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 3knx_1_C DATA FIRST_RESID 29 DATA SEQUENCE VEGEVQIVST ATQTFLATCI NGVCWTVYHG AGTRTIASPK GPVIQMYTNV DATA SEQUENCE DQDLVGWPAP QGSRSLTPCT CGSSDLYLVT RHADVIPVRR RGDSRGSLLS DATA SEQUENCE PRPISYLKGS SGGPLLCPAG HAVGLFRAAV CTRGVAKAVD FIPVENLETT DATA SEQUENCE M 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.091 176.094 -0.006 0.000 1.182 29 V CA 0.000 62.297 62.300 -0.004 0.000 1.235 29 V CB 0.000 31.821 31.823 -0.004 0.000 1.184 30 E N 0.383 120.581 120.200 -0.004 0.000 2.288 30 E HA 0.702 5.052 4.350 -0.000 0.000 0.268 30 E C -0.313 176.286 176.600 -0.001 0.000 0.885 30 E CA -0.630 55.767 56.400 -0.004 0.000 0.767 30 E CB 2.737 32.436 29.700 -0.002 0.000 1.220 30 E HN 0.985 nan 8.360 nan 0.000 0.427 31 G N 0.894 109.693 108.800 -0.001 0.000 2.388 31 G HA2 0.286 4.246 3.960 -0.000 0.000 0.330 31 G HA3 0.286 4.246 3.960 -0.000 0.000 0.330 31 G C -0.070 174.837 174.900 0.012 0.000 1.142 31 G CA -0.305 44.797 45.100 0.003 0.000 0.908 31 G HN 0.448 nan 8.290 nan 0.000 0.473 32 E N -0.074 120.137 120.200 0.019 0.000 2.276 32 E HA 0.104 4.454 4.350 -0.000 0.000 0.193 32 E C 0.656 177.285 176.600 0.049 0.000 0.983 32 E CA 0.305 56.725 56.400 0.033 0.000 0.861 32 E CB 0.763 30.482 29.700 0.031 0.000 0.817 32 E HN 0.258 nan 8.360 nan 0.000 0.485 33 V N 1.879 121.816 119.914 0.039 0.000 2.459 33 V HA 0.322 4.442 4.120 -0.000 0.000 0.295 33 V C -0.552 175.555 176.094 0.023 0.000 1.029 33 V CA -0.900 61.428 62.300 0.047 0.000 0.874 33 V CB 1.552 33.402 31.823 0.044 0.000 0.985 33 V HN 0.000 nan 8.190 nan 0.000 0.438 34 Q N 3.419 123.233 119.800 0.023 0.000 2.282 34 Q HA 0.621 4.961 4.340 -0.000 0.000 0.260 34 Q C -0.710 175.263 176.000 -0.046 0.000 0.964 34 Q CA -0.216 55.576 55.803 -0.018 0.000 0.880 34 Q CB 2.274 30.995 28.738 -0.028 0.000 1.286 34 Q HN 0.680 nan 8.270 nan 0.000 0.445 35 I N 3.186 123.709 120.570 -0.078 0.000 2.287 35 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 35 I C -0.281 175.728 176.117 -0.180 0.000 1.069 35 I CA -0.906 60.327 61.300 -0.112 0.000 1.237 35 I CB 0.302 38.247 38.000 -0.091 0.000 1.418 35 I HN 0.344 nan 8.210 nan 0.000 0.481 36 V N 3.062 122.794 119.914 -0.304 0.000 2.850 36 V HA 0.894 5.014 4.120 -0.000 0.000 0.315 36 V C -0.036 175.743 176.094 -0.526 0.000 1.064 36 V CA -0.385 61.667 62.300 -0.413 0.000 0.979 36 V CB 1.835 33.366 31.823 -0.487 0.000 1.039 36 V HN 0.734 nan 8.190 nan 0.000 0.452 37 S N 1.486 116.970 115.700 -0.359 0.000 2.546 37 S HA 0.842 5.312 4.470 -0.000 0.000 0.274 37 S C -0.299 174.249 174.600 -0.087 0.000 1.121 37 S CA 0.050 58.124 58.200 -0.209 0.000 0.887 37 S CB 1.875 65.017 63.200 -0.097 0.000 1.094 37 S HN 1.732 nan 8.310 nan 0.000 0.474 38 T N -0.645 113.946 114.554 0.062 0.000 2.819 38 T HA 0.789 5.138 4.350 -0.000 0.000 0.271 38 T C 1.478 176.217 174.700 0.065 0.000 0.986 38 T CA -0.336 61.821 62.100 0.095 0.000 0.989 38 T CB 0.511 69.499 68.868 0.201 0.000 1.396 38 T HN 1.199 nan 8.240 nan 0.000 0.597 39 A N 0.248 123.103 122.820 0.057 0.000 2.014 39 A HA 0.087 4.407 4.320 -0.000 0.000 0.218 39 A C 2.293 179.906 177.584 0.049 0.000 1.163 39 A CA 1.907 53.968 52.037 0.040 0.000 0.652 39 A CB -1.439 17.579 19.000 0.030 0.000 0.808 39 A HN 0.994 nan 8.150 nan 0.000 0.449 40 T N -2.599 111.996 114.554 0.069 0.000 3.046 40 T HA 0.230 4.580 4.350 -0.000 0.000 0.242 40 T C 0.869 175.623 174.700 0.089 0.000 1.018 40 T CA 0.449 62.589 62.100 0.066 0.000 1.131 40 T CB -0.176 68.725 68.868 0.055 0.000 0.904 40 T HN 0.690 nan 8.240 nan 0.000 0.459 41 Q N 0.251 120.137 119.800 0.143 0.000 2.668 41 Q HA 0.723 5.063 4.340 -0.000 0.000 0.298 41 Q C -1.639 174.528 176.000 0.278 0.000 1.071 41 Q CA -1.083 54.834 55.803 0.191 0.000 0.789 41 Q CB 1.724 30.569 28.738 0.179 0.000 1.497 41 Q HN 0.045 nan 8.270 nan 0.000 0.460 42 T N 0.959 115.697 114.554 0.307 0.000 2.912 42 T HA 0.765 5.115 4.350 -0.000 0.000 0.299 42 T C -1.168 173.770 174.700 0.397 0.000 1.052 42 T CA -0.511 61.714 62.100 0.208 0.000 0.996 42 T CB 0.805 69.709 68.868 0.060 0.000 1.070 42 T HN 0.590 nan 8.240 nan 0.000 0.465 43 F N -0.409 119.553 119.950 0.020 0.000 3.306 43 F HA 0.794 5.321 4.527 -0.000 0.000 0.326 43 F C -2.132 173.686 175.800 0.029 0.000 1.169 43 F CA -1.671 56.344 58.000 0.026 0.000 0.883 43 F CB 0.557 39.573 39.000 0.027 0.000 1.505 43 F HN 0.409 nan 8.300 nan 0.000 0.504 44 L N 0.988 122.325 121.223 0.191 0.000 2.304 44 L HA 0.979 5.319 4.340 -0.000 0.000 0.268 44 L C -0.528 176.442 176.870 0.167 0.000 1.010 44 L CA -1.275 53.619 54.840 0.089 0.000 0.813 44 L CB 1.748 43.879 42.059 0.121 0.000 1.315 44 L HN 0.987 nan 8.230 nan 0.000 0.445 45 A N -0.081 122.819 122.820 0.133 0.000 2.515 45 A HA 0.811 5.131 4.320 -0.000 0.000 0.298 45 A C -1.021 176.669 177.584 0.177 0.000 1.059 45 A CA -0.414 51.748 52.037 0.209 0.000 0.698 45 A CB 1.932 21.070 19.000 0.231 0.000 1.289 45 A HN 0.573 nan 8.150 nan 0.000 0.404 46 T N 1.087 115.776 114.554 0.226 0.000 2.881 46 T HA 0.364 4.714 4.350 -0.000 0.000 0.291 46 T C -0.590 174.268 174.700 0.264 0.000 0.990 46 T CA -0.251 61.970 62.100 0.202 0.000 0.976 46 T CB 0.665 69.643 68.868 0.184 0.000 0.970 46 T HN 0.704 nan 8.240 nan 0.000 0.438 47 C N 4.617 124.029 119.300 0.186 0.000 2.555 47 C HA 0.471 4.931 4.460 -0.000 0.000 0.385 47 C C 0.438 175.559 174.990 0.218 0.000 1.296 47 C CA -0.617 58.510 59.018 0.182 0.000 1.757 47 C CB -1.945 25.853 27.740 0.098 0.000 2.445 47 C HN 0.717 nan 8.230 nan 0.000 0.571 48 I N 4.417 125.203 120.570 0.360 0.000 2.500 48 I HA 0.271 4.441 4.170 -0.000 0.000 0.286 48 I C -0.323 176.008 176.117 0.356 0.000 1.063 48 I CA -0.278 61.199 61.300 0.295 0.000 1.062 48 I CB 1.359 39.494 38.000 0.225 0.000 1.223 48 I HN 0.634 nan 8.210 nan 0.000 0.435 49 N N 4.694 123.508 118.700 0.190 0.000 2.758 49 N HA -0.182 4.558 4.740 -0.000 0.000 0.248 49 N C 0.789 176.396 175.510 0.161 0.000 1.076 49 N CA 1.450 54.599 53.050 0.164 0.000 0.696 49 N CB -1.010 37.584 38.487 0.178 0.000 0.979 49 N HN 1.152 nan 8.380 nan 0.000 0.550 50 G N -3.468 105.403 108.800 0.118 0.000 2.205 50 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.261 50 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.261 50 G C 0.067 174.989 174.900 0.036 0.000 0.980 50 G CA 0.393 45.537 45.100 0.073 0.000 0.632 50 G HN 0.601 nan 8.290 nan 0.000 0.533 51 V N 0.364 120.291 119.914 0.021 0.000 2.667 51 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 51 V C 0.662 176.559 176.094 -0.329 0.000 1.048 51 V CA -0.414 61.735 62.300 -0.252 0.000 0.928 51 V CB 1.858 33.329 31.823 -0.586 0.000 1.004 51 V HN 0.592 nan 8.190 nan 0.000 0.444 52 C N 5.754 124.888 119.300 -0.277 0.000 2.223 52 C HA 0.612 5.072 4.460 -0.000 0.000 0.324 52 C C -0.466 174.470 174.990 -0.090 0.000 1.196 52 C CA -0.959 58.043 59.018 -0.026 0.000 1.628 52 C CB -1.443 26.402 27.740 0.174 0.000 2.229 52 C HN 0.803 nan 8.230 nan 0.000 0.486 53 W N 3.870 125.255 121.300 0.143 0.000 2.497 53 W HA 0.736 5.396 4.660 -0.000 0.000 0.359 53 W C 0.667 177.236 176.519 0.083 0.000 1.131 53 W CA -0.229 57.152 57.345 0.060 0.000 1.280 53 W CB 1.078 30.559 29.460 0.035 0.000 1.319 53 W HN 0.669 nan 8.180 nan 0.000 0.626 54 T N -1.123 113.596 114.554 0.276 0.000 2.654 54 T HA 0.375 4.725 4.350 -0.000 0.000 0.303 54 T C -1.674 173.068 174.700 0.071 0.000 1.656 54 T CA -0.749 61.477 62.100 0.210 0.000 0.971 54 T CB 0.153 69.227 68.868 0.344 0.000 1.811 54 T HN 0.627 nan 8.240 nan 0.000 0.483 55 V N 2.184 122.063 119.914 -0.059 0.000 2.465 55 V HA 0.501 4.621 4.120 -0.000 0.000 0.279 55 V C 1.110 177.040 176.094 -0.273 0.000 1.045 55 V CA -0.441 61.701 62.300 -0.263 0.000 0.938 55 V CB 0.655 32.050 31.823 -0.713 0.000 0.986 55 V HN 0.930 nan 8.190 nan 0.000 0.467 56 Y N 4.304 124.474 120.300 -0.217 0.000 2.256 56 Y HA -0.245 4.305 4.550 -0.000 0.000 0.288 56 Y C 2.488 178.309 175.900 -0.130 0.000 1.155 56 Y CA 2.416 60.434 58.100 -0.136 0.000 1.203 56 Y CB -0.145 38.276 38.460 -0.066 0.000 0.980 56 Y HN 0.929 nan 8.280 nan 0.000 0.530 57 H N -2.728 116.354 119.070 0.020 0.000 2.545 57 H HA 0.057 4.613 4.556 -0.000 0.000 0.282 57 H C 1.794 176.951 175.328 -0.284 0.000 1.020 57 H CA 0.860 56.862 56.048 -0.077 0.000 1.243 57 H CB -0.154 29.561 29.762 -0.078 0.000 1.377 57 H HN 0.457 nan 8.280 nan 0.000 0.581 58 G N 0.195 108.657 108.800 -0.562 0.000 2.742 58 G HA2 0.197 4.157 3.960 -0.000 0.000 0.204 58 G HA3 0.197 4.157 3.960 -0.000 0.000 0.204 58 G C 1.740 176.353 174.900 -0.478 0.000 1.126 58 G CA 0.397 44.892 45.100 -1.009 0.000 0.829 58 G HN 0.486 nan 8.290 nan 0.000 0.574 59 A N -0.236 122.454 122.820 -0.216 0.000 1.943 59 A HA 0.504 4.824 4.320 -0.000 0.000 0.213 59 A C 2.011 179.496 177.584 -0.165 0.000 1.181 59 A CA 1.627 53.718 52.037 0.089 0.000 0.653 59 A CB -0.702 18.424 19.000 0.210 0.000 0.833 59 A HN 1.741 nan 8.150 nan 0.000 0.451 60 G N -0.981 107.477 108.800 -0.570 0.000 2.536 60 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.277 60 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.277 60 G C 0.707 175.102 174.900 -0.841 0.000 1.155 60 G CA 1.445 45.951 45.100 -0.990 0.000 0.960 60 G HN 1.236 nan 8.290 nan 0.000 0.544 61 T N -0.918 113.441 114.554 -0.326 0.000 3.145 61 T HA 0.501 4.851 4.350 -0.000 0.000 0.281 61 T C 0.852 175.572 174.700 0.033 0.000 1.003 61 T CA 0.528 62.574 62.100 -0.089 0.000 0.901 61 T CB 0.471 69.357 68.868 0.029 0.000 1.112 61 T HN 0.671 nan 8.240 nan 0.000 0.535 62 R N 2.957 123.494 120.500 0.062 0.000 2.697 62 R HA 0.206 4.546 4.340 -0.000 0.000 0.265 62 R C 0.426 176.933 176.300 0.345 0.000 1.009 62 R CA 0.560 56.757 56.100 0.163 0.000 1.099 62 R CB 0.314 30.714 30.300 0.167 0.000 0.965 62 R HN 0.467 nan 8.270 nan 0.000 0.428 63 T N 0.957 115.640 114.554 0.215 0.000 2.899 63 T HA 0.389 4.739 4.350 -0.000 0.000 0.284 63 T C 0.455 175.094 174.700 -0.100 0.000 1.004 63 T CA -0.852 61.358 62.100 0.183 0.000 1.043 63 T CB 1.046 69.945 68.868 0.052 0.000 1.013 63 T HN 0.519 nan 8.240 nan 0.000 0.518 64 I N 1.251 121.497 120.570 -0.540 0.000 2.437 64 I HA 0.592 4.762 4.170 -0.000 0.000 0.298 64 I C 0.616 176.477 176.117 -0.427 0.000 0.984 64 I CA -1.040 59.783 61.300 -0.795 0.000 1.214 64 I CB 1.130 38.198 38.000 -1.554 0.000 1.365 64 I HN 1.008 nan 8.210 nan 0.000 0.469 65 A N 5.113 127.736 122.820 -0.328 0.000 2.448 65 A HA 0.506 4.826 4.320 -0.000 0.000 0.239 65 A C -0.114 177.350 177.584 -0.200 0.000 1.080 65 A CA 0.384 52.294 52.037 -0.212 0.000 0.779 65 A CB 0.291 19.189 19.000 -0.170 0.000 1.026 65 A HN 0.817 nan 8.150 nan 0.000 0.499 66 S N 0.543 116.158 115.700 -0.141 0.000 2.565 66 S HA 0.616 5.086 4.470 -0.000 0.000 0.269 66 S C -2.718 171.831 174.600 -0.084 0.000 1.153 66 S CA -0.704 57.427 58.200 -0.116 0.000 0.835 66 S CB 1.202 64.335 63.200 -0.112 0.000 1.122 66 S HN 0.278 nan 8.310 nan 0.000 0.462 67 P HA 0.196 nan 4.420 nan 0.000 0.226 67 P C 0.244 177.515 177.300 -0.048 0.000 1.153 67 P CA 0.796 63.863 63.100 -0.055 0.000 0.777 67 P CB 0.023 31.693 31.700 -0.049 0.000 0.794 68 K N -0.850 119.520 120.400 -0.051 0.000 2.399 68 K HA 0.446 4.766 4.320 -0.000 0.000 0.204 68 K C 0.570 177.143 176.600 -0.045 0.000 1.023 68 K CA 0.081 56.342 56.287 -0.043 0.000 1.127 68 K CB 0.503 32.979 32.500 -0.040 0.000 0.856 68 K HN 0.109 nan 8.250 nan 0.000 0.514 69 G N 1.267 110.035 108.800 -0.054 0.000 2.541 69 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.686 69 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.686 69 G C -2.965 171.893 174.900 -0.068 0.000 1.286 69 G CA -1.414 43.653 45.100 -0.054 0.000 0.894 69 G HN -0.150 nan 8.290 nan 0.000 0.575 70 P HA 0.369 nan 4.420 nan 0.000 0.266 70 P C 0.111 177.372 177.300 -0.063 0.000 1.215 70 P CA -0.058 62.998 63.100 -0.074 0.000 0.763 70 P CB 1.341 33.013 31.700 -0.047 0.000 0.806 71 V N 6.223 126.081 119.914 -0.094 0.000 2.398 71 V HA 0.457 4.577 4.120 -0.000 0.000 0.286 71 V C 0.032 176.132 176.094 0.011 0.000 1.026 71 V CA -0.988 61.279 62.300 -0.056 0.000 0.868 71 V CB 0.259 32.035 31.823 -0.080 0.000 0.982 71 V HN 0.436 nan 8.190 nan 0.000 0.443 72 I N 3.919 124.530 120.570 0.068 0.000 2.945 72 I HA 0.448 4.618 4.170 -0.000 0.000 0.292 72 I C 0.436 176.712 176.117 0.264 0.000 1.093 72 I CA -0.565 60.830 61.300 0.157 0.000 1.336 72 I CB 0.604 38.648 38.000 0.073 0.000 1.435 72 I HN 0.681 nan 8.210 nan 0.000 0.593 73 Q N 3.326 123.276 119.800 0.250 0.000 2.524 73 Q HA 0.152 4.492 4.340 -0.000 0.000 0.246 73 Q C 0.504 176.432 176.000 -0.120 0.000 1.063 73 Q CA 0.140 55.930 55.803 -0.021 0.000 0.945 73 Q CB 0.943 29.530 28.738 -0.251 0.000 1.292 73 Q HN 0.823 nan 8.270 nan 0.000 0.518 74 M N -1.802 117.618 119.600 -0.300 0.000 2.279 74 M HA 0.307 4.787 4.480 -0.000 0.000 0.299 74 M C -0.943 174.906 176.300 -0.752 0.000 0.970 74 M CA 0.177 55.164 55.300 -0.522 0.000 1.065 74 M CB 0.914 33.118 32.600 -0.660 0.000 1.669 74 M HN 0.385 nan 8.290 nan 0.000 0.582 75 Y N 0.366 120.596 120.300 -0.116 0.000 2.544 75 Y HA 0.593 5.143 4.550 -0.000 0.000 0.342 75 Y C -0.614 175.267 175.900 -0.031 0.000 1.062 75 Y CA -1.107 56.978 58.100 -0.024 0.000 1.023 75 Y CB 2.153 40.657 38.460 0.073 0.000 1.308 75 Y HN -0.008 nan 8.280 nan 0.000 0.457 76 T N 1.125 115.795 114.554 0.193 0.000 3.751 76 T HA 0.059 4.409 4.350 -0.000 0.000 0.240 76 T C -0.805 173.959 174.700 0.106 0.000 1.004 76 T CA -0.715 61.470 62.100 0.141 0.000 1.645 76 T CB -0.189 68.753 68.868 0.125 0.000 0.763 76 T HN 0.516 nan 8.240 nan 0.000 0.625 77 N N 2.643 121.406 118.700 0.105 0.000 2.671 77 N HA 0.068 4.808 4.740 -0.000 0.000 0.274 77 N C 1.467 176.937 175.510 -0.066 0.000 1.188 77 N CA -0.105 52.958 53.050 0.021 0.000 1.065 77 N CB 0.272 38.773 38.487 0.023 0.000 1.415 77 N HN 0.260 nan 8.380 nan 0.000 0.511 78 V N 1.738 121.539 119.914 -0.189 0.000 2.324 78 V HA -0.275 3.845 4.120 -0.000 0.000 0.250 78 V C 2.037 177.953 176.094 -0.296 0.000 1.060 78 V CA 2.024 64.034 62.300 -0.483 0.000 1.042 78 V CB -0.625 30.849 31.823 -0.582 0.000 0.650 78 V HN 0.535 nan 8.190 nan 0.000 0.450 79 D N 0.438 120.735 120.400 -0.172 0.000 2.092 79 D HA -0.229 4.411 4.640 -0.000 0.000 0.193 79 D C 2.066 178.313 176.300 -0.088 0.000 0.994 79 D CA 1.655 55.586 54.000 -0.115 0.000 0.828 79 D CB -0.214 40.537 40.800 -0.081 0.000 0.963 79 D HN 0.555 nan 8.370 nan 0.000 0.450 80 Q N -0.369 119.389 119.800 -0.071 0.000 2.329 80 Q HA 0.059 4.399 4.340 -0.000 0.000 0.208 80 Q C -0.235 175.749 176.000 -0.027 0.000 0.934 80 Q CA 0.351 56.124 55.803 -0.050 0.000 0.951 80 Q CB 0.333 29.040 28.738 -0.052 0.000 1.017 80 Q HN 0.228 nan 8.270 nan 0.000 0.490 81 D N 0.279 120.663 120.400 -0.028 0.000 2.751 81 D HA -0.195 4.445 4.640 -0.000 0.000 0.233 81 D C -1.440 174.889 176.300 0.048 0.000 1.149 81 D CA 0.539 54.560 54.000 0.034 0.000 0.682 81 D CB -0.792 40.047 40.800 0.065 0.000 1.068 81 D HN 0.227 nan 8.370 nan 0.000 0.429 82 L N -0.104 121.153 121.223 0.058 0.000 2.362 82 L HA 0.739 5.079 4.340 -0.000 0.000 0.275 82 L C -0.578 176.387 176.870 0.157 0.000 0.998 82 L CA -0.757 54.140 54.840 0.094 0.000 0.820 82 L CB 1.990 44.078 42.059 0.048 0.000 1.270 82 L HN 0.013 nan 8.230 nan 0.000 0.415 83 V N 1.106 121.102 119.914 0.136 0.000 3.141 83 V HA 1.107 5.227 4.120 -0.000 0.000 0.312 83 V C -0.412 175.650 176.094 -0.054 0.000 1.157 83 V CA -0.070 62.226 62.300 -0.007 0.000 1.041 83 V CB 1.626 33.283 31.823 -0.277 0.000 1.071 83 V HN 1.078 nan 8.190 nan 0.000 0.441 84 G N 0.676 109.266 108.800 -0.350 0.000 2.761 84 G HA2 0.554 4.514 3.960 -0.000 0.000 0.296 84 G HA3 0.554 4.514 3.960 -0.000 0.000 0.296 84 G C -1.503 173.084 174.900 -0.522 0.000 1.416 84 G CA -0.558 44.212 45.100 -0.551 0.000 1.105 84 G HN 0.778 nan 8.290 nan 0.000 0.565 85 W N 0.625 121.776 121.300 -0.249 0.000 2.758 85 W HA 0.498 5.158 4.660 -0.000 0.000 0.355 85 W C -2.398 173.975 176.519 -0.244 0.000 1.223 85 W CA -1.992 55.227 57.345 -0.210 0.000 1.182 85 W CB 1.279 30.659 29.460 -0.133 0.000 1.464 85 W HN 0.264 nan 8.180 nan 0.000 0.630 86 P HA 0.128 nan 4.420 nan 0.000 0.275 86 P C -0.365 176.938 177.300 0.004 0.000 1.227 86 P CA 0.107 63.200 63.100 -0.013 0.000 0.781 86 P CB 0.460 32.147 31.700 -0.021 0.000 0.906 87 A N 5.705 128.517 122.820 -0.014 0.000 2.566 87 A HA 0.205 4.525 4.320 -0.000 0.000 0.245 87 A C -1.430 176.143 177.584 -0.018 0.000 1.056 87 A CA -0.403 51.633 52.037 -0.002 0.000 0.757 87 A CB -1.194 17.810 19.000 0.007 0.000 0.979 87 A HN 0.442 nan 8.150 nan 0.000 0.508 88 P HA 0.120 nan 4.420 nan 0.000 0.293 88 P C -0.458 176.814 177.300 -0.046 0.000 1.298 88 P CA -0.330 62.733 63.100 -0.062 0.000 0.757 88 P CB 0.503 32.146 31.700 -0.094 0.000 1.262 89 Q N -1.564 118.203 119.800 -0.055 0.000 2.299 89 Q HA 0.409 4.749 4.340 -0.000 0.000 0.246 89 Q C 0.782 176.759 176.000 -0.037 0.000 0.935 89 Q CA 0.307 56.084 55.803 -0.042 0.000 0.887 89 Q CB 0.548 29.258 28.738 -0.046 0.000 1.223 89 Q HN 0.868 nan 8.270 nan 0.000 0.439 90 G N 1.258 110.042 108.800 -0.027 0.000 2.147 90 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.244 90 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.244 90 G C 0.002 174.892 174.900 -0.016 0.000 1.005 90 G CA 0.452 45.538 45.100 -0.022 0.000 0.713 90 G HN 0.673 nan 8.290 nan 0.000 0.515 91 S N -1.017 114.675 115.700 -0.012 0.000 2.648 91 S HA 0.929 5.399 4.470 -0.000 0.000 0.305 91 S C -0.274 174.329 174.600 0.004 0.000 1.094 91 S CA -0.115 58.083 58.200 -0.002 0.000 0.983 91 S CB 2.212 65.413 63.200 0.001 0.000 1.101 91 S HN 1.292 nan 8.310 nan 0.000 0.514 92 R N 0.260 120.767 120.500 0.011 0.000 2.584 92 R HA 0.659 4.999 4.340 -0.000 0.000 0.276 92 R C -1.215 175.098 176.300 0.022 0.000 1.046 92 R CA -0.648 55.459 56.100 0.012 0.000 0.906 92 R CB 1.325 31.628 30.300 0.006 0.000 1.215 92 R HN 0.501 nan 8.270 nan 0.000 0.449 93 S N 2.505 118.219 115.700 0.024 0.000 2.601 93 S HA 0.342 4.812 4.470 -0.000 0.000 0.271 93 S C 0.249 174.854 174.600 0.008 0.000 1.305 93 S CA -0.718 57.505 58.200 0.037 0.000 1.022 93 S CB 0.631 63.862 63.200 0.051 0.000 0.940 93 S HN 0.357 nan 8.310 nan 0.000 0.525 94 L N 1.617 122.849 121.223 0.015 0.000 2.416 94 L HA 0.420 4.760 4.340 -0.000 0.000 0.262 94 L C 0.315 177.133 176.870 -0.088 0.000 1.093 94 L CA -0.504 54.312 54.840 -0.039 0.000 0.801 94 L CB 1.153 43.210 42.059 -0.004 0.000 1.191 94 L HN 0.583 nan 8.230 nan 0.000 0.459 95 T N 1.018 115.431 114.554 -0.234 0.000 2.859 95 T HA 0.396 4.746 4.350 -0.000 0.000 0.281 95 T C -2.474 172.131 174.700 -0.159 0.000 1.005 95 T CA -1.449 60.479 62.100 -0.286 0.000 1.025 95 T CB 1.661 70.111 68.868 -0.697 0.000 0.977 95 T HN 0.270 nan 8.240 nan 0.000 0.458 96 P HA 0.184 nan 4.420 nan 0.000 0.272 96 P C -0.406 176.966 177.300 0.121 0.000 1.240 96 P CA -0.600 62.511 63.100 0.019 0.000 0.791 96 P CB 0.440 32.145 31.700 0.009 0.000 0.978 97 C N 1.815 121.176 119.300 0.101 0.000 2.452 97 C HA 0.406 4.866 4.460 -0.000 0.000 0.379 97 C C 1.613 176.644 174.990 0.069 0.000 1.275 97 C CA 0.669 59.756 59.018 0.115 0.000 2.056 97 C CB -0.758 27.017 27.740 0.057 0.000 2.506 97 C HN 0.770 nan 8.230 nan 0.000 0.560 98 T N 0.391 114.979 114.554 0.056 0.000 3.043 98 T HA 0.030 4.380 4.350 -0.000 0.000 0.272 98 T C 1.054 175.758 174.700 0.007 0.000 0.990 98 T CA 0.578 62.697 62.100 0.032 0.000 0.897 98 T CB -0.698 68.194 68.868 0.041 0.000 1.111 98 T HN 0.967 nan 8.240 nan 0.000 0.529 99 C N 0.054 119.348 119.300 -0.009 0.000 2.696 99 C HA 0.726 5.186 4.460 -0.000 0.000 0.264 99 C C 2.530 177.516 174.990 -0.006 0.000 1.288 99 C CA 0.002 59.009 59.018 -0.018 0.000 1.717 99 C CB -1.159 26.555 27.740 -0.044 0.000 1.893 99 C HN 0.806 nan 8.230 nan 0.000 0.577 100 G N 1.190 109.992 108.800 0.003 0.000 2.302 100 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.263 100 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.263 100 G C 0.472 175.378 174.900 0.010 0.000 0.995 100 G CA 0.844 45.950 45.100 0.010 0.000 0.622 100 G HN 1.267 nan 8.290 nan 0.000 0.538 101 S N 0.756 116.459 115.700 0.004 0.000 2.715 101 S HA 0.255 4.725 4.470 -0.000 0.000 0.318 101 S C 1.601 176.204 174.600 0.006 0.000 1.242 101 S CA 1.143 59.348 58.200 0.007 0.000 1.044 101 S CB 0.271 63.478 63.200 0.012 0.000 0.760 101 S HN 1.527 nan 8.310 nan 0.000 0.501 102 S N 2.720 118.421 115.700 0.002 0.000 2.634 102 S HA 0.188 4.658 4.470 -0.000 0.000 0.221 102 S C -0.255 174.321 174.600 -0.039 0.000 0.952 102 S CA -0.488 57.710 58.200 -0.003 0.000 0.930 102 S CB 0.078 63.282 63.200 0.006 0.000 0.780 102 S HN 0.712 nan 8.310 nan 0.000 0.498 103 D N 2.418 122.791 120.400 -0.046 0.000 2.557 103 D HA 0.350 4.990 4.640 -0.000 0.000 0.236 103 D C -0.467 175.710 176.300 -0.205 0.000 1.154 103 D CA -0.280 53.646 54.000 -0.123 0.000 0.985 103 D CB 0.624 41.401 40.800 -0.038 0.000 1.010 103 D HN 0.183 nan 8.370 nan 0.000 0.516 104 L N 1.164 122.229 121.223 -0.262 0.000 2.475 104 L HA 0.276 4.616 4.340 -0.000 0.000 0.253 104 L C -0.285 176.267 176.870 -0.530 0.000 1.198 104 L CA -0.206 54.491 54.840 -0.239 0.000 0.814 104 L CB 0.040 41.978 42.059 -0.203 0.000 1.134 104 L HN 0.198 nan 8.230 nan 0.000 0.478 105 Y N 0.896 121.150 120.300 -0.076 0.000 2.401 105 Y HA 0.496 5.046 4.550 -0.000 0.000 0.330 105 Y C -0.605 175.246 175.900 -0.081 0.000 1.071 105 Y CA -0.696 57.369 58.100 -0.059 0.000 1.049 105 Y CB 1.793 40.232 38.460 -0.035 0.000 1.239 105 Y HN 0.331 nan 8.280 nan 0.000 0.437 106 L N 4.133 125.365 121.223 0.016 0.000 2.307 106 L HA 0.800 5.140 4.340 -0.000 0.000 0.282 106 L C -1.144 175.720 176.870 -0.011 0.000 1.051 106 L CA -0.520 54.282 54.840 -0.063 0.000 0.804 106 L CB 1.071 43.004 42.059 -0.211 0.000 1.197 106 L HN 0.449 nan 8.230 nan 0.000 0.431 107 V N 3.832 123.743 119.914 -0.005 0.000 2.398 107 V HA 0.506 4.626 4.120 -0.000 0.000 0.286 107 V C 0.489 176.587 176.094 0.006 0.000 1.026 107 V CA -0.298 62.011 62.300 0.016 0.000 0.868 107 V CB 1.418 33.260 31.823 0.031 0.000 0.982 107 V HN 0.954 nan 8.190 nan 0.000 0.443 108 T N 1.869 116.415 114.554 -0.013 0.000 2.849 108 T HA 0.331 4.681 4.350 -0.000 0.000 0.276 108 T C 1.095 175.763 174.700 -0.053 0.000 0.971 108 T CA -0.506 61.573 62.100 -0.035 0.000 0.949 108 T CB 0.785 69.583 68.868 -0.117 0.000 1.093 108 T HN 0.734 nan 8.240 nan 0.000 0.545 109 R N -0.507 119.909 120.500 -0.140 0.000 2.316 109 R HA 0.027 4.367 4.340 -0.000 0.000 0.202 109 R C 0.924 177.025 176.300 -0.331 0.000 1.029 109 R CA 0.789 56.752 56.100 -0.228 0.000 1.018 109 R CB -0.440 29.681 30.300 -0.299 0.000 0.888 109 R HN 0.653 nan 8.270 nan 0.000 0.471 110 H N 0.376 119.414 119.070 -0.053 0.000 2.652 110 H HA 0.345 4.901 4.556 -0.000 0.000 0.274 110 H C 0.506 175.814 175.328 -0.034 0.000 1.021 110 H CA 0.250 56.266 56.048 -0.052 0.000 1.187 110 H CB 1.199 30.903 29.762 -0.097 0.000 1.505 110 H HN 0.368 nan 8.280 nan 0.000 0.530 111 A N 1.374 124.222 122.820 0.046 0.000 3.002 111 A HA -0.161 4.159 4.320 -0.000 0.000 0.272 111 A C -0.758 176.858 177.584 0.052 0.000 1.421 111 A CA 0.591 52.652 52.037 0.040 0.000 0.766 111 A CB -1.876 17.148 19.000 0.041 0.000 1.034 111 A HN 0.316 nan 8.150 nan 0.000 0.541 112 D N -0.216 120.210 120.400 0.044 0.000 2.256 112 D HA 0.522 5.162 4.640 -0.000 0.000 0.246 112 D C -0.124 176.221 176.300 0.076 0.000 1.042 112 D CA -0.168 53.877 54.000 0.074 0.000 0.841 112 D CB 2.040 42.881 40.800 0.069 0.000 1.223 112 D HN 0.206 nan 8.370 nan 0.000 0.470 113 V N 3.492 123.467 119.914 0.101 0.000 2.394 113 V HA 0.377 4.497 4.120 -0.000 0.000 0.282 113 V C 0.393 176.578 176.094 0.151 0.000 1.031 113 V CA -0.568 61.801 62.300 0.115 0.000 0.881 113 V CB 1.301 33.189 31.823 0.107 0.000 0.982 113 V HN 0.385 nan 8.190 nan 0.000 0.451 114 I N 7.126 127.771 120.570 0.125 0.000 2.382 114 I HA 0.367 4.537 4.170 -0.000 0.000 0.286 114 I C -2.498 173.634 176.117 0.025 0.000 1.002 114 I CA -2.083 59.273 61.300 0.092 0.000 1.135 114 I CB 2.416 40.458 38.000 0.070 0.000 1.288 114 I HN 0.405 nan 8.210 nan 0.000 0.448 115 P HA 0.111 nan 4.420 nan 0.000 0.267 115 P C -0.999 176.174 177.300 -0.211 0.000 1.205 115 P CA 0.008 62.976 63.100 -0.220 0.000 0.765 115 P CB 0.759 32.383 31.700 -0.127 0.000 0.828 116 V N 4.246 123.977 119.914 -0.305 0.000 2.569 116 V HA 0.395 4.515 4.120 -0.000 0.000 0.301 116 V C -0.051 175.942 176.094 -0.169 0.000 1.044 116 V CA -0.771 61.423 62.300 -0.177 0.000 0.874 116 V CB 1.955 33.699 31.823 -0.132 0.000 1.002 116 V HN 0.353 nan 8.190 nan 0.000 0.424 117 R N 4.236 124.678 120.500 -0.098 0.000 2.234 117 R HA 0.387 4.727 4.340 -0.000 0.000 0.324 117 R C -0.070 176.226 176.300 -0.007 0.000 1.054 117 R CA -0.310 55.751 56.100 -0.066 0.000 0.912 117 R CB 0.363 30.634 30.300 -0.048 0.000 1.030 117 R HN 0.746 nan 8.270 nan 0.000 0.455 118 R N 3.359 123.868 120.500 0.014 0.000 2.489 118 R HA 0.106 4.446 4.340 -0.000 0.000 0.287 118 R C -0.027 176.309 176.300 0.061 0.000 1.053 118 R CA 0.008 56.160 56.100 0.086 0.000 1.036 118 R CB 0.566 30.928 30.300 0.104 0.000 0.966 118 R HN 0.616 nan 8.270 nan 0.000 0.432 119 R N 2.260 122.799 120.500 0.066 0.000 2.446 119 R HA 0.284 4.624 4.340 -0.000 0.000 0.254 119 R C 0.200 176.505 176.300 0.010 0.000 0.918 119 R CA 0.310 56.426 56.100 0.027 0.000 1.069 119 R CB 1.528 31.836 30.300 0.014 0.000 1.194 119 R HN 0.820 nan 8.270 nan 0.000 0.534 120 G N -0.051 108.757 108.800 0.014 0.000 2.328 120 G HA2 0.067 4.027 3.960 -0.000 0.000 0.295 120 G HA3 0.067 4.027 3.960 -0.000 0.000 0.295 120 G C -0.557 174.312 174.900 -0.052 0.000 1.413 120 G CA -0.601 44.485 45.100 -0.024 0.000 0.817 120 G HN -0.191 nan 8.290 nan 0.000 0.546 121 D N 0.157 120.516 120.400 -0.068 0.000 2.191 121 D HA -0.186 4.454 4.640 -0.000 0.000 0.190 121 D C 2.180 178.310 176.300 -0.284 0.000 1.007 121 D CA 2.416 56.368 54.000 -0.079 0.000 0.865 121 D CB -0.102 40.651 40.800 -0.079 0.000 0.929 121 D HN 0.658 nan 8.370 nan 0.000 0.447 122 S N -1.491 113.901 115.700 -0.514 0.000 2.843 122 S HA 0.411 4.881 4.470 -0.000 0.000 0.249 122 S C 0.225 174.160 174.600 -1.109 0.000 1.047 122 S CA -0.794 56.784 58.200 -1.037 0.000 1.042 122 S CB 1.192 64.092 63.200 -0.501 0.000 0.936 122 S HN 0.106 nan 8.310 nan 0.000 0.531 123 R N -0.278 119.759 120.500 -0.772 0.000 2.643 123 R HA 0.668 5.008 4.340 -0.000 0.000 0.269 123 R C -1.102 175.229 176.300 0.053 0.000 1.037 123 R CA -0.254 55.681 56.100 -0.276 0.000 0.894 123 R CB 1.499 31.712 30.300 -0.145 0.000 1.238 123 R HN 0.332 nan 8.270 nan 0.000 0.459 124 G N 0.527 109.429 108.800 0.170 0.000 2.704 124 G HA2 0.432 4.392 3.960 -0.000 0.000 0.293 124 G HA3 0.432 4.392 3.960 -0.000 0.000 0.293 124 G C -1.578 173.376 174.900 0.089 0.000 1.421 124 G CA -0.638 44.559 45.100 0.162 0.000 0.870 124 G HN 0.593 nan 8.290 nan 0.000 0.492 125 S N 0.565 116.290 115.700 0.041 0.000 2.472 125 S HA 0.684 5.154 4.470 -0.000 0.000 0.303 125 S C 0.119 174.715 174.600 -0.006 0.000 1.099 125 S CA -0.816 57.396 58.200 0.020 0.000 1.077 125 S CB 1.366 64.573 63.200 0.012 0.000 1.031 125 S HN 0.638 nan 8.310 nan 0.000 0.487 126 L N 2.969 124.189 121.223 -0.006 0.000 2.485 126 L HA 0.116 4.456 4.340 -0.000 0.000 0.275 126 L C 1.191 178.044 176.870 -0.028 0.000 1.207 126 L CA -0.358 54.468 54.840 -0.023 0.000 0.855 126 L CB -0.020 42.035 42.059 -0.008 0.000 1.114 126 L HN 0.754 nan 8.230 nan 0.000 0.485 127 L N 1.424 122.621 121.223 -0.042 0.000 2.554 127 L HA 0.035 4.375 4.340 -0.000 0.000 0.226 127 L C 0.830 177.684 176.870 -0.027 0.000 1.137 127 L CA 0.591 55.408 54.840 -0.038 0.000 0.863 127 L CB -0.008 42.020 42.059 -0.051 0.000 0.985 127 L HN 0.685 nan 8.230 nan 0.000 0.451 128 S N -0.106 115.579 115.700 -0.025 0.000 2.536 128 S HA 0.380 4.850 4.470 -0.000 0.000 0.246 128 S C -2.666 171.918 174.600 -0.026 0.000 1.077 128 S CA -1.028 57.155 58.200 -0.027 0.000 1.091 128 S CB 1.187 64.366 63.200 -0.034 0.000 1.148 128 S HN -0.210 nan 8.310 nan 0.000 0.447 129 P HA 0.373 nan 4.420 nan 0.000 0.266 129 P C -0.683 176.605 177.300 -0.020 0.000 1.195 129 P CA -0.135 62.961 63.100 -0.005 0.000 0.768 129 P CB 0.438 32.138 31.700 0.000 0.000 0.838 130 R N 3.248 123.751 120.500 0.005 0.000 2.807 130 R HA 0.507 4.847 4.340 -0.000 0.000 0.276 130 R C -2.447 173.885 176.300 0.053 0.000 0.979 130 R CA -2.274 53.819 56.100 -0.012 0.000 0.928 130 R CB 0.887 31.185 30.300 -0.005 0.000 1.191 130 R HN 0.332 nan 8.270 nan 0.000 0.471 131 P HA -0.030 nan 4.420 nan 0.000 0.268 131 P C 0.737 178.117 177.300 0.133 0.000 1.204 131 P CA 0.165 63.311 63.100 0.076 0.000 0.768 131 P CB 0.691 32.428 31.700 0.062 0.000 0.842 132 I N 2.951 123.590 120.570 0.116 0.000 2.367 132 I HA -0.374 3.796 4.170 -0.000 0.000 0.256 132 I C 1.988 178.200 176.117 0.158 0.000 1.132 132 I CA 2.311 63.691 61.300 0.135 0.000 1.397 132 I CB -0.054 38.006 38.000 0.101 0.000 1.074 132 I HN 0.400 nan 8.210 nan 0.000 0.435 133 S N -0.087 115.704 115.700 0.152 0.000 2.382 133 S HA -0.305 4.165 4.470 -0.000 0.000 0.228 133 S C 2.031 176.754 174.600 0.205 0.000 1.027 133 S CA 1.192 59.486 58.200 0.157 0.000 0.991 133 S CB -1.090 62.191 63.200 0.135 0.000 0.823 133 S HN 0.648 nan 8.310 nan 0.000 0.469 134 Y N 1.497 121.857 120.300 0.099 0.000 2.403 134 Y HA 0.123 4.673 4.550 -0.000 0.000 0.291 134 Y C 1.511 177.500 175.900 0.149 0.000 1.143 134 Y CA 0.780 58.946 58.100 0.111 0.000 1.257 134 Y CB -0.132 38.370 38.460 0.070 0.000 0.984 134 Y HN 0.227 nan 8.280 nan 0.000 0.550 135 L N -0.263 121.074 121.223 0.190 0.000 2.664 135 L HA 0.099 4.439 4.340 -0.000 0.000 0.233 135 L C 0.819 177.823 176.870 0.222 0.000 1.113 135 L CA 0.140 55.090 54.840 0.184 0.000 0.896 135 L CB -0.308 41.903 42.059 0.253 0.000 1.163 135 L HN -0.186 nan 8.230 nan 0.000 0.497 136 K N 1.406 121.909 120.400 0.172 0.000 2.485 136 K HA 0.052 4.372 4.320 -0.000 0.000 0.277 136 K C 1.043 177.717 176.600 0.124 0.000 0.990 136 K CA 1.100 57.476 56.287 0.148 0.000 0.994 136 K CB 0.233 32.809 32.500 0.128 0.000 0.906 136 K HN 0.276 nan 8.250 nan 0.000 0.488 137 G N 2.869 111.749 108.800 0.133 0.000 2.168 137 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.257 137 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.257 137 G C 0.445 175.428 174.900 0.140 0.000 0.997 137 G CA 0.720 45.899 45.100 0.132 0.000 0.708 137 G HN 0.569 nan 8.290 nan 0.000 0.520 138 S N -0.135 115.690 115.700 0.208 0.000 2.540 138 S HA 0.373 4.843 4.470 -0.000 0.000 0.218 138 S C 1.262 176.087 174.600 0.375 0.000 0.977 138 S CA 0.402 58.769 58.200 0.279 0.000 0.918 138 S CB 0.481 63.871 63.200 0.317 0.000 0.806 138 S HN 0.561 nan 8.310 nan 0.000 0.496 139 S N 0.964 116.772 115.700 0.181 0.000 2.563 139 S HA 0.386 4.856 4.470 -0.000 0.000 0.284 139 S C 1.519 176.207 174.600 0.148 0.000 1.331 139 S CA 0.784 58.964 58.200 -0.035 0.000 1.047 139 S CB 0.559 63.718 63.200 -0.068 0.000 0.859 139 S HN 0.698 nan 8.310 nan 0.000 0.514 140 G N 1.686 110.551 108.800 0.109 0.000 2.284 140 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.247 140 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.247 140 G C 0.520 175.551 174.900 0.218 0.000 1.012 140 G CA 0.076 45.287 45.100 0.186 0.000 0.618 140 G HN 1.154 nan 8.290 nan 0.000 0.521 141 G N 1.181 110.137 108.800 0.260 0.000 2.716 141 G HA2 0.490 4.450 3.960 -0.000 0.000 0.251 141 G HA3 0.490 4.450 3.960 -0.000 0.000 0.251 141 G C -1.848 173.171 174.900 0.198 0.000 1.224 141 G CA 0.264 45.497 45.100 0.222 0.000 0.891 141 G HN 0.518 nan 8.290 nan 0.000 0.561 142 P HA 0.398 nan 4.420 nan 0.000 0.289 142 P C -1.113 176.192 177.300 0.008 0.000 1.293 142 P CA -0.742 62.400 63.100 0.069 0.000 0.897 142 P CB 2.173 33.905 31.700 0.054 0.000 1.166 143 L N 2.619 123.800 121.223 -0.071 0.000 2.276 143 L HA 0.384 4.724 4.340 -0.000 0.000 0.286 143 L C -0.113 176.693 176.870 -0.106 0.000 1.024 143 L CA -0.690 54.049 54.840 -0.169 0.000 0.826 143 L CB 0.774 42.554 42.059 -0.465 0.000 1.211 143 L HN 0.285 nan 8.230 nan 0.000 0.422 144 L N 3.255 124.474 121.223 -0.006 0.000 2.322 144 L HA 0.488 4.828 4.340 -0.000 0.000 0.279 144 L C 0.638 177.585 176.870 0.129 0.000 1.036 144 L CA -0.334 54.543 54.840 0.062 0.000 0.807 144 L CB 1.573 43.683 42.059 0.084 0.000 1.226 144 L HN 0.702 nan 8.230 nan 0.000 0.433 145 C N 1.439 120.799 119.300 0.101 0.000 2.411 145 C HA 0.475 4.935 4.460 -0.000 0.000 0.358 145 C C -1.016 174.059 174.990 0.142 0.000 1.349 145 C CA -1.336 57.751 59.018 0.114 0.000 2.326 145 C CB 0.422 28.184 27.740 0.036 0.000 2.166 145 C HN 0.695 nan 8.230 nan 0.000 0.609 146 P HA 0.003 nan 4.420 nan 0.000 0.222 146 P C 0.961 178.224 177.300 -0.061 0.000 1.142 146 P CA 2.313 65.446 63.100 0.055 0.000 0.788 146 P CB -0.118 31.621 31.700 0.065 0.000 0.767 147 A N -1.257 121.517 122.820 -0.076 0.000 2.423 147 A HA 0.516 4.836 4.320 -0.000 0.000 0.246 147 A C 1.503 179.077 177.584 -0.016 0.000 1.278 147 A CA 0.392 52.353 52.037 -0.127 0.000 0.903 147 A CB -1.025 17.778 19.000 -0.328 0.000 0.997 147 A HN 0.198 nan 8.150 nan 0.000 0.510 148 G N -0.362 108.447 108.800 0.016 0.000 2.179 148 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 148 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 148 G C -0.012 175.011 174.900 0.205 0.000 1.010 148 G CA 0.599 45.745 45.100 0.076 0.000 0.736 148 G HN 0.791 nan 8.290 nan 0.000 0.513 149 H N -0.143 118.924 119.070 -0.005 0.000 2.463 149 H HA 0.545 5.101 4.556 -0.000 0.000 0.332 149 H C 0.780 176.101 175.328 -0.011 0.000 1.127 149 H CA -0.585 55.461 56.048 -0.003 0.000 1.238 149 H CB 1.565 31.326 29.762 -0.002 0.000 1.478 149 H HN 0.432 nan 8.280 nan 0.000 0.499 150 A N 3.229 126.095 122.820 0.076 0.000 2.513 150 A HA 0.053 4.373 4.320 -0.000 0.000 0.274 150 A C 1.034 178.613 177.584 -0.008 0.000 1.115 150 A CA -0.102 51.944 52.037 0.015 0.000 0.792 150 A CB -0.271 18.725 19.000 -0.006 0.000 1.053 150 A HN 0.582 nan 8.150 nan 0.000 0.515 151 V N 2.972 122.849 119.914 -0.060 0.000 2.685 151 V HA 0.316 4.436 4.120 -0.000 0.000 0.244 151 V C 1.475 177.473 176.094 -0.161 0.000 1.054 151 V CA 1.822 64.056 62.300 -0.109 0.000 1.076 151 V CB -0.207 31.505 31.823 -0.184 0.000 0.725 151 V HN 1.124 nan 8.190 nan 0.000 0.467 152 G N -1.089 107.572 108.800 -0.232 0.000 2.606 152 G HA2 0.547 4.507 3.960 -0.000 0.000 0.300 152 G HA3 0.547 4.507 3.960 -0.000 0.000 0.300 152 G C -2.362 172.500 174.900 -0.063 0.000 1.360 152 G CA -0.535 44.478 45.100 -0.145 0.000 0.783 152 G HN -0.041 nan 8.290 nan 0.000 0.484 153 L N 0.625 121.895 121.223 0.080 0.000 2.343 153 L HA 0.627 4.967 4.340 -0.000 0.000 0.278 153 L C -0.561 176.471 176.870 0.269 0.000 0.996 153 L CA -0.870 54.047 54.840 0.128 0.000 0.831 153 L CB 1.347 43.450 42.059 0.075 0.000 1.232 153 L HN 0.505 nan 8.230 nan 0.000 0.413 154 F N 4.590 124.603 119.950 0.105 0.000 2.539 154 F HA 0.021 4.548 4.527 -0.000 0.000 0.393 154 F C 1.257 177.152 175.800 0.158 0.000 1.032 154 F CA 0.756 58.847 58.000 0.151 0.000 1.120 154 F CB 0.234 39.301 39.000 0.112 0.000 1.014 154 F HN 0.692 nan 8.300 nan 0.000 0.546 155 R N 3.737 124.278 120.500 0.068 0.000 2.087 155 R HA 0.487 4.827 4.340 -0.000 0.000 0.216 155 R C -0.411 175.747 176.300 -0.236 0.000 1.114 155 R CA 0.916 56.974 56.100 -0.069 0.000 1.002 155 R CB 0.156 30.485 30.300 0.048 0.000 0.903 155 R HN 0.692 nan 8.270 nan 0.000 0.445 156 A N -0.367 122.275 122.820 -0.297 0.000 2.594 156 A HA 0.621 4.940 4.320 -0.000 0.000 0.296 156 A C -1.620 176.002 177.584 0.063 0.000 1.056 156 A CA -0.430 51.455 52.037 -0.254 0.000 0.693 156 A CB 1.093 20.017 19.000 -0.127 0.000 1.278 156 A HN 0.284 nan 8.150 nan 0.000 0.408 157 A N 0.548 123.460 122.820 0.153 0.000 2.354 157 A HA 0.604 4.924 4.320 -0.000 0.000 0.269 157 A C -0.203 177.472 177.584 0.152 0.000 1.109 157 A CA -0.261 51.964 52.037 0.313 0.000 0.800 157 A CB 0.299 19.501 19.000 0.337 0.000 1.045 157 A HN 1.531 nan 8.150 nan 0.000 0.489 158 V N 2.540 122.538 119.914 0.140 0.000 2.304 158 V HA 0.204 4.324 4.120 -0.000 0.000 0.269 158 V C -0.321 175.814 176.094 0.069 0.000 1.036 158 V CA -0.550 61.797 62.300 0.079 0.000 0.840 158 V CB -0.133 31.729 31.823 0.066 0.000 1.036 158 V HN 0.918 nan 8.190 nan 0.000 0.466 159 C N 3.149 122.482 119.300 0.055 0.000 2.319 159 C HA 0.599 5.059 4.460 -0.000 0.000 0.335 159 C C 0.901 175.910 174.990 0.032 0.000 1.274 159 C CA -0.616 58.431 59.018 0.048 0.000 1.806 159 C CB 0.469 28.240 27.740 0.052 0.000 2.329 159 C HN 0.764 nan 8.230 nan 0.000 0.524 160 T N 3.859 118.430 114.554 0.029 0.000 3.149 160 T HA 0.371 4.721 4.350 -0.000 0.000 0.373 160 T C 0.308 175.019 174.700 0.019 0.000 1.364 160 T CA -0.351 61.761 62.100 0.020 0.000 1.110 160 T CB -0.212 68.666 68.868 0.016 0.000 1.127 160 T HN 0.796 nan 8.240 nan 0.000 0.576 161 R N 1.458 121.969 120.500 0.018 0.000 3.407 161 R HA -0.181 4.159 4.340 -0.000 0.000 0.277 161 R C 1.115 177.429 176.300 0.023 0.000 1.119 161 R CA 0.439 56.549 56.100 0.018 0.000 0.750 161 R CB -2.170 28.138 30.300 0.013 0.000 1.258 161 R HN 1.065 nan 8.270 nan 0.000 0.432 162 G N -1.326 107.492 108.800 0.030 0.000 2.179 162 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.260 162 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.260 162 G C 0.084 175.011 174.900 0.045 0.000 0.977 162 G CA 0.150 45.273 45.100 0.038 0.000 0.641 162 G HN 0.294 nan 8.290 nan 0.000 0.533 163 V N 1.260 121.197 119.914 0.039 0.000 2.334 163 V HA 0.740 4.860 4.120 -0.000 0.000 0.281 163 V C 0.667 176.790 176.094 0.047 0.000 1.016 163 V CA -0.400 61.923 62.300 0.039 0.000 0.832 163 V CB 1.310 33.147 31.823 0.023 0.000 0.999 163 V HN 1.064 nan 8.190 nan 0.000 0.439 164 A N 4.785 127.645 122.820 0.066 0.000 2.396 164 A HA 0.433 4.753 4.320 -0.000 0.000 0.279 164 A C 0.934 178.552 177.584 0.056 0.000 1.165 164 A CA -0.202 51.881 52.037 0.077 0.000 0.824 164 A CB 0.124 19.193 19.000 0.116 0.000 1.100 164 A HN 0.916 nan 8.150 nan 0.000 0.516 165 K N 1.512 121.940 120.400 0.046 0.000 2.354 165 K HA 0.415 4.735 4.320 -0.000 0.000 0.194 165 K C 0.503 177.124 176.600 0.034 0.000 1.045 165 K CA 0.939 57.244 56.287 0.030 0.000 1.026 165 K CB 0.566 33.079 32.500 0.022 0.000 0.866 165 K HN 0.758 nan 8.250 nan 0.000 0.530 166 A N 0.729 123.581 122.820 0.054 0.000 2.588 166 A HA 0.672 4.992 4.320 -0.000 0.000 0.290 166 A C -1.345 176.308 177.584 0.115 0.000 1.136 166 A CA -0.728 51.349 52.037 0.065 0.000 0.681 166 A CB 1.372 20.404 19.000 0.053 0.000 1.282 166 A HN -0.055 nan 8.150 nan 0.000 0.421 167 V N -2.034 117.971 119.914 0.153 0.000 3.114 167 V HA 0.812 4.932 4.120 -0.000 0.000 0.308 167 V C -1.458 174.797 176.094 0.269 0.000 1.168 167 V CA -0.785 61.688 62.300 0.288 0.000 1.015 167 V CB 1.995 34.006 31.823 0.314 0.000 1.050 167 V HN 0.802 nan 8.190 nan 0.000 0.433 168 D N 1.670 122.249 120.400 0.298 0.000 2.217 168 D HA 0.736 5.376 4.640 -0.000 0.000 0.243 168 D C -0.978 175.476 176.300 0.256 0.000 1.054 168 D CA -0.058 54.017 54.000 0.124 0.000 0.838 168 D CB 1.612 42.442 40.800 0.050 0.000 1.162 168 D HN 0.677 nan 8.370 nan 0.000 0.472 169 F N 1.151 121.173 119.950 0.121 0.000 2.626 169 F HA 0.589 5.116 4.527 -0.000 0.000 0.311 169 F C -1.080 174.745 175.800 0.041 0.000 1.088 169 F CA -1.339 56.731 58.000 0.118 0.000 0.949 169 F CB 0.676 39.765 39.000 0.148 0.000 1.322 169 F HN 0.096 nan 8.300 nan 0.000 0.461 170 I N 4.535 125.300 120.570 0.325 0.000 2.281 170 I HA 0.271 4.441 4.170 -0.000 0.000 0.293 170 I C -2.131 174.126 176.117 0.233 0.000 1.085 170 I CA -1.995 59.396 61.300 0.151 0.000 1.257 170 I CB 0.765 38.788 38.000 0.038 0.000 1.430 170 I HN 0.324 nan 8.210 nan 0.000 0.489 171 P HA -0.105 nan 4.420 nan 0.000 0.264 171 P C 1.044 178.356 177.300 0.021 0.000 1.183 171 P CA 0.294 63.526 63.100 0.220 0.000 0.763 171 P CB 1.481 33.269 31.700 0.145 0.000 0.807 172 V N 3.333 123.235 119.914 -0.020 0.000 2.453 172 V HA -0.299 3.821 4.120 -0.000 0.000 0.252 172 V C 2.106 178.111 176.094 -0.148 0.000 1.068 172 V CA 2.299 64.525 62.300 -0.124 0.000 1.070 172 V CB -0.971 30.798 31.823 -0.089 0.000 0.664 172 V HN 0.486 nan 8.190 nan 0.000 0.461 173 E N 0.546 120.698 120.200 -0.079 0.000 2.097 173 E HA -0.222 4.128 4.350 -0.000 0.000 0.196 173 E C 1.936 178.464 176.600 -0.120 0.000 1.000 173 E CA 1.816 58.170 56.400 -0.078 0.000 0.804 173 E CB -0.504 29.174 29.700 -0.036 0.000 0.740 173 E HN 0.657 nan 8.360 nan 0.000 0.454 174 N N -0.196 118.426 118.700 -0.130 0.000 2.166 174 N HA -0.118 4.622 4.740 -0.000 0.000 0.186 174 N C 1.380 176.728 175.510 -0.270 0.000 1.019 174 N CA 0.770 53.725 53.050 -0.157 0.000 0.856 174 N CB -0.188 38.221 38.487 -0.129 0.000 0.993 174 N HN 0.090 nan 8.380 nan 0.000 0.426 175 L N 1.228 122.197 121.223 -0.424 0.000 2.093 175 L HA -0.054 4.286 4.340 -0.000 0.000 0.208 175 L C 1.860 178.426 176.870 -0.506 0.000 1.085 175 L CA 1.344 55.702 54.840 -0.804 0.000 0.755 175 L CB -0.606 40.712 42.059 -1.234 0.000 0.904 175 L HN 0.215 nan 8.230 nan 0.000 0.435 176 E N -1.268 118.758 120.200 -0.291 0.000 2.338 176 E HA -0.149 4.201 4.350 -0.000 0.000 0.197 176 E C 1.825 178.359 176.600 -0.112 0.000 1.007 176 E CA 1.225 57.538 56.400 -0.145 0.000 0.849 176 E CB -0.104 29.542 29.700 -0.090 0.000 0.774 176 E HN 0.415 nan 8.360 nan 0.000 0.506 177 T N -0.120 114.352 114.554 -0.136 0.000 3.031 177 T HA -0.032 4.318 4.350 -0.000 0.000 0.254 177 T C 1.876 176.522 174.700 -0.089 0.000 1.060 177 T CA 0.884 62.930 62.100 -0.089 0.000 1.135 177 T CB 0.080 68.902 68.868 -0.077 0.000 0.896 177 T HN 0.112 nan 8.240 nan 0.000 0.472 178 T N 2.149 116.610 114.554 -0.154 0.000 2.962 178 T HA 0.183 4.533 4.350 -0.000 0.000 0.270 178 T C 0.982 175.538 174.700 -0.240 0.000 1.088 178 T CA 0.685 62.700 62.100 -0.143 0.000 1.127 178 T CB -0.090 68.688 68.868 -0.150 0.000 0.883 178 T HN 0.318 nan 8.240 nan 0.000 0.493 179 M N 0.000 119.451 119.600 -0.248 0.000 2.572 179 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 179 M CA 0.000 55.220 55.300 -0.133 0.000 0.988 179 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 179 M HN 0.000 nan 8.290 nan 0.000 0.411