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 1zpl_1_A DATA FIRST_RESID 1 DATA SEQUENCE AVSFIGSTEN DVGPSLGSYS RXXXXXNLPF VYXTRNKIGY QNANVWHISK DATA SEQUENCE GFcVGLDGKV DLPVVGSLDG QSIYGLTEEV GLLIWMGDTK YSRGTAMSGN DATA SEQUENCE SWENVFSGWc VGANTASTQG LSVRVTPVIL KRNXXARYSV QKTSIGSIRM DATA SEQUENCE RPYNGSSAGS VQTTVNFSLN PFTLND VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.360 177.584 -0.374 0.000 1.274 1 A CA 0.000 51.980 52.037 -0.094 0.000 0.836 1 A CB 0.000 18.985 19.000 -0.026 0.000 0.831 2 V N 0.476 120.169 119.914 -0.368 0.000 2.969 2 V HA 0.847 4.966 4.120 -0.001 0.000 0.304 2 V C -1.015 175.031 176.094 -0.080 0.000 1.192 2 V CA 0.491 62.531 62.300 -0.433 0.000 0.962 2 V CB 2.298 33.525 31.823 -0.993 0.000 1.045 2 V HN 2.213 nan 8.190 nan 0.000 0.428 3 S N 5.202 120.954 115.700 0.087 0.000 2.541 3 S HA 0.683 5.152 4.470 -0.001 0.000 0.271 3 S C -1.158 173.629 174.600 0.312 0.000 1.133 3 S CA -0.558 57.746 58.200 0.174 0.000 0.876 3 S CB 1.707 64.965 63.200 0.097 0.000 1.105 3 S HN 1.176 nan 8.310 nan 0.000 0.470 4 F N 3.494 123.516 119.950 0.121 0.000 2.424 4 F HA 0.552 5.078 4.527 -0.001 0.000 0.356 4 F C 0.678 176.426 175.800 -0.087 0.000 1.110 4 F CA -1.454 56.533 58.000 -0.022 0.000 1.161 4 F CB 0.487 39.480 39.000 -0.012 0.000 1.115 4 F HN 0.670 nan 8.300 nan 0.000 0.507 5 I N 3.323 123.497 120.570 -0.661 0.000 4.050 5 I HA 0.528 4.697 4.170 -0.001 0.000 0.327 5 I C 0.663 176.324 176.117 -0.759 0.000 1.473 5 I CA -0.221 60.733 61.300 -0.578 0.000 1.124 5 I CB -0.139 37.722 38.000 -0.231 0.000 1.129 5 I HN 0.564 nan 8.210 nan 0.000 0.428 6 G N 0.932 108.905 108.800 -1.380 0.000 2.857 6 G HA2 0.621 4.581 3.960 -0.001 0.000 0.217 6 G HA3 0.621 4.581 3.960 -0.001 0.000 0.217 6 G C -0.875 173.617 174.900 -0.680 0.000 1.357 6 G CA -0.537 44.072 45.100 -0.818 0.000 1.033 6 G HN 0.223 nan 8.290 nan 0.000 0.571 7 S N -1.351 114.241 115.700 -0.181 0.000 2.501 7 S HA 0.439 4.908 4.470 -0.001 0.000 0.301 7 S C 1.046 175.728 174.600 0.137 0.000 1.096 7 S CA -0.543 57.652 58.200 -0.009 0.000 1.063 7 S CB 1.874 65.048 63.200 -0.044 0.000 1.042 7 S HN 0.502 nan 8.310 nan 0.000 0.494 8 T N 1.698 116.335 114.554 0.139 0.000 2.812 8 T HA 0.013 4.362 4.350 -0.001 0.000 0.264 8 T C 0.356 174.970 174.700 -0.144 0.000 1.042 8 T CA 1.166 63.271 62.100 0.007 0.000 1.140 8 T CB -0.021 68.846 68.868 -0.001 0.000 0.870 8 T HN 0.435 nan 8.240 nan 0.000 0.445 9 E N 2.296 122.416 120.200 -0.133 0.000 2.166 9 E HA 0.436 4.786 4.350 -0.001 0.000 0.275 9 E C -0.603 175.855 176.600 -0.237 0.000 0.941 9 E CA -0.406 55.884 56.400 -0.182 0.000 0.784 9 E CB 1.046 30.687 29.700 -0.098 0.000 1.115 9 E HN 0.282 nan 8.360 nan 0.000 0.399 10 N N 2.237 120.737 118.700 -0.333 0.000 2.310 10 N HA 0.233 4.972 4.740 -0.001 0.000 0.292 10 N C -1.273 174.154 175.510 -0.138 0.000 1.049 10 N CA -0.581 52.241 53.050 -0.379 0.000 0.849 10 N CB 2.126 40.076 38.487 -0.894 0.000 1.532 10 N HN 0.265 nan 8.380 nan 0.000 0.479 11 D N 1.080 121.470 120.400 -0.018 0.000 2.210 11 D HA 0.250 4.890 4.640 -0.001 0.000 0.249 11 D C -0.051 176.370 176.300 0.202 0.000 1.078 11 D CA -0.106 53.953 54.000 0.097 0.000 0.875 11 D CB 2.296 43.157 40.800 0.101 0.000 1.175 11 D HN 0.059 nan 8.370 nan 0.000 0.440 12 V N 1.648 121.686 119.914 0.207 0.000 2.347 12 V HA 0.650 4.770 4.120 -0.001 0.000 0.280 12 V C 0.741 176.953 176.094 0.198 0.000 1.021 12 V CA -0.250 62.191 62.300 0.234 0.000 0.847 12 V CB 0.649 32.586 31.823 0.190 0.000 0.990 12 V HN 0.865 nan 8.190 nan 0.000 0.444 13 G N 6.673 115.589 108.800 0.194 0.000 2.712 13 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.686 13 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.686 13 G C -2.745 172.266 174.900 0.185 0.000 1.321 13 G CA -0.712 44.492 45.100 0.174 0.000 0.813 13 G HN 0.674 nan 8.290 nan 0.000 0.599 14 P HA 0.402 nan 4.420 nan 0.000 0.275 14 P C 0.295 177.683 177.300 0.145 0.000 1.228 14 P CA 0.015 63.197 63.100 0.138 0.000 0.786 14 P CB 1.479 33.240 31.700 0.101 0.000 0.927 15 S N 2.965 118.731 115.700 0.110 0.000 2.537 15 S HA 0.077 4.546 4.470 -0.001 0.000 0.286 15 S C 1.142 175.796 174.600 0.090 0.000 1.299 15 S CA -0.309 57.951 58.200 0.100 0.000 1.067 15 S CB -0.978 62.264 63.200 0.070 0.000 0.864 15 S HN 0.484 nan 8.310 nan 0.000 0.494 16 L N 2.482 123.769 121.223 0.107 0.000 3.843 16 L HA -0.189 4.150 4.340 -0.001 0.000 0.411 16 L C 1.006 177.920 176.870 0.075 0.000 1.205 16 L CA 0.244 55.138 54.840 0.090 0.000 0.945 16 L CB -2.399 39.688 42.059 0.047 0.000 1.929 16 L HN 0.850 nan 8.230 nan 0.000 0.934 17 G N 0.038 108.905 108.800 0.112 0.000 2.544 17 G HA2 0.364 4.323 3.960 -0.001 0.000 0.242 17 G HA3 0.364 4.323 3.960 -0.001 0.000 0.242 17 G C 0.121 174.909 174.900 -0.186 0.000 1.247 17 G CA 0.110 45.165 45.100 -0.075 0.000 0.840 17 G HN 0.213 nan 8.290 nan 0.000 0.578 18 S N 0.016 115.433 115.700 -0.472 0.000 2.473 18 S HA 0.602 5.072 4.470 -0.001 0.000 0.307 18 S C -1.391 172.834 174.600 -0.625 0.000 1.094 18 S CA -0.272 57.735 58.200 -0.322 0.000 1.070 18 S CB 1.172 64.297 63.200 -0.124 0.000 1.019 18 S HN 0.486 nan 8.310 nan 0.000 0.480 19 Y N 0.459 120.807 120.300 0.081 0.000 2.442 19 Y HA 0.573 5.122 4.550 -0.001 0.000 0.344 19 Y C 0.420 176.453 175.900 0.221 0.000 0.976 19 Y CA -0.742 57.417 58.100 0.098 0.000 1.040 19 Y CB 1.885 40.361 38.460 0.028 0.000 1.228 19 Y HN 0.503 nan 8.280 nan 0.000 0.451 20 S N 2.690 118.565 115.700 0.292 0.000 2.648 20 S HA 0.562 5.031 4.470 -0.001 0.000 0.305 20 S C -0.452 174.137 174.600 -0.018 0.000 1.094 20 S CA -1.067 57.251 58.200 0.197 0.000 0.983 20 S CB 1.668 64.922 63.200 0.090 0.000 1.101 20 S HN 0.650 nan 8.310 nan 0.000 0.514 28 L N 0.544 121.753 121.223 -0.023 0.000 2.350 28 L HA 0.561 4.900 4.340 -0.001 0.000 0.275 28 L C -1.739 175.150 176.870 0.031 0.000 1.099 28 L CA -1.646 53.216 54.840 0.037 0.000 0.808 28 L CB 0.041 42.123 42.059 0.039 0.000 1.149 28 L HN 0.505 nan 8.230 nan 0.000 0.442 29 P HA 0.178 nan 4.420 nan 0.000 0.279 29 P C -1.164 176.254 177.300 0.197 0.000 1.239 29 P CA -0.314 62.843 63.100 0.096 0.000 0.789 29 P CB 1.044 32.780 31.700 0.061 0.000 0.933 30 F N 3.415 123.384 119.950 0.032 0.000 2.404 30 F HA 0.281 4.807 4.527 -0.000 0.000 0.354 30 F C -0.611 175.261 175.800 0.121 0.000 1.122 30 F CA -1.679 56.359 58.000 0.064 0.000 1.080 30 F CB 1.043 40.091 39.000 0.079 0.000 1.131 30 F HN -0.004 nan 8.300 nan 0.000 0.471 31 V N 7.638 127.705 119.914 0.256 0.000 2.439 31 V HA 0.222 4.341 4.120 -0.001 0.000 0.282 31 V C -0.201 175.821 176.094 -0.120 0.000 1.039 31 V CA -0.626 61.715 62.300 0.067 0.000 0.913 31 V CB 0.867 32.757 31.823 0.110 0.000 0.983 31 V HN 0.573 nan 8.190 nan 0.000 0.460 35 R N 1.702 122.090 120.500 -0.187 0.000 3.923 35 R HA -0.206 4.133 4.340 -0.001 0.000 0.400 35 R C -0.239 175.855 176.300 -0.343 0.000 0.241 35 R CA 1.516 57.475 56.100 -0.235 0.000 1.284 35 R CB -1.737 28.461 30.300 -0.171 0.000 1.006 35 R HN 0.431 nan 8.270 nan 0.000 0.559 36 N N 1.391 119.860 118.700 -0.385 0.000 2.214 36 N HA 0.081 4.820 4.740 -0.001 0.000 0.214 36 N C 0.845 176.139 175.510 -0.359 0.000 1.132 36 N CA -0.021 52.654 53.050 -0.624 0.000 0.856 36 N CB 0.345 38.240 38.487 -0.986 0.000 1.020 36 N HN 0.236 nan 8.380 nan 0.000 0.509 37 K N 1.135 121.418 120.400 -0.196 0.000 2.009 37 K HA 0.011 4.331 4.320 -0.001 0.000 0.210 37 K C 0.890 177.466 176.600 -0.040 0.000 1.049 37 K CA 0.856 57.114 56.287 -0.048 0.000 0.929 37 K CB -0.098 32.454 32.500 0.087 0.000 0.714 37 K HN 0.262 nan 8.250 nan 0.000 0.440 38 I N 1.464 121.939 120.570 -0.157 0.000 2.206 38 I HA 0.165 4.335 4.170 -0.001 0.000 0.292 38 I C 0.552 176.634 176.117 -0.059 0.000 1.156 38 I CA -0.481 60.744 61.300 -0.125 0.000 1.356 38 I CB 0.316 38.125 38.000 -0.318 0.000 1.494 38 I HN 0.021 nan 8.210 nan 0.000 0.601 39 G N 3.524 112.343 108.800 0.031 0.000 2.645 39 G HA2 0.499 4.458 3.960 -0.001 0.000 0.292 39 G HA3 0.499 4.458 3.960 -0.001 0.000 0.292 39 G C -2.368 172.703 174.900 0.286 0.000 1.415 39 G CA -0.469 44.711 45.100 0.133 0.000 0.785 39 G HN 0.168 nan 8.290 nan 0.000 0.483 40 Y N 0.117 120.541 120.300 0.208 0.000 2.457 40 Y HA 0.745 5.294 4.550 -0.002 0.000 0.343 40 Y C -0.581 175.393 175.900 0.124 0.000 0.994 40 Y CA -0.746 57.464 58.100 0.183 0.000 1.031 40 Y CB 2.345 40.933 38.460 0.214 0.000 1.246 40 Y HN 0.673 nan 8.280 nan 0.000 0.449 41 Q N 5.113 124.525 119.800 -0.647 0.000 2.331 41 Q HA 0.439 4.779 4.340 -0.001 0.000 0.272 41 Q C -2.157 173.436 176.000 -0.678 0.000 1.062 41 Q CA -0.825 54.632 55.803 -0.576 0.000 0.806 41 Q CB 1.784 30.193 28.738 -0.549 0.000 1.312 41 Q HN 0.749 nan 8.270 nan 0.000 0.431 42 N N 2.021 120.497 118.700 -0.374 0.000 2.616 42 N HA 0.290 5.030 4.740 -0.001 0.000 0.281 42 N C -0.858 174.601 175.510 -0.085 0.000 1.145 42 N CA 0.240 53.164 53.050 -0.209 0.000 0.919 42 N CB 1.859 40.314 38.487 -0.053 0.000 1.509 42 N HN 0.675 nan 8.380 nan 0.000 0.537 43 A N 3.089 125.854 122.820 -0.092 0.000 2.167 43 A HA 0.081 4.401 4.320 -0.001 0.000 0.214 43 A C 0.011 177.605 177.584 0.017 0.000 1.151 43 A CA 0.696 52.702 52.037 -0.051 0.000 0.735 43 A CB -0.328 18.629 19.000 -0.072 0.000 0.802 43 A HN 0.689 nan 8.150 nan 0.000 0.467 44 N N -0.887 117.818 118.700 0.009 0.000 2.804 44 N HA 0.407 5.147 4.740 -0.001 0.000 0.251 44 N C 0.068 175.558 175.510 -0.034 0.000 1.250 44 N CA -0.260 52.807 53.050 0.029 0.000 0.820 44 N CB 1.917 40.411 38.487 0.013 0.000 1.156 44 N HN -0.044 nan 8.380 nan 0.000 0.512 45 V N -0.605 119.298 119.914 -0.018 0.000 3.085 45 V HA 0.279 4.398 4.120 -0.001 0.000 0.245 45 V C 0.048 175.876 176.094 -0.443 0.000 1.114 45 V CA 0.560 62.680 62.300 -0.301 0.000 1.108 45 V CB 0.207 31.792 31.823 -0.396 0.000 0.798 45 V HN 0.621 nan 8.190 nan 0.000 0.471 46 W N -0.488 120.911 121.300 0.166 0.000 2.915 46 W HA 0.459 5.119 4.660 0.001 0.000 0.337 46 W C -0.742 175.844 176.519 0.112 0.000 1.102 46 W CA -0.699 56.742 57.345 0.160 0.000 1.224 46 W CB 0.967 30.531 29.460 0.172 0.000 1.416 46 W HN 0.077 nan 8.180 nan 0.000 0.503 47 H N 4.431 123.619 119.070 0.196 0.000 2.517 47 H HA 0.491 5.047 4.556 -0.000 0.000 0.317 47 H C -0.663 174.676 175.328 0.018 0.000 1.080 47 H CA 0.051 56.156 56.048 0.095 0.000 1.301 47 H CB 1.250 31.031 29.762 0.031 0.000 1.425 47 H HN 0.494 nan 8.280 nan 0.000 0.471 48 I N 1.980 122.316 120.570 -0.390 0.000 2.785 48 I HA 0.652 4.822 4.170 -0.001 0.000 0.302 48 I C -0.891 175.022 176.117 -0.339 0.000 1.069 48 I CA -0.806 60.288 61.300 -0.342 0.000 1.045 48 I CB 2.416 40.287 38.000 -0.214 0.000 1.236 48 I HN 0.575 nan 8.210 nan 0.000 0.429 49 S N 1.757 117.344 115.700 -0.189 0.000 2.611 49 S HA 0.482 4.952 4.470 -0.001 0.000 0.268 49 S C -0.893 173.691 174.600 -0.027 0.000 1.156 49 S CA -1.126 57.017 58.200 -0.095 0.000 0.817 49 S CB 1.422 64.608 63.200 -0.023 0.000 1.122 49 S HN 0.834 nan 8.310 nan 0.000 0.466 50 K N 0.665 121.053 120.400 -0.020 0.000 3.689 50 K HA -0.143 4.176 4.320 -0.001 0.000 0.276 50 K C 0.988 177.579 176.600 -0.016 0.000 0.932 50 K CA 0.683 56.965 56.287 -0.008 0.000 0.758 50 K CB -2.087 30.419 32.500 0.009 0.000 1.500 50 K HN 2.006 nan 8.250 nan 0.000 0.448 51 G N 0.334 109.099 108.800 -0.059 0.000 2.162 51 G HA2 -0.364 3.596 3.960 -0.001 0.000 0.260 51 G HA3 -0.364 3.596 3.960 -0.001 0.000 0.260 51 G C 0.077 174.885 174.900 -0.154 0.000 0.976 51 G CA 0.228 45.265 45.100 -0.105 0.000 0.655 51 G HN 0.481 nan 8.290 nan 0.000 0.533 52 F N 1.384 121.173 119.950 -0.269 0.000 2.538 52 F HA 0.462 4.989 4.527 0.000 0.000 0.371 52 F C 0.978 176.493 175.800 -0.476 0.000 1.087 52 F CA 0.009 57.819 58.000 -0.317 0.000 1.250 52 F CB 0.445 39.288 39.000 -0.261 0.000 1.110 52 F HN 0.188 nan 8.300 nan 0.000 0.570 53 c N 6.324 124.365 118.600 -0.932 0.000 2.351 53 c HA 0.783 5.352 4.570 -0.001 0.000 0.326 53 c C -0.269 173.233 174.090 -0.980 0.000 1.272 53 c CA -1.040 54.648 56.329 -1.068 0.000 1.650 53 c CB 0.806 42.379 42.510 -1.563 0.000 2.257 53 c HN 0.697 nan 8.230 nan 0.000 0.505 54 V N 3.010 122.645 119.914 -0.465 0.000 2.969 54 V HA 0.926 5.045 4.120 -0.001 0.000 0.304 54 V C -0.080 176.157 176.094 0.239 0.000 1.192 54 V CA 0.430 62.706 62.300 -0.038 0.000 0.962 54 V CB 2.154 34.033 31.823 0.094 0.000 1.045 54 V HN 1.080 nan 8.190 nan 0.000 0.428 55 G N 4.289 113.205 108.800 0.194 0.000 3.251 55 G HA2 0.826 4.786 3.960 -0.001 0.000 0.248 55 G HA3 0.826 4.786 3.960 -0.001 0.000 0.248 55 G C -1.675 173.344 174.900 0.199 0.000 1.320 55 G CA -0.838 44.318 45.100 0.094 0.000 0.982 55 G HN 0.843 nan 8.290 nan 0.000 0.575 56 L N 0.041 121.411 121.223 0.245 0.000 2.445 56 L HA 0.475 4.814 4.340 -0.001 0.000 0.262 56 L C -1.559 175.439 176.870 0.214 0.000 0.974 56 L CA -0.995 53.998 54.840 0.254 0.000 0.822 56 L CB 2.718 45.020 42.059 0.404 0.000 1.339 56 L HN 0.324 nan 8.230 nan 0.000 0.409 57 D N 1.071 121.595 120.400 0.206 0.000 2.342 57 D HA 0.679 5.319 4.640 -0.001 0.000 0.243 57 D C -0.343 176.260 176.300 0.505 0.000 1.019 57 D CA -0.162 54.011 54.000 0.288 0.000 0.864 57 D CB 2.679 43.580 40.800 0.168 0.000 1.315 57 D HN 0.666 nan 8.370 nan 0.000 0.468 58 G N 0.241 109.337 108.800 0.494 0.000 2.571 58 G HA2 0.591 4.551 3.960 -0.001 0.000 0.304 58 G HA3 0.591 4.551 3.960 -0.001 0.000 0.304 58 G C -1.152 173.831 174.900 0.139 0.000 1.314 58 G CA -0.647 44.681 45.100 0.380 0.000 0.975 58 G HN 0.294 nan 8.290 nan 0.000 0.485 59 K N 0.991 121.273 120.400 -0.197 0.000 2.513 59 K HA 0.590 4.909 4.320 -0.001 0.000 0.251 59 K C -1.432 174.961 176.600 -0.345 0.000 0.939 59 K CA -0.593 55.396 56.287 -0.497 0.000 0.793 59 K CB 2.572 34.268 32.500 -1.340 0.000 1.241 59 K HN 0.308 nan 8.250 nan 0.000 0.431 60 V N 3.970 123.698 119.914 -0.310 0.000 2.398 60 V HA 0.192 4.311 4.120 -0.001 0.000 0.286 60 V C -0.139 175.780 176.094 -0.292 0.000 1.026 60 V CA -0.485 61.587 62.300 -0.380 0.000 0.868 60 V CB 1.578 32.951 31.823 -0.750 0.000 0.982 60 V HN 0.875 nan 8.190 nan 0.000 0.443 61 D N 3.057 123.316 120.400 -0.236 0.000 2.360 61 D HA 0.175 4.814 4.640 -0.001 0.000 0.210 61 D C 0.687 176.935 176.300 -0.086 0.000 1.047 61 D CA 0.250 54.164 54.000 -0.143 0.000 0.854 61 D CB 0.492 41.224 40.800 -0.115 0.000 0.936 61 D HN 0.366 nan 8.370 nan 0.000 0.514 62 L N 2.819 123.969 121.223 -0.121 0.000 2.467 62 L HA 0.146 4.486 4.340 -0.001 0.000 0.270 62 L C -1.862 175.087 176.870 0.131 0.000 1.205 62 L CA -1.355 53.480 54.840 -0.008 0.000 0.828 62 L CB -0.023 42.022 42.059 -0.023 0.000 1.101 62 L HN -0.180 nan 8.230 nan 0.000 0.479 63 P HA 0.060 nan 4.420 nan 0.000 0.271 63 P C -0.762 176.612 177.300 0.123 0.000 1.218 63 P CA -0.255 62.902 63.100 0.095 0.000 0.780 63 P CB 1.064 32.789 31.700 0.043 0.000 0.901 64 V N 3.877 123.816 119.914 0.041 0.000 2.461 64 V HA 0.079 4.199 4.120 -0.001 0.000 0.275 64 V C 1.464 177.506 176.094 -0.088 0.000 1.047 64 V CA 0.038 62.274 62.300 -0.106 0.000 0.955 64 V CB 1.155 32.881 31.823 -0.161 0.000 0.988 64 V HN 0.531 nan 8.190 nan 0.000 0.471 65 V N 1.550 121.397 119.914 -0.111 0.000 3.346 65 V HA 0.864 4.984 4.120 -0.001 0.000 0.309 65 V C 0.490 176.534 176.094 -0.082 0.000 1.457 65 V CA 0.545 62.802 62.300 -0.071 0.000 1.069 65 V CB -0.053 31.747 31.823 -0.039 0.000 0.944 65 V HN 1.145 nan 8.190 nan 0.000 0.449 66 G N 0.179 108.905 108.800 -0.123 0.000 2.341 66 G HA2 0.510 4.469 3.960 -0.001 0.000 0.293 66 G HA3 0.510 4.469 3.960 -0.001 0.000 0.293 66 G C -0.939 173.874 174.900 -0.146 0.000 1.298 66 G CA 0.105 45.142 45.100 -0.106 0.000 0.868 66 G HN 1.293 nan 8.290 nan 0.000 0.540 67 S N -1.625 114.009 115.700 -0.111 0.000 2.618 67 S HA 0.870 5.339 4.470 -0.001 0.000 0.277 67 S C -1.709 172.843 174.600 -0.080 0.000 1.138 67 S CA -0.845 57.282 58.200 -0.122 0.000 0.844 67 S CB 2.292 65.426 63.200 -0.110 0.000 1.127 67 S HN 1.878 nan 8.310 nan 0.000 0.474 68 L N 1.479 122.654 121.223 -0.079 0.000 2.580 68 L HA 0.495 4.835 4.340 -0.001 0.000 0.266 68 L C -0.984 175.867 176.870 -0.031 0.000 0.955 68 L CA 0.313 55.129 54.840 -0.040 0.000 0.886 68 L CB 1.181 43.226 42.059 -0.024 0.000 1.263 68 L HN 0.914 nan 8.230 nan 0.000 0.406 69 D N 4.479 124.872 120.400 -0.013 0.000 2.751 69 D HA -0.212 4.427 4.640 -0.001 0.000 0.233 69 D C 1.047 177.341 176.300 -0.010 0.000 1.149 69 D CA 1.584 55.584 54.000 0.000 0.000 0.682 69 D CB -0.780 40.036 40.800 0.026 0.000 1.068 69 D HN 1.269 nan 8.370 nan 0.000 0.429 70 G N -0.158 108.624 108.800 -0.031 0.000 2.194 70 G HA2 -0.294 3.666 3.960 -0.001 0.000 0.236 70 G HA3 -0.294 3.666 3.960 -0.001 0.000 0.236 70 G C 0.122 174.981 174.900 -0.068 0.000 0.987 70 G CA 0.605 45.683 45.100 -0.037 0.000 0.635 70 G HN 0.702 nan 8.290 nan 0.000 0.520 71 Q N 0.370 120.107 119.800 -0.104 0.000 2.377 71 Q HA 0.787 5.127 4.340 -0.001 0.000 0.271 71 Q C -0.263 175.603 176.000 -0.223 0.000 1.077 71 Q CA -0.549 55.153 55.803 -0.169 0.000 0.820 71 Q CB 1.863 30.455 28.738 -0.242 0.000 1.347 71 Q HN 0.127 nan 8.270 nan 0.000 0.444 72 S N 1.642 117.157 115.700 -0.309 0.000 2.579 72 S HA 0.287 4.757 4.470 -0.001 0.000 0.275 72 S C 0.047 174.322 174.600 -0.543 0.000 1.345 72 S CA -0.312 57.592 58.200 -0.493 0.000 1.031 72 S CB 0.177 62.878 63.200 -0.832 0.000 0.892 72 S HN 0.476 nan 8.310 nan 0.000 0.529 73 I N 2.701 122.997 120.570 -0.456 0.000 2.330 73 I HA 0.282 4.452 4.170 -0.001 0.000 0.289 73 I C -1.112 174.799 176.117 -0.344 0.000 1.001 73 I CA -0.491 60.638 61.300 -0.286 0.000 1.193 73 I CB 0.723 38.633 38.000 -0.150 0.000 1.345 73 I HN 0.554 nan 8.210 nan 0.000 0.461 74 Y N 4.070 124.329 120.300 -0.068 0.000 2.323 74 Y HA 0.502 5.052 4.550 -0.000 0.000 0.331 74 Y C 1.003 176.882 175.900 -0.035 0.000 1.092 74 Y CA -0.501 57.567 58.100 -0.053 0.000 1.150 74 Y CB 1.515 39.941 38.460 -0.057 0.000 1.200 74 Y HN 0.548 nan 8.280 nan 0.000 0.472 75 G N 2.671 111.539 108.800 0.114 0.000 2.395 75 G HA2 0.438 4.398 3.960 -0.001 0.000 0.283 75 G HA3 0.438 4.398 3.960 -0.001 0.000 0.283 75 G C 0.110 175.042 174.900 0.053 0.000 1.178 75 G CA -0.398 44.737 45.100 0.058 0.000 0.837 75 G HN 0.789 nan 8.290 nan 0.000 0.518 76 L N 0.497 121.737 121.223 0.029 0.000 2.588 76 L HA 0.307 4.647 4.340 -0.001 0.000 0.194 76 L C 1.436 178.302 176.870 -0.007 0.000 1.070 76 L CA 0.659 55.503 54.840 0.007 0.000 0.852 76 L CB 0.406 42.462 42.059 -0.005 0.000 1.199 76 L HN 0.710 nan 8.230 nan 0.000 0.486 77 T N -4.149 110.402 114.554 -0.004 0.000 2.865 77 T HA 0.138 4.487 4.350 -0.001 0.000 0.294 77 T C 0.438 175.144 174.700 0.009 0.000 1.119 77 T CA -0.572 61.529 62.100 0.002 0.000 1.007 77 T CB 1.785 70.657 68.868 0.006 0.000 1.225 77 T HN 0.280 nan 8.240 nan 0.000 0.515 78 E N 0.099 120.309 120.200 0.017 0.000 2.472 78 E HA -0.136 4.214 4.350 -0.001 0.000 0.200 78 E C 0.808 177.420 176.600 0.020 0.000 1.046 78 E CA 1.097 57.507 56.400 0.017 0.000 0.871 78 E CB -0.056 29.657 29.700 0.022 0.000 0.806 78 E HN 0.833 nan 8.360 nan 0.000 0.533 79 E N 0.324 120.539 120.200 0.026 0.000 2.330 79 E HA 0.128 4.477 4.350 -0.001 0.000 0.200 79 E C 0.011 176.562 176.600 -0.083 0.000 0.922 79 E CA 0.115 56.520 56.400 0.009 0.000 0.935 79 E CB 1.241 31.015 29.700 0.124 0.000 0.917 79 E HN 0.006 nan 8.360 nan 0.000 0.491 80 V N 0.914 120.798 119.914 -0.049 0.000 2.555 80 V HA 0.616 4.736 4.120 -0.001 0.000 0.302 80 V C 0.259 176.344 176.094 -0.014 0.000 1.038 80 V CA -0.695 61.567 62.300 -0.063 0.000 0.887 80 V CB 1.650 33.455 31.823 -0.030 0.000 0.991 80 V HN 0.199 nan 8.190 nan 0.000 0.434 81 G N 3.227 112.021 108.800 -0.010 0.000 3.042 81 G HA2 0.876 4.836 3.960 -0.001 0.000 0.278 81 G HA3 0.876 4.836 3.960 -0.001 0.000 0.278 81 G C -1.575 173.350 174.900 0.042 0.000 1.371 81 G CA -0.749 44.363 45.100 0.020 0.000 1.009 81 G HN 0.573 nan 8.290 nan 0.000 0.523 82 L N -0.548 120.716 121.223 0.068 0.000 2.466 82 L HA 0.496 4.836 4.340 -0.001 0.000 0.258 82 L C -0.939 175.975 176.870 0.074 0.000 0.973 82 L CA -0.714 54.173 54.840 0.078 0.000 0.826 82 L CB 2.552 44.678 42.059 0.110 0.000 1.372 82 L HN 0.236 nan 8.230 nan 0.000 0.409 83 L N 3.315 124.557 121.223 0.032 0.000 2.307 83 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 83 L C -0.766 176.015 176.870 -0.148 0.000 1.023 83 L CA -0.459 54.303 54.840 -0.131 0.000 0.810 83 L CB 1.932 43.918 42.059 -0.122 0.000 1.231 83 L HN 0.441 nan 8.230 nan 0.000 0.423 84 I N 1.719 122.101 120.570 -0.312 0.000 2.608 84 I HA 0.437 4.606 4.170 -0.001 0.000 0.295 84 I C -1.077 174.851 176.117 -0.314 0.000 1.049 84 I CA -0.514 60.703 61.300 -0.138 0.000 1.063 84 I CB 2.529 40.483 38.000 -0.075 0.000 1.248 84 I HN 0.447 nan 8.210 nan 0.000 0.424 85 W N 6.175 127.487 121.300 0.020 0.000 2.785 85 W HA 0.639 5.299 4.660 -0.002 0.000 0.333 85 W C -0.910 175.616 176.519 0.012 0.000 1.062 85 W CA -0.636 56.729 57.345 0.032 0.000 1.233 85 W CB 2.114 31.599 29.460 0.041 0.000 1.413 85 W HN 0.189 nan 8.180 nan 0.000 0.489 86 M N 2.110 121.844 119.600 0.223 0.000 2.501 86 M HA 0.769 5.248 4.480 -0.001 0.000 0.293 86 M C 0.239 176.641 176.300 0.171 0.000 1.192 86 M CA -0.322 55.059 55.300 0.135 0.000 0.886 86 M CB 2.870 35.521 32.600 0.085 0.000 1.710 86 M HN 0.574 nan 8.290 nan 0.000 0.457 87 G N 0.656 109.540 108.800 0.140 0.000 2.356 87 G HA2 0.181 4.141 3.960 -0.001 0.000 0.281 87 G HA3 0.181 4.141 3.960 -0.001 0.000 0.281 87 G C -2.069 172.847 174.900 0.027 0.000 1.246 87 G CA -0.690 44.492 45.100 0.137 0.000 0.889 87 G HN 0.582 nan 8.290 nan 0.000 0.486 88 D N -0.478 119.828 120.400 -0.156 0.000 2.363 88 D HA 0.413 5.053 4.640 -0.001 0.000 0.240 88 D C 2.044 178.180 176.300 -0.273 0.000 1.236 88 D CA 0.786 54.522 54.000 -0.440 0.000 0.927 88 D CB 0.725 40.944 40.800 -0.969 0.000 1.150 88 D HN 0.308 nan 8.370 nan 0.000 0.458 89 T N 0.835 115.220 114.554 -0.281 0.000 2.564 89 T HA -0.235 4.115 4.350 -0.001 0.000 0.264 89 T C 0.480 174.976 174.700 -0.340 0.000 1.100 89 T CA 1.415 63.360 62.100 -0.258 0.000 1.171 89 T CB -0.347 68.388 68.868 -0.221 0.000 0.863 89 T HN 0.366 nan 8.240 nan 0.000 0.430 90 K N 1.057 121.288 120.400 -0.281 0.000 2.416 90 K HA 0.093 4.413 4.320 -0.001 0.000 0.283 90 K C 0.733 177.218 176.600 -0.191 0.000 1.037 90 K CA -0.045 56.098 56.287 -0.241 0.000 0.995 90 K CB 0.239 32.648 32.500 -0.153 0.000 0.938 90 K HN 0.384 nan 8.250 nan 0.000 0.475 91 Y N 1.102 121.340 120.300 -0.102 0.000 2.139 91 Y HA -0.337 4.212 4.550 -0.001 0.000 0.282 91 Y C 2.656 178.479 175.900 -0.129 0.000 1.179 91 Y CA 1.668 59.699 58.100 -0.116 0.000 1.161 91 Y CB -0.094 38.285 38.460 -0.136 0.000 0.970 91 Y HN 0.707 nan 8.280 nan 0.000 0.511 92 S N 0.304 116.027 115.700 0.039 0.000 2.493 92 S HA -0.167 4.303 4.470 -0.001 0.000 0.243 92 S C 1.494 176.091 174.600 -0.005 0.000 0.991 92 S CA 0.909 59.099 58.200 -0.017 0.000 0.957 92 S CB -0.337 62.850 63.200 -0.022 0.000 0.756 92 S HN 0.436 nan 8.310 nan 0.000 0.521 93 R N 1.027 121.527 120.500 -0.001 0.000 2.427 93 R HA 0.284 4.624 4.340 -0.001 0.000 0.262 93 R C 1.083 177.429 176.300 0.076 0.000 0.943 93 R CA 0.131 56.244 56.100 0.023 0.000 1.081 93 R CB 0.180 30.462 30.300 -0.030 0.000 1.166 93 R HN 0.466 nan 8.270 nan 0.000 0.534 94 G N 0.283 109.142 108.800 0.098 0.000 2.491 94 G HA2 0.063 4.023 3.960 -0.001 0.000 0.238 94 G HA3 0.063 4.023 3.960 -0.001 0.000 0.238 94 G C -0.375 174.715 174.900 0.318 0.000 1.277 94 G CA -0.003 45.221 45.100 0.207 0.000 0.851 94 G HN 0.003 nan 8.290 nan 0.000 0.573 95 T N 1.137 115.880 114.554 0.316 0.000 2.771 95 T HA 0.539 4.888 4.350 -0.001 0.000 0.281 95 T C 0.614 175.439 174.700 0.208 0.000 0.982 95 T CA -0.005 62.251 62.100 0.261 0.000 0.978 95 T CB 1.441 70.419 68.868 0.182 0.000 0.930 95 T HN 0.857 nan 8.240 nan 0.000 0.447 96 A N 5.573 128.459 122.820 0.110 0.000 2.524 96 A HA 0.445 4.764 4.320 -0.001 0.000 0.250 96 A C 0.494 177.967 177.584 -0.185 0.000 1.078 96 A CA -0.226 51.608 52.037 -0.338 0.000 0.761 96 A CB -0.124 18.724 19.000 -0.253 0.000 1.012 96 A HN 0.684 nan 8.150 nan 0.000 0.500 97 M N 2.014 121.485 119.600 -0.215 0.000 2.277 97 M HA 0.443 4.922 4.480 -0.001 0.000 0.350 97 M C 0.023 176.345 176.300 0.036 0.000 1.180 97 M CA 0.207 55.495 55.300 -0.019 0.000 1.103 97 M CB 0.960 33.580 32.600 0.034 0.000 1.577 97 M HN 0.613 nan 8.290 nan 0.000 0.459 98 S N 0.371 116.105 115.700 0.058 0.000 2.549 98 S HA 0.862 5.331 4.470 -0.001 0.000 0.280 98 S C 0.000 174.641 174.600 0.068 0.000 1.109 98 S CA -0.074 58.123 58.200 -0.004 0.000 0.905 98 S CB 2.146 65.312 63.200 -0.056 0.000 1.081 98 S HN 1.159 nan 8.310 nan 0.000 0.477 99 G N 2.372 111.189 108.800 0.029 0.000 2.796 99 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.226 99 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.226 99 G C -0.383 174.595 174.900 0.130 0.000 1.381 99 G CA 0.016 45.151 45.100 0.058 0.000 0.867 99 G HN 0.774 nan 8.290 nan 0.000 0.552 100 N N -0.218 118.512 118.700 0.049 0.000 2.235 100 N HA 0.398 5.137 4.740 -0.001 0.000 0.231 100 N C 0.174 175.628 175.510 -0.094 0.000 1.177 100 N CA 0.281 53.323 53.050 -0.013 0.000 0.874 100 N CB 0.977 39.459 38.487 -0.008 0.000 1.097 100 N HN 0.494 nan 8.380 nan 0.000 0.518 101 S N -0.339 115.329 115.700 -0.053 0.000 2.713 101 S HA 0.336 4.806 4.470 -0.001 0.000 0.283 101 S C -0.490 174.077 174.600 -0.054 0.000 1.161 101 S CA -0.730 57.441 58.200 -0.047 0.000 0.999 101 S CB 0.909 64.134 63.200 0.042 0.000 1.039 101 S HN 0.204 nan 8.310 nan 0.000 0.548 102 W N 2.059 123.381 121.300 0.036 0.000 2.308 102 W HA 0.242 4.900 4.660 -0.002 0.000 0.324 102 W C 0.587 177.129 176.519 0.039 0.000 1.387 102 W CA 0.102 57.472 57.345 0.041 0.000 1.250 102 W CB 0.392 29.874 29.460 0.037 0.000 1.257 102 W HN 0.398 nan 8.180 nan 0.000 0.554 103 E N 2.489 122.869 120.200 0.300 0.000 2.288 103 E HA 0.085 4.435 4.350 -0.001 0.000 0.268 103 E C -0.770 175.949 176.600 0.198 0.000 0.885 103 E CA -1.261 55.254 56.400 0.192 0.000 0.767 103 E CB 1.498 31.273 29.700 0.125 0.000 1.220 103 E HN 0.248 nan 8.360 nan 0.000 0.427 104 N N 1.866 120.647 118.700 0.134 0.000 2.416 104 N HA -0.000 4.739 4.740 -0.001 0.000 0.265 104 N C 0.502 176.095 175.510 0.139 0.000 1.195 104 N CA 0.142 53.259 53.050 0.111 0.000 0.943 104 N CB 0.589 39.103 38.487 0.045 0.000 1.115 104 N HN 0.336 nan 8.380 nan 0.000 0.481 105 V N 1.715 121.745 119.914 0.193 0.000 3.578 105 V HA 0.458 4.578 4.120 -0.001 0.000 0.290 105 V C -0.176 176.108 176.094 0.318 0.000 1.376 105 V CA -0.179 62.256 62.300 0.225 0.000 1.083 105 V CB -0.825 31.135 31.823 0.229 0.000 0.911 105 V HN 0.396 nan 8.190 nan 0.000 0.433 106 F N 1.263 121.274 119.950 0.101 0.000 3.055 106 F HA 0.512 5.039 4.527 -0.001 0.000 0.358 106 F C 0.972 176.818 175.800 0.076 0.000 1.262 106 F CA -0.609 57.451 58.000 0.099 0.000 1.172 106 F CB 1.223 40.302 39.000 0.132 0.000 1.503 106 F HN 0.050 nan 8.300 nan 0.000 0.621 107 S N 3.144 118.674 115.700 -0.283 0.000 2.420 107 S HA 0.316 4.785 4.470 -0.001 0.000 0.237 107 S C 1.138 175.333 174.600 -0.675 0.000 1.023 107 S CA 0.857 58.818 58.200 -0.397 0.000 0.991 107 S CB -1.031 62.028 63.200 -0.235 0.000 0.792 107 S HN 2.203 nan 8.310 nan 0.000 0.488 108 G N 0.311 108.287 108.800 -1.372 0.000 2.603 108 G HA2 0.167 4.126 3.960 -0.001 0.000 0.686 108 G HA3 0.167 4.126 3.960 -0.001 0.000 0.686 108 G C -0.770 174.092 174.900 -0.064 0.000 1.286 108 G CA -0.417 44.173 45.100 -0.850 0.000 0.871 108 G HN 1.244 nan 8.290 nan 0.000 0.568 109 W N -1.737 119.601 121.300 0.063 0.000 3.005 109 W HA 0.658 5.317 4.660 -0.002 0.000 0.343 109 W C -1.010 175.556 176.519 0.079 0.000 1.243 109 W CA -1.281 56.153 57.345 0.148 0.000 1.186 109 W CB 0.519 30.106 29.460 0.210 0.000 1.453 109 W HN 1.163 nan 8.180 nan 0.000 0.575 110 c N 2.209 120.700 118.600 -0.182 0.000 2.408 110 c HA 0.572 5.142 4.570 -0.001 0.000 0.321 110 c C 0.684 174.412 174.090 -0.602 0.000 1.245 110 c CA -0.580 55.441 56.329 -0.513 0.000 1.523 110 c CB 0.944 43.277 42.510 -0.294 0.000 2.178 110 c HN 0.513 nan 8.230 nan 0.000 0.488 111 V N 3.397 122.824 119.914 -0.812 0.000 3.003 111 V HA 0.618 4.737 4.120 -0.001 0.000 0.305 111 V C 1.030 177.007 176.094 -0.197 0.000 1.078 111 V CA 0.598 62.559 62.300 -0.566 0.000 1.083 111 V CB 1.306 32.840 31.823 -0.482 0.000 1.039 111 V HN 1.119 nan 8.190 nan 0.000 0.481 112 G N 3.262 112.031 108.800 -0.052 0.000 2.559 112 G HA2 0.324 4.283 3.960 -0.001 0.000 0.235 112 G HA3 0.324 4.283 3.960 -0.001 0.000 0.235 112 G C 1.022 175.903 174.900 -0.031 0.000 1.266 112 G CA 0.156 45.248 45.100 -0.013 0.000 0.847 112 G HN 1.507 nan 8.290 nan 0.000 0.583 113 A N 1.552 124.359 122.820 -0.022 0.000 2.019 113 A HA -0.056 4.263 4.320 -0.001 0.000 0.219 113 A C 1.718 179.298 177.584 -0.007 0.000 1.164 113 A CA 1.254 53.279 52.037 -0.021 0.000 0.644 113 A CB -0.035 18.956 19.000 -0.016 0.000 0.805 113 A HN 0.582 nan 8.150 nan 0.000 0.449 114 N N -0.936 117.766 118.700 0.003 0.000 2.365 114 N HA 0.108 4.847 4.740 -0.001 0.000 0.257 114 N C -0.397 175.125 175.510 0.020 0.000 1.287 114 N CA 0.293 53.350 53.050 0.011 0.000 0.882 114 N CB 1.011 39.506 38.487 0.013 0.000 1.250 114 N HN 0.382 nan 8.380 nan 0.000 0.507 115 T N -0.556 114.008 114.554 0.018 0.000 2.865 115 T HA 0.778 5.128 4.350 -0.001 0.000 0.294 115 T C -1.573 173.138 174.700 0.019 0.000 1.119 115 T CA -0.518 61.601 62.100 0.031 0.000 1.007 115 T CB 2.076 70.973 68.868 0.048 0.000 1.225 115 T HN 0.054 nan 8.240 nan 0.000 0.515 116 A N 1.398 124.240 122.820 0.036 0.000 2.401 116 A HA 0.887 5.206 4.320 -0.001 0.000 0.310 116 A C -0.141 177.437 177.584 -0.010 0.000 1.075 116 A CA -0.446 51.584 52.037 -0.012 0.000 0.746 116 A CB 1.800 20.870 19.000 0.117 0.000 1.277 116 A HN 0.939 nan 8.150 nan 0.000 0.425 117 S N -0.648 114.973 115.700 -0.131 0.000 3.003 117 S HA 0.871 5.340 4.470 -0.001 0.000 0.313 117 S C -0.505 174.064 174.600 -0.050 0.000 1.230 117 S CA 0.357 58.581 58.200 0.039 0.000 0.977 117 S CB 1.131 64.525 63.200 0.322 0.000 1.340 117 S HN 1.893 nan 8.310 nan 0.000 0.608 118 T N 0.227 114.893 114.554 0.186 0.000 2.864 118 T HA 0.724 5.073 4.350 -0.001 0.000 0.299 118 T C -1.547 173.391 174.700 0.398 0.000 1.166 118 T CA -0.630 61.597 62.100 0.212 0.000 1.007 118 T CB 1.687 70.658 68.868 0.172 0.000 1.219 118 T HN 0.535 nan 8.240 nan 0.000 0.506 119 Q N 0.089 120.146 119.800 0.430 0.000 2.330 119 Q HA 0.716 5.055 4.340 -0.001 0.000 0.269 119 Q C -0.244 176.033 176.000 0.462 0.000 1.022 119 Q CA -0.282 55.845 55.803 0.540 0.000 0.796 119 Q CB 1.470 30.590 28.738 0.636 0.000 1.271 119 Q HN 1.165 nan 8.270 nan 0.000 0.450 120 G N 2.026 111.000 108.800 0.291 0.000 3.075 120 G HA2 0.814 4.773 3.960 -0.001 0.000 0.253 120 G HA3 0.814 4.773 3.960 -0.001 0.000 0.253 120 G C -1.349 173.682 174.900 0.217 0.000 1.353 120 G CA -0.316 44.905 45.100 0.203 0.000 1.051 120 G HN 0.831 nan 8.290 nan 0.000 0.553 121 L N -2.922 118.386 121.223 0.140 0.000 2.999 121 L HA 0.880 5.219 4.340 -0.001 0.000 0.274 121 L C -0.483 176.408 176.870 0.036 0.000 1.044 121 L CA -0.985 53.944 54.840 0.148 0.000 0.943 121 L CB 1.434 43.714 42.059 0.368 0.000 1.522 121 L HN 1.089 nan 8.230 nan 0.000 0.400 122 S N -0.853 114.852 115.700 0.009 0.000 2.537 122 S HA 0.939 5.408 4.470 -0.001 0.000 0.271 122 S C -1.443 173.153 174.600 -0.007 0.000 1.148 122 S CA -0.579 57.575 58.200 -0.076 0.000 0.868 122 S CB 1.737 64.720 63.200 -0.361 0.000 1.115 122 S HN 1.028 nan 8.310 nan 0.000 0.461 123 V N 2.059 121.993 119.914 0.033 0.000 2.638 123 V HA 0.777 4.897 4.120 -0.001 0.000 0.306 123 V C -0.249 175.948 176.094 0.172 0.000 1.052 123 V CA -0.594 61.681 62.300 -0.042 0.000 0.885 123 V CB 1.912 33.456 31.823 -0.465 0.000 0.999 123 V HN 1.043 nan 8.190 nan 0.000 0.424 124 R N 2.786 123.400 120.500 0.189 0.000 2.651 124 R HA 0.871 5.210 4.340 -0.001 0.000 0.278 124 R C -1.716 174.727 176.300 0.238 0.000 1.010 124 R CA -0.449 55.738 56.100 0.144 0.000 0.896 124 R CB 2.401 32.719 30.300 0.029 0.000 1.211 124 R HN 0.723 nan 8.270 nan 0.000 0.456 125 V N -0.583 119.406 119.914 0.126 0.000 3.078 125 V HA 0.795 4.915 4.120 -0.001 0.000 0.311 125 V C -0.961 175.169 176.094 0.060 0.000 1.138 125 V CA -0.556 61.848 62.300 0.174 0.000 1.007 125 V CB 2.086 33.953 31.823 0.073 0.000 1.045 125 V HN 0.912 nan 8.190 nan 0.000 0.432 126 T N 0.449 115.076 114.554 0.123 0.000 2.879 126 T HA 0.715 5.064 4.350 -0.001 0.000 0.290 126 T C -3.087 171.574 174.700 -0.065 0.000 0.993 126 T CA -2.020 60.074 62.100 -0.010 0.000 0.975 126 T CB 1.562 70.499 68.868 0.116 0.000 0.981 126 T HN 0.676 nan 8.240 nan 0.000 0.439 127 P HA 0.378 nan 4.420 nan 0.000 0.269 127 P C -0.898 176.307 177.300 -0.160 0.000 1.209 127 P CA -0.477 62.468 63.100 -0.259 0.000 0.776 127 P CB 0.645 31.987 31.700 -0.596 0.000 0.876 128 V N 4.396 124.246 119.914 -0.106 0.000 2.577 128 V HA 0.338 4.458 4.120 -0.001 0.000 0.303 128 V C 0.123 176.172 176.094 -0.076 0.000 1.042 128 V CA -0.541 61.735 62.300 -0.040 0.000 0.872 128 V CB 1.878 33.703 31.823 0.003 0.000 0.998 128 V HN 0.397 nan 8.190 nan 0.000 0.423 129 I N 5.329 125.879 120.570 -0.034 0.000 2.322 129 I HA 0.210 4.380 4.170 -0.001 0.000 0.292 129 I C 0.989 177.092 176.117 -0.023 0.000 1.060 129 I CA -0.013 61.224 61.300 -0.105 0.000 1.309 129 I CB 1.128 39.102 38.000 -0.044 0.000 1.415 129 I HN 0.626 nan 8.210 nan 0.000 0.492 130 L N 5.677 126.865 121.223 -0.058 0.000 2.102 130 L HA 0.114 4.453 4.340 -0.001 0.000 0.202 130 L C 0.734 177.603 176.870 -0.001 0.000 1.076 130 L CA 0.938 55.768 54.840 -0.016 0.000 0.761 130 L CB -0.334 41.714 42.059 -0.019 0.000 0.921 130 L HN 0.513 nan 8.230 nan 0.000 0.444 131 K N 0.249 120.642 120.400 -0.010 0.000 2.444 131 K HA 0.460 4.779 4.320 -0.001 0.000 0.252 131 K C -0.966 175.674 176.600 0.068 0.000 0.993 131 K CA -0.670 55.639 56.287 0.036 0.000 0.847 131 K CB 2.883 35.413 32.500 0.051 0.000 1.340 131 K HN -0.099 nan 8.250 nan 0.000 0.446 132 R N 1.018 121.612 120.500 0.155 0.000 2.902 132 R HA 0.365 4.705 4.340 -0.001 0.000 0.258 132 R C -0.812 175.660 176.300 0.288 0.000 1.071 132 R CA -0.353 55.947 56.100 0.335 0.000 1.024 132 R CB 1.228 31.708 30.300 0.301 0.000 1.184 132 R HN 0.856 nan 8.270 nan 0.000 0.492 137 R N -0.980 119.331 120.500 -0.315 0.000 2.691 137 R HA 0.679 5.018 4.340 -0.001 0.000 0.259 137 R C -1.512 174.467 176.300 -0.534 0.000 1.048 137 R CA -0.370 55.568 56.100 -0.271 0.000 1.086 137 R CB 0.689 30.948 30.300 -0.069 0.000 1.166 137 R HN 0.323 nan 8.270 nan 0.000 0.526 138 Y N -0.804 119.535 120.300 0.066 0.000 2.346 138 Y HA 0.291 4.841 4.550 -0.001 0.000 0.332 138 Y C 0.000 175.912 175.900 0.019 0.000 0.985 138 Y CA -0.520 57.603 58.100 0.039 0.000 1.112 138 Y CB 2.396 40.883 38.460 0.044 0.000 1.170 138 Y HN 0.402 nan 8.280 nan 0.000 0.447 139 S N 2.012 117.761 115.700 0.082 0.000 2.537 139 S HA 0.834 5.303 4.470 -0.001 0.000 0.301 139 S C -1.065 173.452 174.600 -0.138 0.000 1.092 139 S CA -0.597 57.590 58.200 -0.020 0.000 1.048 139 S CB 1.211 64.397 63.200 -0.023 0.000 1.053 139 S HN 0.368 nan 8.310 nan 0.000 0.501 140 V N 4.463 124.176 119.914 -0.335 0.000 2.638 140 V HA 0.439 4.559 4.120 -0.001 0.000 0.306 140 V C -0.650 175.253 176.094 -0.319 0.000 1.052 140 V CA -0.903 61.136 62.300 -0.436 0.000 0.885 140 V CB 2.001 33.264 31.823 -0.935 0.000 0.999 140 V HN 0.768 nan 8.190 nan 0.000 0.424 141 Q N 1.961 121.649 119.800 -0.185 0.000 2.256 141 Q HA 0.353 4.693 4.340 -0.001 0.000 0.232 141 Q C -0.043 175.902 176.000 -0.093 0.000 0.965 141 Q CA -0.734 55.003 55.803 -0.110 0.000 0.908 141 Q CB 1.034 29.732 28.738 -0.067 0.000 1.209 141 Q HN 0.651 nan 8.270 nan 0.000 0.489 142 K N 0.853 121.226 120.400 -0.045 0.000 2.491 142 K HA 0.026 4.345 4.320 -0.001 0.000 0.279 142 K C -0.893 175.697 176.600 -0.018 0.000 1.026 142 K CA 0.736 57.014 56.287 -0.015 0.000 1.070 142 K CB 0.179 32.679 32.500 0.001 0.000 0.887 142 K HN 0.446 nan 8.250 nan 0.000 0.481 143 T N 2.414 116.964 114.554 -0.006 0.000 2.912 143 T HA 0.112 4.461 4.350 -0.001 0.000 0.299 143 T C -0.977 173.729 174.700 0.009 0.000 1.052 143 T CA -0.759 61.337 62.100 -0.007 0.000 0.996 143 T CB 1.697 70.555 68.868 -0.018 0.000 1.070 143 T HN 0.518 nan 8.240 nan 0.000 0.465 144 S N 1.854 117.554 115.700 -0.000 0.000 2.531 144 S HA 0.254 4.724 4.470 -0.001 0.000 0.279 144 S C 0.973 175.570 174.600 -0.005 0.000 1.305 144 S CA -0.652 57.549 58.200 0.002 0.000 1.058 144 S CB -0.146 63.047 63.200 -0.011 0.000 0.899 144 S HN 0.497 nan 8.310 nan 0.000 0.493 145 I N 3.927 124.506 120.570 0.015 0.000 2.681 145 I HA 0.383 4.552 4.170 -0.001 0.000 0.247 145 I C 1.552 177.629 176.117 -0.066 0.000 1.091 145 I CA 1.301 62.586 61.300 -0.024 0.000 1.442 145 I CB -1.175 36.838 38.000 0.021 0.000 1.219 145 I HN 0.838 nan 8.210 nan 0.000 0.451 146 G N -0.567 108.244 108.800 0.018 0.000 2.441 146 G HA2 0.411 4.370 3.960 -0.001 0.000 0.225 146 G HA3 0.411 4.370 3.960 -0.001 0.000 0.225 146 G C -1.375 173.599 174.900 0.123 0.000 1.200 146 G CA -0.012 45.075 45.100 -0.021 0.000 0.947 146 G HN 0.149 nan 8.290 nan 0.000 0.484 147 S N -1.321 114.448 115.700 0.114 0.000 2.671 147 S HA 0.810 5.280 4.470 -0.001 0.000 0.277 147 S C -1.234 173.645 174.600 0.465 0.000 1.165 147 S CA -0.550 57.826 58.200 0.293 0.000 0.822 147 S CB 1.874 65.204 63.200 0.217 0.000 1.150 147 S HN 0.704 nan 8.310 nan 0.000 0.479 148 I N 1.584 122.538 120.570 0.639 0.000 2.656 148 I HA 0.513 4.682 4.170 -0.001 0.000 0.292 148 I C -0.810 175.669 176.117 0.603 0.000 1.144 148 I CA -0.676 61.038 61.300 0.690 0.000 1.038 148 I CB 2.255 40.673 38.000 0.698 0.000 1.244 148 I HN 0.660 nan 8.210 nan 0.000 0.420 149 R N 5.759 126.518 120.500 0.433 0.000 2.686 149 R HA 0.727 5.067 4.340 -0.001 0.000 0.286 149 R C -0.847 175.440 176.300 -0.022 0.000 0.969 149 R CA -0.981 55.207 56.100 0.148 0.000 0.898 149 R CB 1.978 32.126 30.300 -0.254 0.000 1.183 149 R HN 0.624 nan 8.270 nan 0.000 0.456 150 M N 1.208 120.621 119.600 -0.311 0.000 2.248 150 M HA 0.295 4.774 4.480 -0.001 0.000 0.337 150 M C -0.283 175.850 176.300 -0.278 0.000 1.121 150 M CA 0.138 55.100 55.300 -0.564 0.000 1.155 150 M CB 0.937 32.755 32.600 -1.304 0.000 1.514 150 M HN 0.714 nan 8.290 nan 0.000 0.452 151 R N 3.249 123.655 120.500 -0.157 0.000 2.415 151 R HA 0.525 4.864 4.340 -0.001 0.000 0.292 151 R C -2.925 173.352 176.300 -0.039 0.000 1.295 151 R CA -1.662 54.378 56.100 -0.100 0.000 1.137 151 R CB 1.150 31.410 30.300 -0.066 0.000 1.135 151 R HN 0.468 nan 8.270 nan 0.000 0.560 152 P HA 0.107 nan 4.420 nan 0.000 0.272 152 P C -1.436 175.799 177.300 -0.108 0.000 1.223 152 P CA 0.126 63.097 63.100 -0.216 0.000 0.784 152 P CB 0.401 31.942 31.700 -0.266 0.000 0.923 153 Y N -1.099 118.993 120.300 -0.346 0.000 2.829 153 Y HA 0.495 5.044 4.550 -0.001 0.000 0.322 153 Y C 0.327 176.065 175.900 -0.271 0.000 1.357 153 Y CA -1.397 56.549 58.100 -0.257 0.000 1.081 153 Y CB 0.122 38.462 38.460 -0.200 0.000 1.339 153 Y HN 0.319 nan 8.280 nan 0.000 0.469 154 N N -0.155 118.555 118.700 0.017 0.000 2.714 154 N HA -0.136 4.603 4.740 -0.001 0.000 0.250 154 N C 0.727 176.133 175.510 -0.172 0.000 1.117 154 N CA 2.361 55.356 53.050 -0.092 0.000 0.719 154 N CB -1.267 37.093 38.487 -0.210 0.000 1.081 154 N HN 1.943 nan 8.380 nan 0.000 0.557 155 G N -3.190 105.517 108.800 -0.156 0.000 2.195 155 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.246 155 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.246 155 G C 0.264 175.039 174.900 -0.209 0.000 0.984 155 G CA 0.352 45.362 45.100 -0.149 0.000 0.633 155 G HN 0.707 nan 8.290 nan 0.000 0.525 156 S N -0.146 115.333 115.700 -0.367 0.000 2.573 156 S HA 0.545 5.015 4.470 -0.001 0.000 0.277 156 S C 0.420 174.836 174.600 -0.306 0.000 1.346 156 S CA 0.811 58.701 58.200 -0.517 0.000 1.034 156 S CB 1.574 64.012 63.200 -1.270 0.000 0.879 156 S HN 1.142 nan 8.310 nan 0.000 0.528 157 S N 0.253 115.898 115.700 -0.091 0.000 2.538 157 S HA 0.593 5.063 4.470 -0.001 0.000 0.288 157 S C 0.455 175.175 174.600 0.199 0.000 1.108 157 S CA -0.392 57.826 58.200 0.030 0.000 0.971 157 S CB 1.341 64.554 63.200 0.022 0.000 1.041 157 S HN 0.768 nan 8.310 nan 0.000 0.483 158 A N 3.576 126.472 122.820 0.127 0.000 2.167 158 A HA 0.486 4.806 4.320 -0.001 0.000 0.214 158 A C 1.654 179.282 177.584 0.073 0.000 1.151 158 A CA 1.076 53.187 52.037 0.123 0.000 0.735 158 A CB -1.564 17.463 19.000 0.044 0.000 0.802 158 A HN 2.025 nan 8.150 nan 0.000 0.467 159 G N 0.058 108.892 108.800 0.057 0.000 2.651 159 G HA2 -0.384 3.575 3.960 -0.001 0.000 0.315 159 G HA3 -0.384 3.575 3.960 -0.001 0.000 0.315 159 G C 1.047 175.964 174.900 0.028 0.000 1.258 159 G CA 1.652 46.775 45.100 0.038 0.000 1.002 159 G HN 1.588 nan 8.290 nan 0.000 0.551 160 S N -0.564 115.154 115.700 0.030 0.000 2.568 160 S HA 0.558 5.027 4.470 -0.001 0.000 0.232 160 S C 0.595 175.218 174.600 0.038 0.000 0.975 160 S CA 0.569 58.784 58.200 0.026 0.000 0.949 160 S CB 0.545 63.759 63.200 0.022 0.000 0.829 160 S HN 1.019 nan 8.310 nan 0.000 0.479 161 V N 2.576 122.523 119.914 0.056 0.000 2.715 161 V HA 0.147 4.266 4.120 -0.001 0.000 0.299 161 V C 0.714 176.858 176.094 0.083 0.000 1.054 161 V CA -0.359 61.999 62.300 0.096 0.000 1.077 161 V CB 1.050 32.951 31.823 0.129 0.000 0.972 161 V HN 0.602 nan 8.190 nan 0.000 0.484 162 Q N 2.110 121.947 119.800 0.062 0.000 2.274 162 Q HA 0.014 4.353 4.340 -0.001 0.000 0.280 162 Q C 1.072 177.110 176.000 0.062 0.000 1.047 162 Q CA 0.597 56.346 55.803 -0.089 0.000 0.907 162 Q CB 0.863 29.334 28.738 -0.445 0.000 1.171 162 Q HN 1.025 nan 8.270 nan 0.000 0.381 163 T N -0.665 113.918 114.554 0.050 0.000 3.015 163 T HA 0.144 4.493 4.350 -0.001 0.000 0.250 163 T C 0.375 175.222 174.700 0.245 0.000 1.057 163 T CA 0.139 62.319 62.100 0.134 0.000 1.066 163 T CB 0.470 69.318 68.868 -0.033 0.000 0.959 163 T HN 0.451 nan 8.240 nan 0.000 0.488 164 T N 2.696 117.308 114.554 0.097 0.000 2.856 164 T HA 0.695 5.044 4.350 -0.001 0.000 0.283 164 T C -0.612 174.086 174.700 -0.004 0.000 1.008 164 T CA -0.643 61.540 62.100 0.139 0.000 0.997 164 T CB 2.018 70.964 68.868 0.131 0.000 0.992 164 T HN 0.429 nan 8.240 nan 0.000 0.454 165 V N 0.560 120.502 119.914 0.046 0.000 2.823 165 V HA 0.751 4.871 4.120 -0.001 0.000 0.312 165 V C -0.884 175.019 176.094 -0.318 0.000 1.072 165 V CA -1.081 61.113 62.300 -0.176 0.000 0.937 165 V CB 2.161 33.855 31.823 -0.214 0.000 1.013 165 V HN 0.769 nan 8.190 nan 0.000 0.430 166 N N 1.595 120.013 118.700 -0.469 0.000 2.459 166 N HA 0.730 5.469 4.740 -0.001 0.000 0.288 166 N C -1.478 173.551 175.510 -0.803 0.000 1.186 166 N CA -0.193 52.595 53.050 -0.438 0.000 0.917 166 N CB 2.048 40.424 38.487 -0.185 0.000 1.219 166 N HN 0.697 nan 8.380 nan 0.000 0.525 167 F N -0.229 119.693 119.950 -0.046 0.000 2.556 167 F HA 0.407 4.934 4.527 -0.000 0.000 0.314 167 F C 0.104 175.878 175.800 -0.044 0.000 1.106 167 F CA -0.597 57.362 58.000 -0.067 0.000 0.911 167 F CB 1.899 40.876 39.000 -0.038 0.000 1.190 167 F HN 0.127 nan 8.300 nan 0.000 0.448 168 S N 2.706 118.483 115.700 0.129 0.000 2.500 168 S HA 0.563 5.033 4.470 -0.001 0.000 0.301 168 S C -1.263 173.404 174.600 0.111 0.000 1.092 168 S CA -0.593 57.657 58.200 0.083 0.000 1.030 168 S CB 1.890 65.111 63.200 0.035 0.000 1.031 168 S HN 0.558 nan 8.310 nan 0.000 0.483 169 L N 3.969 125.251 121.223 0.099 0.000 2.315 169 L HA 0.408 4.748 4.340 -0.001 0.000 0.283 169 L C -0.025 176.919 176.870 0.124 0.000 1.089 169 L CA -0.079 54.840 54.840 0.132 0.000 0.833 169 L CB 0.022 42.161 42.059 0.133 0.000 1.170 169 L HN 0.471 nan 8.230 nan 0.000 0.442 170 N N 6.481 125.277 118.700 0.160 0.000 2.453 170 N HA 0.211 4.950 4.740 -0.001 0.000 0.253 170 N C -2.448 173.154 175.510 0.154 0.000 1.252 170 N CA -1.315 51.820 53.050 0.141 0.000 0.917 170 N CB 0.370 38.952 38.487 0.158 0.000 1.117 170 N HN 0.471 nan 8.380 nan 0.000 0.442 171 P HA 0.087 nan 4.420 nan 0.000 0.269 171 P C -0.978 176.406 177.300 0.140 0.000 1.209 171 P CA 0.243 63.345 63.100 0.004 0.000 0.776 171 P CB 0.235 31.930 31.700 -0.007 0.000 0.876 172 F N -1.365 118.638 119.950 0.090 0.000 2.711 172 F HA 0.733 5.259 4.527 -0.002 0.000 0.313 172 F C -1.338 174.530 175.800 0.114 0.000 1.141 172 F CA -1.066 57.018 58.000 0.139 0.000 0.941 172 F CB 0.812 39.974 39.000 0.269 0.000 1.349 172 F HN 0.109 nan 8.300 nan 0.000 0.464 173 T N 2.627 117.500 114.554 0.531 0.000 2.861 173 T HA 0.671 5.021 4.350 -0.001 0.000 0.287 173 T C -0.965 173.994 174.700 0.433 0.000 1.003 173 T CA -0.558 61.757 62.100 0.357 0.000 0.977 173 T CB 1.553 70.523 68.868 0.170 0.000 0.996 173 T HN 0.630 nan 8.240 nan 0.000 0.448 174 L N 3.485 124.933 121.223 0.375 0.000 2.313 174 L HA 0.531 4.870 4.340 -0.001 0.000 0.283 174 L C -0.142 176.938 176.870 0.349 0.000 1.013 174 L CA -0.888 54.135 54.840 0.304 0.000 0.816 174 L CB 1.353 43.466 42.059 0.090 0.000 1.236 174 L HN 0.618 nan 8.230 nan 0.000 0.419 175 N N 1.015 119.924 118.700 0.348 0.000 2.399 175 N HA 0.273 5.012 4.740 -0.001 0.000 0.295 175 N C -0.775 174.943 175.510 0.347 0.000 1.048 175 N CA -0.856 52.356 53.050 0.272 0.000 0.886 175 N CB 1.734 40.328 38.487 0.177 0.000 1.185 175 N HN 0.631 nan 8.380 nan 0.000 0.487 176 D N 0.000 120.581 120.400 0.302 0.000 6.856 176 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 176 D CA 0.000 54.190 54.000 0.317 0.000 0.868 176 D CB 0.000 40.966 40.800 0.276 0.000 0.688 176 D HN 0.000 nan 8.370 nan 0.000 0.683