197 62.942 63.200 -0.101 0.000 0.762 14 S HN 0.460 nan 8.310 nan 0.000 0.526 15 K N 0.594 120.890 120.400 -0.173 0.000 2.374 15 K HA 0.273 4.630 4.320 0.062 0.000 0.196 15 K C -0.682 175.829 176.600 -0.147 0.000 1.023 15 K CA 0.024 56.219 56.287 -0.153 0.000 1.103 15 K CB 0.799 33.187 32.500 -0.186 0.000 0.848 15 K HN 0.219 nan 8.250 nan 0.000 0.528 16 V N 3.851 123.632 119.914 -0.223 0.000 2.275 16 V HA 0.194 4.352 4.120 0.062 0.000 0.272 16 V C -2.376 173.633 176.094 -0.141 0.000 1.028 16 V CA -2.069 60.098 62.300 -0.222 0.000 0.810 16 V CB 0.696 32.125 31.823 -0.657 0.000 1.043 16 V HN 0.027 nan 8.190 nan 0.000 0.453 17 P HA 0.122 nan 4.420 nan 0.000 0.269 17 P C -0.748 176.490 177.300 -0.104 0.000 1.211 17 P CA -0.190 62.870 63.100 -0.067 0.000 0.781 17 P CB 0.588 32.257 31.700 -0.051 0.000 0.877 18 L N 1.705 122.869 121.223 -0.098 0.000 2.356 18 L HA 0.412 4.789 4.340 0.062 0.000 0.277 18 L C -0.413 176.412 176.870 -0.075 0.000 0.996 18 L CA -0.957 53.814 54.840 -0.115 0.000 0.822 18 L CB 1.660 43.645 42.059 -0.123 0.000 1.256 18 L HN 0.162 nan 8.230 nan 0.000 0.413 19 Q N 3.038 122.795 119.800 -0.072 0.000 2.263 19 Q HA 0.088 4.465 4.340 0.062 0.000 0.289 19 Q C -0.701 175.334 176.000 0.057 0.000 1.061 19 Q CA 0.863 56.668 55.803 0.002 0.000 0.927 19 Q CB 0.454 29.224 28.738 0.055 0.000 1.154 19 Q HN 0.694 nan 8.270 nan 0.000 0.378 20 Q N 3.233 123.067 119.800 0.058 0.000 2.373 20 Q HA 0.122 4.500 4.340 0.062 0.000 0.255 20 Q C -0.185 175.886 176.000 0.118 0.000 0.980 20 Q CA -0.269 55.574 55.803 0.066 0.000 0.882 20 Q CB 0.627 29.392 28.738 0.044 0.000 1.249 20 Q HN 0.728 nan 8.270 nan 0.000 0.438 21 N N 1.203 119.965 118.700 0.103 0.000 2.707 21 N HA -0.243 4.534 4.740 0.062 0.000 0.253 21 N C -0.879 174.735 175.510 0.173 0.000 0.998 21 N CA 0.721 53.836 53.050 0.108 0.000 0.751 21 N CB -1.336 37.195 38.487 0.073 0.000 0.920 21 N HN 0.535 nan 8.380 nan 0.000 0.539 22 F N 1.013 121.005 119.950 0.070 0.000 2.623 22 F HA -0.060 4.502 4.527 0.058 0.000 0.383 22 F C 0.759 176.640 175.800 0.136 0.000 1.077 22 F CA 0.347 58.427 58.000 0.133 0.000 1.268 22 F CB 0.549 39.578 39.000 0.049 0.000 1.053 22 F HN 0.045 nan 8.300 nan 0.000 0.571 23 Q N 6.069 125.503 119.800 -0.610 0.000 2.425 23 Q HA 0.093 4.471 4.340 0.062 0.000 0.254 23 Q C 0.613 176.154 176.000 -0.766 0.000 1.032 23 Q CA -0.398 55.056 55.803 -0.583 0.000 0.798 23 Q CB 1.223 29.590 28.738 -0.618 0.000 1.210 23 Q HN 0.799 nan 8.270 nan 0.000 0.491 24 D N 1.805 121.952 120.400 -0.422 0.000 2.178 24 D HA -0.242 4.435 4.640 0.062 0.000 0.201 24 D C 0.853 177.159 176.300 0.009 0.000 0.980 24 D CA 1.342 55.337 54.000 -0.009 0.000 0.842 24 D CB -0.226 40.668 40.800 0.156 0.000 0.948 24 D HN 0.667 nan 8.370 nan 0.000 0.472 25 N N -0.639 117.928 118.700 -0.221 0.000 2.449 25 N HA -0.053 4.724 4.740 0.062 0.000 0.191 25 N C 1.242 176.287 175.510 -0.774 0.000 1.161 25 N CA -0.053 52.717 53.050 -0.466 0.000 0.863 25 N CB 0.055 38.351 38.487 -0.318 0.000 0.980 25 N HN 0.214 nan 8.380 nan 0.000 0.458 26 Q N -0.710 118.817 119.800 -0.456 0.000 2.280 26 Q HA 0.119 4.496 4.340 0.062 0.000 0.244 26 Q C 0.549 176.657 176.000 0.180 0.000 0.847 26 Q CA -0.083 55.524 55.803 -0.326 0.000 0.945 26 Q CB 0.277 28.558 28.738 -0.761 0.000 1.115 26 Q HN 0.388 nan 8.270 nan 0.000 0.513 27 F N 1.871 121.924 119.950 0.171 0.000 2.743 27 F HA 0.053 4.613 4.527 0.056 0.000 0.297 27 F C 1.151 177.258 175.800 0.511 0.000 1.131 27 F CA -0.185 58.129 58.000 0.523 0.000 1.426 27 F CB 0.303 39.594 39.000 0.485 0.000 1.116 27 F HN 0.054 nan 8.300 nan 0.000 0.583 28 H N -0.746 118.480 119.070 0.260 0.000 2.767 28 H HA 0.487 5.079 4.556 0.060 0.000 0.380 28 H C 0.921 176.179 175.328 -0.116 0.000 1.409 28 H CA -0.475 55.662 56.048 0.150 0.000 1.463 28 H CB 0.233 30.145 29.762 0.251 0.000 1.514 28 H HN 0.295 nan 8.280 nan 0.000 0.619 29 G N -0.034 108.672 108.800 -0.157 0.000 2.526 29 G HA2 -0.194 3.803 3.960 0.062 0.000 0.250 29 G HA3 -0.194 3.803 3.960 0.062 0.000 0.250 29 G C -1.000 173.661 174.900 -0.400 0.000 1.289 29 G CA -0.236 44.631 45.100 -0.390 0.000 0.947 29 G HN 0.916 nan 8.290 nan 0.000 0.517 30 K N -0.610 119.476 120.400 -0.523 0.000 2.143 30 K HA 0.599 4.956 4.320 0.062 0.000 0.272 30 K C -1.124 175.039 176.600 -0.730 0.000 1.001 30 K CA -0.744 55.230 56.287 -0.522 0.000 0.915 30 K CB 0.780 32.999 32.500 -0.469 0.000 1.047 30 K HN 0.500 nan 8.250 nan 0.000 0.458 31 W N 2.881 123.838 121.300 -0.571 0.000 3.022 31 W HA 0.324 5.014 4.660 0.050 0.000 0.335 31 W C -1.189 175.000 176.519 -0.550 0.000 1.133 31 W CA -0.735 56.270 57.345 -0.566 0.000 1.219 31 W CB 1.126 30.070 29.460 -0.859 0.000 1.409 31 W HN 0.417 nan 8.180 nan 0.000 0.507 32 Y N 1.340 121.737 120.300 0.162 0.000 2.334 32 Y HA 0.458 5.043 4.550 0.059 0.000 0.328 32 Y C 0.354 176.342 175.900 0.145 0.000 1.130 32 Y CA -1.122 57.025 58.100 0.078 0.000 1.163 32 Y CB 1.037 39.528 38.460 0.053 0.000 1.207 32 Y HN -0.014 nan 8.280 nan 0.000 0.471 33 V N 5.056 125.020 119.914 0.083 0.000 2.356 33 V HA 0.013 4.170 4.120 0.062 0.000 0.258 33 V C 0.591 176.685 176.094 0.001 0.000 1.065 33 V CA 0.004 62.276 62.300 -0.046 0.000 0.935 33 V CB 0.064 31.560 31.823 -0.545 0.000 1.061 33 V HN 0.845 nan 8.190 nan 0.000 0.484 34 V N 3.978 123.928 119.914 0.061 0.000 2.649 34 V HA 0.254 4.411 4.120 0.062 0.000 0.248 34 V C 1.226 177.373 176.094 0.089 0.000 1.054 34 V CA 1.393 63.753 62.300 0.100 0.000 1.073 34 V CB -0.076 31.825 31.823 0.130 0.000 0.699 34 V HN 0.835 nan 8.190 nan 0.000 0.463 35 G N -0.113 108.581 108.800 -0.177 0.000 2.682 35 G HA2 0.619 4.616 3.960 0.062 0.000 0.300 35 G HA3 0.619 4.616 3.960 0.062 0.000 0.300 35 G C -2.148 172.532 174.900 -0.365 0.000 1.391 35 G CA -0.366 44.454 45.100 -0.467 0.000 0.990 35 G HN 0.033 nan 8.290 nan 0.000 0.501 36 L N 1.435 122.568 121.223 -0.151 0.000 2.470 36 L HA 0.902 5.279 4.340 0.062 0.000 0.268 36 L C -0.437 176.505 176.870 0.120 0.000 0.964 36 L CA -0.649 54.222 54.840 0.052 0.000 0.839 36 L CB 1.746 43.819 42.059 0.023 0.000 1.276 36 L HN 1.050 nan 8.230 nan 0.000 0.403 37 A N 2.857 125.798 122.820 0.201 0.000 2.435 37 A HA 1.044 5.402 4.320 0.062 0.000 0.304 37 A C -0.410 177.164 177.584 -0.017 0.000 1.064 37 A CA 0.039 52.107 52.037 0.053 0.000 0.727 37 A CB 1.764 20.729 19.000 -0.059 0.000 1.284 37 A HN 1.384 nan 8.150 nan 0.000 0.415 38 G N 0.221 108.955 108.800 -0.109 0.000 2.387 38 G HA2 0.413 4.411 3.960 0.062 0.000 0.294 38 G HA3 0.413 4.411 3.960 0.062 0.000 0.294 38 G C -0.100 174.625 174.900 -0.292 0.000 1.509 38 G CA 0.025 44.934 45.100 -0.318 0.000 0.806 38 G HN 1.046 nan 8.290 nan 0.000 0.546 39 N N -0.475 117.899 118.700 -0.543 0.000 2.512 39 N HA -0.056 4.722 4.740 0.062 0.000 0.183 39 N C 1.285 176.811 175.510 0.026 0.000 1.073 39 N CA 0.668 53.562 53.050 -0.260 0.000 0.911 39 N CB 0.140 38.520 38.487 -0.179 0.000 0.964 39 N HN 0.384 nan 8.380 nan 0.000 0.447 40 R N -0.153 120.354 120.500 0.012 0.000 2.397 40 R HA 0.277 4.655 4.340 0.062 0.000 0.241 40 R C -0.149 176.142 176.300 -0.015 0.000 0.914 40 R CA -0.299 55.808 56.100 0.011 0.000 1.071 40 R CB 0.626 30.889 30.300 -0.061 0.000 1.116 40 R HN 0.198 nan 8.270 nan 0.000 0.524 41 I N 2.143 122.725 120.570 0.020 0.000 2.342 41 I HA 0.292 4.499 4.170 0.062 0.000 0.291 41 I C 0.031 176.070 176.117 -0.131 0.000 1.010 41 I CA -0.682 60.596 61.300 -0.037 0.000 1.308 41 I CB 1.054 39.041 38.000 -0.022 0.000 1.400 41 I HN -0.132 nan 8.210 nan 0.000 0.488 42 L N 6.277 127.398 121.223 -0.169 0.000 2.404 42 L HA 0.457 4.834 4.340 0.062 0.000 0.272 42 L C 0.303 177.090 176.870 -0.138 0.000 0.980 42 L CA -0.624 54.062 54.840 -0.257 0.000 0.836 42 L CB 1.915 43.843 42.059 -0.218 0.000 1.238 42 L HN 0.549 nan 8.230 nan 0.000 0.408 43 R N 2.114 122.541 120.500 -0.121 0.000 2.442 43 R HA 0.168 4.545 4.340 0.062 0.000 0.291 43 R C -0.986 175.304 176.300 -0.017 0.000 1.069 43 R CA 0.120 56.196 56.100 -0.041 0.000 1.022 43 R CB 0.575 30.869 30.300 -0.009 0.000 0.976 43 R HN 0.529 nan 8.270 nan 0.000 0.443 44 D N 3.152 123.564 120.400 0.020 0.000 2.336 44 D HA 0.111 4.788 4.640 0.062 0.000 0.248 44 D C -0.526 175.813 176.300 0.065 0.000 1.326 44 D CA -0.533 53.500 54.000 0.055 0.000 0.973 44 D CB 1.151 42.005 40.800 0.090 0.000 1.255 44 D HN 0.500 nan 8.370 nan 0.000 0.558 45 D N 1.809 122.233 120.400 0.040 0.000 2.351 45 D HA -0.132 4.545 4.640 0.062 0.000 0.216 45 D C 1.360 177.643 176.300 -0.027 0.000 0.968 45 D CA 0.668 54.679 54.000 0.019 0.000 0.899 45 D CB 0.412 41.223 40.800 0.018 0.000 0.907 45 D HN 0.381 nan 8.370 nan 0.000 0.514 46 Q N -0.281 119.493 119.800 -0.043 0.000 2.331 46 Q HA -0.031 4.346 4.340 0.062 0.000 0.203 46 Q C -0.152 175.512 176.000 -0.560 0.000 0.944 46 Q CA 0.925 56.590 55.803 -0.230 0.000 0.892 46 Q CB 0.168 28.811 28.738 -0.157 0.000 0.983 46 Q HN 0.379 nan 8.270 nan 0.000 0.482 47 H N -0.352 118.715 119.070 -0.005 0.000 2.429 47 H HA 0.286 4.879 4.556 0.062 0.000 0.231 47 H C -2.321 173.003 175.328 -0.006 0.000 1.416 47 H CA -2.013 54.029 56.048 -0.010 0.000 1.443 47 H CB 0.440 30.191 29.762 -0.018 0.000 1.591 47 H HN 0.103 nan 8.280 nan 0.000 0.507 48 P HA -0.041 nan 4.420 nan 0.000 0.269 48 P C 0.008 177.340 177.300 0.053 0.000 1.209 48 P CA -0.275 62.855 63.100 0.049 0.000 0.776 48 P CB 1.295 33.015 31.700 0.033 0.000 0.876 49 M N 2.803 122.438 119.600 0.058 0.000 2.216 49 M HA 0.155 4.672 4.480 0.062 0.000 0.356 49 M C 0.035 176.379 176.300 0.074 0.000 1.205 49 M CA -0.431 54.903 55.300 0.056 0.000 1.122 49 M CB 0.362 32.999 32.600 0.062 0.000 1.571 49 M HN 0.223 nan 8.290 nan 0.000 0.464 50 N N 4.760 123.500 118.700 0.066 0.000 2.525 50 N HA 0.184 4.961 4.740 0.062 0.000 0.271 50 N C -0.458 175.147 175.510 0.159 0.000 1.194 50 N CA -0.047 53.053 53.050 0.082 0.000 0.964 50 N CB 1.028 39.546 38.487 0.052 0.000 1.126 50 N HN 0.780 nan 8.380 nan 0.000 0.452 51 M N 2.671 122.356 119.600 0.141 0.000 2.248 51 M HA 0.118 4.636 4.480 0.062 0.000 0.337 51 M C -1.026 175.422 176.300 0.246 0.000 1.121 51 M CA -0.020 55.380 55.300 0.166 0.000 1.155 51 M CB 0.262 32.922 32.600 0.100 0.000 1.514 51 M HN 0.579 nan 8.290 nan 0.000 0.452 52 Y N 2.195 122.551 120.300 0.093 0.000 2.665 52 Y HA 0.921 5.510 4.550 0.065 0.000 0.336 52 Y C -1.381 174.577 175.900 0.097 0.000 1.085 52 Y CA -1.437 56.699 58.100 0.060 0.000 1.096 52 Y CB 0.724 39.185 38.460 0.001 0.000 1.301 52 Y HN 0.738 nan 8.280 nan 0.000 0.493 53 A N 0.313 123.180 122.820 0.079 0.000 2.423 53 A HA 0.873 5.230 4.320 0.062 0.000 0.304 53 A C -1.154 176.371 177.584 -0.098 0.000 1.104 53 A CA -0.806 51.161 52.037 -0.115 0.000 0.757 53 A CB 1.421 20.276 19.000 -0.241 0.000 1.313 53 A HN 0.785 nan 8.150 nan 0.000 0.423 54 T N 1.457 115.903 114.554 -0.180 0.000 2.881 54 T HA 0.567 4.954 4.350 0.062 0.000 0.290 54 T C -0.745 173.782 174.700 -0.287 0.000 1.000 54 T CA -0.007 61.964 62.100 -0.215 0.000 0.978 54 T CB 0.731 69.521 68.868 -0.131 0.000 0.997 54 T HN 0.450 nan 8.240 nan 0.000 0.443 55 I N 3.083 123.436 120.570 -0.362 0.000 2.389 55 I HA 0.385 4.592 4.170 0.062 0.000 0.288 55 I C -1.116 174.772 176.117 -0.382 0.000 0.999 55 I CA -0.965 60.166 61.300 -0.282 0.000 1.129 55 I CB 1.383 39.257 38.000 -0.210 0.000 1.288 55 I HN 0.628 nan 8.210 nan 0.000 0.444 56 Y N 4.633 124.794 120.300 -0.232 0.000 2.417 56 Y HA 0.337 4.926 4.550 0.066 0.000 0.336 56 Y C 0.062 175.947 175.900 -0.024 0.000 0.961 56 Y CA -0.607 57.327 58.100 -0.278 0.000 1.215 56 Y CB 0.965 39.071 38.460 -0.591 0.000 1.120 56 Y HN 0.467 nan 8.280 nan 0.000 0.499 57 E N 4.417 124.749 120.200 0.220 0.000 2.092 57 E HA 0.224 4.612 4.350 0.062 0.000 0.271 57 E C -0.756 176.111 176.600 0.445 0.000 0.919 57 E CA -0.659 55.906 56.400 0.276 0.000 0.760 57 E CB 1.848 31.620 29.700 0.120 0.000 1.106 57 E HN 0.575 nan 8.360 nan 0.000 0.408 58 L N 3.897 125.416 121.223 0.495 0.000 2.534 58 L HA 0.070 4.447 4.340 0.062 0.000 0.271 58 L C 0.200 177.163 176.870 0.155 0.000 1.178 58 L CA 0.577 55.581 54.840 0.274 0.000 0.907 58 L CB 0.224 42.399 42.059 0.194 0.000 1.164 58 L HN 0.393 nan 8.230 nan 0.000 0.482 59 K N 3.043 123.504 120.400 0.102 0.000 2.148 59 K HA 0.137 4.494 4.320 0.062 0.000 0.239 59 K C 0.744 177.376 176.600 0.055 0.000 1.018 59 K CA -0.765 55.573 56.287 0.085 0.000 0.923 59 K CB 0.999 33.555 32.500 0.093 0.000 1.117 59 K HN 0.492 nan 8.250 nan 0.000 0.477 60 E N 1.015 121.246 120.200 0.051 0.000 2.085 60 E HA -0.215 4.172 4.350 0.062 0.000 0.194 60 E C 0.779 177.400 176.600 0.035 0.000 0.994 60 E CA 1.688 58.111 56.400 0.039 0.000 0.801 60 E CB -0.218 29.504 29.700 0.037 0.000 0.743 60 E HN 0.586 nan 8.360 nan 0.000 0.453 61 D N -0.115 120.311 120.400 0.043 0.000 2.323 61 D HA 0.022 4.699 4.640 0.062 0.000 0.239 61 D C -0.096 176.231 176.300 0.046 0.000 1.129 61 D CA 0.005 54.031 54.000 0.044 0.000 0.865 61 D CB -0.123 40.709 40.800 0.054 0.000 0.913 61 D HN 0.090 nan 8.370 nan 0.000 0.517 62 K N -1.410 119.009 120.400 0.031 0.000 3.553 62 K HA -0.177 4.180 4.320 0.062 0.000 0.303 62 K C 0.130 176.746 176.600 0.026 0.000 1.327 62 K CA 0.961 57.256 56.287 0.014 0.000 0.983 62 K CB -2.068 30.449 32.500 0.028 0.000 1.275 62 K HN 0.476 nan 8.250 nan 0.000 0.453 63 S N -0.471 115.273 115.700 0.072 0.000 2.707 63 S HA 0.579 5.086 4.470 0.062 0.000 0.276 63 S C -0.230 174.439 174.600 0.116 0.000 1.179 63 S CA -0.732 57.565 58.200 0.163 0.000 0.992 63 S CB 0.888 64.214 63.200 0.209 0.000 1.030 63 S HN 0.219 nan 8.310 nan 0.000 0.554 64 Y N 0.140 120.603 120.300 0.272 0.000 2.429 64 Y HA 0.437 5.023 4.550 0.061 0.000 0.342 64 Y C 0.255 176.206 175.900 0.085 0.000 1.004 64 Y CA -1.111 57.103 58.100 0.190 0.000 1.075 64 Y CB 1.740 40.322 38.460 0.204 0.000 1.214 64 Y HN 0.614 nan 8.280 nan 0.000 0.455 65 N N 2.411 121.254 118.700 0.237 0.000 2.439 65 N HA 0.264 5.041 4.740 0.062 0.000 0.249 65 N C -1.321 174.137 175.510 -0.087 0.000 1.003 65 N CA -0.169 52.921 53.050 0.067 0.000 0.942 65 N CB 1.694 40.219 38.487 0.064 0.000 1.115 65 N HN 0.263 nan 8.380 nan 0.000 0.505 66 V N 2.589 122.341 119.914 -0.269 0.000 2.328 66 V HA 0.305 4.462 4.120 0.062 0.000 0.278 66 V C 0.366 176.223 176.094 -0.395 0.000 1.021 66 V CA -0.509 61.443 62.300 -0.581 0.000 0.838 66 V CB 1.114 32.315 31.823 -1.036 0.000 0.999 66 V HN 0.476 nan 8.190 nan 0.000 0.447 67 T N 3.615 117.964 114.554 -0.341 0.000 2.771 67 T HA 0.424 4.811 4.350 0.062 0.000 0.281 67 T C 0.117 174.677 174.700 -0.233 0.000 0.982 67 T CA -0.290 61.687 62.100 -0.205 0.000 0.978 67 T CB 1.309 70.119 68.868 -0.097 0.000 0.930 67 T HN 0.591 nan 8.240 nan 0.000 0.447 68 S N 2.216 117.811 115.700 -0.175 0.000 2.451 68 S HA 0.567 5.074 4.470 0.062 0.000 0.301 68 S C -0.264 174.201 174.600 -0.225 0.000 1.116 68 S CA -0.734 57.388 58.200 -0.131 0.000 1.093 68 S CB 1.139 64.309 63.200 -0.050 0.000 1.017 68 S HN 0.499 nan 8.310 nan 0.000 0.482 69 V N 5.102 124.869 119.914 -0.244 0.000 2.357 69 V HA 0.528 4.685 4.120 0.062 0.000 0.284 69 V C -0.379 175.628 176.094 -0.145 0.000 1.018 69 V CA -0.425 61.621 62.300 -0.422 0.000 0.841 69 V CB 0.750 32.259 31.823 -0.525 0.000 0.991 69 V HN 0.777 nan 8.190 nan 0.000 0.437 70 I N 2.887 123.374 120.570 -0.137 0.000 2.689 70 I HA 0.470 4.677 4.170 0.062 0.000 0.299 70 I C -0.011 176.089 176.117 -0.030 0.000 1.059 70 I CA -0.474 60.794 61.300 -0.053 0.000 1.055 70 I CB 2.448 40.374 38.000 -0.123 0.000 1.243 70 I HN 0.567 nan 8.210 nan 0.000 0.425 71 S N 3.661 119.359 115.700 -0.003 0.000 2.429 71 S HA 0.641 5.148 4.470 0.062 0.000 0.302 71 S C -0.573 174.010 174.600 -0.028 0.000 1.115 71 S CA -0.379 57.823 58.200 0.003 0.000 1.095 71 S CB 0.425 63.635 63.200 0.017 0.000 0.987 71 S HN 0.654 nan 8.310 nan 0.000 0.474 72 S N 3.488 119.177 115.700 -0.019 0.000 2.614 72 S HA 0.452 4.959 4.470 0.062 0.000 0.275 72 S C -0.752 173.854 174.600 0.010 0.000 1.161 72 S CA -0.792 57.365 58.200 -0.072 0.000 0.969 72 S CB 0.306 63.487 63.200 -0.031 0.000 1.059 72 S HN 0.952 nan 8.310 nan 0.000 0.482 73 H N 2.294 121.368 119.070 0.005 0.000 2.592 73 H HA -0.145 4.448 4.556 0.062 0.000 0.323 73 H C 0.448 175.782 175.328 0.010 0.000 1.117 73 H CA 0.911 56.963 56.048 0.006 0.000 1.120 73 H CB -1.613 28.150 29.762 0.002 0.000 1.561 73 H HN 0.931 nan 8.280 nan 0.000 0.409 74 K N -2.285 118.161 120.400 0.077 0.000 3.495 74 K HA -0.269 4.088 4.320 0.062 0.000 0.315 74 K C 0.080 176.717 176.600 0.061 0.000 1.301 74 K CA 1.760 58.082 56.287 0.059 0.000 0.985 74 K CB -0.476 32.060 32.500 0.060 0.000 1.244 74 K HN 0.522 nan 8.250 nan 0.000 0.433 75 K N 0.071 120.516 120.400 0.074 0.000 2.238 75 K HA 0.487 4.844 4.320 0.062 0.000 0.239 75 K C -0.516 176.128 176.600 0.072 0.000 0.987 75 K CA -0.793 55.537 56.287 0.072 0.000 0.857 75 K CB 1.984 34.531 32.500 0.077 0.000 1.154 75 K HN 0.017 nan 8.250 nan 0.000 0.439 76 c N 1.922 120.579 118.600 0.097 0.000 2.281 76 c HA 0.314 4.921 4.570 0.062 0.000 0.323 76 c C -0.389 173.811 174.090 0.183 0.000 1.270 76 c CA -0.920 55.485 56.329 0.127 0.000 1.559 76 c CB -0.234 42.390 42.510 0.191 0.000 2.239 76 c HN 0.718 nan 8.230 nan 0.000 0.488 77 E N 1.667 121.931 120.200 0.106 0.000 2.175 77 E HA 0.394 4.782 4.350 0.062 0.000 0.278 77 E C -1.390 175.263 176.600 0.089 0.000 0.969 77 E CA -0.246 56.228 56.400 0.122 0.000 0.796 77 E CB 1.410 31.134 29.700 0.040 0.000 1.104 77 E HN 0.646 nan 8.360 nan 0.000 0.395 78 Y N 1.260 121.548 120.300 -0.019 0.000 2.335 78 Y HA 0.313 4.900 4.550 0.063 0.000 0.338 78 Y C 0.319 176.199 175.900 -0.035 0.000 0.977 78 Y CA -0.654 57.429 58.100 -0.027 0.000 1.114 78 Y CB 1.995 40.439 38.460 -0.027 0.000 1.182 78 Y HN 0.448 nan 8.280 nan 0.000 0.463 79 T N 1.661 116.243 114.554 0.046 0.000 2.906 79 T HA 0.809 5.196 4.350 0.062 0.000 0.295 79 T C -0.879 173.814 174.700 -0.012 0.000 1.061 79 T CA -0.780 61.329 62.100 0.015 0.000 1.000 79 T CB 1.821 70.676 68.868 -0.022 0.000 1.103 79 T HN 0.447 nan 8.240 nan 0.000 0.486 80 I N 0.810 121.374 120.570 -0.010 0.000 2.730 80 I HA 0.773 4.981 4.170 0.062 0.000 0.298 80 I C -0.285 175.816 176.117 -0.026 0.000 1.089 80 I CA -1.343 59.937 61.300 -0.033 0.000 1.041 80 I CB 2.149 40.144 38.000 -0.008 0.000 1.235 80 I HN 1.043 nan 8.210 nan 0.000 0.423 81 A N 2.718 125.503 122.820 -0.058 0.000 2.556 81 A HA 0.842 5.200 4.320 0.062 0.000 0.294 81 A C -0.930 176.665 177.584 0.019 0.000 1.091 81 A CA -0.532 51.514 52.037 0.014 0.000 0.704 81 A CB 1.954 20.992 19.000 0.063 0.000 1.300 81 A HN 0.576 nan 8.150 nan 0.000 0.406 82 T N 1.607 116.267 114.554 0.176 0.000 2.770 82 T HA 0.504 4.891 4.350 0.062 0.000 0.283 82 T C -0.868 174.153 174.700 0.535 0.000 0.988 82 T CA 0.171 62.418 62.100 0.246 0.000 0.957 82 T CB -0.017 68.974 68.868 0.205 0.000 0.930 82 T HN 0.359 nan 8.240 nan 0.000 0.443 83 F N 2.883 122.995 119.950 0.270 0.000 2.371 83 F HA 0.394 4.957 4.527 0.060 0.000 0.363 83 F C 0.310 176.377 175.800 0.444 0.000 1.122 83 F CA -1.075 57.134 58.000 0.348 0.000 1.129 83 F CB 1.067 40.209 39.000 0.238 0.000 1.173 83 F HN 0.167 nan 8.300 nan 0.000 0.489 84 V N 5.687 125.934 119.914 0.556 0.000 2.465 84 V HA 0.201 4.358 4.120 0.062 0.000 0.279 84 V C -2.063 174.259 176.094 0.380 0.000 1.045 84 V CA -2.235 60.309 62.300 0.405 0.000 0.938 84 V CB 1.212 33.181 31.823 0.244 0.000 0.986 84 V HN 0.518 nan 8.190 nan 0.000 0.467 85 P HA 0.068 nan 4.420 nan 0.000 0.263 85 P C 0.409 177.630 177.300 -0.133 0.000 1.175 85 P CA 0.728 63.775 63.100 -0.087 0.000 0.761 85 P CB 0.500 32.178 31.700 -0.036 0.000 0.794 86 G N 0.989 109.608 108.800 -0.301 0.000 2.695 86 G HA2 0.234 4.231 3.960 0.062 0.000 0.213 86 G HA3 0.234 4.231 3.960 0.062 0.000 0.213 86 G C 1.150 175.953 174.900 -0.161 0.000 1.406 86 G CA 0.112 45.098 45.100 -0.190 0.000 1.049 86 G HN 0.442 nan 8.290 nan 0.000 0.573 87 S N -1.680 113.938 115.700 -0.137 0.000 2.453 87 S HA 0.083 4.591 4.470 0.062 0.000 0.231 87 S C 0.836 175.365 174.600 -0.118 0.000 1.005 87 S CA 0.829 58.966 58.200 -0.106 0.000 0.949 87 S CB -0.118 63.030 63.200 -0.087 0.000 0.774 87 S HN 0.534 nan 8.310 nan 0.000 0.510 88 Q N 0.555 120.255 119.800 -0.166 0.000 2.421 88 Q HA 0.472 4.849 4.340 0.062 0.000 0.280 88 Q C -3.179 172.690 176.000 -0.220 0.000 1.085 88 Q CA -2.641 53.069 55.803 -0.155 0.000 0.807 88 Q CB 1.928 30.584 28.738 -0.136 0.000 1.405 88 Q HN 0.048 nan 8.270 nan 0.000 0.419 89 P HA 0.033 nan 4.420 nan 0.000 0.261 89 P C 0.329 177.481 177.300 -0.245 0.000 1.203 89 P CA 1.127 64.176 63.100 -0.086 0.000 0.767 89 P CB 0.226 31.973 31.700 0.079 0.000 0.785 90 G N 2.186 110.585 108.800 -0.669 0.000 2.192 90 G HA2 -0.152 3.846 3.960 0.062 0.000 0.193 90 G HA3 -0.152 3.846 3.960 0.062 0.000 0.193 90 G C -0.144 174.283 174.900 -0.787 0.000 0.999 90 G CA -0.472 43.926 45.100 -1.171 0.000 0.659 90 G HN 0.518 nan 8.290 nan 0.000 0.503 91 E N -0.547 119.162 120.200 -0.817 0.000 2.212 91 E HA 0.745 5.132 4.350 0.062 0.000 0.268 91 E C -1.088 174.951 176.600 -0.935 0.000 0.902 91 E CA -0.693 55.349 56.400 -0.598 0.000 0.779 91 E CB 1.685 31.164 29.700 -0.368 0.000 1.172 91 E HN 0.135 nan 8.360 nan 0.000 0.409 92 F N -0.192 119.650 119.950 -0.179 0.000 2.643 92 F HA 0.409 4.972 4.527 0.059 0.000 0.314 92 F C 0.358 176.060 175.800 -0.163 0.000 1.096 92 F CA -0.729 57.208 58.000 -0.105 0.000 0.953 92 F CB 2.068 41.050 39.000 -0.029 0.000 1.345 92 F HN 0.355 nan 8.300 nan 0.000 0.468 93 T N -1.203 113.431 114.554 0.134 0.000 2.888 93 T HA 0.729 5.116 4.350 0.062 0.000 0.288 93 T C -0.884 173.938 174.700 0.204 0.000 1.063 93 T CA -0.919 61.246 62.100 0.108 0.000 1.010 93 T CB 1.531 70.456 68.868 0.094 0.000 1.214 93 T HN 0.589 nan 8.240 nan 0.000 0.533 94 L N 1.037 122.415 121.223 0.258 0.000 2.399 94 L HA 0.574 4.951 4.340 0.062 0.000 0.266 94 L C 1.490 178.498 176.870 0.230 0.000 1.114 94 L CA -0.525 54.490 54.840 0.293 0.000 0.804 94 L CB 0.894 43.080 42.059 0.211 0.000 1.146 94 L HN 1.084 nan 8.230 nan 0.000 0.451 95 G N 1.960 110.905 108.800 0.241 0.000 2.529 95 G HA2 0.019 4.016 3.960 0.062 0.000 0.234 95 G HA3 0.019 4.016 3.960 0.062 0.000 0.234 95 G C -0.020 174.955 174.900 0.125 0.000 1.527 95 G CA -0.447 44.759 45.100 0.177 0.000 1.062 95 G HN 0.683 nan 8.290 nan 0.000 0.558 105 S N 0.524 116.284 115.700 0.099 0.000 2.511 105 S HA 0.475 4.982 4.470 0.062 0.000 0.283 105 S C -2.186 172.513 174.600 0.165 0.000 1.078 105 S CA -0.553 57.708 58.200 0.101 0.000 0.994 105 S CB 0.350 63.584 63.200 0.056 0.000 1.171 105 S HN 0.724 nan 8.310 nan 0.000 0.444 106 Y N 4.566 124.864 120.300 -0.003 0.000 2.352 106 Y HA 0.754 5.342 4.550 0.063 0.000 0.339 106 Y C -0.911 174.960 175.900 -0.048 0.000 0.992 106 Y CA -1.022 57.063 58.100 -0.024 0.000 1.100 106 Y CB 1.371 39.839 38.460 0.013 0.000 1.192 106 Y HN 0.698 nan 8.280 nan 0.000 0.458 107 L N 6.674 127.633 121.223 -0.440 0.000 2.381 107 L HA 0.693 5.070 4.340 0.062 0.000 0.274 107 L C -1.861 174.692 176.870 -0.528 0.000 0.988 107 L CA -0.669 53.964 54.840 -0.344 0.000 0.824 107 L CB 1.707 43.671 42.059 -0.158 0.000 1.263 107 L HN 0.404 nan 8.230 nan 0.000 0.410 108 V N 5.625 125.292 119.914 -0.411 0.000 2.495 108 V HA 0.649 4.807 4.120 0.062 0.000 0.298 108 V C -0.354 175.596 176.094 -0.241 0.000 1.031 108 V CA -0.615 61.417 62.300 -0.447 0.000 0.871 108 V CB 1.690 33.248 31.823 -0.442 0.000 0.988 108 V HN 0.813 nan 8.190 nan 0.000 0.432 109 R N 3.726 124.077 120.500 -0.248 0.000 2.502 109 R HA 0.564 4.941 4.340 0.062 0.000 0.298 109 R C -1.673 174.484 176.300 -0.238 0.000 1.018 109 R CA -0.498 55.488 56.100 -0.191 0.000 0.899 109 R CB 1.939 32.184 30.300 -0.091 0.000 1.181 109 R HN 0.526 nan 8.270 nan 0.000 0.444 110 V N 5.949 125.652 119.914 -0.351 0.000 2.421 110 V HA 0.007 4.164 4.120 0.062 0.000 0.271 110 V C 1.341 177.291 176.094 -0.240 0.000 1.031 110 V CA 0.031 62.107 62.300 -0.373 0.000 1.032 110 V CB 1.151 32.596 31.823 -0.629 0.000 1.009 110 V HN 0.707 nan 8.190 nan 0.000 0.477 111 V N 3.737 123.558 119.914 -0.156 0.000 2.346 111 V HA 0.028 4.185 4.120 0.062 0.000 0.244 111 V C 0.975 176.994 176.094 -0.126 0.000 1.037 111 V CA 1.702 63.925 62.300 -0.129 0.000 1.029 111 V CB 0.380 32.134 31.823 -0.116 0.000 0.663 111 V HN 0.844 nan 8.190 nan 0.000 0.454 112 S N -1.725 113.911 115.700 -0.105 0.000 2.542 112 S HA 0.559 5.066 4.470 0.062 0.000 0.276 112 S C -0.916 173.603 174.600 -0.135 0.000 1.148 112 S CA 0.025 58.187 58.200 -0.062 0.000 0.886 112 S CB 2.057 65.266 63.200 0.014 0.000 1.109 112 S HN 0.366 nan 8.310 nan 0.000 0.458 113 T N 1.671 116.050 114.554 -0.292 0.000 3.047 113 T HA 0.409 4.796 4.350 0.062 0.000 0.340 113 T C -1.218 173.085 174.700 -0.662 0.000 1.421 113 T CA -0.272 61.443 62.100 -0.643 0.000 1.090 113 T CB 1.336 69.913 68.868 -0.486 0.000 1.292 113 T HN 0.752 nan 8.240 nan 0.000 0.480 114 D N 2.096 122.118 120.400 -0.630 0.000 2.398 114 D HA 0.114 4.791 4.640 0.062 0.000 0.210 114 D C 0.754 177.077 176.300 0.038 0.000 1.094 114 D CA -0.010 53.874 54.000 -0.194 0.000 0.839 114 D CB -0.349 40.473 40.800 0.038 0.000 0.963 114 D HN 0.684 nan 8.370 nan 0.000 0.506 115 Y N -0.169 120.210 120.300 0.131 0.000 4.138 115 Y HA -0.332 4.253 4.550 0.059 0.000 0.347 115 Y C 1.033 176.992 175.900 0.097 0.000 1.116 115 Y CA 1.420 59.669 58.100 0.249 0.000 2.132 115 Y CB -1.930 36.614 38.460 0.140 0.000 0.967 115 Y HN 0.223 nan 8.280 nan 0.000 0.470 116 N N -0.759 118.061 118.700 0.199 0.000 2.184 116 N HA 0.103 4.880 4.740 0.062 0.000 0.206 116 N C 1.478 177.025 175.510 0.062 0.000 1.151 116 N CA 0.824 53.915 53.050 0.068 0.000 0.878 116 N CB 0.728 39.263 38.487 0.080 0.000 1.014 116 N HN 0.727 nan 8.380 nan 0.000 0.512 117 Q N -0.603 119.291 119.800 0.157 0.000 2.462 117 Q HA 0.075 4.453 4.340 0.062 0.000 0.194 117 Q C -0.657 175.589 176.000 0.409 0.000 0.694 117 Q CA -0.039 55.905 55.803 0.235 0.000 0.873 117 Q CB 0.748 29.650 28.738 0.273 0.000 1.261 117 Q HN 0.220 nan 8.270 nan 0.000 0.531 118 Y N -1.140 119.379 120.300 0.364 0.000 2.638 118 Y HA 0.855 5.423 4.550 0.031 0.000 0.339 118 Y C -1.571 174.452 175.900 0.204 0.000 1.084 118 Y CA -0.889 57.416 58.100 0.342 0.000 1.068 118 Y CB 1.555 40.113 38.460 0.164 0.000 1.294 118 Y HN 0.048 nan 8.280 nan 0.000 0.480 119 A N 1.451 124.180 122.820 -0.152 0.000 2.540 119 A HA 0.659 5.016 4.320 0.062 0.000 0.297 119 A C -2.264 175.315 177.584 -0.009 0.000 1.056 119 A CA -0.683 51.154 52.037 -0.333 0.000 0.700 119 A CB 1.367 19.944 19.000 -0.706 0.000 1.280 119 A HN 0.791 nan 8.150 nan 0.000 0.398 120 V N 2.462 122.401 119.914 0.042 0.000 2.417 120 V HA 0.626 4.783 4.120 0.062 0.000 0.291 120 V C -0.416 175.679 176.094 0.002 0.000 1.024 120 V CA -0.386 61.956 62.300 0.070 0.000 0.861 120 V CB 1.444 33.328 31.823 0.102 0.000 0.985 120 V HN 0.754 nan 8.190 nan 0.000 0.436 121 V N 5.213 125.133 119.914 0.010 0.000 2.789 121 V HA 0.514 4.671 4.120 0.062 0.000 0.311 121 V C -0.837 175.235 176.094 -0.037 0.000 1.073 121 V CA -0.766 61.474 62.300 -0.100 0.000 0.921 121 V CB 2.075 33.795 31.823 -0.171 0.000 1.009 121 V HN 0.711 nan 8.190 nan 0.000 0.426 122 F N 4.561 124.312 119.950 -0.332 0.000 2.443 122 F HA 0.828 5.391 4.527 0.061 0.000 0.335 122 F C -1.203 174.308 175.800 -0.480 0.000 1.104 122 F CA -0.725 57.176 58.000 -0.164 0.000 1.013 122 F CB 1.135 40.109 39.000 -0.044 0.000 1.136 122 F HN 0.362 nan 8.300 nan 0.000 0.470 123 F N 4.781 124.302 119.950 -0.716 0.000 2.540 123 F HA 0.510 5.074 4.527 0.062 0.000 0.317 123 F C -0.587 174.569 175.800 -1.074 0.000 1.104 123 F CA -0.960 56.619 58.000 -0.701 0.000 0.913 123 F CB 2.150 41.011 39.000 -0.233 0.000 1.170 123 F HN 0.364 nan 8.300 nan 0.000 0.450 124 K N 3.550 123.462 120.400 -0.813 0.000 2.581 124 K HA 0.597 4.954 4.320 0.062 0.000 0.249 124 K C -2.321 174.010 176.600 -0.448 0.000 0.966 124 K CA -0.731 55.172 56.287 -0.640 0.000 0.811 124 K CB 2.015 34.310 32.500 -0.341 0.000 1.223 124 K HN 0.666 nan 8.250 nan 0.000 0.438 125 L N 3.667 124.631 121.223 -0.433 0.000 2.322 125 L HA 0.831 5.208 4.340 0.062 0.000 0.281 125 L C -1.228 175.637 176.870 -0.008 0.000 1.014 125 L CA 0.031 54.861 54.840 -0.016 0.000 0.815 125 L CB 1.575 43.713 42.059 0.133 0.000 1.247 125 L HN 0.832 nan 8.230 nan 0.000 0.421 129 N N 0.824 119.561 118.700 0.063 0.000 2.270 129 N HA -0.003 4.774 4.740 0.062 0.000 0.181 129 N C 1.208 176.764 175.510 0.075 0.000 1.016 129 N CA 1.193 54.278 53.050 0.059 0.000 0.870 129 N CB -0.034 38.477 38.487 0.041 0.000 0.979 129 N HN 0.455 nan 8.380 nan 0.000 0.431 130 A N 1.337 124.213 122.820 0.093 0.000 2.370 130 A HA 0.010 4.368 4.320 0.062 0.000 0.238 130 A C 0.508 178.230 177.584 0.230 0.000 1.289 130 A CA -0.378 51.728 52.037 0.114 0.000 0.885 130 A CB -0.698 18.352 19.000 0.083 0.000 0.961 130 A HN 0.416 nan 8.150 nan 0.000 0.499 131 E N 0.078 120.401 120.200 0.206 0.000 2.565 131 E HA 0.159 4.546 4.350 0.062 0.000 0.268 131 E C -0.296 176.521 176.600 0.362 0.000 1.000 131 E CA 0.543 57.083 56.400 0.234 0.000 0.964 131 E CB 0.011 29.793 29.700 0.138 0.000 0.955 131 E HN 0.834 nan 8.360 nan 0.000 0.459 132 F N 0.064 120.085 119.950 0.118 0.000 2.952 132 F HA 0.577 5.140 4.527 0.061 0.000 0.329 132 F C -2.199 173.705 175.800 0.174 0.000 1.137 132 F CA -1.521 56.545 58.000 0.110 0.000 0.889 132 F CB 0.672 39.692 39.000 0.033 0.000 1.335 132 F HN 0.485 nan 8.300 nan 0.000 0.449 133 F N 0.631 120.492 119.950 -0.149 0.000 2.613 133 F HA 1.050 5.613 4.527 0.060 0.000 0.310 133 F C -1.090 174.714 175.800 0.007 0.000 1.085 133 F CA -1.049 56.731 58.000 -0.366 0.000 0.945 133 F CB 1.655 40.493 39.000 -0.269 0.000 1.298 133 F HN 1.286 nan 8.300 nan 0.000 0.455 134 A N 2.686 125.478 122.820 -0.047 0.000 2.612 134 A HA 0.803 5.160 4.320 0.062 0.000 0.293 134 A C -1.629 176.110 177.584 0.259 0.000 1.075 134 A CA -0.564 51.506 52.037 0.055 0.000 0.680 134 A CB 1.536 20.657 19.000 0.201 0.000 1.279 134 A HN 1.461 nan 8.150 nan 0.000 0.411 135 I N -0.859 119.906 120.570 0.324 0.000 2.582 135 I HA 0.856 5.063 4.170 0.062 0.000 0.292 135 I C -0.231 176.175 176.117 0.482 0.000 1.066 135 I CA -0.519 61.074 61.300 0.488 0.000 1.053 135 I CB 2.333 40.672 38.000 0.565 0.000 1.241 135 I HN 0.709 nan 8.210 nan 0.000 0.421 136 T N 3.297 118.066 114.554 0.359 0.000 2.912 136 T HA 0.677 5.064 4.350 0.062 0.000 0.288 136 T C -0.563 174.011 174.700 -0.210 0.000 1.030 136 T CA -0.695 61.399 62.100 -0.010 0.000 1.020 136 T CB 2.334 70.984 68.868 -0.365 0.000 1.056 136 T HN 0.743 nan 8.240 nan 0.000 0.480 137 I N 2.518 122.732 120.570 -0.594 0.000 2.382 137 I HA 0.475 4.683 4.170 0.062 0.000 0.285 137 I C -1.532 174.457 176.117 -0.215 0.000 1.007 137 I CA -1.151 59.874 61.300 -0.458 0.000 1.142 137 I CB 0.526 38.093 38.000 -0.722 0.000 1.289 137 I HN 0.648 nan 8.210 nan 0.000 0.453 138 Y N 5.326 125.591 120.300 -0.060 0.000 2.320 138 Y HA 0.671 5.255 4.550 0.058 0.000 0.324 138 Y C 0.869 176.914 175.900 0.242 0.000 1.190 138 Y CA -0.649 57.465 58.100 0.024 0.000 1.215 138 Y CB 1.759 40.087 38.460 -0.219 0.000 1.221 138 Y HN 0.561 nan 8.280 nan 0.000 0.486 139 G N 1.978 111.109 108.800 0.553 0.000 2.482 139 G HA2 0.372 4.369 3.960 0.062 0.000 0.317 139 G HA3 0.372 4.369 3.960 0.062 0.000 0.317 139 G C 0.232 175.439 174.900 0.512 0.000 1.241 139 G CA -0.774 44.625 45.100 0.499 0.000 0.967 139 G HN 0.476 nan 8.290 nan 0.000 0.482 140 R N -0.263 120.425 120.500 0.314 0.000 2.235 140 R HA 0.038 4.415 4.340 0.062 0.000 0.213 140 R C 1.460 177.900 176.300 0.234 0.000 1.059 140 R CA 0.972 57.093 56.100 0.035 0.000 0.997 140 R CB -0.345 29.868 30.300 -0.145 0.000 0.884 140 R HN 0.708 nan 8.270 nan 0.000 0.462 141 T N -3.390 111.319 114.554 0.258 0.000 2.910 141 T HA 0.351 4.738 4.350 0.062 0.000 0.287 141 T C 0.623 175.322 174.700 -0.002 0.000 1.050 141 T CA -0.852 61.316 62.100 0.112 0.000 1.011 141 T CB 2.118 70.999 68.868 0.022 0.000 1.195 141 T HN -0.149 nan 8.240 nan 0.000 0.540 142 K N 0.415 120.605 120.400 -0.350 0.000 2.525 142 K HA 0.148 4.505 4.320 0.062 0.000 0.192 142 K C 0.238 176.792 176.600 -0.077 0.000 1.029 142 K CA 0.542 56.643 56.287 -0.309 0.000 1.029 142 K CB 0.059 32.294 32.500 -0.442 0.000 0.814 142 K HN 0.572 nan 8.250 nan 0.000 0.503 143 E N 0.491 120.678 120.200 -0.022 0.000 2.383 143 E HA 0.436 4.823 4.350 0.062 0.000 0.275 143 E C -1.003 175.625 176.600 0.047 0.000 0.918 143 E CA -0.694 55.711 56.400 0.009 0.000 0.764 143 E CB 2.413 32.102 29.700 -0.018 0.000 1.252 143 E HN -0.075 nan 8.360 nan 0.000 0.449 144 L N 0.810 122.058 121.223 0.042 0.000 2.393 144 L HA 0.612 4.989 4.340 0.062 0.000 0.260 144 L C -0.243 176.635 176.870 0.012 0.000 1.002 144 L CA -1.103 53.769 54.840 0.054 0.000 0.818 144 L CB 2.046 44.154 42.059 0.083 0.000 1.369 144 L HN 0.677 nan 8.230 nan 0.000 0.412 145 A N 0.983 123.810 122.820 0.012 0.000 2.520 145 A HA 0.161 4.518 4.320 0.062 0.000 0.235 145 A C 1.247 178.814 177.584 -0.029 0.000 1.065 145 A CA 0.296 52.328 52.037 -0.008 0.000 0.764 145 A CB 0.351 19.350 19.000 -0.002 0.000 1.002 145 A HN 0.840 nan 8.150 nan 0.000 0.502 146 S N 0.726 116.402 115.700 -0.041 0.000 2.374 146 S HA -0.192 4.315 4.470 0.062 0.000 0.227 146 S C 1.752 176.330 174.600 -0.036 0.000 1.037 146 S CA 2.028 60.193 58.200 -0.059 0.000 1.024 146 S CB -0.399 62.769 63.200 -0.054 0.000 0.861 146 S HN 0.825 nan 8.310 nan 0.000 0.456 147 E N 0.765 120.951 120.200 -0.023 0.000 2.070 147 E HA -0.167 4.220 4.350 0.062 0.000 0.197 147 E C 2.053 178.646 176.600 -0.012 0.000 1.004 147 E CA 1.199 57.591 56.400 -0.013 0.000 0.805 147 E CB -0.336 29.355 29.700 -0.016 0.000 0.744 147 E HN 0.450 nan 8.360 nan 0.000 0.451 148 L N 0.711 121.914 121.223 -0.033 0.000 2.056 148 L HA -0.174 4.204 4.340 0.062 0.000 0.207 148 L C 2.391 179.291 176.870 0.050 0.000 1.078 148 L CA 1.189 55.994 54.840 -0.058 0.000 0.749 148 L CB -0.363 41.619 42.059 -0.128 0.000 0.901 148 L HN 0.050 nan 8.230 nan 0.000 0.433 149 K N -0.319 120.120 120.400 0.065 0.000 2.097 149 K HA -0.148 4.209 4.320 0.062 0.000 0.205 149 K C 2.073 178.827 176.600 0.255 0.000 1.050 149 K CA 0.915 57.309 56.287 0.180 0.000 0.938 149 K CB -0.034 32.416 32.500 -0.084 0.000 0.718 149 K HN 0.193 nan 8.250 nan 0.000 0.442 150 E N 1.033 121.300 120.200 0.112 0.000 2.077 150 E HA -0.180 4.207 4.350 0.062 0.000 0.193 150 E C 1.736 178.428 176.600 0.153 0.000 0.989 150 E CA 1.158 57.627 56.400 0.114 0.000 0.800 150 E CB -0.333 29.397 29.700 0.050 0.000 0.746 150 E HN 0.235 nan 8.360 nan 0.000 0.452 151 N N 0.013 118.794 118.700 0.134 0.000 2.166 151 N HA -0.141 4.636 4.740 0.062 0.000 0.186 151 N C 1.568 177.217 175.510 0.232 0.000 1.019 151 N CA 0.777 53.906 53.050 0.132 0.000 0.856 151 N CB -0.280 38.241 38.487 0.056 0.000 0.993 151 N HN 0.123 nan 8.380 nan 0.000 0.426 152 F N 0.430 120.466 119.950 0.143 0.000 2.186 152 F HA 0.023 4.584 4.527 0.058 0.000 0.299 152 F C 1.777 177.733 175.800 0.259 0.000 1.090 152 F CA 0.950 59.083 58.000 0.221 0.000 1.307 152 F CB -0.041 39.095 39.000 0.226 0.000 1.019 152 F HN 0.033 nan 8.300 nan 0.000 0.489 153 I N 0.307 121.007 120.570 0.216 0.000 2.202 153 I HA -0.271 3.936 4.170 0.062 0.000 0.242 153 I C 2.534 178.655 176.117 0.006 0.000 1.091 153 I CA 1.284 62.630 61.300 0.077 0.000 1.368 153 I CB -0.460 37.668 38.000 0.213 0.000 1.058 153 I HN 0.057 nan 8.210 nan 0.000 0.410 154 R N -0.073 120.471 120.500 0.073 0.000 2.081 154 R HA -0.196 4.181 4.340 0.062 0.000 0.235 154 R C 2.361 178.690 176.300 0.049 0.000 1.131 154 R CA 1.671 57.804 56.100 0.056 0.000 0.960 154 R CB -0.530 29.817 30.300 0.078 0.000 0.856 154 R HN 0.251 nan 8.270 nan 0.000 0.436 155 F N 1.657 121.575 119.950 -0.054 0.000 2.134 155 F HA -0.193 4.378 4.527 0.073 0.000 0.299 155 F C 2.222 177.957 175.800 -0.110 0.000 1.097 155 F CA 1.516 59.479 58.000 -0.062 0.000 1.264 155 F CB -0.327 38.659 39.000 -0.024 0.000 1.001 155 F HN -0.140 nan 8.300 nan 0.000 0.479 156 S N 0.434 115.956 115.700 -0.297 0.000 2.370 156 S HA -0.225 4.282 4.470 0.062 0.000 0.226 156 S C 1.895 176.347 174.600 -0.248 0.000 1.033 156 S CA 1.614 59.590 58.200 -0.373 0.000 1.011 156 S CB -0.377 62.558 63.200 -0.442 0.000 0.852 156 S HN 0.425 nan 8.310 nan 0.000 0.457 157 K N 1.406 121.705 120.400 -0.169 0.000 2.211 157 K HA -0.037 4.320 4.320 0.062 0.000 0.203 157 K C 2.374 178.896 176.600 -0.130 0.000 1.050 157 K CA 1.384 57.607 56.287 -0.107 0.000 0.945 157 K CB -0.253 32.215 32.500 -0.054 0.000 0.732 157 K HN 0.491 nan 8.250 nan 0.000 0.451 158 S N 0.722 116.306 115.700 -0.192 0.000 2.515 158 S HA 0.001 4.508 4.470 0.062 0.000 0.231 158 S C 1.571 176.024 174.600 -0.246 0.000 0.987 158 S CA 0.491 58.575 58.200 -0.194 0.000 0.936 158 S CB -0.191 62.905 63.200 -0.174 0.000 0.766 158 S HN 0.208 nan 8.310 nan 0.000 0.528 159 L N 0.736 121.784 121.223 -0.292 0.000 2.628 159 L HA 0.397 4.774 4.340 0.062 0.000 0.229 159 L C 1.632 178.452 176.870 -0.082 0.000 1.137 159 L CA 0.279 54.981 54.840 -0.231 0.000 0.909 159 L CB -0.406 41.517 42.059 -0.226 0.000 1.137 159 L HN 0.570 nan 8.230 nan 0.000 0.470 160 G N 0.768 109.525 108.800 -0.071 0.000 2.141 160 G HA2 -0.245 3.752 3.960 0.062 0.000 0.231 160 G HA3 -0.245 3.752 3.960 0.062 0.000 0.231 160 G C 0.013 174.909 174.900 -0.005 0.000 0.984 160 G CA -0.387 44.698 45.100 -0.025 0.000 0.660 160 G HN 0.218 nan 8.290 nan 0.000 0.525 161 L N 2.570 123.784 121.223 -0.015 0.000 2.262 161 L HA 0.423 4.801 4.340 0.062 0.000 0.288 161 L C -1.465 175.387 176.870 -0.031 0.000 1.035 161 L CA -2.150 52.658 54.840 -0.054 0.000 0.820 161 L CB 1.469 43.498 42.059 -0.051 0.000 1.204 161 L HN -0.017 nan 8.230 nan 0.000 0.424 162 P HA 0.082 nan 4.420 nan 0.000 0.274 162 P C 0.193 177.545 177.300 0.087 0.000 1.256 162 P CA -0.387 62.745 63.100 0.052 0.000 0.795 162 P CB 1.079 32.829 31.700 0.083 0.000 1.038 163 E N 0.534 120.777 120.200 0.071 0.000 2.160 163 E HA -0.192 4.195 4.350 0.062 0.000 0.195 163 E C 1.489 178.133 176.600 0.074 0.000 0.991 163 E CA 1.151 57.596 56.400 0.075 0.000 0.810 163 E CB -0.264 29.482 29.700 0.075 0.000 0.742 163 E HN 0.545 nan 8.360 nan 0.000 0.466 164 N N 0.343 119.084 118.700 0.069 0.000 2.571 164 N HA -0.155 4.622 4.740 0.062 0.000 0.189 164 N C 0.731 176.169 175.510 -0.119 0.000 1.154 164 N CA 0.788 53.831 53.050 -0.013 0.000 0.907 164 N CB -0.146 38.316 38.487 -0.041 0.000 0.977 164 N HN 0.316 nan 8.380 nan 0.000 0.449 165 H N -0.055 119.002 119.070 -0.021 0.000 2.487 165 H HA 0.392 4.985 4.556 0.061 0.000 0.290 165 H C -0.201 175.089 175.328 -0.064 0.000 1.081 165 H CA -0.181 55.838 56.048 -0.048 0.000 1.116 165 H CB 0.777 30.501 29.762 -0.063 0.000 1.560 165 H HN 0.179 nan 8.280 nan 0.000 0.548 166 I N 1.720 122.301 120.570 0.018 0.000 2.466 166 I HA 0.232 4.439 4.170 0.062 0.000 0.289 166 I C -0.291 175.779 176.117 -0.078 0.000 1.026 166 I CA -1.095 60.181 61.300 -0.040 0.000 1.078 166 I CB 2.376 40.359 38.000 -0.028 0.000 1.249 166 I HN -0.197 nan 8.210 nan 0.000 0.429 167 V N 2.002 121.814 119.914 -0.171 0.000 2.962 167 V HA 0.619 4.776 4.120 0.062 0.000 0.313 167 V C -1.279 174.595 176.094 -0.367 0.000 1.099 167 V CA -0.783 61.438 62.300 -0.133 0.000 0.971 167 V CB 2.217 34.024 31.823 -0.028 0.000 1.028 167 V HN 0.491 nan 8.190 nan 0.000 0.430 168 F N 2.256 122.262 119.950 0.094 0.000 2.434 168 F HA 0.628 5.190 4.527 0.059 0.000 0.367 168 F C -2.253 173.580 175.800 0.055 0.000 1.093 168 F CA -2.003 56.040 58.000 0.071 0.000 1.085 168 F CB 1.562 40.601 39.000 0.065 0.000 1.322 168 F HN 0.355 nan 8.300 nan 0.000 0.452 169 P HA -0.049 nan 4.420 nan 0.000 0.263 169 P C -0.421 176.952 177.300 0.122 0.000 1.175 169 P CA 0.014 63.191 63.100 0.128 0.000 0.761 169 P CB 0.530 32.306 31.700 0.126 0.000 0.794 170 V N 6.640 126.611 119.914 0.095 0.000 2.479 170 V HA 0.106 4.263 4.120 0.062 0.000 0.281 170 V C -1.872 174.251 176.094 0.048 0.000 1.031 170 V CA -1.327 61.012 62.300 0.066 0.000 1.038 170 V CB 0.315 32.166 31.823 0.047 0.000 0.981 170 V HN 0.554 nan 8.190 nan 0.000 0.478 171 P HA 0.220 nan 4.420 nan 0.000 0.267 171 P C -0.371 176.924 177.300 -0.008 0.000 1.209 171 P CA 0.280 63.374 63.100 -0.009 0.000 0.763 171 P CB 0.294 31.969 31.700 -0.042 0.000 0.816 172 I N -0.695 119.874 120.570 -0.003 0.000 2.846 172 I HA 0.508 4.715 4.170 0.062 0.000 0.307 172 I C 0.044 176.158 176.117 -0.006 0.000 1.053 172 I CA -0.829 60.473 61.300 0.004 0.000 1.050 172 I CB 2.430 40.444 38.000 0.024 0.000 1.239 172 I HN -0.005 nan 8.210 nan 0.000 0.439 173 D N 1.502 121.901 120.400 -0.002 0.000 2.366 173 D HA 0.060 4.737 4.640 0.062 0.000 0.205 173 D C 0.158 176.469 176.300 0.019 0.000 1.022 173 D CA 0.715 54.714 54.000 -0.001 0.000 0.868 173 D CB 0.410 41.207 40.800 -0.005 0.000 0.953 173 D HN 0.584 nan 8.370 nan 0.000 0.514 174 Q N -0.455 119.360 119.800 0.025 0.000 2.259 174 Q HA 0.243 4.620 4.340 0.062 0.000 0.249 174 Q C 0.797 176.826 176.000 0.049 0.000 0.914 174 Q CA -0.352 55.472 55.803 0.035 0.000 0.904 174 Q CB 1.965 30.721 28.738 0.030 0.000 1.213 174 Q HN 0.153 nan 8.270 nan 0.000 0.428 175 c N 0.103 118.738 118.600 0.059 0.000 5.388 175 c HA -0.245 4.362 4.570 0.062 0.000 0.313 175 c C 1.568 175.694 174.090 0.060 0.000 2.210 175 c CA 1.150 57.521 56.329 0.069 0.000 2.100 175 c CB -2.752 39.793 42.510 0.059 0.000 2.881 175 c HN 0.954 nan 8.230 nan 0.000 0.438 176 I N -2.233 118.389 120.570 0.086 0.000 3.968 176 I HA 0.283 4.490 4.170 0.062 0.000 0.328 176 I C 0.581 176.828 176.117 0.218 0.000 1.290 176 I CA 0.239 61.623 61.300 0.141 0.000 1.163 176 I CB -0.178 37.956 38.000 0.223 0.000 1.024 176 I HN 0.220 nan 8.210 nan 0.000 0.413 177 D N 0.000 120.488 120.400 0.146 0.000 6.856 177 D HA 0.000 4.677 4.640 0.062 0.000 0.175 177 D CA 0.000 54.084 54.000 0.140 0.000 0.868 177 D CB 0.000 40.842 40.800 0.071 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683