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 3cng_1_A DATA FIRST_RESID 2 DATA SEQUENCE KFCSQCGGEV ILRIPEGDTL PRYICPKCHT IHYQNPKVIV GCIPEWENKV DATA SEQUENCE LLCKRAIAPY RGKWTLPAGF XENNETLVQG AARETLEEAN ARVEIRELYA DATA SEQUENCE VYSLPHISQV YXLFRAKLLD LDFFPGIESL EVRLFGEQEI PWNDIAFRVI DATA SEQUENCE HDPLKRYXEE RHHGQPAFHL GIINKP 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 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.164 176.600 -0.726 0.000 0.988 2 K CA 0.000 56.025 56.287 -0.437 0.000 0.838 2 K CB 0.000 32.327 32.500 -0.288 0.000 1.064 3 F N 0.947 120.767 119.950 -0.216 0.000 2.599 3 F HA 0.384 4.911 4.527 -0.000 0.000 0.311 3 F C -0.014 175.631 175.800 -0.260 0.000 1.076 3 F CA -1.204 56.686 58.000 -0.184 0.000 0.937 3 F CB 1.380 40.304 39.000 -0.128 0.000 1.282 3 F HN -0.081 nan 8.300 nan 0.000 0.460 4 C N 2.013 121.292 119.300 -0.035 0.000 2.576 4 C HA 0.291 4.751 4.460 -0.000 0.000 0.401 4 C C 1.718 176.679 174.990 -0.048 0.000 1.314 4 C CA 0.188 59.107 59.018 -0.164 0.000 1.855 4 C CB -0.611 27.126 27.740 -0.005 0.000 2.537 4 C HN 0.950 nan 8.230 nan 0.000 0.578 5 S N 3.889 119.551 115.700 -0.063 0.000 2.474 5 S HA -0.113 4.357 4.470 -0.000 0.000 0.235 5 S C 1.377 176.012 174.600 0.059 0.000 0.997 5 S CA 0.969 59.178 58.200 0.015 0.000 0.949 5 S CB -0.169 63.054 63.200 0.038 0.000 0.766 5 S HN 0.911 nan 8.310 nan 0.000 0.517 6 Q N 0.433 120.296 119.800 0.105 0.000 2.324 6 Q HA 0.176 4.516 4.340 -0.000 0.000 0.207 6 Q C 2.358 178.387 176.000 0.047 0.000 0.928 6 Q CA 1.383 57.234 55.803 0.079 0.000 0.890 6 Q CB 0.144 28.942 28.738 0.100 0.000 1.001 6 Q HN 0.874 nan 8.270 nan 0.000 0.517 7 C N -3.167 116.161 119.300 0.047 0.000 3.724 7 C HA 0.686 5.146 4.460 -0.000 0.000 0.327 7 C C 1.518 176.521 174.990 0.023 0.000 1.490 7 C CA 0.412 59.446 59.018 0.027 0.000 1.825 7 C CB 0.497 28.249 27.740 0.021 0.000 2.613 7 C HN 0.553 nan 8.230 nan 0.000 0.692 8 G N 0.953 109.773 108.800 0.034 0.000 2.179 8 G HA2 0.017 3.977 3.960 -0.000 0.000 0.260 8 G HA3 0.017 3.977 3.960 -0.000 0.000 0.260 8 G C 0.598 175.584 174.900 0.144 0.000 0.977 8 G CA 0.341 45.466 45.100 0.043 0.000 0.641 8 G HN 1.359 nan 8.290 nan 0.000 0.533 9 G N -0.117 108.748 108.800 0.108 0.000 2.594 9 G HA2 0.461 4.421 3.960 -0.000 0.000 0.243 9 G HA3 0.461 4.421 3.960 -0.000 0.000 0.243 9 G C 0.089 175.060 174.900 0.118 0.000 1.229 9 G CA -0.030 45.133 45.100 0.105 0.000 0.843 9 G HN 0.537 nan 8.290 nan 0.000 0.578 10 E N -0.577 119.629 120.200 0.009 0.000 2.366 10 E HA 0.224 4.574 4.350 -0.000 0.000 0.266 10 E C 0.681 177.170 176.600 -0.186 0.000 1.015 10 E CA -0.308 55.929 56.400 -0.272 0.000 0.906 10 E CB 1.172 30.706 29.700 -0.276 0.000 0.979 10 E HN 0.404 nan 8.360 nan 0.000 0.443 11 V N 1.745 121.519 119.914 -0.234 0.000 2.904 11 V HA 0.611 4.731 4.120 -0.000 0.000 0.305 11 V C 0.144 176.224 176.094 -0.023 0.000 1.067 11 V CA -0.678 61.563 62.300 -0.099 0.000 1.044 11 V CB 0.723 32.473 31.823 -0.122 0.000 1.050 11 V HN 0.603 nan 8.190 nan 0.000 0.475 12 I N 0.345 120.949 120.570 0.056 0.000 2.934 12 I HA 0.632 4.802 4.170 -0.000 0.000 0.306 12 I C -0.848 175.298 176.117 0.047 0.000 1.110 12 I CA -1.121 60.210 61.300 0.052 0.000 1.019 12 I CB 2.226 40.227 38.000 0.001 0.000 1.227 12 I HN 0.551 nan 8.210 nan 0.000 0.434 13 L N 4.519 125.712 121.223 -0.049 0.000 2.276 13 L HA 0.594 4.934 4.340 -0.000 0.000 0.286 13 L C -0.253 176.547 176.870 -0.116 0.000 1.061 13 L CA -0.388 54.333 54.840 -0.200 0.000 0.807 13 L CB 0.628 42.514 42.059 -0.288 0.000 1.177 13 L HN 0.611 nan 8.230 nan 0.000 0.429 14 R N 4.101 124.534 120.500 -0.111 0.000 2.643 14 R HA 0.515 4.855 4.340 -0.000 0.000 0.269 14 R C -1.157 175.105 176.300 -0.064 0.000 1.037 14 R CA -0.721 55.340 56.100 -0.065 0.000 0.894 14 R CB 2.059 32.339 30.300 -0.033 0.000 1.238 14 R HN 0.503 nan 8.270 nan 0.000 0.459 15 I N 3.658 124.202 120.570 -0.042 0.000 2.312 15 I HA 0.252 4.422 4.170 -0.000 0.000 0.291 15 I C -1.784 174.325 176.117 -0.013 0.000 1.031 15 I CA -1.850 59.433 61.300 -0.029 0.000 1.293 15 I CB 1.124 39.111 38.000 -0.021 0.000 1.403 15 I HN 0.122 nan 8.210 nan 0.000 0.484 16 P HA 0.013 nan 4.420 nan 0.000 0.269 16 P C -0.346 176.960 177.300 0.011 0.000 1.215 16 P CA -0.342 62.763 63.100 0.008 0.000 0.780 16 P CB 0.482 32.197 31.700 0.026 0.000 0.898 17 E N 1.473 121.679 120.200 0.010 0.000 2.465 17 E HA 0.235 4.585 4.350 -0.000 0.000 0.260 17 E C 1.312 177.920 176.600 0.013 0.000 0.980 17 E CA 1.529 57.934 56.400 0.009 0.000 0.927 17 E CB -0.691 29.014 29.700 0.007 0.000 0.934 17 E HN 0.695 nan 8.360 nan 0.000 0.459 18 G N 3.860 112.666 108.800 0.010 0.000 2.241 18 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.244 18 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.244 18 G C 0.011 174.920 174.900 0.014 0.000 0.998 18 G CA 0.208 45.315 45.100 0.012 0.000 0.621 18 G HN 0.620 nan 8.290 nan 0.000 0.519 19 D N -0.657 119.753 120.400 0.017 0.000 2.437 19 D HA 0.651 5.291 4.640 -0.000 0.000 0.259 19 D C 1.674 177.980 176.300 0.010 0.000 1.118 19 D CA 0.604 54.615 54.000 0.019 0.000 1.017 19 D CB 1.090 41.907 40.800 0.029 0.000 1.120 19 D HN 0.338 nan 8.370 nan 0.000 0.541 20 T N -3.198 111.362 114.554 0.010 0.000 2.964 20 T HA 0.263 4.613 4.350 -0.000 0.000 0.250 20 T C 0.748 175.446 174.700 -0.002 0.000 0.982 20 T CA -0.161 61.941 62.100 0.003 0.000 0.959 20 T CB -0.060 68.811 68.868 0.005 0.000 1.141 20 T HN 0.132 nan 8.240 nan 0.000 0.494 21 L N 3.438 124.662 121.223 0.001 0.000 2.325 21 L HA 0.535 4.875 4.340 -0.000 0.000 0.279 21 L C -2.360 174.495 176.870 -0.026 0.000 1.054 21 L CA -2.644 52.191 54.840 -0.009 0.000 0.804 21 L CB 0.945 43.006 42.059 0.004 0.000 1.200 21 L HN 0.014 nan 8.230 nan 0.000 0.436 22 P HA 0.207 nan 4.420 nan 0.000 0.271 22 P C -1.077 176.141 177.300 -0.136 0.000 1.218 22 P CA -0.402 62.636 63.100 -0.103 0.000 0.780 22 P CB 0.944 32.559 31.700 -0.141 0.000 0.901 23 R N 1.417 121.825 120.500 -0.154 0.000 2.854 23 R HA 0.418 4.758 4.340 -0.000 0.000 0.271 23 R C -0.370 175.791 176.300 -0.233 0.000 0.996 23 R CA -1.046 54.949 56.100 -0.175 0.000 0.961 23 R CB 0.244 30.457 30.300 -0.146 0.000 1.182 23 R HN 0.433 nan 8.270 nan 0.000 0.479 24 Y N 1.602 121.872 120.300 -0.050 0.000 2.402 24 Y HA 0.237 4.787 4.550 -0.000 0.000 0.333 24 Y C 0.876 176.773 175.900 -0.006 0.000 1.076 24 Y CA -0.205 57.876 58.100 -0.032 0.000 1.299 24 Y CB 0.313 38.755 38.460 -0.031 0.000 1.197 24 Y HN 0.440 nan 8.280 nan 0.000 0.517 25 I N 0.700 121.364 120.570 0.157 0.000 2.730 25 I HA 0.580 4.750 4.170 -0.000 0.000 0.298 25 I C -1.231 174.960 176.117 0.123 0.000 1.089 25 I CA -1.282 60.091 61.300 0.121 0.000 1.041 25 I CB 1.677 39.698 38.000 0.036 0.000 1.235 25 I HN 0.546 nan 8.210 nan 0.000 0.423 26 C N 6.872 126.248 119.300 0.127 0.000 2.255 26 C HA 0.626 5.086 4.460 -0.000 0.000 0.326 26 C C -1.380 173.572 174.990 -0.063 0.000 1.258 26 C CA -1.418 57.626 59.018 0.044 0.000 1.676 26 C CB 0.525 28.325 27.740 0.099 0.000 2.314 26 C HN 0.818 nan 8.230 nan 0.000 0.509 27 P HA -0.038 nan 4.420 nan 0.000 0.229 27 P C 1.301 178.314 177.300 -0.479 0.000 1.160 27 P CA 1.011 64.015 63.100 -0.160 0.000 0.777 27 P CB 0.050 31.730 31.700 -0.032 0.000 0.814 28 K N 0.065 120.273 120.400 -0.320 0.000 2.067 28 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 28 K C 1.574 177.952 176.600 -0.370 0.000 1.048 28 K CA 1.697 57.818 56.287 -0.276 0.000 0.954 28 K CB -0.222 32.217 32.500 -0.102 0.000 0.737 28 K HN 0.240 nan 8.250 nan 0.000 0.444 29 C N -1.291 117.844 119.300 -0.275 0.000 3.038 29 C HA 0.377 4.837 4.460 -0.000 0.000 0.279 29 C C -0.165 174.778 174.990 -0.078 0.000 1.276 29 C CA -0.366 58.570 59.018 -0.137 0.000 1.697 29 C CB -1.318 26.410 27.740 -0.020 0.000 2.032 29 C HN 0.648 nan 8.230 nan 0.000 0.636 30 H N 1.927 121.012 119.070 0.026 0.000 2.882 30 H HA -0.107 4.449 4.556 0.000 0.000 0.314 30 H C 0.218 175.542 175.328 -0.006 0.000 1.270 30 H CA 1.077 57.132 56.048 0.012 0.000 1.165 30 H CB -1.988 27.779 29.762 0.009 0.000 1.436 30 H HN 0.841 nan 8.280 nan 0.000 0.431 31 T N -1.929 112.645 114.554 0.034 0.000 2.916 31 T HA 0.746 5.096 4.350 -0.000 0.000 0.292 31 T C 0.170 174.802 174.700 -0.115 0.000 1.055 31 T CA -1.113 60.955 62.100 -0.054 0.000 1.009 31 T CB 2.476 71.268 68.868 -0.127 0.000 1.118 31 T HN 0.251 nan 8.240 nan 0.000 0.497 32 I N 2.016 122.454 120.570 -0.220 0.000 2.392 32 I HA 0.331 4.501 4.170 -0.000 0.000 0.295 32 I C 0.127 175.919 176.117 -0.542 0.000 0.985 32 I CA -1.024 60.078 61.300 -0.330 0.000 1.221 32 I CB 1.073 38.801 38.000 -0.455 0.000 1.366 32 I HN 0.586 nan 8.210 nan 0.000 0.467 33 H N 6.098 125.010 119.070 -0.263 0.000 2.623 33 H HA 0.277 4.833 4.556 0.000 0.000 0.299 33 H C -1.177 174.044 175.328 -0.179 0.000 1.052 33 H CA -0.462 55.499 56.048 -0.145 0.000 1.231 33 H CB 0.777 30.527 29.762 -0.021 0.000 1.389 33 H HN 0.380 nan 8.280 nan 0.000 0.469 34 Y N 1.848 122.217 120.300 0.115 0.000 2.316 34 Y HA 0.125 4.675 4.550 -0.000 0.000 0.331 34 Y C 0.878 176.840 175.900 0.103 0.000 1.083 34 Y CA -0.177 57.978 58.100 0.092 0.000 1.206 34 Y CB 0.964 39.450 38.460 0.043 0.000 1.195 34 Y HN 0.444 nan 8.280 nan 0.000 0.497 35 Q N 2.699 122.649 119.800 0.249 0.000 2.274 35 Q HA 0.454 4.794 4.340 -0.000 0.000 0.260 35 Q C -1.011 175.074 176.000 0.141 0.000 0.974 35 Q CA -0.781 55.124 55.803 0.171 0.000 0.876 35 Q CB 1.677 30.511 28.738 0.159 0.000 1.297 35 Q HN 0.714 nan 8.270 nan 0.000 0.446 36 N N 1.457 120.217 118.700 0.100 0.000 2.262 36 N HA 0.484 5.224 4.740 -0.000 0.000 0.295 36 N C -2.587 172.960 175.510 0.061 0.000 1.161 36 N CA -1.478 51.617 53.050 0.076 0.000 0.767 36 N CB 1.592 40.116 38.487 0.063 0.000 1.499 36 N HN 0.369 nan 8.380 nan 0.000 0.476 37 P HA 0.127 nan 4.420 nan 0.000 0.270 37 P C -1.226 176.114 177.300 0.066 0.000 1.223 37 P CA 0.096 63.232 63.100 0.059 0.000 0.785 37 P CB 0.763 32.495 31.700 0.054 0.000 0.923 38 K N 0.419 120.875 120.400 0.093 0.000 2.270 38 K HA 0.480 4.800 4.320 -0.000 0.000 0.255 38 K C -0.752 175.921 176.600 0.121 0.000 0.936 38 K CA -1.018 55.351 56.287 0.137 0.000 0.809 38 K CB 1.971 34.609 32.500 0.231 0.000 1.131 38 K HN 0.122 nan 8.250 nan 0.000 0.427 39 V N 4.077 124.050 119.914 0.097 0.000 2.567 39 V HA 0.388 4.508 4.120 -0.000 0.000 0.289 39 V C 0.089 176.134 176.094 -0.082 0.000 1.049 39 V CA -0.594 61.711 62.300 0.009 0.000 0.969 39 V CB 1.037 32.874 31.823 0.024 0.000 0.995 39 V HN 0.630 nan 8.190 nan 0.000 0.471 40 I N 4.139 124.511 120.570 -0.330 0.000 2.418 40 I HA 0.454 4.624 4.170 -0.000 0.000 0.287 40 I C -0.650 175.232 176.117 -0.391 0.000 1.008 40 I CA -0.601 60.344 61.300 -0.590 0.000 1.104 40 I CB 1.966 39.193 38.000 -1.288 0.000 1.264 40 I HN 0.384 nan 8.210 nan 0.000 0.438 41 V N 6.165 125.964 119.914 -0.190 0.000 2.581 41 V HA 0.980 5.100 4.120 -0.000 0.000 0.303 41 V C 0.023 176.116 176.094 -0.002 0.000 1.041 41 V CA 0.135 62.426 62.300 -0.015 0.000 0.907 41 V CB 1.683 33.550 31.823 0.073 0.000 0.994 41 V HN 0.914 nan 8.190 nan 0.000 0.442 42 G N 3.612 112.472 108.800 0.100 0.000 2.619 42 G HA2 0.707 4.667 3.960 -0.000 0.000 0.305 42 G HA3 0.707 4.667 3.960 -0.000 0.000 0.305 42 G C -0.968 174.032 174.900 0.165 0.000 1.330 42 G CA -0.014 45.144 45.100 0.097 0.000 0.789 42 G HN 1.632 nan 8.290 nan 0.000 0.487 43 C N -1.642 117.719 119.300 0.102 0.000 3.332 43 C HA 0.801 5.261 4.460 -0.000 0.000 0.329 43 C C -0.771 174.227 174.990 0.013 0.000 1.434 43 C CA -1.101 57.975 59.018 0.097 0.000 1.314 43 C CB 0.641 28.444 27.740 0.106 0.000 1.664 43 C HN 0.796 nan 8.230 nan 0.000 0.457 44 I N 1.871 122.418 120.570 -0.038 0.000 2.442 44 I HA 0.330 4.500 4.170 -0.000 0.000 0.279 44 I C -2.465 173.609 176.117 -0.072 0.000 1.081 44 I CA -1.626 59.600 61.300 -0.124 0.000 1.197 44 I CB 0.846 38.625 38.000 -0.368 0.000 1.394 44 I HN 0.417 nan 8.210 nan 0.000 0.488 45 P HA 0.157 nan 4.420 nan 0.000 0.276 45 P C -0.862 176.454 177.300 0.027 0.000 1.264 45 P CA -0.048 63.041 63.100 -0.019 0.000 0.769 45 P CB 0.442 32.095 31.700 -0.078 0.000 0.840 46 E N 2.831 123.078 120.200 0.078 0.000 2.179 46 E HA 0.399 4.749 4.350 -0.000 0.000 0.275 46 E C -1.096 175.636 176.600 0.220 0.000 0.945 46 E CA -0.625 55.850 56.400 0.125 0.000 0.792 46 E CB 1.960 31.721 29.700 0.101 0.000 1.125 46 E HN 0.500 nan 8.360 nan 0.000 0.397 47 W N 4.315 125.630 121.300 0.025 0.000 2.756 47 W HA 0.148 4.808 4.660 -0.000 0.000 0.333 47 W C -0.056 176.484 176.519 0.034 0.000 1.025 47 W CA -0.363 57.005 57.345 0.038 0.000 1.246 47 W CB 0.652 30.151 29.460 0.066 0.000 1.358 47 W HN 0.813 nan 8.180 nan 0.000 0.444 48 E N 1.461 121.462 120.200 -0.331 0.000 3.289 48 E HA -0.411 3.939 4.350 -0.000 0.000 0.386 48 E C 1.281 177.855 176.600 -0.042 0.000 1.526 48 E CA 2.233 58.514 56.400 -0.198 0.000 1.519 48 E CB -1.149 28.462 29.700 -0.148 0.000 1.657 48 E HN 0.638 nan 8.360 nan 0.000 0.479 49 N N 2.555 121.262 118.700 0.012 0.000 2.463 49 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 49 N C 0.091 175.640 175.510 0.065 0.000 1.078 49 N CA 0.878 53.944 53.050 0.026 0.000 0.902 49 N CB 0.184 38.687 38.487 0.028 0.000 0.970 49 N HN 0.192 nan 8.380 nan 0.000 0.451 50 K N 0.603 121.072 120.400 0.116 0.000 2.185 50 K HA 0.541 4.861 4.320 -0.000 0.000 0.240 50 K C -0.370 176.313 176.600 0.138 0.000 0.983 50 K CA -0.992 55.374 56.287 0.131 0.000 0.873 50 K CB 2.722 35.311 32.500 0.148 0.000 1.118 50 K HN -0.041 nan 8.250 nan 0.000 0.441 51 V N -1.093 118.890 119.914 0.115 0.000 2.823 51 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 51 V C -0.713 175.429 176.094 0.080 0.000 1.072 51 V CA -1.192 61.156 62.300 0.080 0.000 0.937 51 V CB 1.544 33.392 31.823 0.042 0.000 1.013 51 V HN 0.730 nan 8.190 nan 0.000 0.430 52 L N 4.547 125.773 121.223 0.004 0.000 2.290 52 L HA 0.606 4.946 4.340 -0.000 0.000 0.284 52 L C -0.903 175.991 176.870 0.039 0.000 1.078 52 L CA -0.209 54.603 54.840 -0.047 0.000 0.815 52 L CB 0.578 42.459 42.059 -0.297 0.000 1.162 52 L HN 0.709 nan 8.230 nan 0.000 0.435 53 L N 4.434 125.776 121.223 0.197 0.000 2.341 53 L HA 0.577 4.917 4.340 -0.000 0.000 0.267 53 L C -0.993 176.180 176.870 0.505 0.000 1.009 53 L CA -0.836 54.169 54.840 0.276 0.000 0.819 53 L CB 2.208 44.352 42.059 0.142 0.000 1.323 53 L HN 0.616 nan 8.230 nan 0.000 0.425 54 C N 1.062 120.605 119.300 0.405 0.000 2.455 54 C HA 0.400 4.860 4.460 -0.000 0.000 0.320 54 C C 0.094 175.018 174.990 -0.109 0.000 1.226 54 C CA -1.031 58.108 59.018 0.201 0.000 1.569 54 C CB 1.596 29.372 27.740 0.060 0.000 2.200 54 C HN 0.649 nan 8.230 nan 0.000 0.491 55 K N 2.270 122.297 120.400 -0.622 0.000 2.227 55 K HA 0.358 4.678 4.320 -0.000 0.000 0.280 55 K C -0.116 176.217 176.600 -0.446 0.000 1.041 55 K CA -0.276 55.407 56.287 -1.006 0.000 0.905 55 K CB 0.524 32.174 32.500 -1.417 0.000 1.068 55 K HN 0.685 nan 8.250 nan 0.000 0.470 56 R N 2.344 122.634 120.500 -0.351 0.000 2.347 56 R HA 0.100 4.440 4.340 -0.000 0.000 0.304 56 R C 0.582 176.802 176.300 -0.134 0.000 1.072 56 R CA -0.005 55.992 56.100 -0.172 0.000 0.980 56 R CB 1.070 31.297 30.300 -0.122 0.000 0.986 56 R HN 0.760 nan 8.270 nan 0.000 0.448 57 A N 4.451 127.224 122.820 -0.078 0.000 2.081 57 A HA 0.147 4.467 4.320 -0.000 0.000 0.214 57 A C 0.648 178.216 177.584 -0.027 0.000 1.158 57 A CA 0.614 52.620 52.037 -0.052 0.000 0.724 57 A CB 0.310 19.290 19.000 -0.033 0.000 0.826 57 A HN 0.568 nan 8.150 nan 0.000 0.463 58 I N 0.065 120.629 120.570 -0.009 0.000 2.436 58 I HA 0.487 4.657 4.170 -0.000 0.000 0.289 58 I C 0.456 176.589 176.117 0.027 0.000 1.010 58 I CA -0.637 60.671 61.300 0.012 0.000 1.098 58 I CB 1.912 39.929 38.000 0.028 0.000 1.266 58 I HN 0.171 nan 8.210 nan 0.000 0.434 59 A N 8.170 130.997 122.820 0.011 0.000 2.507 59 A HA 0.400 4.720 4.320 -0.000 0.000 0.235 59 A C -2.132 175.483 177.584 0.052 0.000 1.070 59 A CA -0.577 51.459 52.037 -0.001 0.000 0.768 59 A CB -0.659 18.320 19.000 -0.036 0.000 1.011 59 A HN 0.511 nan 8.150 nan 0.000 0.502 60 P HA 0.297 nan 4.420 nan 0.000 0.276 60 P C -0.928 176.357 177.300 -0.023 0.000 1.244 60 P CA -0.068 62.982 63.100 -0.083 0.000 0.801 60 P CB 0.057 31.714 31.700 -0.072 0.000 1.006 61 Y N -2.001 118.296 120.300 -0.006 0.000 3.234 61 Y HA -0.276 4.274 4.550 -0.000 0.000 0.207 61 Y C 1.049 176.878 175.900 -0.119 0.000 1.316 61 Y CA 0.315 58.361 58.100 -0.091 0.000 1.309 61 Y CB -2.117 36.219 38.460 -0.207 0.000 1.408 61 Y HN 0.453 nan 8.280 nan 0.000 0.544 62 R N 0.143 120.638 120.500 -0.007 0.000 2.594 62 R HA 0.572 4.912 4.340 -0.000 0.000 0.272 62 R C 1.346 177.609 176.300 -0.063 0.000 1.074 62 R CA 0.206 56.279 56.100 -0.045 0.000 1.105 62 R CB 0.886 31.160 30.300 -0.042 0.000 1.008 62 R HN 0.664 nan 8.270 nan 0.000 0.472 63 G N 0.390 109.112 108.800 -0.129 0.000 2.199 63 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.254 63 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.254 63 G C -0.320 174.442 174.900 -0.230 0.000 0.982 63 G CA 0.536 45.541 45.100 -0.158 0.000 0.632 63 G HN 0.576 nan 8.290 nan 0.000 0.529 64 K N -0.623 119.639 120.400 -0.230 0.000 2.156 64 K HA 0.657 4.977 4.320 -0.000 0.000 0.250 64 K C -0.447 175.943 176.600 -0.349 0.000 0.955 64 K CA -0.750 55.408 56.287 -0.215 0.000 0.855 64 K CB 0.686 33.105 32.500 -0.136 0.000 1.101 64 K HN 0.222 nan 8.250 nan 0.000 0.434 65 W N 0.469 121.676 121.300 -0.154 0.000 2.376 65 W HA 0.505 5.165 4.660 -0.000 0.000 0.322 65 W C 0.560 176.967 176.519 -0.187 0.000 1.160 65 W CA -0.076 57.169 57.345 -0.166 0.000 1.218 65 W CB 1.606 30.921 29.460 -0.241 0.000 1.205 65 W HN 0.349 nan 8.180 nan 0.000 0.559 66 T N 2.143 116.762 114.554 0.108 0.000 2.787 66 T HA 0.601 4.951 4.350 -0.000 0.000 0.297 66 T C -1.209 173.546 174.700 0.091 0.000 1.221 66 T CA -0.713 61.423 62.100 0.060 0.000 1.006 66 T CB 0.619 69.508 68.868 0.034 0.000 1.328 66 T HN 0.277 nan 8.240 nan 0.000 0.509 67 L N 2.784 124.055 121.223 0.080 0.000 2.360 67 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 67 L C -1.949 174.960 176.870 0.064 0.000 1.057 67 L CA -2.368 52.508 54.840 0.059 0.000 0.803 67 L CB 1.536 43.623 42.059 0.047 0.000 1.207 67 L HN 0.521 nan 8.230 nan 0.000 0.445 68 P HA 0.230 nan 4.420 nan 0.000 0.267 68 P C -1.218 176.102 177.300 0.033 0.000 1.205 68 P CA 0.009 63.121 63.100 0.021 0.000 0.765 68 P CB 0.910 32.601 31.700 -0.015 0.000 0.828 69 A N 2.260 125.095 122.820 0.024 0.000 2.590 69 A HA 0.767 5.087 4.320 -0.000 0.000 0.296 69 A C -0.724 176.821 177.584 -0.065 0.000 1.050 69 A CA 0.014 52.048 52.037 -0.005 0.000 0.697 69 A CB 1.259 20.294 19.000 0.059 0.000 1.277 69 A HN 0.740 nan 8.150 nan 0.000 0.411 70 G N -0.266 108.441 108.800 -0.155 0.000 2.451 70 G HA2 0.627 4.587 3.960 -0.000 0.000 0.292 70 G HA3 0.627 4.587 3.960 -0.000 0.000 0.292 70 G C -0.917 173.838 174.900 -0.242 0.000 1.427 70 G CA -0.696 44.288 45.100 -0.194 0.000 0.792 70 G HN 0.736 nan 8.290 nan 0.000 0.498 74 N N 0.654 119.361 118.700 0.012 0.000 2.381 74 N HA 0.072 4.812 4.740 -0.000 0.000 0.241 74 N C -0.103 175.411 175.510 0.006 0.000 1.279 74 N CA 0.522 53.577 53.050 0.009 0.000 0.896 74 N CB -0.111 38.378 38.487 0.004 0.000 1.118 74 N HN 0.594 nan 8.380 nan 0.000 0.438 75 N N -1.417 117.286 118.700 0.005 0.000 2.725 75 N HA -0.266 4.474 4.740 -0.000 0.000 0.249 75 N C -1.131 174.379 175.510 0.000 0.000 1.103 75 N CA 0.822 53.873 53.050 0.002 0.000 0.707 75 N CB -1.045 37.442 38.487 0.001 0.000 1.043 75 N HN 0.757 nan 8.380 nan 0.000 0.553 76 E N -1.356 118.845 120.200 0.002 0.000 2.367 76 E HA 0.506 4.856 4.350 -0.000 0.000 0.273 76 E C -0.206 176.392 176.600 -0.003 0.000 0.903 76 E CA -0.884 55.514 56.400 -0.004 0.000 0.764 76 E CB 1.500 31.197 29.700 -0.005 0.000 1.252 76 E HN 0.111 nan 8.360 nan 0.000 0.446 77 T N -0.251 114.294 114.554 -0.014 0.000 2.849 77 T HA 0.217 4.567 4.350 -0.000 0.000 0.284 77 T C 1.407 176.096 174.700 -0.019 0.000 1.004 77 T CA -0.665 61.426 62.100 -0.014 0.000 1.021 77 T CB 0.589 69.439 68.868 -0.029 0.000 1.013 77 T HN 0.558 nan 8.240 nan 0.000 0.527 78 L N 1.218 122.444 121.223 0.005 0.000 1.989 78 L HA -0.124 4.216 4.340 -0.000 0.000 0.211 78 L C 3.018 179.795 176.870 -0.155 0.000 1.071 78 L CA 1.180 56.041 54.840 0.035 0.000 0.749 78 L CB -0.870 41.316 42.059 0.212 0.000 0.890 78 L HN 0.594 nan 8.230 nan 0.000 0.431 79 V N -0.489 119.245 119.914 -0.300 0.000 2.324 79 V HA -0.365 3.755 4.120 -0.000 0.000 0.250 79 V C 2.500 178.443 176.094 -0.251 0.000 1.060 79 V CA 1.934 63.963 62.300 -0.452 0.000 1.042 79 V CB -0.629 30.986 31.823 -0.346 0.000 0.650 79 V HN 0.516 nan 8.190 nan 0.000 0.450 80 Q N -0.164 119.551 119.800 -0.141 0.000 2.050 80 Q HA -0.141 4.199 4.340 -0.000 0.000 0.202 80 Q C 2.444 178.402 176.000 -0.069 0.000 0.980 80 Q CA 1.707 57.458 55.803 -0.086 0.000 0.840 80 Q CB -0.659 28.047 28.738 -0.053 0.000 0.898 80 Q HN 0.726 nan 8.270 nan 0.000 0.424 81 G N 1.005 109.772 108.800 -0.056 0.000 2.491 81 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.218 81 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.218 81 G C 1.510 176.388 174.900 -0.036 0.000 1.180 81 G CA 1.202 46.285 45.100 -0.028 0.000 0.774 81 G HN 0.450 nan 8.290 nan 0.000 0.562 82 A N 1.067 123.846 122.820 -0.068 0.000 1.883 82 A HA 0.211 4.531 4.320 -0.000 0.000 0.217 82 A C 2.845 180.393 177.584 -0.060 0.000 1.186 82 A CA 2.599 54.606 52.037 -0.051 0.000 0.624 82 A CB -0.874 18.054 19.000 -0.121 0.000 0.822 82 A HN 0.931 nan 8.150 nan 0.000 0.444 83 A N -0.602 122.165 122.820 -0.090 0.000 1.930 83 A HA -0.124 4.196 4.320 -0.000 0.000 0.217 83 A C 2.262 179.817 177.584 -0.048 0.000 1.175 83 A CA 1.637 53.633 52.037 -0.067 0.000 0.627 83 A CB -0.482 18.474 19.000 -0.073 0.000 0.815 83 A HN 0.563 nan 8.150 nan 0.000 0.443 84 R N -0.386 120.089 120.500 -0.042 0.000 2.073 84 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 84 R C 1.904 178.190 176.300 -0.023 0.000 1.134 84 R CA 1.592 57.675 56.100 -0.028 0.000 0.952 84 R CB -0.254 30.034 30.300 -0.020 0.000 0.850 84 R HN 0.444 nan 8.270 nan 0.000 0.433 85 E N -0.135 120.053 120.200 -0.020 0.000 2.118 85 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 85 E C 1.895 178.480 176.600 -0.025 0.000 0.992 85 E CA 1.834 58.225 56.400 -0.015 0.000 0.804 85 E CB -0.408 29.285 29.700 -0.013 0.000 0.741 85 E HN 0.443 nan 8.360 nan 0.000 0.458 86 T N 0.425 114.958 114.554 -0.035 0.000 2.857 86 T HA -0.118 4.232 4.350 -0.000 0.000 0.266 86 T C 1.951 176.608 174.700 -0.072 0.000 1.048 86 T CA 0.784 62.851 62.100 -0.054 0.000 1.139 86 T CB -0.095 68.737 68.868 -0.060 0.000 0.874 86 T HN 0.039 nan 8.240 nan 0.000 0.455 87 L N 0.972 122.158 121.223 -0.061 0.000 2.046 87 L HA 0.094 4.434 4.340 -0.000 0.000 0.208 87 L C 2.458 179.282 176.870 -0.077 0.000 1.077 87 L CA 1.940 56.737 54.840 -0.072 0.000 0.747 87 L CB -0.640 41.390 42.059 -0.049 0.000 0.896 87 L HN 0.362 nan 8.230 nan 0.000 0.432 88 E N -0.741 119.431 120.200 -0.048 0.000 2.047 88 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 88 E C 1.975 178.554 176.600 -0.035 0.000 0.987 88 E CA 1.441 57.822 56.400 -0.032 0.000 0.799 88 E CB -0.071 29.623 29.700 -0.010 0.000 0.752 88 E HN 0.617 nan 8.360 nan 0.000 0.449 89 E N -0.054 120.125 120.200 -0.035 0.000 2.112 89 E HA -0.060 4.290 4.350 -0.000 0.000 0.190 89 E C 1.416 177.989 176.600 -0.045 0.000 0.979 89 E CA 1.004 57.389 56.400 -0.026 0.000 0.814 89 E CB 0.212 29.904 29.700 -0.013 0.000 0.762 89 E HN 0.158 nan 8.360 nan 0.000 0.460 90 A N 0.488 123.256 122.820 -0.086 0.000 2.551 90 A HA 0.115 4.435 4.320 -0.000 0.000 0.252 90 A C 0.295 177.756 177.584 -0.204 0.000 1.199 90 A CA -0.385 51.589 52.037 -0.105 0.000 0.972 90 A CB 0.250 19.166 19.000 -0.140 0.000 1.153 90 A HN 0.087 nan 8.150 nan 0.000 0.559 91 N N -0.484 118.050 118.700 -0.276 0.000 2.721 91 N HA -0.187 4.553 4.740 -0.000 0.000 0.249 91 N C 0.106 175.469 175.510 -0.246 0.000 1.072 91 N CA 0.944 53.742 53.050 -0.420 0.000 0.710 91 N CB -1.125 36.655 38.487 -1.178 0.000 0.993 91 N HN 0.838 nan 8.380 nan 0.000 0.547 92 A N 0.543 123.281 122.820 -0.136 0.000 2.330 92 A HA 0.671 4.991 4.320 -0.000 0.000 0.327 92 A C 0.279 177.831 177.584 -0.055 0.000 1.155 92 A CA -0.588 51.406 52.037 -0.071 0.000 0.803 92 A CB 1.121 20.002 19.000 -0.199 0.000 1.208 92 A HN 0.249 nan 8.150 nan 0.000 0.477 93 R N 0.591 121.087 120.500 -0.007 0.000 2.254 93 R HA 0.519 4.859 4.340 -0.000 0.000 0.318 93 R C -0.338 175.972 176.300 0.017 0.000 1.031 93 R CA -0.249 55.854 56.100 0.005 0.000 0.905 93 R CB 1.386 31.702 30.300 0.026 0.000 1.050 93 R HN 0.666 nan 8.270 nan 0.000 0.456 94 V N -1.002 118.914 119.914 0.002 0.000 3.001 94 V HA 0.521 4.641 4.120 -0.000 0.000 0.314 94 V C -0.506 175.592 176.094 0.007 0.000 1.099 94 V CA -1.024 61.283 62.300 0.013 0.000 0.989 94 V CB 2.014 33.833 31.823 -0.007 0.000 1.040 94 V HN 0.795 nan 8.190 nan 0.000 0.434 95 E N 2.799 123.011 120.200 0.020 0.000 2.133 95 E HA 0.400 4.750 4.350 -0.000 0.000 0.274 95 E C -0.962 175.636 176.600 -0.004 0.000 0.930 95 E CA -0.850 55.553 56.400 0.004 0.000 0.770 95 E CB 1.365 31.076 29.700 0.018 0.000 1.104 95 E HN 0.676 nan 8.360 nan 0.000 0.403 96 I N 4.768 125.310 120.570 -0.046 0.000 2.556 96 I HA 0.131 4.301 4.170 -0.000 0.000 0.284 96 I C 1.073 177.179 176.117 -0.018 0.000 1.114 96 I CA 0.411 61.667 61.300 -0.073 0.000 1.418 96 I CB 0.554 38.406 38.000 -0.246 0.000 1.394 96 I HN 0.712 nan 8.210 nan 0.000 0.552 97 R N 3.545 124.086 120.500 0.067 0.000 3.006 97 R HA 0.385 4.725 4.340 -0.000 0.000 0.150 97 R C -0.409 176.026 176.300 0.225 0.000 1.285 97 R CA -0.818 55.349 56.100 0.111 0.000 0.813 97 R CB 0.188 30.548 30.300 0.100 0.000 1.582 97 R HN 0.427 nan 8.270 nan 0.000 0.441 98 E N 1.437 121.768 120.200 0.217 0.000 2.373 98 E HA 0.068 4.418 4.350 -0.000 0.000 0.267 98 E C -0.830 175.946 176.600 0.293 0.000 1.032 98 E CA -0.294 56.245 56.400 0.233 0.000 0.889 98 E CB 0.431 30.242 29.700 0.185 0.000 0.984 98 E HN 0.119 nan 8.360 nan 0.000 0.425 99 L N 3.646 124.965 121.223 0.160 0.000 2.490 99 L HA -0.063 4.277 4.340 -0.000 0.000 0.274 99 L C -0.166 176.766 176.870 0.104 0.000 1.201 99 L CA 0.840 55.551 54.840 -0.215 0.000 0.869 99 L CB 0.165 41.957 42.059 -0.445 0.000 1.123 99 L HN 0.673 nan 8.230 nan 0.000 0.484 100 Y N 4.666 124.965 120.300 -0.001 0.000 2.594 100 Y HA 0.626 5.176 4.550 0.000 0.000 0.283 100 Y C 0.252 176.194 175.900 0.070 0.000 1.140 100 Y CA 0.363 58.546 58.100 0.138 0.000 1.261 100 Y CB 0.334 38.837 38.460 0.070 0.000 1.358 100 Y HN 0.631 nan 8.280 nan 0.000 0.513 101 A N 0.482 123.131 122.820 -0.286 0.000 2.422 101 A HA 0.697 5.017 4.320 -0.000 0.000 0.302 101 A C -1.981 175.544 177.584 -0.099 0.000 1.041 101 A CA -0.498 51.248 52.037 -0.484 0.000 0.708 101 A CB 1.458 20.282 19.000 -0.292 0.000 1.257 101 A HN -0.032 nan 8.150 nan 0.000 0.414 102 V N 3.098 122.943 119.914 -0.115 0.000 2.409 102 V HA 0.382 4.502 4.120 -0.000 0.000 0.290 102 V C -1.354 174.732 176.094 -0.015 0.000 1.017 102 V CA -0.234 62.088 62.300 0.035 0.000 0.841 102 V CB 0.681 32.568 31.823 0.106 0.000 1.003 102 V HN 0.813 nan 8.190 nan 0.000 0.426 103 Y N 1.890 122.175 120.300 -0.024 0.000 2.377 103 Y HA 0.499 5.049 4.550 0.000 0.000 0.339 103 Y C 0.817 176.743 175.900 0.043 0.000 1.011 103 Y CA -0.426 57.669 58.100 -0.008 0.000 1.093 103 Y CB 2.258 40.702 38.460 -0.026 0.000 1.201 103 Y HN 0.528 nan 8.280 nan 0.000 0.455 104 S N 4.015 119.786 115.700 0.118 0.000 2.499 104 S HA 0.439 4.909 4.470 -0.000 0.000 0.279 104 S C -0.785 173.902 174.600 0.145 0.000 1.219 104 S CA -0.590 57.677 58.200 0.112 0.000 1.062 104 S CB 0.476 63.711 63.200 0.059 0.000 0.978 104 S HN 0.391 nan 8.310 nan 0.000 0.489 105 L N 5.600 126.895 121.223 0.119 0.000 2.506 105 L HA 0.346 4.686 4.340 -0.000 0.000 0.247 105 L C -1.620 175.255 176.870 0.008 0.000 1.141 105 L CA -1.539 53.352 54.840 0.085 0.000 0.973 105 L CB 0.917 42.952 42.059 -0.041 0.000 1.319 105 L HN 0.384 nan 8.230 nan 0.000 0.455 106 P HA -0.195 nan 4.420 nan 0.000 0.217 106 P C 1.400 178.754 177.300 0.091 0.000 1.150 106 P CA 1.446 64.606 63.100 0.101 0.000 0.832 106 P CB -0.101 31.669 31.700 0.116 0.000 0.787 107 H N 1.020 120.118 119.070 0.047 0.000 2.460 107 H HA -0.091 4.465 4.556 -0.000 0.000 0.297 107 H C 1.543 176.902 175.328 0.052 0.000 1.103 107 H CA 1.384 57.459 56.048 0.045 0.000 1.292 107 H CB -1.162 28.624 29.762 0.041 0.000 1.376 107 H HN 0.294 nan 8.280 nan 0.000 0.531 108 I N -2.821 117.547 120.570 -0.336 0.000 4.050 108 I HA 0.348 4.518 4.170 -0.000 0.000 0.327 108 I C -0.150 175.919 176.117 -0.080 0.000 1.473 108 I CA -0.539 60.645 61.300 -0.194 0.000 1.124 108 I CB 0.479 38.316 38.000 -0.272 0.000 1.129 108 I HN -0.126 nan 8.210 nan 0.000 0.428 109 S N 1.720 117.391 115.700 -0.049 0.000 3.524 109 S HA -0.192 4.278 4.470 -0.000 0.000 0.377 109 S C -0.060 174.560 174.600 0.033 0.000 0.949 109 S CA 0.873 59.080 58.200 0.012 0.000 1.264 109 S CB -1.535 61.687 63.200 0.036 0.000 0.918 109 S HN 0.816 nan 8.310 nan 0.000 0.517 110 Q N -0.644 119.172 119.800 0.027 0.000 2.413 110 Q HA 0.761 5.101 4.340 -0.000 0.000 0.276 110 Q C -0.761 175.302 176.000 0.106 0.000 1.099 110 Q CA -1.011 54.836 55.803 0.073 0.000 0.814 110 Q CB 2.359 31.152 28.738 0.091 0.000 1.379 110 Q HN 0.221 nan 8.270 nan 0.000 0.436 111 V N 1.836 121.812 119.914 0.102 0.000 2.525 111 V HA 0.386 4.506 4.120 -0.000 0.000 0.299 111 V C -1.274 174.884 176.094 0.107 0.000 1.034 111 V CA -0.734 61.645 62.300 0.131 0.000 0.863 111 V CB 0.798 32.669 31.823 0.079 0.000 0.999 111 V HN 0.647 nan 8.190 nan 0.000 0.423 115 F N 1.248 121.248 119.950 0.084 0.000 2.425 115 F HA 0.589 5.116 4.527 -0.000 0.000 0.331 115 F C 0.850 176.670 175.800 0.032 0.000 1.085 115 F CA -0.583 57.465 58.000 0.080 0.000 1.028 115 F CB 1.460 40.484 39.000 0.041 0.000 1.177 115 F HN 0.272 nan 8.300 nan 0.000 0.487 116 R N 1.368 121.997 120.500 0.216 0.000 2.594 116 R HA 0.667 5.007 4.340 -0.000 0.000 0.272 116 R C -0.709 175.662 176.300 0.118 0.000 1.074 116 R CA -0.327 55.823 56.100 0.085 0.000 1.105 116 R CB 0.610 30.977 30.300 0.111 0.000 1.008 116 R HN 0.736 nan 8.270 nan 0.000 0.472 117 A N 1.940 124.796 122.820 0.059 0.000 2.549 117 A HA 0.359 4.679 4.320 -0.000 0.000 0.297 117 A C -1.246 176.370 177.584 0.053 0.000 1.061 117 A CA -0.789 51.278 52.037 0.051 0.000 0.690 117 A CB 1.662 20.680 19.000 0.030 0.000 1.287 117 A HN 0.583 nan 8.150 nan 0.000 0.402 118 K N 1.986 122.419 120.400 0.056 0.000 2.234 118 K HA 0.416 4.736 4.320 -0.000 0.000 0.277 118 K C -1.099 175.568 176.600 0.111 0.000 1.038 118 K CA -0.643 55.690 56.287 0.077 0.000 0.888 118 K CB 0.764 33.298 32.500 0.058 0.000 1.091 118 K HN 0.639 nan 8.250 nan 0.000 0.467 119 L N 5.809 127.141 121.223 0.182 0.000 2.462 119 L HA 0.045 4.386 4.340 -0.000 0.000 0.272 119 L C 0.747 177.838 176.870 0.368 0.000 1.166 119 L CA 0.618 55.603 54.840 0.242 0.000 0.880 119 L CB 0.541 42.776 42.059 0.293 0.000 1.142 119 L HN 0.764 nan 8.230 nan 0.000 0.473 120 L N 2.983 124.354 121.223 0.247 0.000 2.416 120 L HA 0.222 4.562 4.340 -0.000 0.000 0.216 120 L C -0.168 176.880 176.870 0.297 0.000 1.098 120 L CA 0.210 55.202 54.840 0.252 0.000 0.840 120 L CB -0.251 41.890 42.059 0.136 0.000 0.981 120 L HN 0.798 nan 8.230 nan 0.000 0.462 121 D N -2.812 117.690 120.400 0.170 0.000 2.665 121 D HA 0.239 4.879 4.640 -0.000 0.000 0.287 121 D C -0.041 176.137 176.300 -0.205 0.000 1.266 121 D CA -0.734 53.257 54.000 -0.015 0.000 0.830 121 D CB 0.709 41.529 40.800 0.033 0.000 1.356 121 D HN -0.240 nan 8.370 nan 0.000 0.437 122 L N -0.323 120.659 121.223 -0.401 0.000 2.611 122 L HA 0.219 4.559 4.340 -0.000 0.000 0.229 122 L C 0.039 176.637 176.870 -0.454 0.000 1.137 122 L CA 0.096 54.654 54.840 -0.470 0.000 0.901 122 L CB -0.143 41.538 42.059 -0.629 0.000 1.098 122 L HN 0.356 nan 8.230 nan 0.000 0.456 123 D N 1.460 121.760 120.400 -0.167 0.000 3.032 123 D HA 0.126 4.766 4.640 -0.000 0.000 0.241 123 D C -0.055 176.300 176.300 0.091 0.000 1.196 123 D CA 0.179 54.148 54.000 -0.053 0.000 0.927 123 D CB -0.273 40.548 40.800 0.035 0.000 1.129 123 D HN 0.117 nan 8.370 nan 0.000 0.458 124 F N 0.161 120.131 119.950 0.033 0.000 2.556 124 F HA 0.806 5.333 4.527 0.000 0.000 0.327 124 F C -0.605 175.243 175.800 0.080 0.000 1.059 124 F CA -1.722 56.208 58.000 -0.116 0.000 0.953 124 F CB 1.052 39.956 39.000 -0.161 0.000 1.227 124 F HN -0.147 nan 8.300 nan 0.000 0.478 125 F N -2.255 117.832 119.950 0.228 0.000 2.769 125 F HA 0.663 5.190 4.527 0.000 0.000 0.313 125 F C -3.361 172.512 175.800 0.121 0.000 1.146 125 F CA -2.877 55.192 58.000 0.115 0.000 0.934 125 F CB 0.453 39.462 39.000 0.013 0.000 1.283 125 F HN 0.269 nan 8.300 nan 0.000 0.443 126 P HA 0.241 nan 4.420 nan 0.000 0.265 126 P C 0.174 177.542 177.300 0.114 0.000 1.193 126 P CA 0.410 63.592 63.100 0.136 0.000 0.765 126 P CB 0.655 32.426 31.700 0.118 0.000 0.823 127 G N 1.705 110.522 108.800 0.028 0.000 2.588 127 G HA2 0.139 4.099 3.960 -0.000 0.000 0.281 127 G HA3 0.139 4.099 3.960 -0.000 0.000 0.281 127 G C 0.847 175.771 174.900 0.040 0.000 1.236 127 G CA -0.505 44.613 45.100 0.030 0.000 0.969 127 G HN 0.438 nan 8.290 nan 0.000 0.504 128 I N -0.612 119.980 120.570 0.035 0.000 2.394 128 I HA -0.055 4.115 4.170 -0.000 0.000 0.251 128 I C 2.443 178.571 176.117 0.019 0.000 1.136 128 I CA 1.278 62.596 61.300 0.030 0.000 1.425 128 I CB -0.220 37.797 38.000 0.029 0.000 1.079 128 I HN 0.667 nan 8.210 nan 0.000 0.425 129 E N -0.341 119.869 120.200 0.017 0.000 2.338 129 E HA -0.032 4.318 4.350 -0.000 0.000 0.197 129 E C 0.329 176.925 176.600 -0.007 0.000 1.007 129 E CA 0.398 56.806 56.400 0.013 0.000 0.849 129 E CB 0.024 29.738 29.700 0.023 0.000 0.774 129 E HN 0.380 nan 8.360 nan 0.000 0.506 130 S N -0.070 115.623 115.700 -0.011 0.000 2.503 130 S HA 0.300 4.770 4.470 -0.000 0.000 0.301 130 S C 0.878 175.457 174.600 -0.035 0.000 1.087 130 S CA -0.627 57.550 58.200 -0.039 0.000 1.042 130 S CB 1.777 64.964 63.200 -0.022 0.000 1.043 130 S HN 0.050 nan 8.310 nan 0.000 0.489 131 L N 1.323 122.495 121.223 -0.085 0.000 2.095 131 L HA 0.149 4.489 4.340 -0.000 0.000 0.204 131 L C 0.888 177.736 176.870 -0.037 0.000 1.080 131 L CA 0.926 55.724 54.840 -0.070 0.000 0.759 131 L CB -0.106 41.881 42.059 -0.121 0.000 0.914 131 L HN 0.725 nan 8.230 nan 0.000 0.439 132 E N -0.309 119.848 120.200 -0.073 0.000 2.413 132 E HA 0.575 4.925 4.350 -0.000 0.000 0.277 132 E C -1.291 175.379 176.600 0.117 0.000 0.958 132 E CA -0.891 55.536 56.400 0.045 0.000 0.779 132 E CB 2.569 32.333 29.700 0.107 0.000 1.278 132 E HN -0.140 nan 8.360 nan 0.000 0.456 133 V N -1.357 118.718 119.914 0.269 0.000 2.808 133 V HA 0.893 5.013 4.120 -0.000 0.000 0.308 133 V C -0.815 175.538 176.094 0.432 0.000 1.099 133 V CA -0.806 61.711 62.300 0.361 0.000 0.920 133 V CB 1.398 33.387 31.823 0.276 0.000 1.014 133 V HN 0.997 nan 8.190 nan 0.000 0.425 134 R N 3.462 124.205 120.500 0.404 0.000 2.728 134 R HA 0.727 5.067 4.340 -0.000 0.000 0.274 134 R C -1.873 174.425 176.300 -0.004 0.000 1.030 134 R CA -1.119 55.101 56.100 0.201 0.000 0.876 134 R CB 1.692 31.951 30.300 -0.068 0.000 1.259 134 R HN 0.639 nan 8.270 nan 0.000 0.468 135 L N 1.548 122.728 121.223 -0.071 0.000 2.305 135 L HA 0.483 4.823 4.340 -0.000 0.000 0.281 135 L C -0.934 175.723 176.870 -0.355 0.000 1.085 135 L CA -0.372 54.423 54.840 -0.075 0.000 0.813 135 L CB 0.578 42.670 42.059 0.055 0.000 1.157 135 L HN 0.448 nan 8.230 nan 0.000 0.436 136 F N 0.730 120.626 119.950 -0.090 0.000 2.493 136 F HA 0.507 5.034 4.527 0.000 0.000 0.329 136 F C 0.892 176.642 175.800 -0.083 0.000 1.126 136 F CA -0.675 57.237 58.000 -0.146 0.000 0.937 136 F CB 1.774 40.600 39.000 -0.290 0.000 1.146 136 F HN 0.435 nan 8.300 nan 0.000 0.442 137 G N 1.254 110.115 108.800 0.102 0.000 2.606 137 G HA2 0.112 4.072 3.960 -0.000 0.000 0.252 137 G HA3 0.112 4.072 3.960 -0.000 0.000 0.252 137 G C 0.721 175.673 174.900 0.086 0.000 1.206 137 G CA -0.304 44.847 45.100 0.084 0.000 0.861 137 G HN 0.847 nan 8.290 nan 0.000 0.561 138 E N -0.338 119.920 120.200 0.096 0.000 2.130 138 E HA -0.200 4.150 4.350 -0.000 0.000 0.196 138 E C 2.005 178.721 176.600 0.193 0.000 0.998 138 E CA 1.226 57.718 56.400 0.153 0.000 0.806 138 E CB 0.093 29.893 29.700 0.166 0.000 0.738 138 E HN 0.445 nan 8.360 nan 0.000 0.459 139 Q N -0.120 119.768 119.800 0.146 0.000 2.435 139 Q HA -0.077 4.263 4.340 -0.000 0.000 0.207 139 Q C 1.048 177.104 176.000 0.093 0.000 0.956 139 Q CA 0.838 56.724 55.803 0.139 0.000 0.917 139 Q CB 0.309 29.109 28.738 0.103 0.000 0.997 139 Q HN 0.468 nan 8.270 nan 0.000 0.497 140 E N -0.259 119.980 120.200 0.064 0.000 2.460 140 E HA 0.142 4.492 4.350 -0.000 0.000 0.200 140 E C 0.011 176.556 176.600 -0.091 0.000 1.011 140 E CA -0.269 56.170 56.400 0.065 0.000 0.912 140 E CB 0.542 30.332 29.700 0.149 0.000 0.953 140 E HN 0.232 nan 8.360 nan 0.000 0.494 141 I N 4.147 124.509 120.570 -0.347 0.000 2.668 141 I HA -0.016 4.154 4.170 -0.000 0.000 0.285 141 I C -1.986 173.546 176.117 -0.975 0.000 1.168 141 I CA -1.354 59.360 61.300 -0.978 0.000 1.424 141 I CB 0.362 37.472 38.000 -1.483 0.000 1.377 141 I HN -0.165 nan 8.210 nan 0.000 0.560 142 P HA 0.053 nan 4.420 nan 0.000 0.238 142 P C 0.112 177.209 177.300 -0.337 0.000 1.794 142 P CA -0.228 62.572 63.100 -0.500 0.000 1.088 142 P CB -0.122 31.300 31.700 -0.462 0.000 1.923 143 W N 1.869 123.121 121.300 -0.079 0.000 2.342 143 W HA -0.159 4.501 4.660 -0.000 0.000 0.297 143 W C 1.658 178.229 176.519 0.086 0.000 1.213 143 W CA 0.869 58.234 57.345 0.034 0.000 1.251 143 W CB -1.203 28.303 29.460 0.077 0.000 1.136 143 W HN 0.226 nan 8.180 nan 0.000 0.526 144 N N -0.506 118.335 118.700 0.234 0.000 2.467 144 N HA -0.073 4.667 4.740 -0.000 0.000 0.184 144 N C 0.331 175.880 175.510 0.065 0.000 1.106 144 N CA 0.860 53.985 53.050 0.124 0.000 0.892 144 N CB -0.128 38.416 38.487 0.096 0.000 0.969 144 N HN -0.003 nan 8.380 nan 0.000 0.454 145 D N -0.299 120.140 120.400 0.065 0.000 2.424 145 D HA 0.168 4.808 4.640 -0.000 0.000 0.220 145 D C -0.130 176.213 176.300 0.073 0.000 1.150 145 D CA -0.038 54.011 54.000 0.082 0.000 0.831 145 D CB 0.636 41.538 40.800 0.169 0.000 0.981 145 D HN 0.245 nan 8.370 nan 0.000 0.500 146 I N 1.220 121.806 120.570 0.028 0.000 2.416 146 I HA 0.100 4.270 4.170 -0.000 0.000 0.288 146 I C 1.625 177.630 176.117 -0.186 0.000 1.051 146 I CA -0.415 60.877 61.300 -0.014 0.000 1.375 146 I CB 1.804 39.855 38.000 0.085 0.000 1.407 146 I HN -0.103 nan 8.210 nan 0.000 0.516 147 A N 7.077 129.680 122.820 -0.362 0.000 1.858 147 A HA -0.040 4.280 4.320 -0.000 0.000 0.216 147 A C 0.526 177.565 177.584 -0.909 0.000 1.190 147 A CA 1.418 52.977 52.037 -0.798 0.000 0.617 147 A CB -0.149 18.212 19.000 -1.064 0.000 0.827 147 A HN 0.530 nan 8.150 nan 0.000 0.443 148 F N -1.863 117.964 119.950 -0.205 0.000 2.482 148 F HA 0.560 5.087 4.527 0.000 0.000 0.331 148 F C 1.084 176.805 175.800 -0.133 0.000 1.115 148 F CA -1.372 56.517 58.000 -0.186 0.000 0.955 148 F CB 1.366 40.282 39.000 -0.141 0.000 1.136 148 F HN 0.086 nan 8.300 nan 0.000 0.452 149 R N 0.950 121.484 120.500 0.056 0.000 2.117 149 R HA -0.136 4.204 4.340 -0.000 0.000 0.243 149 R C 1.891 178.166 176.300 -0.041 0.000 1.143 149 R CA 1.544 57.652 56.100 0.014 0.000 0.968 149 R CB -0.226 30.072 30.300 -0.004 0.000 0.863 149 R HN 0.595 nan 8.270 nan 0.000 0.444 150 V N 0.812 120.628 119.914 -0.164 0.000 2.913 150 V HA -0.169 3.951 4.120 -0.000 0.000 0.260 150 V C 1.772 177.619 176.094 -0.412 0.000 1.098 150 V CA 1.232 63.251 62.300 -0.468 0.000 1.121 150 V CB -0.156 31.200 31.823 -0.777 0.000 0.714 150 V HN 0.285 nan 8.190 nan 0.000 0.487 151 I N -0.580 119.912 120.570 -0.130 0.000 2.556 151 I HA -0.019 4.151 4.170 -0.000 0.000 0.251 151 I C 2.248 178.398 176.117 0.055 0.000 1.105 151 I CA 1.691 62.981 61.300 -0.018 0.000 1.436 151 I CB -1.650 36.400 38.000 0.084 0.000 1.139 151 I HN 0.459 nan 8.210 nan 0.000 0.438 152 H N 1.817 120.901 119.070 0.022 0.000 2.265 152 H HA -0.228 4.328 4.556 -0.000 0.000 0.295 152 H C 1.769 177.179 175.328 0.138 0.000 1.084 152 H CA 2.626 58.752 56.048 0.129 0.000 1.261 152 H CB 0.106 29.924 29.762 0.095 0.000 1.360 152 H HN 0.192 nan 8.280 nan 0.000 0.487 153 D N 0.496 121.009 120.400 0.188 0.000 2.087 153 D HA -0.133 4.507 4.640 -0.000 0.000 0.192 153 D C -0.460 175.919 176.300 0.132 0.000 0.993 153 D CA 1.880 55.970 54.000 0.150 0.000 0.828 153 D CB -1.537 39.362 40.800 0.164 0.000 0.968 153 D HN 0.479 nan 8.370 nan 0.000 0.448 154 P HA -0.096 nan 4.420 nan 0.000 0.218 154 P C 1.790 179.315 177.300 0.375 0.000 1.149 154 P CA 0.752 64.063 63.100 0.353 0.000 0.817 154 P CB 0.114 31.942 31.700 0.213 0.000 0.785 155 L N 0.153 121.506 121.223 0.217 0.000 2.109 155 L HA -0.002 4.338 4.340 -0.000 0.000 0.207 155 L C 2.574 179.644 176.870 0.333 0.000 1.086 155 L CA 1.865 56.852 54.840 0.245 0.000 0.760 155 L CB -1.088 41.073 42.059 0.169 0.000 0.910 155 L HN -0.211 nan 8.230 nan 0.000 0.437 156 K N -0.745 119.740 120.400 0.141 0.000 2.057 156 K HA -0.224 4.096 4.320 -0.000 0.000 0.206 156 K C 2.399 178.958 176.600 -0.068 0.000 1.050 156 K CA 1.411 57.547 56.287 -0.251 0.000 0.935 156 K CB -0.092 32.005 32.500 -0.672 0.000 0.715 156 K HN 0.204 nan 8.250 nan 0.000 0.439 157 R N -0.567 119.974 120.500 0.067 0.000 2.081 157 R HA -0.145 4.195 4.340 -0.000 0.000 0.235 157 R C 0.876 177.278 176.300 0.171 0.000 1.131 157 R CA 0.988 57.156 56.100 0.113 0.000 0.960 157 R CB -0.359 30.031 30.300 0.149 0.000 0.856 157 R HN 0.145 nan 8.270 nan 0.000 0.436 161 E N 1.495 121.495 120.200 -0.333 0.000 2.150 161 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 161 E C 1.846 178.034 176.600 -0.687 0.000 0.985 161 E CA 0.567 56.523 56.400 -0.739 0.000 0.814 161 E CB 0.046 29.575 29.700 -0.285 0.000 0.752 161 E HN 0.050 nan 8.360 nan 0.000 0.466 162 R N 0.092 120.250 120.500 -0.571 0.000 2.154 162 R HA -0.215 4.125 4.340 -0.000 0.000 0.248 162 R C 1.797 177.858 176.300 -0.399 0.000 1.155 162 R CA 1.629 57.406 56.100 -0.539 0.000 0.979 162 R CB -0.186 29.728 30.300 -0.643 0.000 0.869 162 R HN 0.408 nan 8.270 nan 0.000 0.452 163 H N -1.903 117.008 119.070 -0.264 0.000 2.333 163 H HA -0.087 4.469 4.556 -0.000 0.000 0.302 163 H C 1.952 177.249 175.328 -0.051 0.000 1.075 163 H CA 1.933 57.914 56.048 -0.112 0.000 1.348 163 H CB -0.045 29.708 29.762 -0.015 0.000 1.393 163 H HN 0.569 nan 8.280 nan 0.000 0.509 164 H N -1.421 117.699 119.070 0.083 0.000 2.462 164 H HA 0.258 4.814 4.556 -0.000 0.000 0.292 164 H C 1.186 176.521 175.328 0.012 0.000 1.049 164 H CA 0.255 56.325 56.048 0.037 0.000 1.334 164 H CB 0.410 30.186 29.762 0.023 0.000 1.404 164 H HN 0.372 nan 8.280 nan 0.000 0.544 165 G N -0.636 108.122 108.800 -0.071 0.000 2.510 165 G HA2 0.179 4.138 3.960 -0.000 0.000 0.277 165 G HA3 0.179 4.138 3.960 -0.000 0.000 0.277 165 G C -1.533 173.306 174.900 -0.101 0.000 1.223 165 G CA -0.884 44.191 45.100 -0.041 0.000 0.887 165 G HN 0.048 nan 8.290 nan 0.000 0.485 166 Q N 1.481 121.252 119.800 -0.048 0.000 2.360 166 Q HA 0.379 4.719 4.340 -0.000 0.000 0.254 166 Q C -2.274 173.728 176.000 0.002 0.000 0.975 166 Q CA -1.493 54.281 55.803 -0.047 0.000 0.912 166 Q CB 1.407 30.145 28.738 0.001 0.000 1.212 166 Q HN 0.211 nan 8.270 nan 0.000 0.452 167 P HA -0.082 nan 4.420 nan 0.000 0.259 167 P C -0.798 176.688 177.300 0.310 0.000 1.163 167 P CA 0.370 63.543 63.100 0.121 0.000 0.760 167 P CB 0.360 32.106 31.700 0.077 0.000 0.762 168 A N 4.573 127.559 122.820 0.276 0.000 2.450 168 A HA 0.227 4.547 4.320 -0.000 0.000 0.255 168 A C 0.106 177.861 177.584 0.286 0.000 1.096 168 A CA -0.479 51.711 52.037 0.254 0.000 0.778 168 A CB -0.503 18.590 19.000 0.155 0.000 1.031 168 A HN 0.601 nan 8.150 nan 0.000 0.494 169 F N 4.100 124.126 119.950 0.128 0.000 2.629 169 F HA 0.334 4.861 4.527 -0.000 0.000 0.377 169 F C 0.583 176.357 175.800 -0.043 0.000 1.101 169 F CA 1.057 59.041 58.000 -0.026 0.000 1.301 169 F CB 0.245 39.229 39.000 -0.028 0.000 1.062 169 F HN 0.812 nan 8.300 nan 0.000 0.583 170 H N 3.759 122.025 119.070 -1.339 0.000 2.928 170 H HA 0.651 5.207 4.556 -0.000 0.000 0.371 170 H C -1.963 172.683 175.328 -1.137 0.000 1.186 170 H CA -1.463 53.880 56.048 -1.174 0.000 1.134 170 H CB 1.168 30.581 29.762 -0.581 0.000 1.824 170 H HN 0.729 nan 8.280 nan 0.000 0.554 171 L N 1.653 122.436 121.223 -0.733 0.000 2.307 171 L HA 0.687 5.027 4.340 -0.000 0.000 0.282 171 L C 0.461 177.009 176.870 -0.537 0.000 1.051 171 L CA 0.309 54.827 54.840 -0.536 0.000 0.804 171 L CB 1.435 43.325 42.059 -0.282 0.000 1.197 171 L HN 1.005 nan 8.230 nan 0.000 0.431 172 G N 4.181 112.433 108.800 -0.912 0.000 2.658 172 G HA2 0.771 4.731 3.960 -0.000 0.000 0.292 172 G HA3 0.771 4.731 3.960 -0.000 0.000 0.292 172 G C -1.501 173.026 174.900 -0.623 0.000 1.320 172 G CA -0.476 43.954 45.100 -1.117 0.000 0.933 172 G HN 0.467 nan 8.290 nan 0.000 0.476 173 I N 0.206 120.627 120.570 -0.249 0.000 2.571 173 I HA 0.372 4.542 4.170 -0.000 0.000 0.289 173 I C -1.063 175.128 176.117 0.125 0.000 1.115 173 I CA -0.451 60.847 61.300 -0.003 0.000 1.045 173 I CB 2.472 40.465 38.000 -0.011 0.000 1.238 173 I HN 0.191 nan 8.210 nan 0.000 0.424 174 I N 6.113 126.804 120.570 0.202 0.000 2.389 174 I HA 0.356 4.526 4.170 -0.000 0.000 0.288 174 I C -0.240 175.968 176.117 0.153 0.000 0.999 174 I CA -0.472 60.933 61.300 0.175 0.000 1.129 174 I CB 1.195 39.310 38.000 0.191 0.000 1.288 174 I HN 0.531 nan 8.210 nan 0.000 0.444 175 N N 4.615 123.322 118.700 0.011 0.000 2.447 175 N HA 0.245 4.985 4.740 -0.000 0.000 0.271 175 N C -0.274 174.947 175.510 -0.482 0.000 1.226 175 N CA -0.824 52.160 53.050 -0.108 0.000 0.980 175 N CB 0.984 39.437 38.487 -0.056 0.000 1.206 175 N HN 0.412 nan 8.380 nan 0.000 0.558 176 K N 1.556 121.545 120.400 -0.686 0.000 2.559 176 K HA 0.030 4.350 4.320 -0.000 0.000 0.279 176 K C -1.917 174.451 176.600 -0.386 0.000 0.967 176 K CA -0.509 55.256 56.287 -0.870 0.000 1.000 176 K CB -0.186 32.121 32.500 -0.323 0.000 0.890 176 K HN 0.320 nan 8.250 nan 0.000 0.501 177 P HA 0.000 nan 4.420 nan 0.000 0.216 177 P CA 0.000 63.055 63.100 -0.075 0.000 0.800 177 P CB 0.000 31.711 31.700 0.018 0.000 0.726