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 3kop_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARYINITLEK RGVTCKALLL DDVAPRTSKA VWDALPQSSQ VFHGKYARNE DATA SEQUENCE IYNLVPAFAP KEPGAENTTV TPIPGDVCYF TFTSNDLKTP SHGYXXXXXX DATA SEQUENCE XXVQTIVDLA VFYGRNNLLL NGDTGWVPGN VFATIVEGLD EXAAACQDIW DATA SEQUENCE XGGARDETLT FSRAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.421 177.584 -0.271 0.000 1.274 2 A CA 0.000 51.911 52.037 -0.210 0.000 0.836 2 A CB 0.000 18.897 19.000 -0.171 0.000 0.831 3 R N 0.574 120.809 120.500 -0.441 0.000 2.711 3 R HA 0.729 5.069 4.340 0.000 0.000 0.284 3 R C -1.604 174.416 176.300 -0.467 0.000 0.968 3 R CA -0.523 55.348 56.100 -0.381 0.000 0.924 3 R CB 1.713 31.644 30.300 -0.616 0.000 1.162 3 R HN 0.676 nan 8.270 nan 0.000 0.465 4 Y N 1.538 121.922 120.300 0.140 0.000 2.536 4 Y HA 0.525 5.076 4.550 0.000 0.000 0.347 4 Y C 0.306 176.410 175.900 0.340 0.000 1.000 4 Y CA -1.167 57.052 58.100 0.198 0.000 1.051 4 Y CB 1.883 40.421 38.460 0.131 0.000 1.259 4 Y HN 0.461 nan 8.280 nan 0.000 0.468 5 I N -0.493 120.331 120.570 0.423 0.000 2.646 5 I HA 0.653 4.824 4.170 0.000 0.000 0.299 5 I C -1.096 175.159 176.117 0.231 0.000 1.036 5 I CA -1.058 60.445 61.300 0.338 0.000 1.074 5 I CB 2.034 40.257 38.000 0.371 0.000 1.258 5 I HN 0.432 nan 8.210 nan 0.000 0.430 6 N N 5.173 123.962 118.700 0.148 0.000 2.473 6 N HA 0.613 5.353 4.740 0.000 0.000 0.291 6 N C -0.974 174.536 175.510 -0.001 0.000 1.083 6 N CA -0.243 52.846 53.050 0.065 0.000 0.951 6 N CB 2.209 40.713 38.487 0.029 0.000 1.164 6 N HN 0.581 nan 8.380 nan 0.000 0.480 7 I N 1.053 121.575 120.570 -0.080 0.000 2.439 7 I HA 0.267 4.437 4.170 0.000 0.000 0.285 7 I C -0.405 175.577 176.117 -0.225 0.000 1.021 7 I CA -0.401 60.733 61.300 -0.278 0.000 1.091 7 I CB 1.886 39.713 38.000 -0.288 0.000 1.242 7 I HN 0.158 nan 8.210 nan 0.000 0.439 8 T N 6.726 121.125 114.554 -0.259 0.000 2.881 8 T HA 0.529 4.879 4.350 0.000 0.000 0.290 8 T C -0.361 174.243 174.700 -0.162 0.000 1.000 8 T CA -0.521 61.482 62.100 -0.162 0.000 0.978 8 T CB 1.681 70.480 68.868 -0.115 0.000 0.997 8 T HN 0.277 nan 8.240 nan 0.000 0.443 9 L N 3.475 124.625 121.223 -0.123 0.000 2.261 9 L HA 0.351 4.691 4.340 0.000 0.000 0.289 9 L C 1.584 178.404 176.870 -0.083 0.000 1.059 9 L CA -0.369 54.408 54.840 -0.105 0.000 0.816 9 L CB 0.818 42.820 42.059 -0.095 0.000 1.191 9 L HN 0.779 nan 8.230 nan 0.000 0.431 10 E N 2.429 122.582 120.200 -0.078 0.000 2.107 10 E HA -0.201 4.149 4.350 0.000 0.000 0.191 10 E C 1.636 178.204 176.600 -0.054 0.000 0.982 10 E CA 0.929 57.291 56.400 -0.062 0.000 0.809 10 E CB 0.273 29.939 29.700 -0.057 0.000 0.756 10 E HN 0.522 nan 8.360 nan 0.000 0.459 11 K N 1.332 121.698 120.400 -0.057 0.000 2.007 11 K HA -0.078 4.242 4.320 0.000 0.000 0.206 11 K C 2.160 178.732 176.600 -0.046 0.000 1.047 11 K CA 0.916 57.173 56.287 -0.050 0.000 0.937 11 K CB 0.113 32.581 32.500 -0.052 0.000 0.718 11 K HN -0.107 nan 8.250 nan 0.000 0.438 12 R N -0.606 119.864 120.500 -0.050 0.000 2.189 12 R HA 0.004 4.344 4.340 0.000 0.000 0.223 12 R C 0.787 177.061 176.300 -0.043 0.000 1.092 12 R CA 0.755 56.828 56.100 -0.046 0.000 0.989 12 R CB -0.064 30.206 30.300 -0.050 0.000 0.876 12 R HN 0.521 nan 8.270 nan 0.000 0.457 13 G N 0.797 109.568 108.800 -0.047 0.000 2.272 13 G HA2 -0.228 3.732 3.960 0.000 0.000 0.280 13 G HA3 -0.228 3.732 3.960 0.000 0.000 0.280 13 G C -0.315 174.560 174.900 -0.042 0.000 1.067 13 G CA 0.037 45.112 45.100 -0.043 0.000 0.902 13 G HN 0.148 nan 8.290 nan 0.000 0.500 14 V N 0.220 120.103 119.914 -0.051 0.000 2.495 14 V HA 0.803 4.924 4.120 0.000 0.000 0.298 14 V C 0.386 176.445 176.094 -0.058 0.000 1.031 14 V CA -0.195 62.075 62.300 -0.049 0.000 0.871 14 V CB 2.091 33.883 31.823 -0.051 0.000 0.988 14 V HN 0.388 nan 8.190 nan 0.000 0.432 15 T N 3.680 118.206 114.554 -0.047 0.000 2.893 15 T HA 0.621 4.971 4.350 0.000 0.000 0.291 15 T C -0.459 174.220 174.700 -0.035 0.000 1.028 15 T CA -0.432 61.637 62.100 -0.051 0.000 0.995 15 T CB 1.509 70.351 68.868 -0.043 0.000 1.051 15 T HN 1.008 nan 8.240 nan 0.000 0.470 16 C N 1.380 120.661 119.300 -0.032 0.000 3.044 16 C HA 0.914 5.374 4.460 0.000 0.000 0.315 16 C C -0.822 174.178 174.990 0.016 0.000 1.320 16 C CA -1.143 57.873 59.018 -0.004 0.000 1.582 16 C CB 1.169 28.913 27.740 0.006 0.000 2.039 16 C HN 0.980 nan 8.230 nan 0.000 0.466 17 K N 0.947 121.372 120.400 0.042 0.000 2.324 17 K HA 0.764 5.084 4.320 0.000 0.000 0.253 17 K C -0.900 175.783 176.600 0.138 0.000 0.932 17 K CA -0.196 56.143 56.287 0.087 0.000 0.799 17 K CB 1.872 34.401 32.500 0.049 0.000 1.154 17 K HN 1.199 nan 8.250 nan 0.000 0.425 18 A N 3.667 126.611 122.820 0.206 0.000 2.386 18 A HA 0.472 4.792 4.320 0.000 0.000 0.311 18 A C -1.494 176.249 177.584 0.266 0.000 1.068 18 A CA -0.828 51.329 52.037 0.200 0.000 0.743 18 A CB 1.191 20.262 19.000 0.118 0.000 1.258 18 A HN 0.711 nan 8.150 nan 0.000 0.429 19 L N 2.209 123.539 121.223 0.178 0.000 2.360 19 L HA 0.473 4.813 4.340 0.000 0.000 0.276 19 L C -0.466 176.348 176.870 -0.093 0.000 1.121 19 L CA -0.163 54.617 54.840 -0.101 0.000 0.845 19 L CB 0.527 42.543 42.059 -0.070 0.000 1.143 19 L HN 0.635 nan 8.230 nan 0.000 0.452 20 L N 5.975 127.112 121.223 -0.144 0.000 2.331 20 L HA 0.272 4.613 4.340 0.000 0.000 0.278 20 L C -0.107 176.727 176.870 -0.059 0.000 1.106 20 L CA 0.319 55.151 54.840 -0.013 0.000 0.824 20 L CB 0.630 42.710 42.059 0.035 0.000 1.142 20 L HN 0.604 nan 8.230 nan 0.000 0.443 21 L N 5.490 126.720 121.223 0.011 0.000 2.583 21 L HA 0.143 4.483 4.340 0.000 0.000 0.239 21 L C 0.802 177.664 176.870 -0.013 0.000 1.347 21 L CA -0.263 54.570 54.840 -0.012 0.000 1.246 21 L CB -0.497 41.566 42.059 0.006 0.000 1.496 21 L HN 0.663 nan 8.230 nan 0.000 0.413 22 D N 0.493 120.859 120.400 -0.056 0.000 2.221 22 D HA -0.185 4.455 4.640 0.000 0.000 0.204 22 D C 1.377 177.640 176.300 -0.061 0.000 0.982 22 D CA 1.288 55.245 54.000 -0.071 0.000 0.857 22 D CB 0.396 41.121 40.800 -0.125 0.000 0.934 22 D HN 0.478 nan 8.370 nan 0.000 0.475 23 D N -0.044 120.321 120.400 -0.058 0.000 2.137 23 D HA -0.086 4.554 4.640 0.000 0.000 0.202 23 D C 2.183 178.459 176.300 -0.041 0.000 0.970 23 D CA 0.872 54.842 54.000 -0.050 0.000 0.837 23 D CB 0.457 41.228 40.800 -0.048 0.000 0.981 23 D HN 0.225 nan 8.370 nan 0.000 0.475 24 V N -2.316 117.577 119.914 -0.034 0.000 3.644 24 V HA 0.536 4.656 4.120 0.000 0.000 0.267 24 V C 0.822 176.899 176.094 -0.028 0.000 1.277 24 V CA 0.410 62.691 62.300 -0.031 0.000 1.096 24 V CB 0.408 32.214 31.823 -0.028 0.000 0.828 24 V HN 0.057 nan 8.190 nan 0.000 0.446 25 A N 1.318 124.127 122.820 -0.019 0.000 3.253 25 A HA 0.649 4.970 4.320 0.000 0.000 0.290 25 A C -1.253 176.311 177.584 -0.033 0.000 0.950 25 A CA -0.735 51.291 52.037 -0.019 0.000 0.986 25 A CB 0.257 19.275 19.000 0.031 0.000 1.104 25 A HN 0.363 nan 8.150 nan 0.000 0.481 26 P HA -0.193 nan 4.420 nan 0.000 0.217 26 P C 1.340 178.599 177.300 -0.069 0.000 1.150 26 P CA 1.117 64.183 63.100 -0.055 0.000 0.832 26 P CB 0.191 31.858 31.700 -0.055 0.000 0.787 27 R N -0.608 119.837 120.500 -0.091 0.000 2.073 27 R HA -0.004 4.336 4.340 0.000 0.000 0.229 27 R C 2.428 178.622 176.300 -0.177 0.000 1.120 27 R CA 1.715 57.746 56.100 -0.115 0.000 0.967 27 R CB -1.265 28.961 30.300 -0.124 0.000 0.862 27 R HN 0.212 nan 8.270 nan 0.000 0.436 28 T N 0.695 115.103 114.554 -0.243 0.000 2.777 28 T HA -0.087 4.263 4.350 0.000 0.000 0.266 28 T C 2.063 176.583 174.700 -0.300 0.000 1.040 28 T CA 1.493 63.338 62.100 -0.426 0.000 1.141 28 T CB -0.152 68.436 68.868 -0.467 0.000 0.868 28 T HN 0.163 nan 8.240 nan 0.000 0.444 29 S N 1.002 116.644 115.700 -0.097 0.000 2.359 29 S HA -0.131 4.339 4.470 0.000 0.000 0.224 29 S C 2.037 176.672 174.600 0.059 0.000 1.035 29 S CA 1.337 59.565 58.200 0.045 0.000 1.018 29 S CB -0.261 62.978 63.200 0.064 0.000 0.876 29 S HN 0.509 nan 8.310 nan 0.000 0.448 30 K N 1.288 121.696 120.400 0.013 0.000 2.026 30 K HA -0.065 4.255 4.320 0.000 0.000 0.208 30 K C 2.266 178.929 176.600 0.104 0.000 1.048 30 K CA 1.179 57.503 56.287 0.062 0.000 0.929 30 K CB -0.390 32.118 32.500 0.013 0.000 0.713 30 K HN 0.281 nan 8.250 nan 0.000 0.439 31 A N 0.690 123.534 122.820 0.040 0.000 1.883 31 A HA -0.141 4.179 4.320 0.000 0.000 0.217 31 A C 2.245 179.998 177.584 0.280 0.000 1.186 31 A CA 1.919 54.034 52.037 0.131 0.000 0.624 31 A CB -0.725 18.279 19.000 0.006 0.000 0.822 31 A HN 0.190 nan 8.150 nan 0.000 0.444 32 V N -1.304 118.698 119.914 0.147 0.000 2.244 32 V HA -0.240 3.881 4.120 0.000 0.000 0.244 32 V C 2.266 178.368 176.094 0.013 0.000 1.042 32 V CA 1.678 63.993 62.300 0.024 0.000 1.006 32 V CB -1.086 30.646 31.823 -0.152 0.000 0.641 32 V HN 0.850 nan 8.190 nan 0.000 0.446 33 W N 1.592 122.877 121.300 -0.025 0.000 2.304 33 W HA -0.257 4.403 4.660 0.000 0.000 0.315 33 W C 2.078 178.585 176.519 -0.021 0.000 1.233 33 W CA 2.420 59.766 57.345 0.002 0.000 1.261 33 W CB -0.427 29.045 29.460 0.021 0.000 1.150 33 W HN 0.368 nan 8.180 nan 0.000 0.494 34 D N 0.298 120.817 120.400 0.198 0.000 2.182 34 D HA -0.124 4.517 4.640 0.000 0.000 0.201 34 D C 2.106 178.371 176.300 -0.058 0.000 0.986 34 D CA 1.924 55.981 54.000 0.096 0.000 0.847 34 D CB -0.624 40.261 40.800 0.142 0.000 0.942 34 D HN 0.190 nan 8.370 nan 0.000 0.467 35 A N -0.178 122.559 122.820 -0.138 0.000 2.238 35 A HA 0.174 4.494 4.320 0.000 0.000 0.210 35 A C 0.996 178.381 177.584 -0.331 0.000 1.179 35 A CA -0.199 51.682 52.037 -0.259 0.000 0.827 35 A CB -0.096 18.578 19.000 -0.544 0.000 0.856 35 A HN 0.115 nan 8.150 nan 0.000 0.488 36 L N 1.787 122.812 121.223 -0.330 0.000 2.461 36 L HA 0.213 4.553 4.340 0.000 0.000 0.272 36 L C -1.805 174.928 176.870 -0.228 0.000 1.197 36 L CA -1.511 53.159 54.840 -0.283 0.000 0.836 36 L CB 0.213 42.085 42.059 -0.312 0.000 1.105 36 L HN 0.200 nan 8.230 nan 0.000 0.477 37 P HA 0.185 nan 4.420 nan 0.000 0.277 37 P C -1.389 175.857 177.300 -0.091 0.000 1.240 37 P CA -0.581 62.461 63.100 -0.097 0.000 0.798 37 P CB 1.205 32.870 31.700 -0.058 0.000 0.979 38 Q N 0.427 120.213 119.800 -0.023 0.000 2.321 38 Q HA 0.529 4.869 4.340 0.000 0.000 0.270 38 Q C -0.915 175.171 176.000 0.143 0.000 1.032 38 Q CA -0.343 55.458 55.803 -0.003 0.000 0.784 38 Q CB 2.413 31.075 28.738 -0.127 0.000 1.264 38 Q HN 0.449 nan 8.270 nan 0.000 0.448 39 S N 1.205 116.964 115.700 0.098 0.000 2.575 39 S HA 0.778 5.248 4.470 0.000 0.000 0.278 39 S C -1.353 173.293 174.600 0.075 0.000 1.139 39 S CA -0.261 57.993 58.200 0.091 0.000 0.954 39 S CB 1.378 64.597 63.200 0.033 0.000 1.054 39 S HN 0.550 nan 8.310 nan 0.000 0.483 40 S N 2.089 117.832 115.700 0.072 0.000 2.611 40 S HA 0.437 4.908 4.470 0.000 0.000 0.268 40 S C -1.533 173.045 174.600 -0.037 0.000 1.156 40 S CA -0.585 57.637 58.200 0.037 0.000 0.817 40 S CB 1.431 64.684 63.200 0.089 0.000 1.122 40 S HN 0.924 nan 8.310 nan 0.000 0.466 41 Q N 1.630 121.366 119.800 -0.107 0.000 2.368 41 Q HA 0.137 4.477 4.340 0.000 0.000 0.331 41 Q C -0.437 175.276 176.000 -0.479 0.000 1.086 41 Q CA 0.649 56.273 55.803 -0.299 0.000 1.031 41 Q CB 0.160 28.674 28.738 -0.373 0.000 1.125 41 Q HN 0.530 nan 8.270 nan 0.000 0.389 42 V N 5.681 125.317 119.914 -0.464 0.000 2.834 42 V HA 0.561 4.681 4.120 0.000 0.000 0.301 42 V C -0.759 174.870 176.094 -0.774 0.000 1.066 42 V CA -0.163 61.873 62.300 -0.441 0.000 1.052 42 V CB 0.352 32.041 31.823 -0.223 0.000 1.021 42 V HN 0.762 nan 8.190 nan 0.000 0.480 43 F N 3.908 123.647 119.950 -0.352 0.000 2.578 43 F HA 0.456 4.984 4.527 0.001 0.000 0.311 43 F C -0.028 175.574 175.800 -0.330 0.000 1.094 43 F CA -0.709 57.052 58.000 -0.399 0.000 0.923 43 F CB 1.394 39.924 39.000 -0.783 0.000 1.230 43 F HN 0.493 nan 8.300 nan 0.000 0.450 44 H N 0.946 120.068 119.070 0.087 0.000 2.502 44 H HA 0.415 4.971 4.556 0.000 0.000 0.327 44 H C 0.102 175.575 175.328 0.242 0.000 1.099 44 H CA -0.236 55.908 56.048 0.159 0.000 1.323 44 H CB 1.574 31.461 29.762 0.208 0.000 1.450 44 H HN 0.832 nan 8.280 nan 0.000 0.502 45 G N 2.995 111.898 108.800 0.172 0.000 2.491 45 G HA2 0.018 3.978 3.960 0.000 0.000 0.238 45 G HA3 0.018 3.978 3.960 0.000 0.000 0.238 45 G C 0.492 175.538 174.900 0.243 0.000 1.277 45 G CA -0.336 44.874 45.100 0.184 0.000 0.851 45 G HN 0.724 nan 8.290 nan 0.000 0.573 46 K N 0.735 121.187 120.400 0.087 0.000 2.370 46 K HA 0.107 4.428 4.320 0.000 0.000 0.194 46 K C 1.204 177.869 176.600 0.108 0.000 1.070 46 K CA 0.502 56.861 56.287 0.119 0.000 0.998 46 K CB 0.471 33.036 32.500 0.108 0.000 0.911 46 K HN 0.787 nan 8.250 nan 0.000 0.533 47 Y N -2.896 117.429 120.300 0.043 0.000 2.589 47 Y HA 0.459 5.010 4.550 0.001 0.000 0.271 47 Y C 1.657 177.585 175.900 0.047 0.000 1.107 47 Y CA -0.183 57.923 58.100 0.010 0.000 1.273 47 Y CB -0.157 38.273 38.460 -0.049 0.000 1.266 47 Y HN -0.148 nan 8.280 nan 0.000 0.504 48 A N 0.889 123.566 122.820 -0.239 0.000 2.238 48 A HA 0.351 4.671 4.320 0.000 0.000 0.208 48 A C 1.497 179.149 177.584 0.112 0.000 1.177 48 A CA 0.805 52.859 52.037 0.027 0.000 0.804 48 A CB -0.654 18.369 19.000 0.039 0.000 0.823 48 A HN 0.585 nan 8.150 nan 0.000 0.482 49 R N -1.525 118.993 120.500 0.031 0.000 3.891 49 R HA -0.181 4.159 4.340 0.000 0.000 0.187 49 R C -0.798 175.468 176.300 -0.058 0.000 0.508 49 R CA 1.547 57.650 56.100 0.006 0.000 0.932 49 R CB -1.481 28.817 30.300 -0.003 0.000 0.917 49 R HN 0.501 nan 8.270 nan 0.000 0.590 50 N N 2.360 120.954 118.700 -0.177 0.000 3.245 50 N HA 0.081 4.821 4.740 0.000 0.000 0.296 50 N C -0.944 174.178 175.510 -0.647 0.000 1.254 50 N CA 0.424 53.078 53.050 -0.661 0.000 1.190 50 N CB 0.703 38.710 38.487 -0.800 0.000 1.460 50 N HN 0.245 nan 8.380 nan 0.000 0.538 51 E N 1.597 121.547 120.200 -0.416 0.000 2.292 51 E HA 0.405 4.756 4.350 0.000 0.000 0.272 51 E C -0.927 175.462 176.600 -0.352 0.000 0.881 51 E CA -0.673 55.432 56.400 -0.493 0.000 0.754 51 E CB 1.949 31.295 29.700 -0.590 0.000 1.201 51 E HN 0.317 nan 8.360 nan 0.000 0.425 52 I N 0.703 121.183 120.570 -0.150 0.000 2.957 52 I HA 0.756 4.926 4.170 0.000 0.000 0.310 52 I C -1.246 174.960 176.117 0.149 0.000 1.063 52 I CA -0.912 60.355 61.300 -0.055 0.000 1.033 52 I CB 1.722 39.687 38.000 -0.058 0.000 1.230 52 I HN 0.584 nan 8.210 nan 0.000 0.447 53 Y N 1.185 121.541 120.300 0.093 0.000 2.677 53 Y HA 0.686 5.237 4.550 0.001 0.000 0.334 53 Y C -1.701 174.383 175.900 0.306 0.000 1.196 53 Y CA -1.257 56.964 58.100 0.203 0.000 1.059 53 Y CB 0.618 39.179 38.460 0.169 0.000 1.315 53 Y HN 0.863 nan 8.280 nan 0.000 0.455 54 N N 0.834 119.820 118.700 0.477 0.000 2.545 54 N HA 0.720 5.460 4.740 0.000 0.000 0.289 54 N C -2.015 173.783 175.510 0.481 0.000 1.279 54 N CA -0.930 52.368 53.050 0.412 0.000 0.824 54 N CB 2.045 40.703 38.487 0.285 0.000 1.395 54 N HN 0.880 nan 8.380 nan 0.000 0.526 55 L N 0.101 121.550 121.223 0.377 0.000 2.376 55 L HA 0.685 5.025 4.340 0.000 0.000 0.275 55 L C -0.622 176.350 176.870 0.170 0.000 0.987 55 L CA -1.144 53.844 54.840 0.247 0.000 0.828 55 L CB 1.768 43.914 42.059 0.144 0.000 1.249 55 L HN 0.622 nan 8.230 nan 0.000 0.409 56 V N 1.063 121.062 119.914 0.142 0.000 3.040 56 V HA 0.734 4.854 4.120 0.000 0.000 0.312 56 V C -2.764 173.389 176.094 0.098 0.000 1.115 56 V CA -2.712 59.669 62.300 0.134 0.000 0.998 56 V CB 2.002 33.941 31.823 0.193 0.000 1.042 56 V HN 0.420 nan 8.190 nan 0.000 0.433 57 P HA 0.296 nan 4.420 nan 0.000 0.269 57 P C -0.033 177.294 177.300 0.045 0.000 1.209 57 P CA 0.415 63.548 63.100 0.055 0.000 0.776 57 P CB 0.351 32.087 31.700 0.060 0.000 0.876 58 A N 2.481 125.263 122.820 -0.062 0.000 2.561 58 A HA 0.161 4.481 4.320 0.000 0.000 0.234 58 A C 0.448 177.977 177.584 -0.091 0.000 1.055 58 A CA 0.458 52.366 52.037 -0.215 0.000 0.756 58 A CB -0.930 17.970 19.000 -0.167 0.000 0.986 58 A HN 0.658 nan 8.150 nan 0.000 0.505 59 F N 0.308 120.266 119.950 0.012 0.000 2.778 59 F HA 0.585 5.112 4.527 0.001 0.000 0.314 59 F C 0.957 176.770 175.800 0.021 0.000 1.073 59 F CA -0.263 57.745 58.000 0.013 0.000 1.218 59 F CB -0.634 38.370 39.000 0.006 0.000 1.037 59 F HN 0.547 nan 8.300 nan 0.000 0.594 60 A N 1.953 124.788 122.820 0.024 0.000 2.351 60 A HA 0.511 4.832 4.320 0.000 0.000 0.257 60 A C -1.266 176.334 177.584 0.027 0.000 1.087 60 A CA -0.996 51.092 52.037 0.084 0.000 0.798 60 A CB -0.260 18.742 19.000 0.003 0.000 1.033 60 A HN 0.149 nan 8.150 nan 0.000 0.488 61 P HA -0.058 nan 4.420 nan 0.000 0.218 61 P C -0.126 177.171 177.300 -0.005 0.000 1.148 61 P CA 1.564 64.674 63.100 0.017 0.000 0.822 61 P CB 0.033 31.745 31.700 0.021 0.000 0.784 62 K N -1.719 118.671 120.400 -0.017 0.000 2.527 62 K HA 0.340 4.660 4.320 0.000 0.000 0.260 62 K C -0.719 175.848 176.600 -0.055 0.000 0.937 62 K CA -0.950 55.317 56.287 -0.033 0.000 0.826 62 K CB 1.792 34.275 32.500 -0.028 0.000 1.359 62 K HN -0.353 nan 8.250 nan 0.000 0.434 63 E N 2.587 122.751 120.200 -0.061 0.000 2.415 63 E HA 0.032 4.382 4.350 0.000 0.000 0.262 63 E C -1.501 175.035 176.600 -0.107 0.000 1.038 63 E CA -1.721 54.635 56.400 -0.074 0.000 0.921 63 E CB 0.573 30.246 29.700 -0.045 0.000 0.950 63 E HN 0.527 nan 8.360 nan 0.000 0.438 64 P HA -0.025 nan 4.420 nan 0.000 0.229 64 P C 0.586 177.793 177.300 -0.156 0.000 1.160 64 P CA 1.018 63.988 63.100 -0.215 0.000 0.777 64 P CB 0.341 31.805 31.700 -0.393 0.000 0.814 65 G N 0.397 109.122 108.800 -0.126 0.000 2.796 65 G HA2 -0.033 3.927 3.960 0.000 0.000 0.226 65 G HA3 -0.033 3.927 3.960 0.000 0.000 0.226 65 G C -0.081 174.757 174.900 -0.103 0.000 1.381 65 G CA -0.445 44.602 45.100 -0.088 0.000 0.867 65 G HN 0.467 nan 8.290 nan 0.000 0.552 66 A N 0.059 122.835 122.820 -0.074 0.000 2.520 66 A HA 0.582 4.902 4.320 0.000 0.000 0.245 66 A C 0.600 178.133 177.584 -0.085 0.000 1.072 66 A CA 1.523 53.516 52.037 -0.074 0.000 0.761 66 A CB 0.382 19.353 19.000 -0.049 0.000 1.004 66 A HN 1.289 nan 8.150 nan 0.000 0.499 67 E N 2.139 122.283 120.200 -0.094 0.000 2.343 67 E HA 0.261 4.611 4.350 0.000 0.000 0.288 67 E C -0.577 175.980 176.600 -0.073 0.000 0.907 67 E CA -0.564 55.783 56.400 -0.088 0.000 0.792 67 E CB 0.722 30.354 29.700 -0.114 0.000 1.275 67 E HN 0.772 nan 8.360 nan 0.000 0.402 68 N N 2.342 121.007 118.700 -0.059 0.000 2.725 68 N HA -0.174 4.566 4.740 0.000 0.000 0.251 68 N C -0.883 174.594 175.510 -0.055 0.000 1.031 68 N CA 1.490 54.511 53.050 -0.049 0.000 0.720 68 N CB -0.921 37.547 38.487 -0.032 0.000 0.930 68 N HN 0.591 nan 8.380 nan 0.000 0.543 69 T N -3.242 111.273 114.554 -0.065 0.000 2.868 69 T HA 0.513 4.863 4.350 0.000 0.000 0.292 69 T C 0.479 175.134 174.700 -0.074 0.000 1.028 69 T CA -0.018 62.038 62.100 -0.073 0.000 1.059 69 T CB 1.967 70.795 68.868 -0.066 0.000 0.991 69 T HN 0.224 nan 8.240 nan 0.000 0.531 70 T N 0.055 114.565 114.554 -0.074 0.000 2.903 70 T HA 0.495 4.845 4.350 0.000 0.000 0.299 70 T C 0.568 175.249 174.700 -0.032 0.000 1.093 70 T CA -0.281 61.772 62.100 -0.077 0.000 1.002 70 T CB 1.438 70.246 68.868 -0.100 0.000 1.127 70 T HN 1.009 nan 8.240 nan 0.000 0.488 71 V N 0.841 120.729 119.914 -0.042 0.000 3.427 71 V HA 0.407 4.527 4.120 0.000 0.000 0.305 71 V C 0.675 176.814 176.094 0.074 0.000 1.412 71 V CA 0.476 62.822 62.300 0.077 0.000 1.086 71 V CB -0.147 31.716 31.823 0.067 0.000 0.964 71 V HN 0.947 nan 8.190 nan 0.000 0.439 72 T N -0.049 114.481 114.554 -0.040 0.000 3.514 72 T HA 0.473 4.824 4.350 0.000 0.000 0.259 72 T C -2.457 172.151 174.700 -0.154 0.000 1.466 72 T CA -1.462 60.603 62.100 -0.058 0.000 1.562 72 T CB 0.555 69.397 68.868 -0.045 0.000 0.924 72 T HN 0.385 nan 8.240 nan 0.000 0.678 73 P HA 0.385 nan 4.420 nan 0.000 0.271 73 P C 0.134 177.241 177.300 -0.321 0.000 1.218 73 P CA -0.497 62.309 63.100 -0.489 0.000 0.780 73 P CB 0.979 31.890 31.700 -1.315 0.000 0.901 74 I N -0.949 119.516 120.570 -0.174 0.000 2.910 74 I HA 0.641 4.811 4.170 0.000 0.000 0.310 74 I C -2.776 173.354 176.117 0.022 0.000 1.043 74 I CA -3.769 57.495 61.300 -0.060 0.000 1.053 74 I CB 1.642 39.618 38.000 -0.040 0.000 1.242 74 I HN -0.003 nan 8.210 nan 0.000 0.452 75 P HA 0.120 nan 4.420 nan 0.000 0.262 75 P C 0.672 178.029 177.300 0.094 0.000 1.182 75 P CA 1.254 64.405 63.100 0.086 0.000 0.761 75 P CB 0.539 32.277 31.700 0.064 0.000 0.795 76 G N 1.953 110.833 108.800 0.134 0.000 2.217 76 G HA2 -0.192 3.769 3.960 0.000 0.000 0.246 76 G HA3 -0.192 3.769 3.960 0.000 0.000 0.246 76 G C -0.028 174.936 174.900 0.107 0.000 0.990 76 G CA -0.329 44.837 45.100 0.111 0.000 0.627 76 G HN 0.494 nan 8.290 nan 0.000 0.522 77 D N 0.487 120.971 120.400 0.139 0.000 2.424 77 D HA 0.470 5.110 4.640 0.000 0.000 0.244 77 D C 0.414 176.827 176.300 0.189 0.000 1.134 77 D CA 0.311 54.385 54.000 0.122 0.000 0.881 77 D CB 1.715 42.571 40.800 0.094 0.000 1.191 77 D HN 0.233 nan 8.370 nan 0.000 0.445 78 V N 2.797 122.723 119.914 0.019 0.000 2.409 78 V HA 0.358 4.478 4.120 0.000 0.000 0.291 78 V C 0.058 176.086 176.094 -0.110 0.000 1.020 78 V CA -0.719 61.551 62.300 -0.050 0.000 0.848 78 V CB 1.619 33.264 31.823 -0.298 0.000 0.990 78 V HN 0.664 nan 8.190 nan 0.000 0.430 79 C N 4.123 123.569 119.300 0.243 0.000 2.614 79 C HA 0.703 5.163 4.460 0.000 0.000 0.320 79 C C -0.754 174.512 174.990 0.460 0.000 1.200 79 C CA -0.897 58.302 59.018 0.302 0.000 1.700 79 C CB 1.654 29.518 27.740 0.207 0.000 2.275 79 C HN 0.826 nan 8.230 nan 0.000 0.492 80 Y N 1.525 121.865 120.300 0.066 0.000 2.350 80 Y HA 0.748 5.298 4.550 0.000 0.000 0.338 80 Y C -1.375 174.290 175.900 -0.392 0.000 0.961 80 Y CA -1.189 56.883 58.100 -0.046 0.000 1.100 80 Y CB 0.626 38.984 38.460 -0.169 0.000 1.179 80 Y HN 0.608 nan 8.280 nan 0.000 0.454 81 F N 2.828 122.724 119.950 -0.090 0.000 2.540 81 F HA 0.505 5.032 4.527 0.000 0.000 0.317 81 F C 0.025 175.497 175.800 -0.546 0.000 1.104 81 F CA -0.964 56.843 58.000 -0.323 0.000 0.913 81 F CB 2.165 40.797 39.000 -0.613 0.000 1.170 81 F HN 0.282 nan 8.300 nan 0.000 0.450 82 T N 3.875 118.266 114.554 -0.271 0.000 2.767 82 T HA 0.599 4.949 4.350 0.000 0.000 0.288 82 T C -0.863 173.607 174.700 -0.384 0.000 0.963 82 T CA -0.129 61.825 62.100 -0.243 0.000 1.019 82 T CB 0.140 68.975 68.868 -0.056 0.000 0.923 82 T HN 0.214 nan 8.240 nan 0.000 0.468 83 F N 1.016 120.975 119.950 0.015 0.000 2.640 83 F HA 0.653 5.179 4.527 -0.000 0.000 0.324 83 F C 0.880 176.669 175.800 -0.019 0.000 1.077 83 F CA -1.060 56.945 58.000 0.008 0.000 0.965 83 F CB 1.622 40.609 39.000 -0.022 0.000 1.351 83 F HN 0.517 nan 8.300 nan 0.000 0.487 84 T N -2.953 111.735 114.554 0.224 0.000 2.949 84 T HA 0.335 4.685 4.350 0.000 0.000 0.287 84 T C 0.835 175.562 174.700 0.046 0.000 1.034 84 T CA -0.390 61.768 62.100 0.097 0.000 1.018 84 T CB 1.402 70.311 68.868 0.069 0.000 1.135 84 T HN 0.415 nan 8.240 nan 0.000 0.532 85 S N 0.987 116.693 115.700 0.009 0.000 2.389 85 S HA -0.230 4.240 4.470 0.000 0.000 0.231 85 S C 1.915 176.498 174.600 -0.028 0.000 1.052 85 S CA 2.207 60.393 58.200 -0.024 0.000 1.053 85 S CB -0.883 62.309 63.200 -0.014 0.000 0.886 85 S HN 0.833 nan 8.310 nan 0.000 0.456 86 N N 0.701 119.401 118.700 -0.001 0.000 2.166 86 N HA -0.100 4.641 4.740 0.000 0.000 0.186 86 N C 1.286 176.794 175.510 -0.003 0.000 1.019 86 N CA 1.220 54.273 53.050 0.005 0.000 0.856 86 N CB -0.082 38.419 38.487 0.022 0.000 0.993 86 N HN 0.329 nan 8.380 nan 0.000 0.426 87 D N 0.311 120.704 120.400 -0.012 0.000 2.117 87 D HA -0.098 4.542 4.640 0.000 0.000 0.197 87 D C 1.767 177.957 176.300 -0.183 0.000 0.987 87 D CA 1.030 54.993 54.000 -0.062 0.000 0.829 87 D CB 0.016 40.781 40.800 -0.059 0.000 0.961 87 D HN 0.315 nan 8.370 nan 0.000 0.460 88 L N -0.089 120.965 121.223 -0.282 0.000 2.388 88 L HA 0.076 4.416 4.340 0.000 0.000 0.209 88 L C 1.689 178.411 176.870 -0.247 0.000 1.061 88 L CA 0.365 54.889 54.840 -0.528 0.000 0.834 88 L CB -0.020 41.721 42.059 -0.529 0.000 1.029 88 L HN -0.166 nan 8.230 nan 0.000 0.473 89 K N 1.962 122.304 120.400 -0.097 0.000 2.278 89 K HA 0.386 4.707 4.320 0.000 0.000 0.237 89 K C 0.156 176.785 176.600 0.048 0.000 1.229 89 K CA 0.199 56.488 56.287 0.003 0.000 1.155 89 K CB -1.300 31.192 32.500 -0.012 0.000 1.590 89 K HN 0.401 nan 8.250 nan 0.000 0.290 90 T N -2.309 112.311 114.554 0.110 0.000 2.906 90 T HA 0.591 4.941 4.350 0.000 0.000 0.295 90 T C -2.066 172.684 174.700 0.083 0.000 1.075 90 T CA -1.623 60.539 62.100 0.102 0.000 1.005 90 T CB 2.013 70.963 68.868 0.135 0.000 1.136 90 T HN 0.060 nan 8.240 nan 0.000 0.498 91 P HA -0.161 nan 4.420 nan 0.000 0.214 91 P C 2.024 179.315 177.300 -0.015 0.000 1.163 91 P CA 1.921 65.028 63.100 0.011 0.000 0.889 91 P CB -0.223 31.476 31.700 -0.002 0.000 0.790 92 S N -1.849 113.825 115.700 -0.044 0.000 2.428 92 S HA -0.297 4.173 4.470 0.000 0.000 0.240 92 S C 1.787 176.275 174.600 -0.187 0.000 1.036 92 S CA 1.848 59.974 58.200 -0.124 0.000 1.009 92 S CB -1.521 61.570 63.200 -0.181 0.000 0.803 92 S HN 0.322 nan 8.310 nan 0.000 0.486 93 H N 0.731 119.729 119.070 -0.120 0.000 2.476 93 H HA 0.376 4.932 4.556 0.000 0.000 0.292 93 H C 1.726 176.842 175.328 -0.355 0.000 1.019 93 H CA 0.433 56.335 56.048 -0.242 0.000 1.330 93 H CB -0.201 29.445 29.762 -0.193 0.000 1.451 93 H HN 0.543 nan 8.280 nan 0.000 0.535 94 G N 0.395 109.159 108.800 -0.061 0.000 2.341 94 G HA2 -0.336 3.624 3.960 0.000 0.000 0.292 94 G HA3 -0.336 3.624 3.960 0.000 0.000 0.292 94 G C -0.476 174.366 174.900 -0.097 0.000 1.021 94 G CA 0.430 45.493 45.100 -0.062 0.000 0.905 94 G HN 0.291 nan 8.290 nan 0.000 0.508 105 Q N 0.578 120.380 119.800 0.004 0.000 2.399 105 Q HA 0.851 5.191 4.340 0.000 0.000 0.276 105 Q C -0.734 175.268 176.000 0.004 0.000 1.098 105 Q CA -0.754 55.050 55.803 0.002 0.000 0.827 105 Q CB 2.520 31.258 28.738 -0.000 0.000 1.386 105 Q HN 0.434 nan 8.270 nan 0.000 0.443 106 T N 2.550 117.101 114.554 -0.005 0.000 2.817 106 T HA 0.510 4.860 4.350 0.000 0.000 0.293 106 T C -0.082 174.605 174.700 -0.022 0.000 0.964 106 T CA -0.299 61.795 62.100 -0.010 0.000 1.085 106 T CB 0.156 69.005 68.868 -0.032 0.000 0.921 106 T HN 0.398 nan 8.240 nan 0.000 0.502 107 I N 2.520 123.090 120.570 0.001 0.000 2.569 107 I HA 0.496 4.666 4.170 0.000 0.000 0.296 107 I C -0.553 175.548 176.117 -0.027 0.000 1.028 107 I CA -1.268 60.034 61.300 0.004 0.000 1.082 107 I CB 2.145 40.168 38.000 0.039 0.000 1.264 107 I HN 0.239 nan 8.210 nan 0.000 0.429 108 V N 3.686 123.543 119.914 -0.096 0.000 2.459 108 V HA 0.273 4.394 4.120 0.000 0.000 0.295 108 V C -0.440 175.638 176.094 -0.027 0.000 1.029 108 V CA -0.479 61.676 62.300 -0.240 0.000 0.874 108 V CB 1.897 33.384 31.823 -0.560 0.000 0.985 108 V HN 0.665 nan 8.190 nan 0.000 0.438 109 D N 5.060 125.491 120.400 0.051 0.000 2.329 109 D HA 0.391 5.031 4.640 0.000 0.000 0.232 109 D C -0.794 175.653 176.300 0.245 0.000 1.088 109 D CA -0.199 53.951 54.000 0.250 0.000 0.835 109 D CB 1.254 42.272 40.800 0.363 0.000 1.078 109 D HN 0.382 nan 8.370 nan 0.000 0.495 110 L N 2.853 124.225 121.223 0.248 0.000 2.287 110 L HA 0.672 5.012 4.340 0.000 0.000 0.287 110 L C 0.107 177.238 176.870 0.436 0.000 1.022 110 L CA -0.823 54.146 54.840 0.214 0.000 0.814 110 L CB 1.619 43.556 42.059 -0.202 0.000 1.217 110 L HN 0.406 nan 8.230 nan 0.000 0.420 111 A N 3.799 126.904 122.820 0.474 0.000 2.371 111 A HA 0.834 5.154 4.320 0.000 0.000 0.311 111 A C -0.890 176.874 177.584 0.302 0.000 1.068 111 A CA -0.515 51.763 52.037 0.401 0.000 0.744 111 A CB 1.863 21.125 19.000 0.436 0.000 1.239 111 A HN 0.376 nan 8.150 nan 0.000 0.435 112 V N 2.100 122.090 119.914 0.128 0.000 2.448 112 V HA 0.455 4.576 4.120 0.000 0.000 0.295 112 V C -1.148 174.858 176.094 -0.147 0.000 1.025 112 V CA -0.240 62.120 62.300 0.099 0.000 0.859 112 V CB 1.075 32.977 31.823 0.132 0.000 0.988 112 V HN 0.712 nan 8.190 nan 0.000 0.431 113 F N 5.038 125.078 119.950 0.150 0.000 2.385 113 F HA 0.383 4.910 4.527 0.000 0.000 0.360 113 F C 0.701 176.553 175.800 0.087 0.000 1.122 113 F CA -0.516 57.524 58.000 0.067 0.000 1.090 113 F CB 1.061 40.079 39.000 0.029 0.000 1.150 113 F HN 0.690 nan 8.300 nan 0.000 0.472 114 Y N 0.601 120.972 120.300 0.118 0.000 2.444 114 Y HA 0.694 5.245 4.550 0.001 0.000 0.249 114 Y C 0.668 176.620 175.900 0.086 0.000 1.134 114 Y CA -0.288 57.861 58.100 0.080 0.000 1.261 114 Y CB -0.061 38.421 38.460 0.036 0.000 1.143 114 Y HN 0.434 nan 8.280 nan 0.000 0.523 115 G N 1.099 109.766 108.800 -0.222 0.000 2.921 115 G HA2 0.614 4.574 3.960 0.000 0.000 0.291 115 G HA3 0.614 4.574 3.960 0.000 0.000 0.291 115 G C -1.352 173.504 174.900 -0.074 0.000 1.370 115 G CA -1.390 43.622 45.100 -0.147 0.000 0.847 115 G HN 0.338 nan 8.290 nan 0.000 0.532 116 R N -1.958 118.510 120.500 -0.054 0.000 2.944 116 R HA 0.628 4.968 4.340 0.000 0.000 0.233 116 R C -0.440 175.841 176.300 -0.032 0.000 1.346 116 R CA -0.527 55.556 56.100 -0.029 0.000 1.082 116 R CB 0.422 30.715 30.300 -0.012 0.000 1.434 116 R HN 0.305 nan 8.270 nan 0.000 0.510 117 N N 0.139 118.828 118.700 -0.018 0.000 2.727 117 N HA -0.146 4.595 4.740 0.000 0.000 0.251 117 N C -1.606 173.906 175.510 0.003 0.000 1.040 117 N CA 0.812 53.859 53.050 -0.005 0.000 0.712 117 N CB -1.449 37.035 38.487 -0.004 0.000 0.912 117 N HN 0.651 nan 8.380 nan 0.000 0.545 118 N N 0.505 119.207 118.700 0.005 0.000 2.361 118 N HA 0.595 5.335 4.740 0.000 0.000 0.302 118 N C -0.150 175.396 175.510 0.061 0.000 1.074 118 N CA -0.375 52.696 53.050 0.036 0.000 0.850 118 N CB 1.692 40.196 38.487 0.029 0.000 1.228 118 N HN 0.134 nan 8.380 nan 0.000 0.491 119 L N 1.607 122.904 121.223 0.123 0.000 2.376 119 L HA 0.425 4.765 4.340 0.000 0.000 0.275 119 L C -0.074 176.955 176.870 0.265 0.000 0.987 119 L CA -0.564 54.397 54.840 0.201 0.000 0.828 119 L CB 2.091 44.255 42.059 0.174 0.000 1.249 119 L HN 0.293 nan 8.230 nan 0.000 0.409 120 L N 5.334 126.764 121.223 0.346 0.000 2.399 120 L HA 0.321 4.661 4.340 0.000 0.000 0.257 120 L C -0.882 176.230 176.870 0.404 0.000 1.236 120 L CA 0.018 55.117 54.840 0.432 0.000 1.144 120 L CB 0.273 42.603 42.059 0.451 0.000 1.379 120 L HN 0.374 nan 8.230 nan 0.000 0.414 121 L N 3.261 124.607 121.223 0.205 0.000 2.505 121 L HA 0.533 4.873 4.340 0.000 0.000 0.266 121 L C -0.939 175.741 176.870 -0.317 0.000 0.954 121 L CA -0.307 54.421 54.840 -0.186 0.000 0.852 121 L CB 1.889 43.613 42.059 -0.558 0.000 1.282 121 L HN 0.430 nan 8.230 nan 0.000 0.403 122 N N 1.927 120.335 118.700 -0.486 0.000 2.571 122 N HA 0.621 5.361 4.740 0.000 0.000 0.273 122 N C 0.296 175.560 175.510 -0.409 0.000 1.340 122 N CA -0.331 52.331 53.050 -0.646 0.000 0.789 122 N CB 1.264 38.989 38.487 -1.270 0.000 1.514 122 N HN 0.492 nan 8.380 nan 0.000 0.499 123 G N -1.345 107.245 108.800 -0.351 0.000 2.920 123 G HA2 -0.035 3.926 3.960 0.000 0.000 0.208 123 G HA3 -0.035 3.926 3.960 0.000 0.000 0.208 123 G C 0.039 174.817 174.900 -0.203 0.000 1.159 123 G CA 0.119 45.076 45.100 -0.239 0.000 0.784 123 G HN 0.607 nan 8.290 nan 0.000 0.535 124 D N 0.466 120.724 120.400 -0.236 0.000 2.149 124 D HA -0.034 4.606 4.640 0.000 0.000 0.206 124 D C 2.526 178.762 176.300 -0.106 0.000 0.967 124 D CA 1.912 55.817 54.000 -0.158 0.000 0.848 124 D CB -0.014 40.691 40.800 -0.158 0.000 0.998 124 D HN 0.454 nan 8.370 nan 0.000 0.474 125 T N -4.020 110.466 114.554 -0.113 0.000 3.080 125 T HA 0.491 4.842 4.350 0.000 0.000 0.280 125 T C 1.102 175.766 174.700 -0.060 0.000 0.926 125 T CA 0.575 62.645 62.100 -0.051 0.000 0.883 125 T CB 1.474 70.350 68.868 0.014 0.000 1.194 125 T HN 0.293 nan 8.240 nan 0.000 0.541 126 G N 1.276 109.987 108.800 -0.148 0.000 2.662 126 G HA2 -0.154 3.807 3.960 0.000 0.000 0.236 126 G HA3 -0.154 3.807 3.960 0.000 0.000 0.236 126 G C -0.973 173.813 174.900 -0.191 0.000 1.212 126 G CA -0.496 44.469 45.100 -0.226 0.000 0.968 126 G HN 0.482 nan 8.290 nan 0.000 0.576 127 W N 0.226 121.536 121.300 0.016 0.000 2.216 127 W HA 0.470 5.130 4.660 -0.000 0.000 0.326 127 W C 0.707 177.284 176.519 0.096 0.000 1.319 127 W CA 0.596 57.972 57.345 0.053 0.000 1.213 127 W CB 1.238 30.727 29.460 0.049 0.000 1.171 127 W HN 0.702 nan 8.180 nan 0.000 0.557 128 V N 6.564 126.730 119.914 0.420 0.000 2.315 128 V HA 0.361 4.482 4.120 0.000 0.000 0.265 128 V C -2.371 174.015 176.094 0.486 0.000 1.019 128 V CA -2.784 59.765 62.300 0.414 0.000 0.824 128 V CB 0.218 32.290 31.823 0.415 0.000 1.072 128 V HN 0.259 nan 8.190 nan 0.000 0.448 129 P HA 0.338 nan 4.420 nan 0.000 0.268 129 P C 0.218 177.611 177.300 0.154 0.000 1.205 129 P CA 0.555 63.786 63.100 0.219 0.000 0.771 129 P CB 0.887 32.639 31.700 0.086 0.000 0.858 130 G N 1.757 110.520 108.800 -0.061 0.000 2.420 130 G HA2 0.316 4.276 3.960 0.000 0.000 0.331 130 G HA3 0.316 4.276 3.960 0.000 0.000 0.331 130 G C -0.674 174.032 174.900 -0.323 0.000 1.168 130 G CA -0.562 44.130 45.100 -0.680 0.000 0.936 130 G HN 0.307 nan 8.290 nan 0.000 0.479 131 N N 0.491 119.018 118.700 -0.287 0.000 2.420 131 N HA 0.221 4.961 4.740 0.000 0.000 0.262 131 N C 0.016 175.545 175.510 0.031 0.000 1.144 131 N CA -0.214 52.776 53.050 -0.100 0.000 0.952 131 N CB 1.744 40.169 38.487 -0.103 0.000 1.081 131 N HN 0.158 nan 8.380 nan 0.000 0.480 132 V N 4.697 124.621 119.914 0.018 0.000 2.389 132 V HA 0.115 4.235 4.120 0.000 0.000 0.264 132 V C 0.668 176.826 176.094 0.106 0.000 1.049 132 V CA -0.128 62.196 62.300 0.040 0.000 0.932 132 V CB -0.726 31.085 31.823 -0.019 0.000 1.011 132 V HN 0.644 nan 8.190 nan 0.000 0.475 133 F N 2.643 122.599 119.950 0.010 0.000 2.728 133 F HA 0.869 5.396 4.527 0.000 0.000 0.314 133 F C 0.434 176.259 175.800 0.043 0.000 1.094 133 F CA -0.086 57.919 58.000 0.008 0.000 1.217 133 F CB 0.234 39.236 39.000 0.003 0.000 1.056 133 F HN 0.418 nan 8.300 nan 0.000 0.577 134 A N 0.081 122.623 122.820 -0.464 0.000 2.606 134 A HA 0.741 5.061 4.320 0.000 0.000 0.293 134 A C -1.027 176.461 177.584 -0.160 0.000 1.082 134 A CA -0.577 51.289 52.037 -0.286 0.000 0.685 134 A CB 1.042 19.830 19.000 -0.353 0.000 1.284 134 A HN 0.099 nan 8.150 nan 0.000 0.408 135 T N 1.782 116.304 114.554 -0.053 0.000 2.840 135 T HA 0.463 4.814 4.350 0.000 0.000 0.287 135 T C -0.248 174.480 174.700 0.047 0.000 0.991 135 T CA -0.092 62.008 62.100 0.001 0.000 0.964 135 T CB 0.534 69.408 68.868 0.010 0.000 0.954 135 T HN 0.477 nan 8.240 nan 0.000 0.438 136 I N 3.699 124.305 120.570 0.060 0.000 2.598 136 I HA 0.045 4.215 4.170 0.000 0.000 0.284 136 I C 1.470 177.635 176.117 0.080 0.000 1.140 136 I CA 0.103 61.450 61.300 0.079 0.000 1.420 136 I CB 0.869 38.916 38.000 0.078 0.000 1.387 136 I HN 0.540 nan 8.210 nan 0.000 0.553 137 V N 1.864 121.836 119.914 0.095 0.000 3.645 137 V HA 0.314 4.434 4.120 0.000 0.000 0.275 137 V C 0.314 176.439 176.094 0.052 0.000 1.356 137 V CA 0.141 62.492 62.300 0.085 0.000 1.051 137 V CB -0.138 31.765 31.823 0.133 0.000 0.828 137 V HN 0.846 nan 8.190 nan 0.000 0.441 138 E N 0.255 120.481 120.200 0.043 0.000 2.321 138 E HA 0.521 4.871 4.350 0.000 0.000 0.278 138 E C 0.356 176.969 176.600 0.021 0.000 0.902 138 E CA -0.159 56.253 56.400 0.020 0.000 0.758 138 E CB 1.564 31.261 29.700 -0.006 0.000 1.213 138 E HN 0.821 nan 8.360 nan 0.000 0.426 139 G N 3.079 111.889 108.800 0.016 0.000 2.147 139 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 139 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 139 G C 0.497 175.411 174.900 0.023 0.000 1.005 139 G CA 0.401 45.508 45.100 0.013 0.000 0.713 139 G HN 0.539 nan 8.290 nan 0.000 0.515 140 L N 0.560 121.806 121.223 0.038 0.000 2.046 140 L HA 0.082 4.422 4.340 0.000 0.000 0.208 140 L C 2.292 179.197 176.870 0.057 0.000 1.077 140 L CA 2.912 57.785 54.840 0.056 0.000 0.747 140 L CB -0.416 41.684 42.059 0.068 0.000 0.896 140 L HN 0.244 nan 8.230 nan 0.000 0.432 141 D N -0.481 119.947 120.400 0.047 0.000 2.104 141 D HA -0.134 4.506 4.640 0.000 0.000 0.194 141 D C 1.044 177.362 176.300 0.030 0.000 0.994 141 D CA 0.919 54.946 54.000 0.045 0.000 0.830 141 D CB -0.164 40.657 40.800 0.036 0.000 0.959 141 D HN 0.447 nan 8.370 nan 0.000 0.452 145 A N 0.646 123.445 122.820 -0.036 0.000 1.902 145 A HA 0.292 4.612 4.320 0.000 0.000 0.217 145 A C 2.358 179.905 177.584 -0.061 0.000 1.181 145 A CA 2.535 54.558 52.037 -0.024 0.000 0.623 145 A CB -0.966 18.035 19.000 0.001 0.000 0.818 145 A HN 1.626 nan 8.150 nan 0.000 0.443 146 A N -1.065 121.703 122.820 -0.086 0.000 1.933 146 A HA -0.152 4.168 4.320 0.000 0.000 0.218 146 A C 2.269 179.773 177.584 -0.133 0.000 1.175 146 A CA 1.654 53.638 52.037 -0.089 0.000 0.628 146 A CB -1.198 17.752 19.000 -0.083 0.000 0.814 146 A HN 0.602 nan 8.150 nan 0.000 0.444 147 C N -0.808 118.323 119.300 -0.282 0.000 2.440 147 C HA -0.078 4.383 4.460 0.000 0.000 0.278 147 C C 2.827 177.678 174.990 -0.231 0.000 1.295 147 C CA 0.969 59.730 59.018 -0.429 0.000 1.738 147 C CB -1.026 26.012 27.740 -1.171 0.000 1.987 147 C HN 0.592 nan 8.230 nan 0.000 0.492 148 Q N 0.633 120.320 119.800 -0.188 0.000 2.124 148 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 148 Q C 1.632 177.733 176.000 0.168 0.000 0.977 148 Q CA 1.814 57.700 55.803 0.139 0.000 0.850 148 Q CB -0.584 28.256 28.738 0.171 0.000 0.901 148 Q HN 0.728 nan 8.270 nan 0.000 0.429 149 D N 0.216 120.645 120.400 0.048 0.000 2.224 149 D HA -0.056 4.584 4.640 0.000 0.000 0.205 149 D C 1.806 178.119 176.300 0.021 0.000 0.965 149 D CA 0.476 54.489 54.000 0.021 0.000 0.852 149 D CB 0.024 40.818 40.800 -0.010 0.000 0.947 149 D HN 0.172 nan 8.370 nan 0.000 0.494 150 I N -0.282 120.316 120.570 0.046 0.000 2.315 150 I HA -0.084 4.086 4.170 0.000 0.000 0.248 150 I C 1.248 177.442 176.117 0.128 0.000 1.117 150 I CA 0.076 61.421 61.300 0.074 0.000 1.404 150 I CB -0.266 37.790 38.000 0.092 0.000 1.071 150 I HN 0.233 nan 8.210 nan 0.000 0.419 154 G N -0.848 107.925 108.800 -0.046 0.000 2.663 154 G HA2 0.411 4.371 3.960 0.000 0.000 0.686 154 G HA3 0.411 4.371 3.960 0.000 0.000 0.686 154 G C 0.477 175.364 174.900 -0.022 0.000 1.288 154 G CA 0.471 45.554 45.100 -0.028 0.000 0.836 154 G HN 1.573 nan 8.290 nan 0.000 0.584 155 A N 0.030 122.832 122.820 -0.029 0.000 2.470 155 A HA 0.500 4.820 4.320 0.000 0.000 0.251 155 A C 1.217 178.745 177.584 -0.092 0.000 1.245 155 A CA 0.343 52.337 52.037 -0.071 0.000 0.932 155 A CB 0.080 19.015 19.000 -0.109 0.000 1.037 155 A HN 0.628 nan 8.150 nan 0.000 0.522 156 R N 1.770 122.233 120.500 -0.061 0.000 2.538 156 R HA 0.063 4.404 4.340 0.000 0.000 0.282 156 R C -0.434 175.827 176.300 -0.064 0.000 1.009 156 R CA 0.398 56.464 56.100 -0.057 0.000 1.063 156 R CB -0.301 29.977 30.300 -0.037 0.000 0.945 156 R HN 0.400 nan 8.270 nan 0.000 0.414 157 D N 0.055 120.414 120.400 -0.068 0.000 3.039 157 D HA -0.204 4.436 4.640 0.000 0.000 0.222 157 D C -0.030 176.225 176.300 -0.075 0.000 1.179 157 D CA 1.310 55.272 54.000 -0.064 0.000 0.880 157 D CB -0.384 40.389 40.800 -0.047 0.000 1.115 157 D HN 0.552 nan 8.370 nan 0.000 0.416 158 E N 0.173 120.314 120.200 -0.099 0.000 2.191 158 E HA 0.525 4.876 4.350 0.000 0.000 0.278 158 E C -0.885 175.638 176.600 -0.129 0.000 0.972 158 E CA -0.223 56.115 56.400 -0.104 0.000 0.804 158 E CB 1.105 30.743 29.700 -0.103 0.000 1.110 158 E HN -0.074 nan 8.360 nan 0.000 0.394 159 T N 4.073 118.563 114.554 -0.107 0.000 2.861 159 T HA 0.426 4.776 4.350 0.000 0.000 0.287 159 T C -1.167 173.475 174.700 -0.096 0.000 1.003 159 T CA -0.643 61.397 62.100 -0.099 0.000 0.977 159 T CB 0.786 69.612 68.868 -0.069 0.000 0.996 159 T HN 0.394 nan 8.240 nan 0.000 0.448 160 L N 3.399 124.572 121.223 -0.084 0.000 2.272 160 L HA 0.649 4.989 4.340 0.000 0.000 0.289 160 L C -0.441 176.378 176.870 -0.084 0.000 1.032 160 L CA 0.251 55.028 54.840 -0.106 0.000 0.810 160 L CB 1.010 43.038 42.059 -0.051 0.000 1.205 160 L HN 0.646 nan 8.230 nan 0.000 0.422 161 T N 5.691 120.129 114.554 -0.193 0.000 2.812 161 T HA 0.528 4.879 4.350 0.000 0.000 0.282 161 T C -0.787 173.757 174.700 -0.259 0.000 0.990 161 T CA -0.044 61.990 62.100 -0.110 0.000 0.960 161 T CB 0.447 69.274 68.868 -0.069 0.000 0.948 161 T HN 0.205 nan 8.240 nan 0.000 0.438 162 F N 2.686 122.644 119.950 0.013 0.000 2.420 162 F HA 0.625 5.153 4.527 0.001 0.000 0.342 162 F C 0.968 176.750 175.800 -0.031 0.000 1.113 162 F CA -0.584 57.432 58.000 0.026 0.000 1.059 162 F CB 1.463 40.507 39.000 0.073 0.000 1.128 162 F HN 0.559 nan 8.300 nan 0.000 0.475 163 S N 2.383 118.146 115.700 0.105 0.000 2.588 163 S HA 0.666 5.136 4.470 0.000 0.000 0.275 163 S C -0.880 173.697 174.600 -0.039 0.000 1.130 163 S CA -1.402 56.791 58.200 -0.012 0.000 0.855 163 S CB 1.658 64.840 63.200 -0.030 0.000 1.116 163 S HN 0.596 nan 8.310 nan 0.000 0.472 164 R N 0.850 121.230 120.500 -0.201 0.000 2.489 164 R HA 0.528 4.868 4.340 0.000 0.000 0.287 164 R C 0.227 176.535 176.300 0.012 0.000 1.053 164 R CA 0.105 56.051 56.100 -0.255 0.000 1.036 164 R CB 0.416 30.345 30.300 -0.619 0.000 0.966 164 R HN 0.803 nan 8.270 nan 0.000 0.432 165 A N 2.664 125.596 122.820 0.187 0.000 2.328 165 A HA 0.443 4.763 4.320 0.000 0.000 0.284 165 A C 0.571 178.278 177.584 0.204 0.000 1.160 165 A CA -0.401 51.744 52.037 0.179 0.000 0.818 165 A CB 0.516 19.646 19.000 0.217 0.000 1.087 165 A HN 0.835 nan 8.150 nan 0.000 0.504 166 E N 0.000 120.273 120.200 0.122 0.000 2.725 166 E HA 0.000 4.350 4.350 0.000 0.000 0.291 166 E CA 0.000 56.467 56.400 0.112 0.000 0.976 166 E CB 0.000 29.738 29.700 0.063 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440