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 1mce_1_A DATA FIRST_RESID 1 DATA SEQUENCE PSALTQPPSA SGSLGQSVTI ScTGTSSDVG GYNYVSWYQQ HAGKAPKVII DATA SEQUENCE YEVNKRPSGV PDRFSGSKSG NTASLTVSGL QAEDEADYYc SSYEGSDNFV DATA SEQUENCE FGTGTKVTVL GQPKANPTVT LFPPSSEELQ ANKATLVcLI SDFYPGAVTV DATA SEQUENCE AWKADGSPVK AGVETTKPSK QSNNKYAASS YLSLTPEQWK SHRSYScQVT DATA SEQUENCE HEGSTVEKTV APTECS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.295 177.300 -0.008 0.000 1.155 1 P CA 0.000 63.092 63.100 -0.013 0.000 0.800 1 P CB 0.000 31.689 31.700 -0.019 0.000 0.726 2 S N -0.414 115.282 115.700 -0.007 0.000 2.651 2 S HA 0.740 5.210 4.470 -0.000 0.000 0.291 2 S C 0.047 174.648 174.600 0.002 0.000 1.141 2 S CA -0.321 57.879 58.200 -0.000 0.000 1.027 2 S CB 1.312 64.514 63.200 0.003 0.000 1.043 2 S HN 0.767 nan 8.310 nan 0.000 0.530 3 A N 1.676 124.501 122.820 0.008 0.000 2.491 3 A HA 0.353 4.673 4.320 -0.000 0.000 0.261 3 A C -0.090 177.505 177.584 0.018 0.000 1.101 3 A CA -0.396 51.650 52.037 0.014 0.000 0.772 3 A CB -0.705 18.306 19.000 0.019 0.000 1.043 3 A HN 0.662 nan 8.150 nan 0.000 0.501 4 L N 3.409 124.640 121.223 0.013 0.000 2.745 4 L HA -0.006 4.334 4.340 -0.000 0.000 0.273 4 L C 0.979 177.867 176.870 0.029 0.000 1.156 4 L CA 1.000 55.845 54.840 0.008 0.000 0.982 4 L CB -0.659 41.391 42.059 -0.015 0.000 1.295 4 L HN 0.749 nan 8.230 nan 0.000 0.483 5 T N 4.536 119.110 114.554 0.033 0.000 2.709 5 T HA 0.005 4.355 4.350 -0.000 0.000 0.269 5 T C 0.163 174.907 174.700 0.074 0.000 1.008 5 T CA 0.370 62.501 62.100 0.051 0.000 1.194 5 T CB -0.229 68.666 68.868 0.045 0.000 0.986 5 T HN 0.559 nan 8.240 nan 0.000 0.508 6 Q N 3.468 123.324 119.800 0.094 0.000 2.263 6 Q HA 0.290 4.630 4.340 -0.000 0.000 0.262 6 Q C -2.605 173.472 176.000 0.127 0.000 0.984 6 Q CA -2.169 53.715 55.803 0.135 0.000 0.813 6 Q CB 2.303 31.138 28.738 0.161 0.000 1.299 6 Q HN 0.348 nan 8.270 nan 0.000 0.428 7 P HA 0.038 nan 4.420 nan 0.000 0.266 7 P C -2.482 174.883 177.300 0.108 0.000 1.193 7 P CA -0.810 62.351 63.100 0.101 0.000 0.770 7 P CB 0.639 32.394 31.700 0.091 0.000 0.836 8 P HA 0.148 nan 4.420 nan 0.000 0.261 8 P C -0.156 177.195 177.300 0.085 0.000 1.268 8 P CA 0.402 63.557 63.100 0.092 0.000 0.833 8 P CB 0.579 32.325 31.700 0.077 0.000 1.231 9 S N -1.333 114.414 115.700 0.078 0.000 2.606 9 S HA 0.662 5.132 4.470 -0.000 0.000 0.290 9 S C -1.923 172.711 174.600 0.057 0.000 1.103 9 S CA -0.386 57.856 58.200 0.070 0.000 0.870 9 S CB 0.912 64.150 63.200 0.064 0.000 1.077 9 S HN 0.077 nan 8.310 nan 0.000 0.448 10 A N 2.167 125.017 122.820 0.050 0.000 2.427 10 A HA 0.856 5.176 4.320 -0.000 0.000 0.298 10 A C -0.164 177.437 177.584 0.028 0.000 1.036 10 A CA -0.474 51.580 52.037 0.027 0.000 0.701 10 A CB 1.453 20.453 19.000 0.000 0.000 1.250 10 A HN 0.976 nan 8.150 nan 0.000 0.412 11 S N 0.852 116.566 115.700 0.023 0.000 2.667 11 S HA 0.997 5.467 4.470 -0.000 0.000 0.292 11 S C 0.620 175.229 174.600 0.014 0.000 1.108 11 S CA -0.112 58.105 58.200 0.029 0.000 0.992 11 S CB 1.366 64.587 63.200 0.035 0.000 1.269 11 S HN 2.316 nan 8.310 nan 0.000 0.528 12 G N -0.353 108.458 108.800 0.017 0.000 2.601 12 G HA2 0.524 4.484 3.960 -0.000 0.000 0.080 12 G HA3 0.524 4.484 3.960 -0.000 0.000 0.080 12 G C -0.697 174.208 174.900 0.007 0.000 1.046 12 G CA 0.312 45.415 45.100 0.005 0.000 1.143 12 G HN 2.010 nan 8.290 nan 0.000 0.507 13 S N -1.775 113.925 115.700 -0.001 0.000 2.701 13 S HA 0.447 4.917 4.470 -0.000 0.000 0.267 13 S C -0.810 173.780 174.600 -0.016 0.000 1.034 13 S CA 0.083 58.281 58.200 -0.004 0.000 0.867 13 S CB 0.430 63.630 63.200 -0.000 0.000 1.123 13 S HN 2.126 nan 8.310 nan 0.000 0.470 14 L N 2.119 123.329 121.223 -0.022 0.000 2.737 14 L HA 0.386 4.726 4.340 -0.000 0.000 0.279 14 L C 1.453 178.305 176.870 -0.029 0.000 1.200 14 L CA 1.707 56.529 54.840 -0.030 0.000 0.952 14 L CB -0.584 41.456 42.059 -0.031 0.000 1.240 14 L HN 1.991 nan 8.230 nan 0.000 0.486 15 G N 2.689 111.466 108.800 -0.037 0.000 2.233 15 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.270 15 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.270 15 G C 0.344 175.224 174.900 -0.033 0.000 1.011 15 G CA 0.904 45.981 45.100 -0.039 0.000 0.762 15 G HN 0.808 nan 8.290 nan 0.000 0.511 16 Q N -0.975 118.807 119.800 -0.030 0.000 2.582 16 Q HA 0.749 5.089 4.340 -0.000 0.000 0.173 16 Q C 0.568 176.548 176.000 -0.034 0.000 1.068 16 Q CA 0.175 55.962 55.803 -0.026 0.000 0.917 16 Q CB 1.167 29.894 28.738 -0.018 0.000 2.945 16 Q HN 0.512 nan 8.270 nan 0.000 0.448 17 S N -1.587 114.093 115.700 -0.033 0.000 2.727 17 S HA 0.689 5.159 4.470 -0.000 0.000 0.278 17 S C -1.983 172.589 174.600 -0.047 0.000 1.186 17 S CA -0.572 57.602 58.200 -0.043 0.000 0.836 17 S CB 1.662 64.836 63.200 -0.045 0.000 1.186 17 S HN 0.405 nan 8.310 nan 0.000 0.499 18 V N 0.968 120.841 119.914 -0.068 0.000 3.177 18 V HA 0.683 4.803 4.120 -0.000 0.000 0.287 18 V C -1.715 174.310 176.094 -0.115 0.000 1.465 18 V CA -0.291 61.961 62.300 -0.079 0.000 1.020 18 V CB 2.268 34.044 31.823 -0.079 0.000 1.152 18 V HN 1.049 nan 8.190 nan 0.000 0.448 19 T N 5.773 120.265 114.554 -0.104 0.000 2.881 19 T HA 0.710 5.060 4.350 -0.000 0.000 0.291 19 T C -0.834 173.800 174.700 -0.109 0.000 0.990 19 T CA -0.189 61.832 62.100 -0.132 0.000 0.976 19 T CB 1.178 69.992 68.868 -0.091 0.000 0.970 19 T HN 0.491 nan 8.240 nan 0.000 0.438 20 I N 1.533 121.998 120.570 -0.176 0.000 2.530 20 I HA 0.517 4.687 4.170 -0.000 0.000 0.297 20 I C 0.179 176.366 176.117 0.118 0.000 1.011 20 I CA -0.800 60.469 61.300 -0.051 0.000 1.107 20 I CB 2.126 40.066 38.000 -0.100 0.000 1.285 20 I HN 0.457 nan 8.210 nan 0.000 0.436 21 S N 3.271 119.127 115.700 0.260 0.000 2.508 21 S HA 0.309 4.779 4.470 -0.000 0.000 0.284 21 S C -0.708 174.136 174.600 0.406 0.000 1.192 21 S CA -0.512 57.885 58.200 0.328 0.000 1.070 21 S CB 1.405 64.711 63.200 0.177 0.000 1.004 21 S HN 0.705 nan 8.310 nan 0.000 0.493 22 c N 4.272 123.093 118.600 0.368 0.000 2.239 22 c HA 0.656 5.225 4.570 -0.000 0.000 0.325 22 c C 0.039 174.174 174.090 0.075 0.000 1.231 22 c CA -0.189 56.176 56.329 0.060 0.000 1.652 22 c CB -1.160 41.245 42.510 -0.176 0.000 2.284 22 c HN 0.857 nan 8.230 nan 0.000 0.499 23 T N 4.838 119.422 114.554 0.050 0.000 2.809 23 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 23 T C 0.410 175.122 174.700 0.020 0.000 0.992 23 T CA -0.137 61.992 62.100 0.047 0.000 0.957 23 T CB 1.548 70.452 68.868 0.060 0.000 0.942 23 T HN 0.989 nan 8.240 nan 0.000 0.439 24 G N 1.948 110.756 108.800 0.014 0.000 2.933 24 G HA2 0.728 4.688 3.960 -0.000 0.000 0.203 24 G HA3 0.728 4.688 3.960 -0.000 0.000 0.203 24 G C -0.439 174.460 174.900 -0.002 0.000 1.170 24 G CA -0.319 44.780 45.100 -0.001 0.000 0.880 24 G HN 0.815 nan 8.290 nan 0.000 0.573 25 T N -2.272 112.274 114.554 -0.012 0.000 2.938 25 T HA 0.541 4.891 4.350 -0.000 0.000 0.285 25 T C 1.046 175.733 174.700 -0.022 0.000 1.028 25 T CA 0.411 62.501 62.100 -0.017 0.000 1.005 25 T CB 1.517 70.370 68.868 -0.026 0.000 1.157 25 T HN 0.276 nan 8.240 nan 0.000 0.550 26 S N 0.392 116.074 115.700 -0.031 0.000 2.537 26 S HA -0.054 4.415 4.470 -0.000 0.000 0.240 26 S C 1.948 176.504 174.600 -0.073 0.000 0.981 26 S CA 0.922 59.094 58.200 -0.048 0.000 0.948 26 S CB -0.675 62.495 63.200 -0.049 0.000 0.759 26 S HN 0.766 nan 8.310 nan 0.000 0.531 27 S N 1.469 117.133 115.700 -0.060 0.000 2.446 27 S HA -0.025 4.445 4.470 -0.000 0.000 0.225 27 S C 1.223 175.813 174.600 -0.016 0.000 1.016 27 S CA 0.952 59.110 58.200 -0.070 0.000 0.943 27 S CB -0.121 63.038 63.200 -0.069 0.000 0.786 27 S HN 0.815 nan 8.310 nan 0.000 0.508 28 D N 0.805 121.206 120.400 0.002 0.000 3.195 28 D HA 0.080 4.720 4.640 -0.000 0.000 0.245 28 D C 1.737 178.082 176.300 0.076 0.000 1.462 28 D CA 0.236 54.264 54.000 0.047 0.000 1.259 28 D CB -0.607 40.165 40.800 -0.047 0.000 1.199 28 D HN 0.186 nan 8.370 nan 0.000 0.345 29 V N 1.011 120.942 119.914 0.028 0.000 2.255 29 V HA 0.194 4.314 4.120 -0.000 0.000 0.243 29 V C 1.681 177.802 176.094 0.045 0.000 1.038 29 V CA 1.299 63.623 62.300 0.040 0.000 1.008 29 V CB -1.351 30.488 31.823 0.027 0.000 0.645 29 V HN 0.370 nan 8.190 nan 0.000 0.449 30 G N -0.806 108.003 108.800 0.015 0.000 2.390 30 G HA2 0.487 4.447 3.960 -0.000 0.000 0.270 30 G HA3 0.487 4.447 3.960 -0.000 0.000 0.270 30 G C 0.593 175.461 174.900 -0.052 0.000 1.211 30 G CA 0.644 45.738 45.100 -0.011 0.000 0.842 30 G HN 0.969 nan 8.290 nan 0.000 0.519 31 G N 1.155 109.891 108.800 -0.107 0.000 2.591 31 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.226 31 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.226 31 G C -0.388 174.371 174.900 -0.235 0.000 1.598 31 G CA -0.069 44.851 45.100 -0.300 0.000 1.349 31 G HN 1.000 nan 8.290 nan 0.000 0.493 32 Y N 1.180 121.429 120.300 -0.086 0.000 2.387 32 Y HA 0.742 5.292 4.550 0.000 0.000 0.336 32 Y C 1.016 176.897 175.900 -0.031 0.000 1.067 32 Y CA -1.252 56.778 58.100 -0.117 0.000 1.114 32 Y CB 1.125 39.365 38.460 -0.367 0.000 1.208 32 Y HN 0.297 nan 8.280 nan 0.000 0.458 33 N N 0.732 119.598 118.700 0.276 0.000 2.571 33 N HA -0.095 4.645 4.740 -0.000 0.000 0.189 33 N C -1.025 174.694 175.510 0.347 0.000 1.154 33 N CA 0.292 53.505 53.050 0.271 0.000 0.907 33 N CB -0.278 38.352 38.487 0.239 0.000 0.977 33 N HN 0.443 nan 8.380 nan 0.000 0.449 34 Y N -0.214 120.171 120.300 0.142 0.000 2.535 34 Y HA 0.436 4.986 4.550 -0.000 0.000 0.349 34 Y C -0.078 175.892 175.900 0.116 0.000 0.992 34 Y CA -1.937 56.230 58.100 0.113 0.000 1.248 34 Y CB -0.455 38.066 38.460 0.103 0.000 1.124 34 Y HN -0.325 nan 8.280 nan 0.000 0.520 35 V N 3.089 123.152 119.914 0.248 0.000 2.350 35 V HA 0.453 4.573 4.120 -0.000 0.000 0.285 35 V C -0.109 176.104 176.094 0.199 0.000 1.014 35 V CA -0.797 61.606 62.300 0.171 0.000 0.831 35 V CB 1.202 33.135 31.823 0.184 0.000 1.000 35 V HN 0.730 nan 8.190 nan 0.000 0.433 36 S N 3.786 119.564 115.700 0.130 0.000 2.489 36 S HA 0.676 5.146 4.470 -0.000 0.000 0.291 36 S C -1.089 173.545 174.600 0.057 0.000 1.151 36 S CA -0.536 57.749 58.200 0.142 0.000 1.082 36 S CB 1.036 64.328 63.200 0.154 0.000 1.019 36 S HN 0.668 nan 8.310 nan 0.000 0.492 37 W N 1.403 122.702 121.300 -0.002 0.000 2.819 37 W HA 0.557 5.217 4.660 -0.000 0.000 0.337 37 W C -1.155 175.216 176.519 -0.248 0.000 1.077 37 W CA -0.634 56.738 57.345 0.044 0.000 1.226 37 W CB 0.945 30.427 29.460 0.036 0.000 1.419 37 W HN 0.555 nan 8.180 nan 0.000 0.502 38 Y N 1.935 122.445 120.300 0.351 0.000 2.387 38 Y HA 0.394 4.944 4.550 -0.000 0.000 0.336 38 Y C 0.242 176.166 175.900 0.040 0.000 1.067 38 Y CA -0.983 57.233 58.100 0.193 0.000 1.114 38 Y CB 1.668 40.279 38.460 0.252 0.000 1.208 38 Y HN 0.104 nan 8.280 nan 0.000 0.458 39 Q N 3.644 123.406 119.800 -0.063 0.000 2.363 39 Q HA 0.244 4.583 4.340 -0.000 0.000 0.265 39 Q C -1.600 174.246 176.000 -0.256 0.000 1.032 39 Q CA -0.851 54.686 55.803 -0.444 0.000 0.746 39 Q CB 1.606 30.082 28.738 -0.435 0.000 1.237 39 Q HN 0.840 nan 8.270 nan 0.000 0.475 40 Q N 2.196 121.812 119.800 -0.307 0.000 2.303 40 Q HA 0.416 4.756 4.340 -0.000 0.000 0.267 40 Q C -1.357 174.535 176.000 -0.179 0.000 1.011 40 Q CA -0.553 55.180 55.803 -0.117 0.000 0.740 40 Q CB 1.122 29.890 28.738 0.050 0.000 1.250 40 Q HN 0.511 nan 8.270 nan 0.000 0.458 41 H N 2.170 121.191 119.070 -0.082 0.000 2.707 41 H HA 0.413 4.968 4.556 -0.000 0.000 0.359 41 H C 0.259 175.579 175.328 -0.014 0.000 1.113 41 H CA 0.302 56.317 56.048 -0.054 0.000 1.422 41 H CB 1.115 30.856 29.762 -0.035 0.000 1.443 41 H HN 0.935 nan 8.280 nan 0.000 0.591 42 A N 2.871 125.784 122.820 0.156 0.000 2.440 42 A HA -0.006 4.314 4.320 -0.000 0.000 0.298 42 A C 1.751 179.388 177.584 0.087 0.000 0.963 42 A CA 1.000 53.101 52.037 0.107 0.000 1.152 42 A CB -1.578 17.489 19.000 0.111 0.000 0.779 42 A HN 1.216 nan 8.150 nan 0.000 0.422 43 G N 1.884 110.731 108.800 0.077 0.000 2.205 43 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.269 43 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.269 43 G C 0.324 175.257 174.900 0.054 0.000 0.977 43 G CA 1.637 46.775 45.100 0.063 0.000 0.652 43 G HN 1.518 nan 8.290 nan 0.000 0.539 44 K N -0.644 119.795 120.400 0.064 0.000 2.502 44 K HA 0.852 5.172 4.320 -0.000 0.000 0.252 44 K C 0.752 177.387 176.600 0.058 0.000 1.043 44 K CA -0.297 56.022 56.287 0.055 0.000 0.999 44 K CB 0.575 33.110 32.500 0.059 0.000 1.343 44 K HN 1.054 nan 8.250 nan 0.000 0.513 45 A N 1.584 124.435 122.820 0.052 0.000 2.572 45 A HA 0.114 4.434 4.320 -0.000 0.000 0.256 45 A C -2.117 175.515 177.584 0.079 0.000 1.041 45 A CA -0.565 51.505 52.037 0.056 0.000 0.790 45 A CB -1.168 17.861 19.000 0.048 0.000 0.947 45 A HN 0.432 nan 8.150 nan 0.000 0.518 46 P HA 0.114 nan 4.420 nan 0.000 0.266 46 P C -0.296 177.120 177.300 0.193 0.000 1.195 46 P CA 0.418 63.639 63.100 0.200 0.000 0.768 46 P CB 0.494 32.333 31.700 0.232 0.000 0.838 47 K N 1.981 122.475 120.400 0.157 0.000 2.378 47 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 47 K C -0.998 175.548 176.600 -0.089 0.000 0.931 47 K CA -0.952 55.358 56.287 0.039 0.000 0.794 47 K CB 2.082 34.587 32.500 0.009 0.000 1.181 47 K HN 0.079 nan 8.250 nan 0.000 0.425 48 V N 5.375 125.198 119.914 -0.152 0.000 2.439 48 V HA 0.070 4.190 4.120 -0.000 0.000 0.271 48 V C 1.454 177.470 176.094 -0.130 0.000 1.040 48 V CA 0.099 62.232 62.300 -0.279 0.000 1.002 48 V CB -0.104 31.575 31.823 -0.241 0.000 1.000 48 V HN 0.647 nan 8.190 nan 0.000 0.477 49 I N 3.222 123.711 120.570 -0.135 0.000 3.708 49 I HA 0.484 4.654 4.170 -0.000 0.000 0.302 49 I C 0.428 176.535 176.117 -0.018 0.000 1.255 49 I CA 0.631 61.876 61.300 -0.091 0.000 1.362 49 I CB 0.304 38.157 38.000 -0.246 0.000 1.100 49 I HN 0.386 nan 8.210 nan 0.000 0.434 50 I N -0.569 120.030 120.570 0.047 0.000 2.800 50 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 50 I C -0.473 175.780 176.117 0.226 0.000 1.538 50 I CA -0.587 60.789 61.300 0.128 0.000 1.010 50 I CB 2.196 40.239 38.000 0.072 0.000 1.381 50 I HN 0.183 nan 8.210 nan 0.000 0.462 51 Y N 2.905 123.228 120.300 0.039 0.000 2.550 51 Y HA 0.510 5.060 4.550 -0.000 0.000 0.275 51 Y C -0.305 175.642 175.900 0.078 0.000 1.148 51 Y CA -0.238 57.881 58.100 0.033 0.000 1.200 51 Y CB 0.361 38.805 38.460 -0.026 0.000 1.299 51 Y HN 0.356 nan 8.280 nan 0.000 0.509 52 E N 1.030 121.126 120.200 -0.172 0.000 2.275 52 E HA 0.536 4.886 4.350 -0.000 0.000 0.270 52 E C 0.210 176.763 176.600 -0.078 0.000 0.882 52 E CA -0.562 55.794 56.400 -0.074 0.000 0.758 52 E CB 2.914 32.522 29.700 -0.155 0.000 1.195 52 E HN 0.055 nan 8.360 nan 0.000 0.419 53 V N 1.809 121.750 119.914 0.045 0.000 0.687 53 V HA -0.415 3.705 4.120 -0.000 0.000 0.092 53 V C 0.468 176.581 176.094 0.032 0.000 0.842 53 V CA 2.083 64.410 62.300 0.046 0.000 3.110 53 V CB -1.508 30.321 31.823 0.010 0.000 0.227 53 V HN 0.995 nan 8.190 nan 0.000 0.160 54 N N 1.406 120.092 118.700 -0.024 0.000 2.746 54 N HA 0.375 5.115 4.740 -0.000 0.000 0.250 54 N C -0.890 174.569 175.510 -0.085 0.000 1.146 54 N CA -0.283 52.747 53.050 -0.032 0.000 0.828 54 N CB 0.734 39.209 38.487 -0.020 0.000 1.158 54 N HN 0.583 nan 8.380 nan 0.000 0.519 55 K N 2.853 123.165 120.400 -0.147 0.000 2.592 55 K HA 0.268 4.588 4.320 -0.000 0.000 0.212 55 K C -0.463 176.106 176.600 -0.051 0.000 1.013 55 K CA -0.703 55.432 56.287 -0.254 0.000 1.034 55 K CB 0.839 32.868 32.500 -0.786 0.000 1.292 55 K HN 0.425 nan 8.250 nan 0.000 0.521 56 R N 2.260 122.781 120.500 0.036 0.000 2.347 56 R HA 0.188 4.528 4.340 -0.000 0.000 0.304 56 R C -2.470 173.920 176.300 0.149 0.000 1.072 56 R CA -1.758 54.407 56.100 0.108 0.000 0.980 56 R CB -0.199 30.165 30.300 0.107 0.000 0.986 56 R HN 0.155 nan 8.270 nan 0.000 0.448 57 P HA 0.056 nan 4.420 nan 0.000 0.259 57 P C 0.032 177.386 177.300 0.089 0.000 1.635 57 P CA 0.071 63.261 63.100 0.149 0.000 1.199 57 P CB 0.558 32.298 31.700 0.068 0.000 1.850 58 S N 2.038 117.790 115.700 0.087 0.000 2.061 58 S HA -0.253 4.217 4.470 -0.000 0.000 0.242 58 S C 1.223 175.856 174.600 0.054 0.000 1.092 58 S CA 2.282 60.517 58.200 0.059 0.000 1.865 58 S CB -1.683 61.542 63.200 0.043 0.000 2.426 58 S HN 0.698 nan 8.310 nan 0.000 0.564 59 G N 0.930 109.762 108.800 0.053 0.000 3.628 59 G HA2 0.527 4.487 3.960 -0.000 0.000 0.328 59 G HA3 0.527 4.487 3.960 -0.000 0.000 0.328 59 G C -0.932 174.013 174.900 0.075 0.000 1.200 59 G CA -0.064 45.066 45.100 0.051 0.000 1.364 59 G HN 0.461 nan 8.290 nan 0.000 0.503 60 V N 2.416 122.391 119.914 0.102 0.000 2.525 60 V HA 0.355 4.475 4.120 -0.000 0.000 0.299 60 V C -1.945 174.248 176.094 0.166 0.000 1.034 60 V CA -1.628 60.776 62.300 0.174 0.000 0.863 60 V CB 2.057 34.011 31.823 0.217 0.000 0.999 60 V HN 0.416 nan 8.190 nan 0.000 0.423 61 P HA -0.079 nan 4.420 nan 0.000 0.271 61 P C 0.160 177.299 177.300 -0.268 0.000 1.164 61 P CA 0.924 63.984 63.100 -0.066 0.000 0.758 61 P CB 0.151 31.808 31.700 -0.072 0.000 0.769 62 D N 0.267 120.465 120.400 -0.337 0.000 4.959 62 D HA -0.232 4.408 4.640 -0.000 0.000 0.313 62 D C -0.225 175.920 176.300 -0.258 0.000 2.491 62 D CA 0.610 54.358 54.000 -0.420 0.000 1.123 62 D CB 0.004 40.313 40.800 -0.819 0.000 1.160 62 D HN 0.408 nan 8.370 nan 0.000 1.324 63 R N 0.502 120.871 120.500 -0.219 0.000 4.164 63 R HA 0.185 4.525 4.340 -0.000 0.000 0.195 63 R C -0.626 175.671 176.300 -0.006 0.000 1.712 63 R CA -0.208 55.840 56.100 -0.086 0.000 1.457 63 R CB -0.307 29.948 30.300 -0.074 0.000 1.387 63 R HN 0.106 nan 8.270 nan 0.000 0.785 64 F N 0.290 120.205 119.950 -0.057 0.000 2.335 64 F HA 0.284 4.811 4.527 -0.000 0.000 0.365 64 F C 0.402 176.150 175.800 -0.086 0.000 1.122 64 F CA -0.614 57.340 58.000 -0.077 0.000 1.151 64 F CB 1.177 40.154 39.000 -0.038 0.000 1.282 64 F HN 0.077 nan 8.300 nan 0.000 0.513 65 S N 1.348 117.084 115.700 0.061 0.000 2.648 65 S HA 0.900 5.369 4.470 -0.000 0.000 0.305 65 S C -0.004 174.521 174.600 -0.125 0.000 1.094 65 S CA -0.899 57.286 58.200 -0.025 0.000 0.983 65 S CB 2.090 65.273 63.200 -0.028 0.000 1.101 65 S HN 0.701 nan 8.310 nan 0.000 0.514 66 G N 0.825 109.570 108.800 -0.093 0.000 2.744 66 G HA2 0.536 4.496 3.960 -0.000 0.000 0.286 66 G HA3 0.536 4.496 3.960 -0.000 0.000 0.286 66 G C -1.267 173.624 174.900 -0.015 0.000 1.497 66 G CA -0.477 44.566 45.100 -0.095 0.000 1.070 66 G HN 0.536 nan 8.290 nan 0.000 0.539 67 S N 1.461 117.158 115.700 -0.005 0.000 2.552 67 S HA 0.425 4.895 4.470 -0.000 0.000 0.314 67 S C -0.182 174.461 174.600 0.070 0.000 1.099 67 S CA -0.857 57.360 58.200 0.027 0.000 1.070 67 S CB 2.111 65.315 63.200 0.007 0.000 0.998 67 S HN 0.703 nan 8.310 nan 0.000 0.474 68 K N 2.275 122.725 120.400 0.083 0.000 2.276 68 K HA 0.384 4.704 4.320 -0.000 0.000 0.285 68 K C -0.976 175.665 176.600 0.068 0.000 1.062 68 K CA -0.203 56.143 56.287 0.099 0.000 0.918 68 K CB 0.306 32.867 32.500 0.102 0.000 1.055 68 K HN 0.593 nan 8.250 nan 0.000 0.477 69 S N 3.192 118.933 115.700 0.068 0.000 2.746 69 S HA 0.502 4.972 4.470 -0.000 0.000 0.273 69 S C 0.210 174.838 174.600 0.047 0.000 1.172 69 S CA -0.410 57.819 58.200 0.049 0.000 1.116 69 S CB 1.320 64.545 63.200 0.041 0.000 1.057 69 S HN 1.104 nan 8.310 nan 0.000 0.483 70 G N 4.100 112.923 108.800 0.038 0.000 2.559 70 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.282 70 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.282 70 G C 0.420 175.339 174.900 0.031 0.000 1.177 70 G CA 0.406 45.524 45.100 0.029 0.000 0.960 70 G HN 0.554 nan 8.290 nan 0.000 0.540 71 N N 1.026 119.744 118.700 0.030 0.000 2.280 71 N HA 0.290 5.030 4.740 -0.000 0.000 0.192 71 N C 0.363 175.901 175.510 0.047 0.000 1.109 71 N CA 1.138 54.205 53.050 0.029 0.000 0.855 71 N CB 0.594 39.092 38.487 0.018 0.000 0.974 71 N HN 0.539 nan 8.380 nan 0.000 0.482 72 T N -0.032 114.558 114.554 0.060 0.000 2.794 72 T HA 0.756 5.106 4.350 -0.000 0.000 0.280 72 T C -0.646 174.125 174.700 0.117 0.000 0.987 72 T CA -0.630 61.522 62.100 0.087 0.000 0.993 72 T CB 1.062 69.979 68.868 0.082 0.000 0.939 72 T HN 0.120 nan 8.240 nan 0.000 0.449 73 A N 2.998 125.923 122.820 0.175 0.000 2.346 73 A HA 0.920 5.240 4.320 -0.000 0.000 0.313 73 A C -0.351 177.441 177.584 0.347 0.000 1.140 73 A CA -0.674 51.516 52.037 0.254 0.000 0.826 73 A CB 1.752 20.936 19.000 0.306 0.000 1.332 73 A HN 0.765 nan 8.150 nan 0.000 0.457 74 S N -1.183 114.702 115.700 0.308 0.000 2.543 74 S HA 0.555 5.025 4.470 -0.000 0.000 0.274 74 S C -1.875 172.577 174.600 -0.247 0.000 1.149 74 S CA -0.416 57.841 58.200 0.096 0.000 0.866 74 S CB 1.125 64.345 63.200 0.033 0.000 1.111 74 S HN 1.370 nan 8.310 nan 0.000 0.457 75 L N 3.147 123.955 121.223 -0.692 0.000 2.342 75 L HA 0.877 5.217 4.340 -0.000 0.000 0.271 75 L C -0.681 175.918 176.870 -0.453 0.000 1.008 75 L CA 0.172 54.533 54.840 -0.800 0.000 0.818 75 L CB 2.216 43.355 42.059 -1.532 0.000 1.296 75 L HN 0.681 nan 8.230 nan 0.000 0.427 76 T N 3.309 117.692 114.554 -0.284 0.000 2.824 76 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 76 T C -1.158 173.519 174.700 -0.037 0.000 0.993 76 T CA -0.481 61.531 62.100 -0.146 0.000 0.967 76 T CB 1.674 70.492 68.868 -0.084 0.000 0.960 76 T HN 0.498 nan 8.240 nan 0.000 0.441 77 V N 3.012 122.903 119.914 -0.038 0.000 2.385 77 V HA 0.524 4.644 4.120 -0.000 0.000 0.277 77 V C -0.910 175.156 176.094 -0.046 0.000 1.012 77 V CA -0.375 61.946 62.300 0.035 0.000 0.832 77 V CB 1.176 33.073 31.823 0.123 0.000 1.028 77 V HN 0.943 nan 8.190 nan 0.000 0.436 78 S N 4.936 120.598 115.700 -0.063 0.000 2.474 78 S HA 0.787 5.257 4.470 -0.000 0.000 0.320 78 S C 0.446 174.984 174.600 -0.104 0.000 1.067 78 S CA 0.071 58.229 58.200 -0.070 0.000 1.127 78 S CB 1.095 64.262 63.200 -0.055 0.000 0.971 78 S HN 1.764 nan 8.310 nan 0.000 0.472 79 G N 2.387 111.128 108.800 -0.098 0.000 2.614 79 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.223 79 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.223 79 G C -0.829 174.006 174.900 -0.108 0.000 1.171 79 G CA -1.046 43.984 45.100 -0.115 0.000 0.938 79 G HN 0.514 nan 8.290 nan 0.000 0.561 80 L N 1.655 122.837 121.223 -0.067 0.000 2.536 80 L HA 0.353 4.693 4.340 -0.000 0.000 0.282 80 L C 0.940 177.785 176.870 -0.043 0.000 1.147 80 L CA 0.399 55.215 54.840 -0.041 0.000 0.936 80 L CB -0.024 42.020 42.059 -0.025 0.000 1.279 80 L HN 0.579 nan 8.230 nan 0.000 0.461 81 Q N 1.728 121.502 119.800 -0.043 0.000 2.221 81 Q HA 0.575 4.915 4.340 -0.000 0.000 0.242 81 Q C 1.078 177.074 176.000 -0.006 0.000 0.940 81 Q CA -0.024 55.756 55.803 -0.038 0.000 0.896 81 Q CB 0.850 29.557 28.738 -0.051 0.000 1.226 81 Q HN 0.584 nan 8.270 nan 0.000 0.463 82 A N 1.360 124.166 122.820 -0.024 0.000 1.969 82 A HA -0.190 4.130 4.320 -0.000 0.000 0.218 82 A C 1.343 178.959 177.584 0.054 0.000 1.169 82 A CA 1.275 53.302 52.037 -0.016 0.000 0.635 82 A CB -0.510 18.433 19.000 -0.095 0.000 0.810 82 A HN 0.895 nan 8.150 nan 0.000 0.445 83 E N 0.389 120.620 120.200 0.053 0.000 2.483 83 E HA -0.197 4.153 4.350 -0.000 0.000 0.205 83 E C 0.527 177.279 176.600 0.254 0.000 1.075 83 E CA 1.006 57.478 56.400 0.120 0.000 0.889 83 E CB -0.152 29.591 29.700 0.072 0.000 0.816 83 E HN 0.670 nan 8.360 nan 0.000 0.567 84 D N 0.890 121.424 120.400 0.224 0.000 2.845 84 D HA -0.074 4.566 4.640 -0.000 0.000 0.272 84 D C 0.277 176.705 176.300 0.214 0.000 1.275 84 D CA -0.062 54.104 54.000 0.277 0.000 1.029 84 D CB -0.545 40.455 40.800 0.334 0.000 1.131 84 D HN 0.016 nan 8.370 nan 0.000 0.423 85 E N 0.971 121.309 120.200 0.229 0.000 1.171 85 E HA -0.039 4.311 4.350 -0.000 0.000 0.344 85 E C -0.902 175.797 176.600 0.165 0.000 0.544 85 E CA -0.073 56.448 56.400 0.202 0.000 1.283 85 E CB -0.317 29.493 29.700 0.182 0.000 0.485 85 E HN 0.327 nan 8.360 nan 0.000 0.366 86 A N 4.459 127.341 122.820 0.103 0.000 2.493 86 A HA 0.384 4.704 4.320 -0.000 0.000 0.300 86 A C -1.512 176.029 177.584 -0.071 0.000 1.152 86 A CA -0.787 51.187 52.037 -0.105 0.000 0.643 86 A CB 1.434 20.084 19.000 -0.585 0.000 1.316 86 A HN 0.434 nan 8.150 nan 0.000 0.469 87 D N 1.011 121.269 120.400 -0.237 0.000 2.427 87 D HA 0.433 5.073 4.640 -0.000 0.000 0.226 87 D C -1.583 174.371 176.300 -0.577 0.000 1.076 87 D CA 0.458 54.241 54.000 -0.363 0.000 0.849 87 D CB 0.785 41.377 40.800 -0.345 0.000 1.052 87 D HN 0.379 nan 8.370 nan 0.000 0.515 88 Y N 1.942 122.027 120.300 -0.359 0.000 2.341 88 Y HA 0.202 4.752 4.550 -0.000 0.000 0.340 88 Y C -0.058 175.792 175.900 -0.082 0.000 0.997 88 Y CA -0.392 57.642 58.100 -0.111 0.000 1.149 88 Y CB 0.605 39.096 38.460 0.051 0.000 1.171 88 Y HN 0.288 nan 8.280 nan 0.000 0.494 89 Y N 1.665 122.228 120.300 0.438 0.000 2.602 89 Y HA 0.643 5.193 4.550 -0.000 0.000 0.330 89 Y C 0.455 176.465 175.900 0.184 0.000 1.114 89 Y CA -1.831 56.429 58.100 0.268 0.000 1.182 89 Y CB 1.033 39.572 38.460 0.131 0.000 1.305 89 Y HN 0.657 nan 8.280 nan 0.000 0.502 90 c N -1.223 117.354 118.600 -0.039 0.000 3.119 90 c HA 0.952 5.522 4.570 -0.000 0.000 0.359 90 c C -0.233 173.794 174.090 -0.105 0.000 1.486 90 c CA -1.176 54.860 56.329 -0.488 0.000 1.556 90 c CB 1.450 43.087 42.510 -1.455 0.000 2.063 90 c HN 0.776 nan 8.230 nan 0.000 0.454 91 S N -0.380 115.196 115.700 -0.205 0.000 2.580 91 S HA 0.735 5.205 4.470 -0.000 0.000 0.281 91 S C -0.881 173.626 174.600 -0.154 0.000 1.129 91 S CA 0.122 58.129 58.200 -0.323 0.000 0.862 91 S CB 1.337 64.092 63.200 -0.742 0.000 1.090 91 S HN 1.842 nan 8.310 nan 0.000 0.451 92 S N 2.575 118.191 115.700 -0.139 0.000 2.667 92 S HA 0.756 5.225 4.470 -0.000 0.000 0.292 92 S C -1.076 173.527 174.600 0.004 0.000 1.126 92 S CA -0.767 57.431 58.200 -0.002 0.000 0.881 92 S CB 0.740 63.931 63.200 -0.015 0.000 1.132 92 S HN 0.721 nan 8.310 nan 0.000 0.492 93 Y N 1.011 121.130 120.300 -0.303 0.000 2.511 93 Y HA 0.288 4.838 4.550 -0.000 0.000 0.347 93 Y C 1.273 176.789 175.900 -0.641 0.000 1.257 93 Y CA 0.101 57.694 58.100 -0.845 0.000 1.469 93 Y CB 0.634 38.273 38.460 -1.368 0.000 1.353 93 Y HN 1.060 nan 8.280 nan 0.000 0.617 94 E N 1.078 120.577 120.200 -1.169 0.000 2.712 94 E HA 0.341 4.691 4.350 -0.000 0.000 0.221 94 E C 0.416 176.513 176.600 -0.838 0.000 0.943 94 E CA 0.565 56.547 56.400 -0.696 0.000 1.259 94 E CB 0.066 29.479 29.700 -0.478 0.000 1.167 94 E HN 1.014 nan 8.360 nan 0.000 0.569 95 G N 1.030 108.715 108.800 -1.860 0.000 2.615 95 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.218 95 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.218 95 G C 0.269 174.696 174.900 -0.787 0.000 1.339 95 G CA -0.089 44.248 45.100 -1.271 0.000 0.884 95 G HN 0.706 nan 8.290 nan 0.000 0.559 96 S N -0.896 114.631 115.700 -0.288 0.000 3.246 96 S HA -0.161 4.309 4.470 -0.000 0.000 0.397 96 S C 0.370 174.942 174.600 -0.046 0.000 0.944 96 S CA 2.292 60.428 58.200 -0.106 0.000 1.198 96 S CB -1.692 61.452 63.200 -0.094 0.000 0.874 96 S HN 2.301 nan 8.310 nan 0.000 0.459 97 D N -0.063 120.362 120.400 0.041 0.000 3.278 97 D HA -0.119 4.521 4.640 -0.000 0.000 0.233 97 D C -0.308 176.038 176.300 0.076 0.000 1.149 97 D CA 1.491 55.611 54.000 0.200 0.000 0.957 97 D CB -1.660 39.263 40.800 0.204 0.000 0.913 97 D HN 0.971 nan 8.370 nan 0.000 0.409 98 N N 0.736 119.333 118.700 -0.173 0.000 2.367 98 N HA 0.709 5.449 4.740 -0.000 0.000 0.278 98 N C -1.424 173.713 175.510 -0.622 0.000 1.117 98 N CA -0.864 52.056 53.050 -0.217 0.000 0.867 98 N CB 1.408 39.736 38.487 -0.266 0.000 1.649 98 N HN -0.012 nan 8.380 nan 0.000 0.479 99 F N 0.640 120.566 119.950 -0.041 0.000 2.588 99 F HA 0.486 5.013 4.527 -0.000 0.000 0.318 99 F C -0.658 174.995 175.800 -0.245 0.000 1.155 99 F CA -0.911 57.001 58.000 -0.146 0.000 0.967 99 F CB 1.557 40.459 39.000 -0.162 0.000 1.236 99 F HN 0.157 nan 8.300 nan 0.000 0.455 100 V N 4.406 124.204 119.914 -0.194 0.000 2.555 100 V HA 0.591 4.711 4.120 -0.000 0.000 0.302 100 V C -1.037 174.833 176.094 -0.373 0.000 1.038 100 V CA -0.758 61.440 62.300 -0.171 0.000 0.887 100 V CB 1.561 33.330 31.823 -0.090 0.000 0.991 100 V HN 0.556 nan 8.190 nan 0.000 0.434 101 F N 3.805 123.716 119.950 -0.065 0.000 2.397 101 F HA 0.690 5.217 4.527 -0.000 0.000 0.331 101 F C 1.195 176.924 175.800 -0.119 0.000 1.090 101 F CA 0.335 58.259 58.000 -0.127 0.000 1.065 101 F CB 1.292 40.153 39.000 -0.232 0.000 1.184 101 F HN 0.634 nan 8.300 nan 0.000 0.499 102 G N 0.554 109.378 108.800 0.040 0.000 2.684 102 G HA2 0.299 4.259 3.960 -0.000 0.000 0.255 102 G HA3 0.299 4.259 3.960 -0.000 0.000 0.255 102 G C 0.504 175.452 174.900 0.079 0.000 1.219 102 G CA -0.144 44.967 45.100 0.019 0.000 0.901 102 G HN 0.666 nan 8.290 nan 0.000 0.548 103 T N -0.743 113.873 114.554 0.103 0.000 3.053 103 T HA 0.291 4.641 4.350 -0.000 0.000 0.236 103 T C 1.593 176.421 174.700 0.214 0.000 0.996 103 T CA 1.246 63.408 62.100 0.103 0.000 1.185 103 T CB -0.520 68.388 68.868 0.067 0.000 0.892 103 T HN 0.679 nan 8.240 nan 0.000 0.432 104 G N 0.631 109.570 108.800 0.230 0.000 2.630 104 G HA2 0.476 4.436 3.960 -0.000 0.000 0.223 104 G HA3 0.476 4.436 3.960 -0.000 0.000 0.223 104 G C -0.727 174.324 174.900 0.252 0.000 1.434 104 G CA 0.364 45.602 45.100 0.230 0.000 1.057 104 G HN 0.693 nan 8.290 nan 0.000 0.570 105 T N -1.778 112.878 114.554 0.171 0.000 0.690 105 T HA -0.180 4.170 4.350 -0.000 0.000 0.758 105 T C -0.426 174.323 174.700 0.081 0.000 0.990 105 T CA 0.683 62.864 62.100 0.135 0.000 3.999 105 T CB -0.958 68.019 68.868 0.182 0.000 2.259 105 T HN 0.696 nan 8.240 nan 0.000 0.391 106 K N 2.523 122.978 120.400 0.091 0.000 2.404 106 K HA 0.544 4.864 4.320 -0.000 0.000 0.257 106 K C 0.068 176.741 176.600 0.122 0.000 1.026 106 K CA -0.817 55.525 56.287 0.092 0.000 0.951 106 K CB 1.373 33.922 32.500 0.082 0.000 1.203 106 K HN 0.573 nan 8.250 nan 0.000 0.446 107 V N 3.789 123.810 119.914 0.180 0.000 2.572 107 V HA 0.109 4.229 4.120 -0.000 0.000 0.291 107 V C -0.284 175.896 176.094 0.143 0.000 1.039 107 V CA 0.350 62.743 62.300 0.155 0.000 1.055 107 V CB 1.311 33.248 31.823 0.190 0.000 0.969 107 V HN 0.810 nan 8.190 nan 0.000 0.482 108 T N 4.337 118.953 114.554 0.103 0.000 2.847 108 T HA 0.550 4.899 4.350 -0.000 0.000 0.291 108 T C -0.550 174.198 174.700 0.080 0.000 0.998 108 T CA -0.638 61.523 62.100 0.103 0.000 0.967 108 T CB 1.258 70.182 68.868 0.094 0.000 0.954 108 T HN 0.331 nan 8.240 nan 0.000 0.441 109 V N 4.275 124.238 119.914 0.083 0.000 2.649 109 V HA 0.453 4.573 4.120 -0.000 0.000 0.292 109 V C 0.399 176.528 176.094 0.059 0.000 1.055 109 V CA -0.804 61.526 62.300 0.051 0.000 1.023 109 V CB 0.482 32.322 31.823 0.028 0.000 0.992 109 V HN 0.763 nan 8.190 nan 0.000 0.480 110 L N 2.288 123.536 121.223 0.041 0.000 2.421 110 L HA 0.834 5.174 4.340 -0.000 0.000 0.267 110 L C 1.546 178.432 176.870 0.026 0.000 1.036 110 L CA 0.069 54.938 54.840 0.049 0.000 0.829 110 L CB 0.989 43.077 42.059 0.047 0.000 1.437 110 L HN 0.857 nan 8.230 nan 0.000 0.488 111 G N -0.946 107.874 108.800 0.033 0.000 2.383 111 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.229 111 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.229 111 G C 0.394 175.297 174.900 0.004 0.000 1.089 111 G CA -0.108 45.002 45.100 0.016 0.000 0.640 111 G HN 0.571 nan 8.290 nan 0.000 0.510 112 Q N 1.985 121.764 119.800 -0.035 0.000 2.757 112 Q HA 0.163 4.503 4.340 -0.000 0.000 0.366 112 Q C -1.987 173.966 176.000 -0.078 0.000 1.083 112 Q CA 0.226 55.930 55.803 -0.164 0.000 1.146 112 Q CB 0.269 28.783 28.738 -0.373 0.000 1.060 112 Q HN 0.417 nan 8.270 nan 0.000 0.416 113 P HA 0.108 nan 4.420 nan 0.000 0.276 113 P C -0.774 176.637 177.300 0.186 0.000 1.244 113 P CA -0.474 62.648 63.100 0.037 0.000 0.801 113 P CB 0.681 32.385 31.700 0.006 0.000 1.006 114 K N 1.068 121.612 120.400 0.239 0.000 2.270 114 K HA 0.571 4.891 4.320 -0.000 0.000 0.276 114 K C -0.898 175.866 176.600 0.272 0.000 1.023 114 K CA -0.371 56.117 56.287 0.335 0.000 0.955 114 K CB 0.324 32.979 32.500 0.258 0.000 0.975 114 K HN 0.565 nan 8.250 nan 0.000 0.471 115 A N 3.970 126.996 122.820 0.343 0.000 2.375 115 A HA 0.308 4.628 4.320 -0.000 0.000 0.295 115 A C -1.116 176.536 177.584 0.113 0.000 1.066 115 A CA -0.899 51.267 52.037 0.214 0.000 0.722 115 A CB 0.972 20.094 19.000 0.203 0.000 1.206 115 A HN 0.732 nan 8.150 nan 0.000 0.435 116 N N 3.116 121.846 118.700 0.049 0.000 2.479 116 N HA 0.515 5.255 4.740 -0.000 0.000 0.285 116 N C -2.657 172.813 175.510 -0.066 0.000 1.075 116 N CA -1.558 51.443 53.050 -0.080 0.000 0.967 116 N CB 1.559 40.073 38.487 0.046 0.000 1.137 116 N HN 0.410 nan 8.380 nan 0.000 0.472 117 P HA 0.059 nan 4.420 nan 0.000 0.271 117 P C -0.546 176.758 177.300 0.007 0.000 1.216 117 P CA -0.219 62.890 63.100 0.013 0.000 0.771 117 P CB 0.233 31.808 31.700 -0.208 0.000 0.864 118 T N 0.026 114.618 114.554 0.063 0.000 2.728 118 T HA 0.326 4.676 4.350 -0.000 0.000 0.296 118 T C 0.050 174.769 174.700 0.033 0.000 0.940 118 T CA -0.598 61.522 62.100 0.033 0.000 1.013 118 T CB -0.116 68.775 68.868 0.038 0.000 0.912 118 T HN 0.105 nan 8.240 nan 0.000 0.484 119 V N 4.935 124.842 119.914 -0.011 0.000 2.364 119 V HA 0.386 4.506 4.120 -0.000 0.000 0.272 119 V C 0.515 176.589 176.094 -0.034 0.000 1.036 119 V CA -0.548 61.735 62.300 -0.029 0.000 0.880 119 V CB 1.014 32.789 31.823 -0.080 0.000 0.991 119 V HN 1.075 nan 8.190 nan 0.000 0.460 120 T N 6.700 121.252 114.554 -0.004 0.000 2.791 120 T HA 0.497 4.847 4.350 -0.000 0.000 0.288 120 T C -0.532 174.085 174.700 -0.139 0.000 0.999 120 T CA -0.280 61.755 62.100 -0.110 0.000 0.952 120 T CB 1.168 69.967 68.868 -0.114 0.000 0.938 120 T HN 0.404 nan 8.240 nan 0.000 0.444 121 L N 4.175 125.268 121.223 -0.216 0.000 2.312 121 L HA 0.681 5.021 4.340 -0.000 0.000 0.281 121 L C -1.485 175.228 176.870 -0.262 0.000 1.070 121 L CA -0.514 54.281 54.840 -0.075 0.000 0.805 121 L CB 0.216 42.275 42.059 0.000 0.000 1.174 121 L HN 0.524 nan 8.230 nan 0.000 0.434 122 F N 6.446 126.475 119.950 0.132 0.000 2.434 122 F HA 0.482 5.009 4.527 -0.000 0.000 0.355 122 F C -1.847 173.986 175.800 0.055 0.000 1.115 122 F CA -1.892 56.156 58.000 0.080 0.000 1.010 122 F CB 0.943 39.972 39.000 0.050 0.000 1.234 122 F HN 0.451 nan 8.300 nan 0.000 0.439 123 P HA -0.042 nan 4.420 nan 0.000 0.269 123 P C -2.566 174.673 177.300 -0.102 0.000 1.200 123 P CA -0.742 62.380 63.100 0.036 0.000 0.779 123 P CB -0.163 31.614 31.700 0.128 0.000 0.841 124 P HA 0.049 nan 4.420 nan 0.000 0.272 124 P C 0.049 177.206 177.300 -0.239 0.000 1.223 124 P CA -0.015 62.828 63.100 -0.428 0.000 0.784 124 P CB 0.167 31.386 31.700 -0.801 0.000 0.923 125 S N 0.354 115.947 115.700 -0.178 0.000 2.584 125 S HA 0.164 4.633 4.470 -0.000 0.000 0.273 125 S C 1.107 175.649 174.600 -0.096 0.000 1.311 125 S CA -0.195 57.944 58.200 -0.102 0.000 1.034 125 S CB 0.320 63.467 63.200 -0.088 0.000 0.939 125 S HN 0.345 nan 8.310 nan 0.000 0.513 126 S N 2.170 117.844 115.700 -0.043 0.000 2.356 126 S HA -0.133 4.337 4.470 -0.000 0.000 0.223 126 S C 1.669 176.252 174.600 -0.027 0.000 1.032 126 S CA 1.187 59.377 58.200 -0.017 0.000 1.005 126 S CB -0.690 62.518 63.200 0.012 0.000 0.867 126 S HN 0.870 nan 8.310 nan 0.000 0.449 127 E N 1.154 121.334 120.200 -0.033 0.000 2.070 127 E HA -0.271 4.079 4.350 -0.000 0.000 0.197 127 E C 2.354 178.922 176.600 -0.054 0.000 1.004 127 E CA 1.630 58.008 56.400 -0.038 0.000 0.805 127 E CB -0.180 29.496 29.700 -0.040 0.000 0.744 127 E HN 0.827 nan 8.360 nan 0.000 0.451 128 E N 0.403 120.557 120.200 -0.078 0.000 2.152 128 E HA -0.185 4.165 4.350 -0.000 0.000 0.192 128 E C 2.114 178.657 176.600 -0.095 0.000 0.983 128 E CA 0.606 56.946 56.400 -0.099 0.000 0.818 128 E CB -0.135 29.483 29.700 -0.137 0.000 0.758 128 E HN 0.105 nan 8.360 nan 0.000 0.467 129 L N 1.266 122.435 121.223 -0.090 0.000 2.093 129 L HA -0.103 4.237 4.340 -0.000 0.000 0.208 129 L C 2.316 179.172 176.870 -0.023 0.000 1.085 129 L CA 1.768 56.569 54.840 -0.066 0.000 0.755 129 L CB -0.435 41.596 42.059 -0.047 0.000 0.904 129 L HN 0.193 nan 8.230 nan 0.000 0.435 130 Q N -1.494 118.293 119.800 -0.021 0.000 2.172 130 Q HA -0.031 4.309 4.340 -0.000 0.000 0.200 130 Q C 2.069 178.059 176.000 -0.018 0.000 0.964 130 Q CA 1.121 56.918 55.803 -0.009 0.000 0.855 130 Q CB -0.179 28.555 28.738 -0.007 0.000 0.918 130 Q HN 0.568 nan 8.270 nan 0.000 0.444 131 A N 1.473 124.273 122.820 -0.033 0.000 2.216 131 A HA -0.130 4.190 4.320 -0.000 0.000 0.214 131 A C 0.645 178.207 177.584 -0.037 0.000 1.160 131 A CA 0.868 52.882 52.037 -0.038 0.000 0.725 131 A CB -0.527 18.442 19.000 -0.053 0.000 0.784 131 A HN 0.635 nan 8.150 nan 0.000 0.472 132 N N -1.505 117.175 118.700 -0.033 0.000 2.771 132 N HA -0.155 4.585 4.740 -0.000 0.000 0.249 132 N C -1.002 174.480 175.510 -0.047 0.000 1.069 132 N CA 1.196 54.231 53.050 -0.026 0.000 0.688 132 N CB -1.515 36.965 38.487 -0.012 0.000 0.928 132 N HN 0.601 nan 8.380 nan 0.000 0.551 133 K N 0.241 120.596 120.400 -0.076 0.000 2.535 133 K HA 0.736 5.056 4.320 -0.000 0.000 0.250 133 K C -1.230 175.271 176.600 -0.165 0.000 0.948 133 K CA -0.348 55.872 56.287 -0.111 0.000 0.796 133 K CB 1.965 34.392 32.500 -0.120 0.000 1.216 133 K HN 0.254 nan 8.250 nan 0.000 0.432 134 A N 2.185 124.888 122.820 -0.195 0.000 2.310 134 A HA 0.622 4.942 4.320 -0.000 0.000 0.304 134 A C -0.827 176.563 177.584 -0.323 0.000 1.231 134 A CA -0.536 51.304 52.037 -0.328 0.000 0.799 134 A CB 0.834 19.624 19.000 -0.350 0.000 1.162 134 A HN 0.527 nan 8.150 nan 0.000 0.486 135 T N 2.959 117.308 114.554 -0.343 0.000 2.881 135 T HA 0.484 4.834 4.350 -0.000 0.000 0.291 135 T C -0.978 173.549 174.700 -0.288 0.000 0.990 135 T CA -0.316 61.601 62.100 -0.306 0.000 0.976 135 T CB 1.104 69.795 68.868 -0.295 0.000 0.970 135 T HN 0.470 nan 8.240 nan 0.000 0.438 136 L N 3.964 125.004 121.223 -0.304 0.000 2.309 136 L HA 0.796 5.136 4.340 -0.000 0.000 0.282 136 L C -0.664 176.155 176.870 -0.085 0.000 1.036 136 L CA -0.563 54.155 54.840 -0.203 0.000 0.806 136 L CB 1.528 43.397 42.059 -0.317 0.000 1.220 136 L HN 0.498 nan 8.230 nan 0.000 0.429 137 V N 4.707 124.740 119.914 0.199 0.000 2.656 137 V HA 0.433 4.553 4.120 -0.000 0.000 0.307 137 V C -1.041 175.404 176.094 0.584 0.000 1.051 137 V CA -0.605 61.914 62.300 0.365 0.000 0.893 137 V CB 1.906 33.853 31.823 0.208 0.000 0.999 137 V HN 0.898 nan 8.190 nan 0.000 0.426 138 c N 7.621 126.600 118.600 0.632 0.000 2.251 138 c HA 0.657 5.227 4.570 -0.000 0.000 0.323 138 c C -0.323 173.929 174.090 0.270 0.000 1.241 138 c CA -0.841 55.698 56.329 0.349 0.000 1.601 138 c CB -0.022 42.508 42.510 0.032 0.000 2.251 138 c HN 0.820 nan 8.230 nan 0.000 0.488 139 L N 7.349 128.736 121.223 0.274 0.000 2.334 139 L HA 0.712 5.052 4.340 -0.000 0.000 0.277 139 L C -0.557 176.405 176.870 0.154 0.000 1.075 139 L CA 0.253 55.238 54.840 0.242 0.000 0.804 139 L CB 0.942 43.202 42.059 0.335 0.000 1.174 139 L HN 0.630 nan 8.230 nan 0.000 0.438 140 I N 4.124 124.800 120.570 0.176 0.000 2.439 140 I HA 0.466 4.636 4.170 -0.000 0.000 0.285 140 I C -0.512 175.833 176.117 0.381 0.000 1.021 140 I CA -0.079 61.333 61.300 0.187 0.000 1.091 140 I CB 1.649 39.652 38.000 0.005 0.000 1.242 140 I HN 0.594 nan 8.210 nan 0.000 0.439 141 S N 2.748 118.637 115.700 0.315 0.000 2.600 141 S HA 0.622 5.092 4.470 -0.000 0.000 0.300 141 S C 0.124 174.874 174.600 0.250 0.000 1.087 141 S CA -0.183 58.163 58.200 0.244 0.000 0.965 141 S CB 1.950 65.232 63.200 0.137 0.000 1.089 141 S HN 0.985 nan 8.310 nan 0.000 0.496 142 D N -0.180 120.267 120.400 0.077 0.000 2.265 142 D HA -0.230 4.410 4.640 -0.000 0.000 0.165 142 D C -0.123 176.196 176.300 0.031 0.000 1.190 142 D CA 1.515 55.535 54.000 0.033 0.000 1.121 142 D CB -2.420 38.419 40.800 0.065 0.000 1.158 142 D HN 0.605 nan 8.370 nan 0.000 0.481 143 F N 0.545 120.511 119.950 0.027 0.000 2.538 143 F HA 0.563 5.090 4.527 -0.000 0.000 0.371 143 F C -0.120 175.837 175.800 0.261 0.000 1.087 143 F CA -0.750 57.226 58.000 -0.041 0.000 1.250 143 F CB 0.179 38.992 39.000 -0.311 0.000 1.110 143 F HN 0.088 nan 8.300 nan 0.000 0.570 144 Y N 5.327 125.786 120.300 0.265 0.000 2.462 144 Y HA 0.545 5.095 4.550 -0.000 0.000 0.346 144 Y C -2.528 173.686 175.900 0.523 0.000 0.976 144 Y CA -2.760 55.581 58.100 0.402 0.000 1.044 144 Y CB 2.224 40.810 38.460 0.211 0.000 1.230 144 Y HN 0.429 nan 8.280 nan 0.000 0.455 145 P HA 0.072 nan 4.420 nan 0.000 0.286 145 P C 0.283 177.480 177.300 -0.173 0.000 1.278 145 P CA 0.981 63.709 63.100 -0.621 0.000 0.785 145 P CB 0.544 31.985 31.700 -0.431 0.000 1.269 146 G N -1.541 106.944 108.800 -0.526 0.000 2.683 146 G HA2 0.178 4.138 3.960 -0.000 0.000 0.213 146 G HA3 0.178 4.138 3.960 -0.000 0.000 0.213 146 G C 0.387 175.182 174.900 -0.175 0.000 1.142 146 G CA 0.477 45.160 45.100 -0.694 0.000 0.793 146 G HN 0.680 nan 8.290 nan 0.000 0.534 147 A N 0.069 122.834 122.820 -0.091 0.000 2.366 147 A HA 0.630 4.950 4.320 -0.000 0.000 0.272 147 A C -0.872 176.727 177.584 0.026 0.000 1.135 147 A CA -0.185 51.827 52.037 -0.041 0.000 0.804 147 A CB 1.225 20.173 19.000 -0.086 0.000 1.064 147 A HN 0.416 nan 8.150 nan 0.000 0.499 148 V N 2.387 122.289 119.914 -0.020 0.000 2.808 148 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 148 V C -0.299 175.727 176.094 -0.113 0.000 1.099 148 V CA -0.204 62.011 62.300 -0.142 0.000 0.920 148 V CB 2.633 34.179 31.823 -0.461 0.000 1.014 148 V HN 0.991 nan 8.190 nan 0.000 0.425 149 T N 4.803 119.287 114.554 -0.117 0.000 2.824 149 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 149 T C -0.796 173.841 174.700 -0.106 0.000 0.993 149 T CA -0.282 61.767 62.100 -0.086 0.000 0.967 149 T CB 1.403 70.234 68.868 -0.062 0.000 0.960 149 T HN 0.909 nan 8.240 nan 0.000 0.441 150 V N 1.188 121.048 119.914 -0.089 0.000 2.864 150 V HA 1.064 5.184 4.120 -0.000 0.000 0.314 150 V C -0.653 175.387 176.094 -0.089 0.000 1.073 150 V CA -1.040 61.185 62.300 -0.124 0.000 0.956 150 V CB 1.494 33.240 31.823 -0.129 0.000 1.023 150 V HN 1.046 nan 8.190 nan 0.000 0.435 151 A N 2.971 125.694 122.820 -0.162 0.000 2.475 151 A HA 0.863 5.183 4.320 -0.000 0.000 0.301 151 A C -1.599 175.847 177.584 -0.231 0.000 1.059 151 A CA -0.647 51.338 52.037 -0.085 0.000 0.710 151 A CB 1.377 20.349 19.000 -0.046 0.000 1.288 151 A HN 0.987 nan 8.150 nan 0.000 0.408 152 W N 0.864 122.192 121.300 0.046 0.000 2.578 152 W HA 0.697 5.357 4.660 -0.000 0.000 0.346 152 W C 0.095 176.691 176.519 0.129 0.000 1.075 152 W CA -0.162 57.235 57.345 0.086 0.000 1.233 152 W CB 2.024 31.524 29.460 0.067 0.000 1.358 152 W HN 0.579 nan 8.180 nan 0.000 0.574 153 K N 1.248 121.931 120.400 0.472 0.000 2.501 153 K HA 0.609 4.929 4.320 -0.000 0.000 0.252 153 K C 0.146 177.031 176.600 0.475 0.000 0.934 153 K CA -0.662 55.835 56.287 0.351 0.000 0.797 153 K CB 2.369 34.971 32.500 0.171 0.000 1.270 153 K HN 0.491 nan 8.250 nan 0.000 0.431 154 A N 1.858 124.841 122.820 0.272 0.000 2.618 154 A HA 0.034 4.354 4.320 -0.000 0.000 0.199 154 A C -0.034 177.456 177.584 -0.156 0.000 1.666 154 A CA 1.173 53.117 52.037 -0.154 0.000 0.621 154 A CB -0.267 18.741 19.000 0.013 0.000 1.172 154 A HN 0.747 nan 8.150 nan 0.000 0.489 155 D N -0.971 119.351 120.400 -0.130 0.000 3.010 155 D HA 0.465 5.105 4.640 -0.000 0.000 0.347 155 D C 0.548 176.813 176.300 -0.058 0.000 1.340 155 D CA 1.062 54.992 54.000 -0.116 0.000 0.858 155 D CB 0.363 41.051 40.800 -0.186 0.000 1.111 155 D HN 0.882 nan 8.370 nan 0.000 0.482 156 G N 0.568 109.359 108.800 -0.015 0.000 2.552 156 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.265 156 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.265 156 G C 0.336 175.244 174.900 0.012 0.000 1.234 156 G CA -0.322 44.781 45.100 0.005 0.000 0.944 156 G HN 0.627 nan 8.290 nan 0.000 0.568 157 S N 0.880 116.585 115.700 0.010 0.000 3.310 157 S HA -0.112 4.358 4.470 -0.000 0.000 0.381 157 S C 0.071 174.704 174.600 0.054 0.000 0.908 157 S CA 1.278 59.489 58.200 0.019 0.000 1.333 157 S CB -0.521 62.680 63.200 0.001 0.000 0.931 157 S HN 0.905 nan 8.310 nan 0.000 0.570 158 P HA -0.208 nan 4.420 nan 0.000 0.223 158 P C 0.591 177.977 177.300 0.143 0.000 1.073 158 P CA 1.688 64.841 63.100 0.090 0.000 1.008 158 P CB -0.080 31.662 31.700 0.070 0.000 0.760 159 V N -1.734 118.262 119.914 0.136 0.000 3.346 159 V HA -0.196 3.924 4.120 -0.000 0.000 0.477 159 V C 1.085 177.290 176.094 0.186 0.000 0.682 159 V CA 1.229 63.634 62.300 0.175 0.000 2.016 159 V CB -0.944 31.032 31.823 0.254 0.000 2.468 159 V HN 0.294 nan 8.190 nan 0.000 0.500 160 K N 3.708 124.186 120.400 0.130 0.000 2.323 160 K HA 0.708 5.027 4.320 -0.000 0.000 0.232 160 K C 1.033 177.667 176.600 0.058 0.000 1.068 160 K CA 0.343 56.695 56.287 0.107 0.000 0.892 160 K CB 0.151 32.696 32.500 0.075 0.000 1.207 160 K HN 1.553 nan 8.250 nan 0.000 0.456 161 A N 1.126 123.969 122.820 0.038 0.000 2.456 161 A HA 0.072 4.392 4.320 -0.000 0.000 0.276 161 A C 1.007 178.573 177.584 -0.029 0.000 0.981 161 A CA 1.282 53.325 52.037 0.010 0.000 1.123 161 A CB -1.240 17.775 19.000 0.025 0.000 0.773 161 A HN 0.869 nan 8.150 nan 0.000 0.373 162 G N 0.234 109.010 108.800 -0.040 0.000 2.160 162 G HA2 0.085 4.045 3.960 -0.000 0.000 0.244 162 G HA3 0.085 4.045 3.960 -0.000 0.000 0.244 162 G C 0.276 175.105 174.900 -0.118 0.000 1.022 162 G CA 0.484 45.551 45.100 -0.055 0.000 0.741 162 G HN 2.262 nan 8.290 nan 0.000 0.508 163 V N -0.069 119.759 119.914 -0.143 0.000 2.435 163 V HA 0.791 4.911 4.120 -0.000 0.000 0.290 163 V C -0.429 175.505 176.094 -0.268 0.000 1.030 163 V CA -0.724 61.441 62.300 -0.224 0.000 0.881 163 V CB 1.693 33.460 31.823 -0.093 0.000 0.983 163 V HN 0.284 nan 8.190 nan 0.000 0.445 164 E N 3.266 123.181 120.200 -0.475 0.000 2.336 164 E HA 0.664 5.014 4.350 -0.000 0.000 0.267 164 E C -1.083 175.364 176.600 -0.254 0.000 0.906 164 E CA -0.504 55.596 56.400 -0.499 0.000 0.781 164 E CB 2.461 31.583 29.700 -0.963 0.000 1.261 164 E HN 0.715 nan 8.360 nan 0.000 0.436 165 T N 0.777 115.252 114.554 -0.132 0.000 2.952 165 T HA 0.463 4.813 4.350 -0.000 0.000 0.305 165 T C -0.623 174.076 174.700 -0.001 0.000 1.064 165 T CA -0.817 61.282 62.100 -0.003 0.000 1.008 165 T CB 1.571 70.457 68.868 0.031 0.000 1.078 165 T HN 0.474 nan 8.240 nan 0.000 0.459 166 T N 0.991 115.574 114.554 0.048 0.000 2.895 166 T HA 0.609 4.959 4.350 -0.000 0.000 0.283 166 T C -0.559 174.187 174.700 0.077 0.000 1.014 166 T CA -1.286 60.849 62.100 0.059 0.000 1.037 166 T CB 1.081 69.997 68.868 0.079 0.000 1.006 166 T HN 0.299 nan 8.240 nan 0.000 0.468 167 K N 2.175 122.614 120.400 0.066 0.000 2.258 167 K HA 0.359 4.679 4.320 -0.000 0.000 0.284 167 K C -2.693 173.961 176.600 0.090 0.000 1.051 167 K CA -2.014 54.313 56.287 0.066 0.000 0.923 167 K CB 0.316 32.839 32.500 0.039 0.000 1.046 167 K HN 0.429 nan 8.250 nan 0.000 0.474 168 P HA 0.032 nan 4.420 nan 0.000 0.263 168 P C -0.767 176.618 177.300 0.143 0.000 1.195 168 P CA 0.241 63.438 63.100 0.162 0.000 0.762 168 P CB 0.465 32.279 31.700 0.188 0.000 0.799 169 S N 2.336 118.136 115.700 0.168 0.000 2.525 169 S HA 0.419 4.889 4.470 -0.000 0.000 0.290 169 S C 0.047 174.744 174.600 0.161 0.000 1.152 169 S CA -0.940 57.350 58.200 0.150 0.000 1.072 169 S CB 0.923 64.174 63.200 0.084 0.000 1.027 169 S HN 0.362 nan 8.310 nan 0.000 0.500 170 K N 1.753 122.214 120.400 0.102 0.000 2.126 170 K HA 0.492 4.812 4.320 -0.000 0.000 0.257 170 K C 0.275 176.774 176.600 -0.167 0.000 1.007 170 K CA -0.701 55.480 56.287 -0.175 0.000 0.928 170 K CB 0.465 32.849 32.500 -0.195 0.000 1.013 170 K HN 0.757 nan 8.250 nan 0.000 0.473 171 Q N -0.046 119.612 119.800 -0.236 0.000 3.080 171 Q HA 0.182 4.522 4.340 -0.000 0.000 0.380 171 Q C 0.148 176.050 176.000 -0.163 0.000 0.757 171 Q CA -0.492 55.214 55.803 -0.161 0.000 0.878 171 Q CB 0.052 28.713 28.738 -0.129 0.000 1.438 171 Q HN 0.615 nan 8.270 nan 0.000 0.419 172 S N 0.147 115.774 115.700 -0.121 0.000 2.609 172 S HA -0.096 4.374 4.470 -0.000 0.000 0.250 172 S C 0.019 174.552 174.600 -0.112 0.000 0.974 172 S CA 1.095 59.235 58.200 -0.100 0.000 0.962 172 S CB -1.589 61.571 63.200 -0.068 0.000 0.756 172 S HN 0.641 nan 8.310 nan 0.000 0.539 173 N N -1.132 117.477 118.700 -0.152 0.000 3.465 173 N HA 0.111 4.851 4.740 -0.000 0.000 0.244 173 N C -1.333 174.040 175.510 -0.229 0.000 1.454 173 N CA -0.989 51.966 53.050 -0.158 0.000 0.865 173 N CB -0.114 38.296 38.487 -0.129 0.000 1.439 173 N HN -0.069 nan 8.380 nan 0.000 0.480 174 N N -0.084 118.477 118.700 -0.232 0.000 3.111 174 N HA 0.123 4.863 4.740 -0.000 0.000 0.302 174 N C -1.363 173.905 175.510 -0.404 0.000 1.317 174 N CA 0.065 52.925 53.050 -0.316 0.000 1.151 174 N CB -0.063 38.326 38.487 -0.162 0.000 1.456 174 N HN 0.242 nan 8.380 nan 0.000 0.547 175 K N 1.038 121.183 120.400 -0.425 0.000 2.207 175 K HA 0.279 4.599 4.320 -0.000 0.000 0.255 175 K C -0.726 175.519 176.600 -0.592 0.000 0.941 175 K CA -0.539 55.533 56.287 -0.358 0.000 0.825 175 K CB 1.141 33.539 32.500 -0.170 0.000 1.119 175 K HN 0.119 nan 8.250 nan 0.000 0.430 176 Y N -0.357 119.676 120.300 -0.446 0.000 2.488 176 Y HA 0.635 5.185 4.550 -0.000 0.000 0.325 176 Y C 0.226 175.596 175.900 -0.883 0.000 1.204 176 Y CA -1.098 56.579 58.100 -0.706 0.000 1.229 176 Y CB 1.698 39.635 38.460 -0.871 0.000 1.274 176 Y HN 0.582 nan 8.280 nan 0.000 0.493 177 A N 0.674 123.341 122.820 -0.254 0.000 2.408 177 A HA 0.896 5.216 4.320 -0.000 0.000 0.295 177 A C -1.287 176.461 177.584 0.272 0.000 1.040 177 A CA -0.266 51.825 52.037 0.090 0.000 0.707 177 A CB 0.841 19.875 19.000 0.057 0.000 1.235 177 A HN 0.951 nan 8.150 nan 0.000 0.418 178 A N 1.161 124.246 122.820 0.442 0.000 2.486 178 A HA 0.997 5.317 4.320 -0.000 0.000 0.289 178 A C -0.076 177.640 177.584 0.221 0.000 1.176 178 A CA -0.353 51.867 52.037 0.305 0.000 0.757 178 A CB 1.531 20.725 19.000 0.324 0.000 1.337 178 A HN 1.246 nan 8.150 nan 0.000 0.423 179 S N -1.114 114.690 115.700 0.172 0.000 2.840 179 S HA 0.925 5.395 4.470 -0.000 0.000 0.307 179 S C -0.865 173.846 174.600 0.185 0.000 1.180 179 S CA -0.462 57.846 58.200 0.180 0.000 0.846 179 S CB 1.861 65.167 63.200 0.177 0.000 1.233 179 S HN 1.067 nan 8.310 nan 0.000 0.548 180 S N 0.446 116.305 115.700 0.265 0.000 2.583 180 S HA 0.478 4.948 4.470 -0.000 0.000 0.294 180 S C -1.983 172.857 174.600 0.401 0.000 1.121 180 S CA -0.788 57.609 58.200 0.329 0.000 0.910 180 S CB 0.562 64.064 63.200 0.504 0.000 1.102 180 S HN 0.657 nan 8.310 nan 0.000 0.451 181 Y N 1.215 121.554 120.300 0.064 0.000 2.587 181 Y HA 0.887 5.437 4.550 -0.000 0.000 0.337 181 Y C -0.987 174.575 175.900 -0.563 0.000 1.065 181 Y CA -1.420 56.556 58.100 -0.206 0.000 1.126 181 Y CB 0.966 39.333 38.460 -0.155 0.000 1.279 181 Y HN 0.513 nan 8.280 nan 0.000 0.489 182 L N 3.002 123.934 121.223 -0.485 0.000 2.427 182 L HA 0.377 4.716 4.340 -0.000 0.000 0.264 182 L C -0.926 175.773 176.870 -0.284 0.000 0.989 182 L CA -0.615 53.873 54.840 -0.588 0.000 0.865 182 L CB 1.703 43.135 42.059 -1.044 0.000 1.209 182 L HN 0.880 nan 8.230 nan 0.000 0.430 183 S N 5.685 121.328 115.700 -0.095 0.000 2.494 183 S HA 0.465 4.935 4.470 -0.000 0.000 0.312 183 S C -0.017 174.496 174.600 -0.145 0.000 1.121 183 S CA -0.404 57.731 58.200 -0.109 0.000 1.068 183 S CB 0.158 63.344 63.200 -0.023 0.000 1.141 183 S HN 0.407 nan 8.310 nan 0.000 0.527 184 L N 2.238 123.346 121.223 -0.192 0.000 2.304 184 L HA 0.621 4.961 4.340 -0.000 0.000 0.268 184 L C 0.915 177.721 176.870 -0.106 0.000 1.010 184 L CA -0.895 53.852 54.840 -0.155 0.000 0.813 184 L CB 1.775 43.710 42.059 -0.207 0.000 1.315 184 L HN 0.532 nan 8.230 nan 0.000 0.445 185 T N -3.558 110.972 114.554 -0.041 0.000 2.923 185 T HA 0.376 4.726 4.350 -0.000 0.000 0.281 185 T C -2.251 172.497 174.700 0.079 0.000 0.995 185 T CA -1.836 60.263 62.100 -0.001 0.000 0.985 185 T CB 1.616 70.494 68.868 0.017 0.000 1.114 185 T HN 0.263 nan 8.240 nan 0.000 0.548 186 P HA -0.031 nan 4.420 nan 0.000 0.221 186 P C 1.429 178.898 177.300 0.281 0.000 1.150 186 P CA 0.559 63.847 63.100 0.313 0.000 0.800 186 P CB 0.123 31.953 31.700 0.217 0.000 0.787 187 E N 0.247 120.539 120.200 0.153 0.000 2.158 187 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 187 E C 1.720 178.390 176.600 0.116 0.000 0.982 187 E CA 1.128 57.595 56.400 0.111 0.000 0.823 187 E CB -0.145 29.604 29.700 0.082 0.000 0.766 187 E HN 0.253 nan 8.360 nan 0.000 0.468 188 Q N -0.260 119.612 119.800 0.121 0.000 2.172 188 Q HA -0.077 4.263 4.340 -0.000 0.000 0.200 188 Q C 1.898 177.915 176.000 0.029 0.000 0.964 188 Q CA 1.517 57.378 55.803 0.096 0.000 0.855 188 Q CB -0.268 28.522 28.738 0.086 0.000 0.918 188 Q HN 0.507 nan 8.270 nan 0.000 0.444 189 W N 1.211 122.472 121.300 -0.064 0.000 2.444 189 W HA 0.027 4.687 4.660 -0.000 0.000 0.308 189 W C 0.125 176.660 176.519 0.025 0.000 1.183 189 W CA 0.475 57.816 57.345 -0.006 0.000 1.340 189 W CB 0.155 29.592 29.460 -0.038 0.000 1.138 189 W HN -0.213 nan 8.180 nan 0.000 0.510 190 K N 1.883 122.096 120.400 -0.312 0.000 2.296 190 K HA 0.147 4.467 4.320 -0.000 0.000 0.257 190 K C -0.067 176.455 176.600 -0.129 0.000 1.088 190 K CA 0.502 56.499 56.287 -0.483 0.000 0.980 190 K CB 0.528 32.790 32.500 -0.397 0.000 1.430 190 K HN 0.204 nan 8.250 nan 0.000 0.441 191 S N 0.299 115.955 115.700 -0.074 0.000 2.453 191 S HA -0.012 4.458 4.470 -0.000 0.000 0.185 191 S C 0.029 174.686 174.600 0.095 0.000 0.794 191 S CA -0.523 57.718 58.200 0.067 0.000 1.376 191 S CB -0.260 63.058 63.200 0.197 0.000 0.954 191 S HN 0.454 nan 8.310 nan 0.000 0.339 192 H N 2.050 121.039 119.070 -0.135 0.000 2.603 192 H HA 0.614 5.170 4.556 -0.000 0.000 0.370 192 H C 1.562 176.789 175.328 -0.168 0.000 1.225 192 H CA -0.347 55.600 56.048 -0.168 0.000 1.410 192 H CB 0.426 30.021 29.762 -0.278 0.000 1.495 192 H HN 0.045 nan 8.280 nan 0.000 0.602 193 R N 0.732 121.215 120.500 -0.029 0.000 2.061 193 R HA -0.041 4.299 4.340 -0.000 0.000 0.230 193 R C -0.120 176.162 176.300 -0.030 0.000 1.140 193 R CA 1.479 57.551 56.100 -0.047 0.000 0.940 193 R CB -0.161 30.106 30.300 -0.054 0.000 0.839 193 R HN 0.761 nan 8.270 nan 0.000 0.429 194 S N -2.873 112.818 115.700 -0.015 0.000 2.776 194 S HA 0.550 5.020 4.470 -0.000 0.000 0.292 194 S C -1.240 173.380 174.600 0.033 0.000 1.187 194 S CA -0.872 57.358 58.200 0.051 0.000 0.834 194 S CB 1.490 64.729 63.200 0.065 0.000 1.199 194 S HN 0.139 nan 8.310 nan 0.000 0.514 195 Y N -0.043 120.386 120.300 0.214 0.000 2.662 195 Y HA 0.788 5.338 4.550 -0.000 0.000 0.335 195 Y C -0.106 175.933 175.900 0.231 0.000 1.066 195 Y CA -0.486 57.777 58.100 0.270 0.000 1.116 195 Y CB 2.577 41.244 38.460 0.344 0.000 1.308 195 Y HN 0.787 nan 8.280 nan 0.000 0.502 196 S N 0.486 116.443 115.700 0.428 0.000 2.592 196 S HA 0.220 4.690 4.470 -0.000 0.000 0.275 196 S C -1.794 172.777 174.600 -0.049 0.000 1.169 196 S CA -0.687 57.611 58.200 0.162 0.000 0.958 196 S CB 1.153 64.400 63.200 0.078 0.000 1.095 196 S HN 0.723 nan 8.310 nan 0.000 0.471 197 c N 4.279 122.655 118.600 -0.373 0.000 2.303 197 c HA 0.573 5.143 4.570 -0.000 0.000 0.341 197 c C 0.228 174.074 174.090 -0.406 0.000 1.244 197 c CA -0.145 55.706 56.329 -0.797 0.000 1.765 197 c CB -0.592 41.249 42.510 -1.114 0.000 2.379 197 c HN 0.910 nan 8.230 nan 0.000 0.530 198 Q N 4.905 124.507 119.800 -0.331 0.000 2.325 198 Q HA 0.653 4.992 4.340 -0.000 0.000 0.262 198 Q C -1.339 174.540 176.000 -0.203 0.000 0.968 198 Q CA -0.364 55.321 55.803 -0.198 0.000 0.877 198 Q CB 1.283 29.949 28.738 -0.119 0.000 1.253 198 Q HN 0.711 nan 8.270 nan 0.000 0.448 199 V N 3.442 123.251 119.914 -0.175 0.000 2.628 199 V HA 0.563 4.683 4.120 -0.000 0.000 0.306 199 V C -0.319 175.702 176.094 -0.122 0.000 1.045 199 V CA -0.567 61.630 62.300 -0.173 0.000 0.905 199 V CB 2.136 33.835 31.823 -0.208 0.000 0.997 199 V HN 0.930 nan 8.190 nan 0.000 0.436 200 T N 2.018 116.507 114.554 -0.109 0.000 2.908 200 T HA 0.711 5.060 4.350 -0.000 0.000 0.290 200 T C -1.125 173.565 174.700 -0.016 0.000 1.034 200 T CA -0.639 61.427 62.100 -0.057 0.000 1.010 200 T CB 1.718 70.555 68.868 -0.053 0.000 1.068 200 T HN 0.845 nan 8.240 nan 0.000 0.481 201 H N 0.281 119.289 119.070 -0.103 0.000 3.179 201 H HA 0.363 4.919 4.556 -0.000 0.000 0.331 201 H C -0.850 174.456 175.328 -0.036 0.000 1.013 201 H CA -0.293 55.706 56.048 -0.081 0.000 1.430 201 H CB 0.892 30.607 29.762 -0.078 0.000 1.895 201 H HN 0.779 nan 8.280 nan 0.000 0.468 202 E N 3.648 123.677 120.200 -0.284 0.000 2.160 202 E HA -0.248 4.101 4.350 -0.000 0.000 0.180 202 E C 1.258 177.813 176.600 -0.074 0.000 1.452 202 E CA 1.980 58.261 56.400 -0.198 0.000 0.683 202 E CB -1.201 28.359 29.700 -0.234 0.000 1.072 202 E HN 1.121 nan 8.360 nan 0.000 0.332 203 G N -0.362 108.405 108.800 -0.054 0.000 2.812 203 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.219 203 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.219 203 G C 0.339 175.231 174.900 -0.012 0.000 1.275 203 G CA -0.014 45.069 45.100 -0.027 0.000 0.769 203 G HN 0.830 nan 8.290 nan 0.000 0.527 204 S N 1.256 116.960 115.700 0.005 0.000 2.537 204 S HA 0.506 4.975 4.470 -0.000 0.000 0.286 204 S C 0.023 174.628 174.600 0.008 0.000 1.299 204 S CA 0.791 59.002 58.200 0.018 0.000 1.067 204 S CB 1.757 64.987 63.200 0.051 0.000 0.864 204 S HN 0.706 nan 8.310 nan 0.000 0.494 205 T N 3.019 117.568 114.554 -0.008 0.000 2.807 205 T HA 0.518 4.868 4.350 -0.000 0.000 0.279 205 T C -0.039 174.642 174.700 -0.032 0.000 0.993 205 T CA -0.522 61.562 62.100 -0.027 0.000 0.970 205 T CB 0.618 69.466 68.868 -0.033 0.000 0.950 205 T HN 0.404 nan 8.240 nan 0.000 0.441 206 V N 3.671 123.555 119.914 -0.050 0.000 3.109 206 V HA 0.670 4.790 4.120 -0.000 0.000 0.317 206 V C 0.103 176.152 176.094 -0.074 0.000 1.074 206 V CA -0.749 61.516 62.300 -0.059 0.000 1.033 206 V CB 1.757 33.538 31.823 -0.071 0.000 1.111 206 V HN 0.764 nan 8.190 nan 0.000 0.458 207 E N 0.951 121.108 120.200 -0.072 0.000 2.335 207 E HA 0.510 4.860 4.350 -0.000 0.000 0.280 207 E C -1.604 174.950 176.600 -0.076 0.000 0.918 207 E CA -0.863 55.488 56.400 -0.081 0.000 0.765 207 E CB 2.663 32.331 29.700 -0.054 0.000 1.218 207 E HN 0.435 nan 8.360 nan 0.000 0.425 208 K N 1.142 121.485 120.400 -0.096 0.000 2.443 208 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 208 K C -1.286 175.293 176.600 -0.036 0.000 0.933 208 K CA -0.411 55.831 56.287 -0.075 0.000 0.792 208 K CB 1.849 34.283 32.500 -0.110 0.000 1.185 208 K HN 0.426 nan 8.250 nan 0.000 0.425 209 T N 1.066 115.625 114.554 0.009 0.000 2.924 209 T HA 0.629 4.979 4.350 -0.000 0.000 0.291 209 T C -1.224 173.542 174.700 0.110 0.000 1.045 209 T CA -0.772 61.370 62.100 0.070 0.000 1.015 209 T CB 1.855 70.755 68.868 0.053 0.000 1.103 209 T HN 0.284 nan 8.240 nan 0.000 0.496 210 V N 0.993 121.023 119.914 0.194 0.000 2.686 210 V HA 0.839 4.959 4.120 -0.000 0.000 0.306 210 V C -1.312 174.929 176.094 0.245 0.000 1.065 210 V CA -0.677 61.765 62.300 0.237 0.000 0.894 210 V CB 1.340 33.354 31.823 0.319 0.000 1.004 210 V HN 1.199 nan 8.190 nan 0.000 0.424 211 A N 7.189 130.115 122.820 0.177 0.000 2.318 211 A HA 0.923 5.243 4.320 -0.000 0.000 0.324 211 A C -2.787 174.838 177.584 0.068 0.000 1.170 211 A CA -1.948 50.138 52.037 0.082 0.000 0.810 211 A CB 1.443 20.464 19.000 0.035 0.000 1.198 211 A HN 0.716 nan 8.150 nan 0.000 0.484 212 P HA 0.117 nan 4.420 nan 0.000 0.252 212 P C 0.247 177.518 177.300 -0.049 0.000 1.183 212 P CA 0.976 63.858 63.100 -0.365 0.000 0.973 212 P CB 0.511 31.654 31.700 -0.929 0.000 0.990 213 T N 1.317 115.942 114.554 0.119 0.000 3.608 213 T HA -0.019 4.331 4.350 -0.000 0.000 0.293 213 T C 1.278 176.052 174.700 0.125 0.000 0.933 213 T CA 0.390 62.545 62.100 0.091 0.000 1.081 213 T CB -0.360 68.548 68.868 0.067 0.000 1.166 213 T HN 0.483 nan 8.240 nan 0.000 0.500 214 E N 0.724 121.025 120.200 0.168 0.000 4.430 214 E HA -0.433 3.917 4.350 -0.000 0.000 0.225 214 E C 1.195 177.855 176.600 0.100 0.000 0.800 214 E CA 1.842 58.333 56.400 0.151 0.000 1.238 214 E CB -2.092 27.715 29.700 0.180 0.000 1.657 214 E HN 0.708 nan 8.360 nan 0.000 0.381 215 C N -0.154 119.194 119.300 0.080 0.000 4.909 215 C HA -0.341 4.119 4.460 -0.000 0.000 0.274 215 C C 1.605 176.630 174.990 0.058 0.000 2.031 215 C CA 1.728 60.781 59.018 0.060 0.000 1.853 215 C CB -2.002 25.769 27.740 0.051 0.000 3.229 215 C HN 0.979 nan 8.230 nan 0.000 0.654 216 S N 0.000 115.732 115.700 0.053 0.000 2.498 216 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 216 S CA 0.000 58.227 58.200 0.045 0.000 1.107 216 S CB 0.000 63.224 63.200 0.040 0.000 0.593 216 S HN 0.000 nan 8.310 nan 0.000 0.517