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 1ej2_1_A DATA FIRST_RESID 4 DATA SEQUENCE MRGLLVGRMQ PFHRGHLQVI KSILEEVDEL IICIGSAQLS HSIRDPFTAG DATA SEQUENCE ERVMMLTKAL SENGIPASRY YIIPVQDIEC NALWVGHIKM LTPPFDRVYS DATA SEQUENCE GNPLVQRLFS EDGYEVTAPP LFYRDRYSGT EVRRRMLDDG DWRSLLPESV DATA SEQUENCE VEVIDEINGV ERIKHLA 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 4 M HA 0.000 nan 4.480 nan 0.000 0.227 4 M C 0.000 176.374 176.300 0.123 0.000 1.140 4 M CA 0.000 55.355 55.300 0.092 0.000 0.988 4 M CB 0.000 32.650 32.600 0.084 0.000 1.302 5 R N 2.355 122.945 120.500 0.149 0.000 2.534 5 R HA 0.913 5.252 4.340 -0.002 0.000 0.301 5 R C -0.193 176.241 176.300 0.224 0.000 0.961 5 R CA -0.340 55.870 56.100 0.185 0.000 0.871 5 R CB 1.921 32.331 30.300 0.183 0.000 1.170 5 R HN 0.931 nan 8.270 nan 0.000 0.446 6 G N 2.290 111.224 108.800 0.224 0.000 2.521 6 G HA2 0.561 4.520 3.960 -0.002 0.000 0.323 6 G HA3 0.561 4.520 3.960 -0.002 0.000 0.323 6 G C -1.673 173.278 174.900 0.085 0.000 1.211 6 G CA -0.536 44.721 45.100 0.262 0.000 0.979 6 G HN 0.476 nan 8.290 nan 0.000 0.490 7 L N -0.320 120.874 121.223 -0.049 0.000 2.436 7 L HA 0.815 5.154 4.340 -0.002 0.000 0.268 7 L C -1.539 175.250 176.870 -0.134 0.000 0.974 7 L CA -0.867 53.780 54.840 -0.322 0.000 0.826 7 L CB 2.081 43.515 42.059 -1.042 0.000 1.291 7 L HN 0.501 nan 8.230 nan 0.000 0.406 8 L N 5.638 126.812 121.223 -0.081 0.000 2.410 8 L HA 0.829 5.168 4.340 -0.002 0.000 0.270 8 L C -1.555 175.311 176.870 -0.005 0.000 0.983 8 L CA -0.356 54.484 54.840 0.000 0.000 0.822 8 L CB 2.227 44.303 42.059 0.028 0.000 1.285 8 L HN 0.416 nan 8.230 nan 0.000 0.409 9 V N 3.990 123.937 119.914 0.054 0.000 2.555 9 V HA 0.997 5.116 4.120 -0.002 0.000 0.302 9 V C 0.289 176.459 176.094 0.128 0.000 1.038 9 V CA -0.020 62.355 62.300 0.124 0.000 0.887 9 V CB 1.365 33.362 31.823 0.290 0.000 0.991 9 V HN 0.997 nan 8.190 nan 0.000 0.434 10 G N 3.054 111.914 108.800 0.099 0.000 2.703 10 G HA2 0.445 4.404 3.960 -0.002 0.000 0.294 10 G HA3 0.445 4.404 3.960 -0.002 0.000 0.294 10 G C -0.133 174.800 174.900 0.055 0.000 1.451 10 G CA -0.727 44.419 45.100 0.077 0.000 0.869 10 G HN 0.510 nan 8.290 nan 0.000 0.516 11 R N 0.750 121.295 120.500 0.074 0.000 2.153 11 R HA 0.037 4.376 4.340 -0.002 0.000 0.218 11 R C 0.537 176.863 176.300 0.044 0.000 1.072 11 R CA 0.488 56.631 56.100 0.071 0.000 0.990 11 R CB -0.238 30.114 30.300 0.086 0.000 0.889 11 R HN 0.479 nan 8.270 nan 0.000 0.452 12 M N 1.314 120.901 119.600 -0.022 0.000 2.350 12 M HA -0.175 4.304 4.480 -0.002 0.000 0.190 12 M C -0.884 175.489 176.300 0.121 0.000 0.710 12 M CA 0.919 56.164 55.300 -0.091 0.000 0.495 12 M CB -1.815 30.726 32.600 -0.098 0.000 1.136 12 M HN 0.171 nan 8.290 nan 0.000 0.901 13 Q N 0.570 120.496 119.800 0.211 0.000 2.788 13 Q HA 0.464 4.803 4.340 -0.002 0.000 0.285 13 Q C -2.025 174.172 176.000 0.328 0.000 1.063 13 Q CA -0.927 55.045 55.803 0.282 0.000 0.958 13 Q CB 1.761 30.600 28.738 0.169 0.000 1.211 13 Q HN 0.376 nan 8.270 nan 0.000 0.478 14 P HA 0.282 nan 4.420 nan 0.000 0.289 14 P C -0.466 176.994 177.300 0.267 0.000 1.300 14 P CA -0.851 62.419 63.100 0.284 0.000 0.828 14 P CB 1.064 32.853 31.700 0.149 0.000 1.235 15 F N 1.974 121.918 119.950 -0.009 0.000 2.578 15 F HA 0.124 4.650 4.527 -0.001 0.000 0.381 15 F C 0.718 176.601 175.800 0.138 0.000 1.069 15 F CA 0.856 58.827 58.000 -0.048 0.000 1.231 15 F CB -0.129 38.785 39.000 -0.143 0.000 1.086 15 F HN 0.372 nan 8.300 nan 0.000 0.564 16 H N 3.314 122.380 119.070 -0.007 0.000 2.896 16 H HA 0.567 5.122 4.556 -0.001 0.000 0.318 16 H C 0.824 175.848 175.328 -0.507 0.000 1.409 16 H CA -1.118 54.796 56.048 -0.223 0.000 1.328 16 H CB 0.479 30.136 29.762 -0.176 0.000 1.940 16 H HN 0.502 nan 8.280 nan 0.000 0.665 17 R N -0.411 119.900 120.500 -0.315 0.000 2.152 17 R HA -0.064 4.275 4.340 -0.002 0.000 0.232 17 R C 2.077 178.223 176.300 -0.258 0.000 1.117 17 R CA 1.335 57.164 56.100 -0.451 0.000 0.981 17 R CB -0.548 29.267 30.300 -0.809 0.000 0.870 17 R HN 0.862 nan 8.270 nan 0.000 0.451 18 G N 0.068 108.844 108.800 -0.040 0.000 2.404 18 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.215 18 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.215 18 G C 0.879 175.755 174.900 -0.040 0.000 1.174 18 G CA 0.850 46.112 45.100 0.271 0.000 0.780 18 G HN 0.405 nan 8.290 nan 0.000 0.537 19 H N -0.570 118.288 119.070 -0.353 0.000 2.352 19 H HA -0.030 4.525 4.556 -0.002 0.000 0.299 19 H C 2.388 177.449 175.328 -0.446 0.000 1.097 19 H CA 1.119 56.825 56.048 -0.569 0.000 1.311 19 H CB -0.047 28.999 29.762 -1.195 0.000 1.377 19 H HN 0.294 nan 8.280 nan 0.000 0.504 20 L N 1.187 122.166 121.223 -0.407 0.000 2.017 20 L HA -0.229 4.109 4.340 -0.002 0.000 0.208 20 L C 2.561 179.370 176.870 -0.102 0.000 1.073 20 L CA 1.900 56.663 54.840 -0.128 0.000 0.745 20 L CB -0.578 41.451 42.059 -0.051 0.000 0.894 20 L HN 0.339 nan 8.230 nan 0.000 0.432 21 Q N -0.928 118.782 119.800 -0.151 0.000 2.030 21 Q HA -0.215 4.124 4.340 -0.002 0.000 0.204 21 Q C 2.143 178.020 176.000 -0.205 0.000 0.986 21 Q CA 2.810 58.441 55.803 -0.286 0.000 0.843 21 Q CB -1.351 26.975 28.738 -0.687 0.000 0.904 21 Q HN 0.313 nan 8.270 nan 0.000 0.420 22 V N 0.297 120.136 119.914 -0.125 0.000 2.392 22 V HA -0.245 3.874 4.120 -0.002 0.000 0.249 22 V C 2.224 178.246 176.094 -0.121 0.000 1.059 22 V CA 2.012 64.255 62.300 -0.095 0.000 1.051 22 V CB -0.377 31.429 31.823 -0.028 0.000 0.658 22 V HN 0.547 nan 8.190 nan 0.000 0.455 23 I N -0.658 119.859 120.570 -0.089 0.000 2.252 23 I HA -0.247 3.922 4.170 -0.002 0.000 0.245 23 I C 2.566 178.622 176.117 -0.102 0.000 1.102 23 I CA 1.750 62.998 61.300 -0.087 0.000 1.385 23 I CB -0.387 37.600 38.000 -0.021 0.000 1.064 23 I HN 0.263 nan 8.210 nan 0.000 0.414 24 K N 0.611 120.956 120.400 -0.091 0.000 2.032 24 K HA -0.180 4.139 4.320 -0.002 0.000 0.209 24 K C 2.275 178.815 176.600 -0.100 0.000 1.048 24 K CA 2.041 58.278 56.287 -0.084 0.000 0.927 24 K CB -0.259 32.189 32.500 -0.087 0.000 0.712 24 K HN 0.401 nan 8.250 nan 0.000 0.441 25 S N 1.049 116.673 115.700 -0.126 0.000 2.402 25 S HA -0.093 4.375 4.470 -0.002 0.000 0.229 25 S C 2.031 176.544 174.600 -0.146 0.000 1.021 25 S CA 0.825 58.954 58.200 -0.118 0.000 0.974 25 S CB -0.504 62.627 63.200 -0.115 0.000 0.800 25 S HN 0.182 nan 8.310 nan 0.000 0.484 26 I N 1.529 121.960 120.570 -0.232 0.000 2.286 26 I HA -0.093 4.076 4.170 -0.002 0.000 0.248 26 I C 2.009 178.006 176.117 -0.200 0.000 1.115 26 I CA 1.104 62.175 61.300 -0.382 0.000 1.392 26 I CB -0.351 37.297 38.000 -0.586 0.000 1.065 26 I HN 0.266 nan 8.210 nan 0.000 0.418 27 L N 0.386 121.536 121.223 -0.123 0.000 2.633 27 L HA -0.119 4.220 4.340 -0.002 0.000 0.235 27 L C 1.931 178.783 176.870 -0.030 0.000 1.163 27 L CA 0.783 55.592 54.840 -0.051 0.000 0.859 27 L CB -0.472 41.572 42.059 -0.025 0.000 0.973 27 L HN 0.329 nan 8.230 nan 0.000 0.451 28 E N 0.217 120.391 120.200 -0.043 0.000 2.385 28 E HA -0.115 4.234 4.350 -0.002 0.000 0.194 28 E C 1.181 177.781 176.600 0.001 0.000 1.013 28 E CA 0.629 57.018 56.400 -0.019 0.000 0.866 28 E CB 0.303 29.988 29.700 -0.024 0.000 0.832 28 E HN 0.657 nan 8.360 nan 0.000 0.500 29 E N 0.473 120.676 120.200 0.005 0.000 2.526 29 E HA 0.092 4.441 4.350 -0.002 0.000 0.208 29 E C 0.527 177.173 176.600 0.077 0.000 0.997 29 E CA -0.041 56.389 56.400 0.049 0.000 0.961 29 E CB 0.898 30.648 29.700 0.084 0.000 1.030 29 E HN 0.013 nan 8.360 nan 0.000 0.483 30 V N -2.101 117.849 119.914 0.061 0.000 3.040 30 V HA 0.324 4.443 4.120 -0.002 0.000 0.312 30 V C -0.079 176.055 176.094 0.067 0.000 1.115 30 V CA -0.882 61.472 62.300 0.089 0.000 0.998 30 V CB 2.305 34.206 31.823 0.132 0.000 1.042 30 V HN -0.192 nan 8.190 nan 0.000 0.433 31 D N 0.957 121.403 120.400 0.076 0.000 2.137 31 D HA 0.093 4.732 4.640 -0.002 0.000 0.202 31 D C 0.407 176.748 176.300 0.069 0.000 0.970 31 D CA 1.443 55.480 54.000 0.062 0.000 0.837 31 D CB 0.567 41.404 40.800 0.061 0.000 0.981 31 D HN 0.828 nan 8.370 nan 0.000 0.475 32 E N -0.268 119.997 120.200 0.108 0.000 2.343 32 E HA 0.492 4.841 4.350 -0.002 0.000 0.270 32 E C -1.298 175.411 176.600 0.182 0.000 0.895 32 E CA -0.844 55.639 56.400 0.140 0.000 0.767 32 E CB 2.870 32.698 29.700 0.214 0.000 1.248 32 E HN -0.146 nan 8.360 nan 0.000 0.440 33 L N 2.768 124.111 121.223 0.201 0.000 2.356 33 L HA 0.498 4.837 4.340 -0.002 0.000 0.277 33 L C -1.450 175.580 176.870 0.267 0.000 0.996 33 L CA -0.348 54.600 54.840 0.182 0.000 0.822 33 L CB 1.242 43.357 42.059 0.093 0.000 1.256 33 L HN 0.535 nan 8.230 nan 0.000 0.413 34 I N 6.252 126.939 120.570 0.195 0.000 2.371 34 I HA 0.300 4.469 4.170 -0.002 0.000 0.290 34 I C -0.349 175.810 176.117 0.071 0.000 1.028 34 I CA 0.009 61.414 61.300 0.174 0.000 1.345 34 I CB 0.794 38.777 38.000 -0.028 0.000 1.407 34 I HN 0.493 nan 8.210 nan 0.000 0.501 35 I N 6.304 126.937 120.570 0.105 0.000 2.359 35 I HA 0.266 4.435 4.170 -0.002 0.000 0.284 35 I C -0.541 175.591 176.117 0.024 0.000 1.018 35 I CA -0.325 60.996 61.300 0.035 0.000 1.173 35 I CB 1.127 39.130 38.000 0.005 0.000 1.326 35 I HN 0.535 nan 8.210 nan 0.000 0.462 36 C N 7.036 126.337 119.300 0.002 0.000 2.347 36 C HA 0.451 4.910 4.460 -0.002 0.000 0.353 36 C C 0.662 175.679 174.990 0.045 0.000 1.273 36 C CA -0.594 58.434 59.018 0.016 0.000 1.861 36 C CB 0.000 27.742 27.740 0.003 0.000 2.420 36 C HN 0.559 nan 8.230 nan 0.000 0.542 37 I N 4.031 124.628 120.570 0.044 0.000 2.281 37 I HA 0.272 4.441 4.170 -0.002 0.000 0.293 37 I C 1.221 177.395 176.117 0.095 0.000 1.085 37 I CA 0.437 61.766 61.300 0.049 0.000 1.257 37 I CB 0.221 38.238 38.000 0.028 0.000 1.430 37 I HN 0.877 nan 8.210 nan 0.000 0.489 38 G N 3.087 111.965 108.800 0.130 0.000 2.651 38 G HA2 0.197 4.156 3.960 -0.002 0.000 0.260 38 G HA3 0.197 4.156 3.960 -0.002 0.000 0.260 38 G C 0.473 175.454 174.900 0.135 0.000 1.216 38 G CA -0.361 44.849 45.100 0.184 0.000 0.913 38 G HN 0.653 nan 8.290 nan 0.000 0.535 39 S N -1.646 114.140 115.700 0.142 0.000 3.549 39 S HA -0.230 4.239 4.470 -0.002 0.000 0.366 39 S C 1.612 176.268 174.600 0.093 0.000 1.012 39 S CA 0.693 58.952 58.200 0.098 0.000 1.141 39 S CB -1.442 61.797 63.200 0.064 0.000 0.910 39 S HN 1.536 nan 8.310 nan 0.000 0.471 40 A N 0.664 123.549 122.820 0.109 0.000 2.172 40 A HA -0.122 4.197 4.320 -0.002 0.000 0.216 40 A C 2.173 179.806 177.584 0.081 0.000 1.154 40 A CA 1.329 53.420 52.037 0.091 0.000 0.701 40 A CB -0.185 18.869 19.000 0.091 0.000 0.789 40 A HN 0.779 nan 8.150 nan 0.000 0.465 41 Q N -0.095 119.753 119.800 0.080 0.000 2.408 41 Q HA 0.163 4.502 4.340 -0.002 0.000 0.205 41 Q C 0.221 176.257 176.000 0.060 0.000 0.919 41 Q CA 0.315 56.158 55.803 0.067 0.000 0.932 41 Q CB -0.459 28.316 28.738 0.061 0.000 1.058 41 Q HN 0.545 nan 8.270 nan 0.000 0.517 42 L N 2.486 123.743 121.223 0.057 0.000 2.312 42 L HA 0.461 4.800 4.340 -0.002 0.000 0.281 42 L C 0.143 177.043 176.870 0.050 0.000 1.070 42 L CA -0.383 54.485 54.840 0.047 0.000 0.805 42 L CB 1.404 43.482 42.059 0.031 0.000 1.174 42 L HN 0.201 nan 8.230 nan 0.000 0.434 43 S N -0.471 115.267 115.700 0.062 0.000 2.636 43 S HA 0.426 4.895 4.470 -0.002 0.000 0.268 43 S C -0.519 174.125 174.600 0.072 0.000 1.159 43 S CA -0.896 57.323 58.200 0.032 0.000 0.815 43 S CB 1.147 64.418 63.200 0.118 0.000 1.130 43 S HN 0.820 nan 8.310 nan 0.000 0.471 44 H N -0.675 118.335 119.070 -0.099 0.000 2.713 44 H HA -0.072 4.483 4.556 -0.002 0.000 0.311 44 H C 0.193 175.455 175.328 -0.110 0.000 1.175 44 H CA 1.236 57.216 56.048 -0.114 0.000 1.143 44 H CB -2.106 27.606 29.762 -0.084 0.000 1.434 44 H HN 1.093 nan 8.280 nan 0.000 0.418 45 S N -1.472 114.189 115.700 -0.066 0.000 2.667 45 S HA 0.571 5.040 4.470 -0.002 0.000 0.292 45 S C 0.954 175.490 174.600 -0.107 0.000 1.126 45 S CA -0.890 57.275 58.200 -0.058 0.000 0.881 45 S CB 1.634 64.812 63.200 -0.036 0.000 1.132 45 S HN 0.010 nan 8.310 nan 0.000 0.492 46 I N 0.706 121.227 120.570 -0.082 0.000 2.614 46 I HA 0.016 4.185 4.170 -0.002 0.000 0.258 46 I C 2.437 178.501 176.117 -0.088 0.000 1.189 46 I CA 1.282 62.526 61.300 -0.092 0.000 1.462 46 I CB -1.145 36.820 38.000 -0.059 0.000 1.092 46 I HN 0.824 nan 8.210 nan 0.000 0.442 47 R N 0.678 121.139 120.500 -0.065 0.000 2.223 47 R HA 0.031 4.370 4.340 -0.002 0.000 0.198 47 R C -0.267 176.005 176.300 -0.048 0.000 0.984 47 R CA 0.678 56.753 56.100 -0.042 0.000 1.018 47 R CB 0.486 30.773 30.300 -0.021 0.000 0.945 47 R HN 0.227 nan 8.270 nan 0.000 0.479 48 D N 1.022 121.374 120.400 -0.079 0.000 2.517 48 D HA 0.133 4.772 4.640 -0.002 0.000 0.263 48 D C -2.201 173.988 176.300 -0.185 0.000 1.233 48 D CA -1.273 52.680 54.000 -0.079 0.000 0.849 48 D CB 2.043 42.828 40.800 -0.025 0.000 1.261 48 D HN 0.139 nan 8.370 nan 0.000 0.516 49 P HA -0.045 nan 4.420 nan 0.000 0.220 49 P C 0.345 177.203 177.300 -0.737 0.000 1.152 49 P CA 0.492 63.190 63.100 -0.670 0.000 0.812 49 P CB 0.333 31.396 31.700 -1.061 0.000 0.792 50 F N 0.850 120.716 119.950 -0.140 0.000 2.399 50 F HA 0.268 4.794 4.527 -0.001 0.000 0.334 50 F C 1.671 177.417 175.800 -0.091 0.000 1.097 50 F CA -0.968 56.949 58.000 -0.137 0.000 1.076 50 F CB 0.652 39.606 39.000 -0.077 0.000 1.162 50 F HN -0.251 nan 8.300 nan 0.000 0.495 51 T N -0.562 114.059 114.554 0.112 0.000 2.802 51 T HA 0.313 4.662 4.350 -0.002 0.000 0.305 51 T C 1.185 175.941 174.700 0.093 0.000 1.053 51 T CA -0.283 61.873 62.100 0.093 0.000 1.058 51 T CB 1.285 70.212 68.868 0.099 0.000 0.988 51 T HN 0.725 nan 8.240 nan 0.000 0.539 52 A N 1.478 124.342 122.820 0.074 0.000 1.908 52 A HA 0.106 4.425 4.320 -0.002 0.000 0.218 52 A C 2.544 180.149 177.584 0.035 0.000 1.181 52 A CA 1.913 53.983 52.037 0.056 0.000 0.627 52 A CB -1.750 17.282 19.000 0.054 0.000 0.818 52 A HN 1.131 nan 8.150 nan 0.000 0.445 53 G N -0.537 108.285 108.800 0.037 0.000 2.442 53 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.219 53 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.219 53 G C 1.409 176.310 174.900 0.001 0.000 1.141 53 G CA 1.050 46.162 45.100 0.020 0.000 0.763 53 G HN 0.683 nan 8.290 nan 0.000 0.554 54 E N 0.032 120.239 120.200 0.013 0.000 2.106 54 E HA -0.040 4.309 4.350 -0.002 0.000 0.192 54 E C 2.720 179.273 176.600 -0.079 0.000 0.984 54 E CA 0.450 56.833 56.400 -0.027 0.000 0.806 54 E CB -0.075 29.631 29.700 0.010 0.000 0.750 54 E HN 0.333 nan 8.360 nan 0.000 0.458 55 R N 0.342 120.818 120.500 -0.040 0.000 2.115 55 R HA -0.053 4.286 4.340 -0.002 0.000 0.226 55 R C 2.339 178.578 176.300 -0.101 0.000 1.100 55 R CA 0.624 56.683 56.100 -0.068 0.000 0.980 55 R CB -0.119 30.178 30.300 -0.004 0.000 0.875 55 R HN 0.033 nan 8.270 nan 0.000 0.445 56 V N 0.875 120.749 119.914 -0.066 0.000 2.407 56 V HA -0.252 3.867 4.120 -0.002 0.000 0.248 56 V C 2.292 178.323 176.094 -0.104 0.000 1.055 56 V CA 1.466 63.723 62.300 -0.073 0.000 1.049 56 V CB -0.271 31.534 31.823 -0.030 0.000 0.662 56 V HN 0.293 nan 8.190 nan 0.000 0.455 57 M N -1.262 118.281 119.600 -0.094 0.000 2.175 57 M HA -0.095 4.384 4.480 -0.002 0.000 0.264 57 M C 2.177 178.386 176.300 -0.152 0.000 1.063 57 M CA 1.775 57.014 55.300 -0.102 0.000 1.119 57 M CB -0.920 31.636 32.600 -0.074 0.000 1.377 57 M HN 0.318 nan 8.290 nan 0.000 0.415 58 M N -0.544 118.944 119.600 -0.186 0.000 2.108 58 M HA -0.236 4.243 4.480 -0.002 0.000 0.261 58 M C 2.083 178.142 176.300 -0.402 0.000 1.066 58 M CA 1.392 56.554 55.300 -0.230 0.000 1.107 58 M CB -0.619 31.860 32.600 -0.202 0.000 1.356 58 M HN 0.133 nan 8.290 nan 0.000 0.406 59 L N -0.155 120.771 121.223 -0.495 0.000 1.994 59 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 59 L C 2.596 179.156 176.870 -0.517 0.000 1.071 59 L CA 1.913 56.295 54.840 -0.763 0.000 0.745 59 L CB -1.035 40.693 42.059 -0.551 0.000 0.892 59 L HN 0.259 nan 8.230 nan 0.000 0.431 60 T N -0.690 113.699 114.554 -0.275 0.000 2.684 60 T HA -0.191 4.158 4.350 -0.002 0.000 0.267 60 T C 1.930 176.557 174.700 -0.122 0.000 1.036 60 T CA 1.268 63.294 62.100 -0.125 0.000 1.148 60 T CB -0.078 68.755 68.868 -0.057 0.000 0.863 60 T HN 0.195 nan 8.240 nan 0.000 0.436 61 K N 1.149 121.464 120.400 -0.141 0.000 2.062 61 K HA 0.138 4.457 4.320 -0.002 0.000 0.205 61 K C 2.640 179.174 176.600 -0.110 0.000 1.051 61 K CA 1.121 57.349 56.287 -0.100 0.000 0.941 61 K CB -0.610 31.841 32.500 -0.082 0.000 0.719 61 K HN 0.348 nan 8.250 nan 0.000 0.440 62 A N 1.946 124.653 122.820 -0.188 0.000 1.858 62 A HA -0.127 4.192 4.320 -0.002 0.000 0.216 62 A C 2.362 179.882 177.584 -0.107 0.000 1.190 62 A CA 1.301 53.260 52.037 -0.130 0.000 0.617 62 A CB -0.801 18.102 19.000 -0.162 0.000 0.827 62 A HN 0.166 nan 8.150 nan 0.000 0.443 63 L N -0.737 120.358 121.223 -0.212 0.000 2.046 63 L HA -0.170 4.169 4.340 -0.002 0.000 0.208 63 L C 2.891 179.739 176.870 -0.038 0.000 1.077 63 L CA 1.502 56.249 54.840 -0.155 0.000 0.747 63 L CB -0.590 41.248 42.059 -0.369 0.000 0.896 63 L HN 0.484 nan 8.230 nan 0.000 0.432 64 S N -0.190 115.496 115.700 -0.024 0.000 2.348 64 S HA -0.274 4.195 4.470 -0.002 0.000 0.221 64 S C 2.001 176.598 174.600 -0.005 0.000 1.033 64 S CA 1.810 60.013 58.200 0.006 0.000 1.010 64 S CB -0.196 63.002 63.200 -0.003 0.000 0.891 64 S HN 0.517 nan 8.310 nan 0.000 0.442 65 E N 0.648 120.839 120.200 -0.016 0.000 2.130 65 E HA -0.173 4.176 4.350 -0.002 0.000 0.196 65 E C 1.200 177.801 176.600 0.002 0.000 0.998 65 E CA 1.211 57.608 56.400 -0.006 0.000 0.806 65 E CB -0.280 29.417 29.700 -0.005 0.000 0.738 65 E HN 0.540 nan 8.360 nan 0.000 0.459 66 N N -0.244 118.458 118.700 0.003 0.000 2.362 66 N HA 0.009 4.748 4.740 -0.002 0.000 0.204 66 N C 0.494 176.009 175.510 0.008 0.000 1.166 66 N CA 0.619 53.674 53.050 0.008 0.000 0.831 66 N CB 0.698 39.192 38.487 0.013 0.000 1.008 66 N HN 0.358 nan 8.380 nan 0.000 0.472 67 G N 1.501 110.307 108.800 0.009 0.000 2.203 67 G HA2 -0.289 3.670 3.960 -0.002 0.000 0.263 67 G HA3 -0.289 3.670 3.960 -0.002 0.000 0.263 67 G C 0.115 175.028 174.900 0.022 0.000 1.012 67 G CA -0.012 45.096 45.100 0.012 0.000 0.749 67 G HN 0.368 nan 8.290 nan 0.000 0.512 68 I N 1.742 122.336 120.570 0.040 0.000 2.337 68 I HA 0.257 4.426 4.170 -0.002 0.000 0.291 68 I C -1.663 174.521 176.117 0.111 0.000 1.046 68 I CA -2.203 59.141 61.300 0.073 0.000 1.324 68 I CB 1.083 39.135 38.000 0.087 0.000 1.409 68 I HN -0.110 nan 8.210 nan 0.000 0.494 69 P HA 0.019 nan 4.420 nan 0.000 0.266 69 P C 0.454 177.692 177.300 -0.102 0.000 1.195 69 P CA -0.099 62.992 63.100 -0.015 0.000 0.768 69 P CB 0.903 32.577 31.700 -0.043 0.000 0.838 70 A N 2.899 125.588 122.820 -0.218 0.000 1.978 70 A HA -0.191 4.128 4.320 -0.002 0.000 0.220 70 A C 2.016 179.172 177.584 -0.712 0.000 1.170 70 A CA 2.119 53.802 52.037 -0.590 0.000 0.636 70 A CB -1.600 17.186 19.000 -0.357 0.000 0.810 70 A HN 0.616 nan 8.150 nan 0.000 0.448 71 S N -0.644 114.816 115.700 -0.399 0.000 2.547 71 S HA -0.055 4.414 4.470 -0.002 0.000 0.235 71 S C 1.532 175.925 174.600 -0.345 0.000 0.980 71 S CA 0.781 58.770 58.200 -0.351 0.000 0.941 71 S CB -0.335 62.748 63.200 -0.196 0.000 0.763 71 S HN 0.634 nan 8.310 nan 0.000 0.532 72 R N 0.183 120.491 120.500 -0.321 0.000 2.317 72 R HA 0.238 4.577 4.340 -0.002 0.000 0.208 72 R C -0.360 175.883 176.300 -0.094 0.000 0.914 72 R CA 0.212 56.228 56.100 -0.139 0.000 1.060 72 R CB 0.104 30.411 30.300 0.012 0.000 1.015 72 R HN 0.765 nan 8.270 nan 0.000 0.498 73 Y N -3.187 116.959 120.300 -0.257 0.000 2.670 73 Y HA 0.521 5.071 4.550 -0.001 0.000 0.334 73 Y C -1.478 174.167 175.900 -0.424 0.000 1.185 73 Y CA -2.210 55.759 58.100 -0.218 0.000 1.053 73 Y CB 0.645 39.050 38.460 -0.092 0.000 1.298 73 Y HN -0.225 nan 8.280 nan 0.000 0.459 74 Y N 1.447 121.858 120.300 0.184 0.000 2.462 74 Y HA 0.701 5.250 4.550 -0.002 0.000 0.346 74 Y C -0.601 175.397 175.900 0.164 0.000 0.976 74 Y CA -1.378 56.779 58.100 0.095 0.000 1.044 74 Y CB 2.212 40.694 38.460 0.036 0.000 1.230 74 Y HN 0.542 nan 8.280 nan 0.000 0.455 75 I N 5.071 125.790 120.570 0.248 0.000 2.382 75 I HA 0.418 4.587 4.170 -0.002 0.000 0.285 75 I C -0.932 175.246 176.117 0.100 0.000 1.007 75 I CA -0.378 61.009 61.300 0.146 0.000 1.142 75 I CB 0.944 39.003 38.000 0.098 0.000 1.289 75 I HN 0.470 nan 8.210 nan 0.000 0.453 76 I N 8.238 128.850 120.570 0.070 0.000 2.439 76 I HA 0.339 4.508 4.170 -0.002 0.000 0.283 76 I C -2.510 173.621 176.117 0.023 0.000 1.023 76 I CA -1.985 59.337 61.300 0.038 0.000 1.100 76 I CB 2.105 40.113 38.000 0.014 0.000 1.238 76 I HN 0.196 nan 8.210 nan 0.000 0.445 77 P HA 0.189 nan 4.420 nan 0.000 0.276 77 P C -0.846 176.478 177.300 0.041 0.000 1.230 77 P CA -0.203 62.921 63.100 0.040 0.000 0.776 77 P CB 1.064 32.789 31.700 0.041 0.000 0.888 78 V N 4.168 124.129 119.914 0.078 0.000 2.482 78 V HA 0.207 4.326 4.120 -0.002 0.000 0.295 78 V C 0.173 176.396 176.094 0.215 0.000 1.026 78 V CA -0.611 61.755 62.300 0.109 0.000 0.856 78 V CB 1.425 33.303 31.823 0.092 0.000 1.001 78 V HN 0.493 nan 8.190 nan 0.000 0.424 79 Q N 2.154 122.106 119.800 0.253 0.000 2.417 79 Q HA 0.260 4.599 4.340 -0.002 0.000 0.241 79 Q C -0.673 175.511 176.000 0.305 0.000 1.008 79 Q CA -0.488 55.453 55.803 0.230 0.000 0.901 79 Q CB 0.985 29.826 28.738 0.172 0.000 1.259 79 Q HN 0.604 nan 8.270 nan 0.000 0.489 80 D N 1.087 121.599 120.400 0.186 0.000 2.358 80 D HA 0.386 5.025 4.640 -0.002 0.000 0.244 80 D C 0.080 176.404 176.300 0.041 0.000 1.163 80 D CA -0.067 54.022 54.000 0.149 0.000 0.945 80 D CB 0.716 41.547 40.800 0.051 0.000 1.152 80 D HN 0.429 nan 8.370 nan 0.000 0.451 81 I N -3.172 117.396 120.570 -0.003 0.000 3.145 81 I HA 0.354 4.523 4.170 -0.002 0.000 0.313 81 I C 0.914 177.006 176.117 -0.043 0.000 1.122 81 I CA -0.906 60.347 61.300 -0.077 0.000 0.987 81 I CB 2.402 40.277 38.000 -0.208 0.000 1.236 81 I HN 0.225 nan 8.210 nan 0.000 0.453 82 E N 0.990 121.166 120.200 -0.041 0.000 2.107 82 E HA 0.007 4.356 4.350 -0.002 0.000 0.191 82 E C -0.167 176.417 176.600 -0.026 0.000 0.982 82 E CA 0.857 57.239 56.400 -0.030 0.000 0.809 82 E CB 0.236 29.922 29.700 -0.023 0.000 0.756 82 E HN 0.725 nan 8.360 nan 0.000 0.459 83 C N 2.254 121.545 119.300 -0.015 0.000 2.223 83 C HA 0.275 4.734 4.460 -0.002 0.000 0.324 83 C C 1.111 176.115 174.990 0.023 0.000 1.196 83 C CA -1.146 57.871 59.018 -0.001 0.000 1.628 83 C CB -0.272 27.472 27.740 0.006 0.000 2.229 83 C HN 0.404 nan 8.230 nan 0.000 0.486 84 N N 2.373 121.073 118.700 0.000 0.000 2.205 84 N HA -0.136 4.603 4.740 -0.002 0.000 0.186 84 N C 1.859 177.408 175.510 0.065 0.000 1.015 84 N CA 1.474 54.530 53.050 0.009 0.000 0.862 84 N CB -0.074 38.387 38.487 -0.043 0.000 0.986 84 N HN 0.844 nan 8.380 nan 0.000 0.429 85 A N 0.402 123.247 122.820 0.041 0.000 2.121 85 A HA 0.002 4.321 4.320 -0.002 0.000 0.218 85 A C 1.982 179.599 177.584 0.054 0.000 1.154 85 A CA 0.726 52.788 52.037 0.042 0.000 0.679 85 A CB -0.282 18.733 19.000 0.024 0.000 0.795 85 A HN 0.247 nan 8.150 nan 0.000 0.458 86 L N -3.264 118.003 121.223 0.073 0.000 2.640 86 L HA 0.081 4.420 4.340 -0.002 0.000 0.230 86 L C 1.921 178.866 176.870 0.124 0.000 1.123 86 L CA -0.186 54.697 54.840 0.070 0.000 0.900 86 L CB -0.195 41.890 42.059 0.043 0.000 1.146 86 L HN 0.677 nan 8.230 nan 0.000 0.484 87 W N 0.767 122.038 121.300 -0.048 0.000 2.388 87 W HA -0.135 4.524 4.660 -0.001 0.000 0.294 87 W C 2.068 178.563 176.519 -0.040 0.000 1.212 87 W CA 1.253 58.588 57.345 -0.017 0.000 1.271 87 W CB -0.017 29.421 29.460 -0.037 0.000 1.126 87 W HN -0.184 nan 8.180 nan 0.000 0.535 88 V N 1.053 120.881 119.914 -0.142 0.000 2.332 88 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 88 V C 2.434 178.368 176.094 -0.266 0.000 1.055 88 V CA 2.206 64.196 62.300 -0.517 0.000 1.038 88 V CB -1.611 29.904 31.823 -0.512 0.000 0.651 88 V HN 0.405 nan 8.190 nan 0.000 0.450 89 G N -1.313 107.424 108.800 -0.104 0.000 2.432 89 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.219 89 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.219 89 G C 1.419 176.302 174.900 -0.029 0.000 1.135 89 G CA 1.180 46.258 45.100 -0.037 0.000 0.767 89 G HN 0.672 nan 8.290 nan 0.000 0.550 90 H N 0.445 119.417 119.070 -0.164 0.000 2.353 90 H HA 0.031 4.586 4.556 -0.001 0.000 0.300 90 H C 2.429 177.625 175.328 -0.221 0.000 1.090 90 H CA 1.208 57.160 56.048 -0.160 0.000 1.327 90 H CB -0.068 29.611 29.762 -0.139 0.000 1.383 90 H HN 0.203 nan 8.280 nan 0.000 0.508 91 I N 0.855 121.167 120.570 -0.431 0.000 2.252 91 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 91 I C 2.199 178.234 176.117 -0.137 0.000 1.102 91 I CA 1.310 62.361 61.300 -0.415 0.000 1.385 91 I CB -0.855 36.829 38.000 -0.527 0.000 1.064 91 I HN 0.326 nan 8.210 nan 0.000 0.414 92 K N 0.163 120.541 120.400 -0.036 0.000 2.063 92 K HA -0.204 4.115 4.320 -0.002 0.000 0.208 92 K C 2.127 178.714 176.600 -0.020 0.000 1.048 92 K CA 1.425 57.741 56.287 0.048 0.000 0.928 92 K CB -0.207 32.299 32.500 0.010 0.000 0.713 92 K HN 0.259 nan 8.250 nan 0.000 0.442 93 M N 0.751 120.313 119.600 -0.063 0.000 2.149 93 M HA -0.164 4.315 4.480 -0.002 0.000 0.261 93 M C 1.420 177.669 176.300 -0.085 0.000 1.064 93 M CA 1.626 56.888 55.300 -0.064 0.000 1.102 93 M CB 0.115 32.684 32.600 -0.052 0.000 1.369 93 M HN 0.109 nan 8.290 nan 0.000 0.408 94 L N -0.048 121.092 121.223 -0.139 0.000 2.567 94 L HA 0.123 4.462 4.340 -0.002 0.000 0.225 94 L C 0.905 177.718 176.870 -0.094 0.000 1.119 94 L CA -0.038 54.721 54.840 -0.135 0.000 0.871 94 L CB -0.233 41.691 42.059 -0.226 0.000 1.036 94 L HN 0.355 nan 8.230 nan 0.000 0.459 95 T N -4.077 110.439 114.554 -0.063 0.000 2.907 95 T HA 0.605 4.954 4.350 -0.002 0.000 0.290 95 T C -2.679 171.988 174.700 -0.054 0.000 1.066 95 T CA -1.932 60.134 62.100 -0.056 0.000 1.012 95 T CB 1.851 70.721 68.868 0.002 0.000 1.184 95 T HN -0.311 nan 8.240 nan 0.000 0.522 96 P HA 0.408 nan 4.420 nan 0.000 0.274 96 P C -2.613 174.682 177.300 -0.009 0.000 1.246 96 P CA -1.276 61.730 63.100 -0.157 0.000 0.795 96 P CB -0.539 30.917 31.700 -0.406 0.000 1.006 97 P HA 0.163 nan 4.420 nan 0.000 0.269 97 P C -1.023 176.297 177.300 0.033 0.000 1.209 97 P CA 0.275 63.323 63.100 -0.086 0.000 0.776 97 P CB 0.108 31.759 31.700 -0.081 0.000 0.876 98 F N -1.134 118.838 119.950 0.037 0.000 2.599 98 F HA 0.536 5.062 4.527 -0.002 0.000 0.311 98 F C 0.363 176.242 175.800 0.131 0.000 1.076 98 F CA -0.860 57.169 58.000 0.049 0.000 0.937 98 F CB 1.036 40.030 39.000 -0.011 0.000 1.282 98 F HN 0.121 nan 8.300 nan 0.000 0.460 99 D N 0.424 120.998 120.400 0.291 0.000 2.324 99 D HA 0.108 4.747 4.640 -0.002 0.000 0.212 99 D C 0.152 176.595 176.300 0.238 0.000 0.984 99 D CA 0.746 54.868 54.000 0.203 0.000 0.885 99 D CB 0.495 41.368 40.800 0.123 0.000 0.996 99 D HN 0.462 nan 8.370 nan 0.000 0.505 100 R N 0.363 120.993 120.500 0.217 0.000 2.698 100 R HA 0.574 4.913 4.340 -0.002 0.000 0.275 100 R C -1.194 175.001 176.300 -0.175 0.000 1.001 100 R CA -0.682 55.421 56.100 0.005 0.000 0.896 100 R CB 2.985 33.183 30.300 -0.170 0.000 1.218 100 R HN -0.219 nan 8.270 nan 0.000 0.462 101 V N 2.576 122.267 119.914 -0.373 0.000 2.495 101 V HA 0.430 4.549 4.120 -0.002 0.000 0.298 101 V C -1.227 174.537 176.094 -0.549 0.000 1.031 101 V CA -0.772 61.218 62.300 -0.517 0.000 0.871 101 V CB 1.384 32.765 31.823 -0.737 0.000 0.988 101 V HN 0.586 nan 8.190 nan 0.000 0.432 102 Y N 2.538 122.745 120.300 -0.155 0.000 2.328 102 Y HA 0.711 5.260 4.550 -0.002 0.000 0.336 102 Y C 0.358 176.233 175.900 -0.042 0.000 0.960 102 Y CA -0.267 57.794 58.100 -0.065 0.000 1.134 102 Y CB 2.107 40.544 38.460 -0.039 0.000 1.166 102 Y HN 0.619 nan 8.280 nan 0.000 0.464 103 S N 1.049 116.820 115.700 0.118 0.000 2.542 103 S HA 0.550 5.019 4.470 -0.002 0.000 0.276 103 S C 0.180 174.842 174.600 0.102 0.000 1.148 103 S CA -0.127 58.139 58.200 0.111 0.000 0.886 103 S CB 1.017 64.280 63.200 0.106 0.000 1.109 103 S HN 0.879 nan 8.310 nan 0.000 0.458 104 G N 2.200 111.060 108.800 0.101 0.000 3.159 104 G HA2 0.144 4.103 3.960 -0.002 0.000 0.232 104 G HA3 0.144 4.103 3.960 -0.002 0.000 0.232 104 G C 0.224 175.168 174.900 0.073 0.000 1.116 104 G CA -0.259 44.892 45.100 0.084 0.000 0.767 104 G HN 0.614 nan 8.290 nan 0.000 0.547 105 N N 1.142 119.889 118.700 0.079 0.000 2.408 105 N HA 0.197 4.936 4.740 -0.002 0.000 0.257 105 N C -1.692 173.851 175.510 0.055 0.000 1.064 105 N CA -1.564 51.522 53.050 0.059 0.000 0.952 105 N CB 2.405 40.925 38.487 0.054 0.000 1.093 105 N HN -0.164 nan 8.380 nan 0.000 0.490 106 P HA -0.171 nan 4.420 nan 0.000 0.215 106 P C 1.625 178.945 177.300 0.034 0.000 1.157 106 P CA 0.670 63.792 63.100 0.037 0.000 0.874 106 P CB 0.292 32.005 31.700 0.022 0.000 0.790 107 L N -0.340 120.884 121.223 0.001 0.000 1.994 107 L HA -0.139 4.200 4.340 -0.002 0.000 0.208 107 L C 2.197 179.073 176.870 0.008 0.000 1.071 107 L CA 1.933 56.757 54.840 -0.027 0.000 0.745 107 L CB -1.332 40.665 42.059 -0.102 0.000 0.892 107 L HN -0.190 nan 8.230 nan 0.000 0.431 108 V N -0.178 119.748 119.914 0.021 0.000 2.332 108 V HA -0.366 3.753 4.120 -0.002 0.000 0.248 108 V C 2.626 178.910 176.094 0.316 0.000 1.055 108 V CA 2.151 64.569 62.300 0.197 0.000 1.038 108 V CB -0.796 31.173 31.823 0.243 0.000 0.651 108 V HN 0.588 nan 8.190 nan 0.000 0.450 109 Q N -0.527 119.390 119.800 0.195 0.000 2.050 109 Q HA -0.262 4.077 4.340 -0.002 0.000 0.202 109 Q C 2.494 178.607 176.000 0.188 0.000 0.980 109 Q CA 1.913 57.827 55.803 0.184 0.000 0.840 109 Q CB -0.270 28.536 28.738 0.113 0.000 0.898 109 Q HN 0.415 nan 8.270 nan 0.000 0.424 110 R N 0.893 121.473 120.500 0.134 0.000 2.092 110 R HA -0.067 4.272 4.340 -0.002 0.000 0.231 110 R C 1.922 178.295 176.300 0.123 0.000 1.119 110 R CA 1.235 57.400 56.100 0.109 0.000 0.970 110 R CB -0.459 29.880 30.300 0.065 0.000 0.864 110 R HN 0.235 nan 8.270 nan 0.000 0.440 111 L N -0.950 120.349 121.223 0.125 0.000 2.017 111 L HA -0.110 4.229 4.340 -0.002 0.000 0.208 111 L C 2.140 179.062 176.870 0.087 0.000 1.073 111 L CA 1.434 56.324 54.840 0.083 0.000 0.745 111 L CB -0.477 41.626 42.059 0.073 0.000 0.894 111 L HN 0.146 nan 8.230 nan 0.000 0.432 112 F N -0.713 119.347 119.950 0.183 0.000 2.234 112 F HA -0.207 4.319 4.527 -0.002 0.000 0.299 112 F C 2.931 178.861 175.800 0.216 0.000 1.087 112 F CA 1.457 59.564 58.000 0.179 0.000 1.340 112 F CB -0.246 38.816 39.000 0.103 0.000 1.031 112 F HN 0.013 nan 8.300 nan 0.000 0.500 113 S N -0.072 115.822 115.700 0.322 0.000 2.368 113 S HA -0.189 4.280 4.470 -0.002 0.000 0.224 113 S C 1.922 176.626 174.600 0.173 0.000 1.029 113 S CA 1.430 59.764 58.200 0.224 0.000 0.988 113 S CB -0.266 63.028 63.200 0.155 0.000 0.838 113 S HN 0.425 nan 8.310 nan 0.000 0.462 114 E N 0.016 120.301 120.200 0.142 0.000 2.268 114 E HA -0.131 4.218 4.350 -0.002 0.000 0.195 114 E C 1.057 177.722 176.600 0.109 0.000 0.995 114 E CA 1.021 57.481 56.400 0.100 0.000 0.836 114 E CB -0.098 29.645 29.700 0.073 0.000 0.763 114 E HN 0.501 nan 8.360 nan 0.000 0.491 115 D N -1.010 119.490 120.400 0.166 0.000 2.349 115 D HA 0.020 4.659 4.640 -0.002 0.000 0.224 115 D C 0.816 177.227 176.300 0.185 0.000 1.029 115 D CA 0.759 54.871 54.000 0.188 0.000 0.879 115 D CB 0.233 41.188 40.800 0.257 0.000 0.906 115 D HN 0.228 nan 8.370 nan 0.000 0.528 116 G N -0.626 108.268 108.800 0.156 0.000 2.131 116 G HA2 -0.276 3.683 3.960 -0.002 0.000 0.223 116 G HA3 -0.276 3.683 3.960 -0.002 0.000 0.223 116 G C -0.220 174.681 174.900 0.002 0.000 0.990 116 G CA -0.088 45.037 45.100 0.041 0.000 0.671 116 G HN 0.311 nan 8.290 nan 0.000 0.521 117 Y N 0.555 120.938 120.300 0.139 0.000 2.352 117 Y HA 0.567 5.115 4.550 -0.002 0.000 0.326 117 Y C 0.901 176.849 175.900 0.079 0.000 1.166 117 Y CA -0.705 57.474 58.100 0.132 0.000 1.182 117 Y CB 1.018 39.624 38.460 0.244 0.000 1.216 117 Y HN 0.153 nan 8.280 nan 0.000 0.474 118 E N 1.673 121.982 120.200 0.180 0.000 2.229 118 E HA 0.389 4.738 4.350 -0.002 0.000 0.283 118 E C -1.283 175.339 176.600 0.036 0.000 1.030 118 E CA -0.373 56.073 56.400 0.078 0.000 0.836 118 E CB 1.097 30.811 29.700 0.024 0.000 1.068 118 E HN 0.291 nan 8.360 nan 0.000 0.401 119 V N 3.285 123.209 119.914 0.018 0.000 2.495 119 V HA 0.294 4.413 4.120 -0.002 0.000 0.298 119 V C -0.061 175.994 176.094 -0.064 0.000 1.031 119 V CA -0.721 61.551 62.300 -0.046 0.000 0.871 119 V CB 2.081 33.925 31.823 0.036 0.000 0.988 119 V HN 0.658 nan 8.190 nan 0.000 0.432 120 T N 3.710 118.177 114.554 -0.144 0.000 2.797 120 T HA 0.631 4.979 4.350 -0.002 0.000 0.279 120 T C 0.073 174.806 174.700 0.054 0.000 0.991 120 T CA -0.265 61.807 62.100 -0.046 0.000 0.979 120 T CB 1.557 70.388 68.868 -0.062 0.000 0.943 120 T HN 0.882 nan 8.240 nan 0.000 0.444 121 A N 5.110 127.975 122.820 0.076 0.000 2.690 121 A HA 0.631 4.950 4.320 -0.002 0.000 0.342 121 A C -2.321 175.323 177.584 0.101 0.000 1.410 121 A CA -1.506 50.585 52.037 0.091 0.000 0.958 121 A CB -0.452 18.588 19.000 0.067 0.000 1.153 121 A HN 0.526 nan 8.150 nan 0.000 0.497 122 P HA 0.253 nan 4.420 nan 0.000 0.267 122 P C -2.476 174.868 177.300 0.074 0.000 1.201 122 P CA -0.489 62.672 63.100 0.102 0.000 0.775 122 P CB -0.160 31.595 31.700 0.092 0.000 0.854 123 P HA 0.084 nan 4.420 nan 0.000 0.268 123 P C -0.545 176.797 177.300 0.070 0.000 1.204 123 P CA 0.162 63.292 63.100 0.050 0.000 0.768 123 P CB 0.297 32.020 31.700 0.038 0.000 0.842 124 L N 3.108 124.368 121.223 0.061 0.000 2.410 124 L HA 0.212 4.551 4.340 -0.002 0.000 0.273 124 L C 0.498 177.437 176.870 0.115 0.000 1.152 124 L CA -0.378 54.514 54.840 0.088 0.000 0.855 124 L CB -0.127 41.962 42.059 0.050 0.000 1.129 124 L HN 0.324 nan 8.230 nan 0.000 0.463 125 F N 4.293 124.244 119.950 0.002 0.000 2.413 125 F HA 0.258 4.784 4.527 -0.001 0.000 0.359 125 F C -0.165 175.635 175.800 -0.000 0.000 1.122 125 F CA -0.711 57.282 58.000 -0.012 0.000 1.160 125 F CB -0.286 38.807 39.000 0.155 0.000 1.146 125 F HN 0.287 nan 8.300 nan 0.000 0.514 126 Y N 5.138 125.174 120.300 -0.440 0.000 3.037 126 Y HA -0.331 4.218 4.550 -0.002 0.000 0.204 126 Y C 1.735 177.405 175.900 -0.383 0.000 1.275 126 Y CA 1.082 58.822 58.100 -0.599 0.000 1.066 126 Y CB -1.285 36.443 38.460 -1.221 0.000 1.305 126 Y HN 0.662 nan 8.280 nan 0.000 0.499 127 R N -0.889 119.544 120.500 -0.111 0.000 2.185 127 R HA -0.219 4.120 4.340 -0.002 0.000 0.247 127 R C 0.977 177.239 176.300 -0.063 0.000 1.159 127 R CA 2.135 58.205 56.100 -0.051 0.000 0.988 127 R CB -0.185 30.095 30.300 -0.033 0.000 0.871 127 R HN 0.312 nan 8.270 nan 0.000 0.458 128 D N 0.490 120.840 120.400 -0.084 0.000 2.347 128 D HA -0.055 4.584 4.640 -0.002 0.000 0.213 128 D C 1.731 177.978 176.300 -0.088 0.000 0.985 128 D CA 1.025 54.982 54.000 -0.072 0.000 0.879 128 D CB 0.157 40.919 40.800 -0.062 0.000 0.919 128 D HN 0.632 nan 8.370 nan 0.000 0.526 129 R N -1.122 119.290 120.500 -0.147 0.000 2.412 129 R HA 0.090 4.429 4.340 -0.002 0.000 0.212 129 R C 0.542 176.839 176.300 -0.006 0.000 0.878 129 R CA -0.188 55.837 56.100 -0.126 0.000 1.022 129 R CB -0.143 30.011 30.300 -0.244 0.000 1.265 129 R HN 0.085 nan 8.270 nan 0.000 0.620 130 Y N 3.430 123.611 120.300 -0.198 0.000 2.724 130 Y HA 0.271 4.820 4.550 -0.001 0.000 0.332 130 Y C -0.031 175.471 175.900 -0.663 0.000 1.276 130 Y CA -0.810 57.027 58.100 -0.438 0.000 1.597 130 Y CB 0.627 38.951 38.460 -0.227 0.000 1.584 130 Y HN 0.159 nan 8.280 nan 0.000 0.478 131 S N -0.832 114.604 115.700 -0.439 0.000 2.536 131 S HA 0.427 4.896 4.470 -0.002 0.000 0.271 131 S C 0.754 175.315 174.600 -0.065 0.000 1.134 131 S CA -0.426 57.647 58.200 -0.212 0.000 0.897 131 S CB 1.453 64.626 63.200 -0.046 0.000 1.094 131 S HN 0.589 nan 8.310 nan 0.000 0.473 132 G N 1.804 110.708 108.800 0.174 0.000 2.442 132 G HA2 -0.145 3.814 3.960 -0.002 0.000 0.219 132 G HA3 -0.145 3.814 3.960 -0.002 0.000 0.219 132 G C 1.104 176.072 174.900 0.113 0.000 1.141 132 G CA 1.628 46.864 45.100 0.227 0.000 0.763 132 G HN 0.795 nan 8.290 nan 0.000 0.554 133 T N 0.654 115.252 114.554 0.073 0.000 2.684 133 T HA -0.141 4.208 4.350 -0.002 0.000 0.267 133 T C 2.207 176.927 174.700 0.033 0.000 1.036 133 T CA 1.759 63.884 62.100 0.041 0.000 1.148 133 T CB -0.175 68.710 68.868 0.029 0.000 0.863 133 T HN 0.437 nan 8.240 nan 0.000 0.436 134 E N 0.826 121.042 120.200 0.025 0.000 2.077 134 E HA -0.089 4.260 4.350 -0.002 0.000 0.193 134 E C 2.138 178.775 176.600 0.061 0.000 0.989 134 E CA 0.902 57.319 56.400 0.028 0.000 0.800 134 E CB -0.645 29.060 29.700 0.009 0.000 0.746 134 E HN 0.262 nan 8.360 nan 0.000 0.452 135 V N 1.040 121.002 119.914 0.080 0.000 2.287 135 V HA -0.287 3.832 4.120 -0.002 0.000 0.248 135 V C 2.423 178.568 176.094 0.086 0.000 1.053 135 V CA 2.424 64.807 62.300 0.138 0.000 1.027 135 V CB -0.506 31.425 31.823 0.180 0.000 0.646 135 V HN 0.284 nan 8.190 nan 0.000 0.447 136 R N -0.520 120.008 120.500 0.046 0.000 2.148 136 R HA -0.103 4.236 4.340 -0.002 0.000 0.227 136 R C 2.478 178.765 176.300 -0.022 0.000 1.103 136 R CA 1.123 57.210 56.100 -0.021 0.000 0.983 136 R CB -0.348 29.936 30.300 -0.027 0.000 0.874 136 R HN 0.464 nan 8.270 nan 0.000 0.451 137 R N 1.342 121.849 120.500 0.012 0.000 2.092 137 R HA -0.065 4.274 4.340 -0.002 0.000 0.231 137 R C 1.970 178.291 176.300 0.036 0.000 1.119 137 R CA 1.212 57.322 56.100 0.015 0.000 0.970 137 R CB 0.060 30.372 30.300 0.021 0.000 0.864 137 R HN 0.126 nan 8.270 nan 0.000 0.440 138 R N -0.135 120.411 120.500 0.076 0.000 2.115 138 R HA -0.021 4.318 4.340 -0.002 0.000 0.226 138 R C 2.360 178.756 176.300 0.159 0.000 1.100 138 R CA 1.609 57.797 56.100 0.147 0.000 0.980 138 R CB -0.183 30.258 30.300 0.235 0.000 0.875 138 R HN 0.302 nan 8.270 nan 0.000 0.445 139 M N 0.407 119.995 119.600 -0.021 0.000 2.132 139 M HA -0.150 4.329 4.480 -0.002 0.000 0.263 139 M C 2.177 178.418 176.300 -0.097 0.000 1.065 139 M CA 1.641 56.771 55.300 -0.284 0.000 1.122 139 M CB -0.260 32.016 32.600 -0.539 0.000 1.365 139 M HN 0.125 nan 8.290 nan 0.000 0.411 140 L N -0.198 120.991 121.223 -0.057 0.000 2.044 140 L HA -0.173 4.166 4.340 -0.002 0.000 0.205 140 L C 1.265 178.142 176.870 0.012 0.000 1.075 140 L CA 0.877 55.701 54.840 -0.027 0.000 0.747 140 L CB -0.464 41.578 42.059 -0.028 0.000 0.903 140 L HN 0.252 nan 8.230 nan 0.000 0.435 141 D N -0.732 119.687 120.400 0.031 0.000 2.325 141 D HA -0.017 4.622 4.640 -0.002 0.000 0.225 141 D C -0.097 176.242 176.300 0.066 0.000 1.096 141 D CA 0.282 54.307 54.000 0.041 0.000 0.844 141 D CB 0.083 40.904 40.800 0.035 0.000 0.925 141 D HN 0.141 nan 8.370 nan 0.000 0.513 142 D N -0.170 120.290 120.400 0.100 0.000 2.981 142 D HA -0.114 4.525 4.640 -0.002 0.000 0.223 142 D C 0.858 177.243 176.300 0.142 0.000 1.151 142 D CA 1.075 55.157 54.000 0.136 0.000 0.827 142 D CB -1.267 39.587 40.800 0.090 0.000 1.101 142 D HN 0.374 nan 8.370 nan 0.000 0.426 143 G N -0.051 108.846 108.800 0.162 0.000 2.535 143 G HA2 0.319 4.278 3.960 -0.002 0.000 0.282 143 G HA3 0.319 4.278 3.960 -0.002 0.000 0.282 143 G C -0.242 174.750 174.900 0.154 0.000 1.350 143 G CA -0.252 44.925 45.100 0.128 0.000 1.039 143 G HN 0.067 nan 8.290 nan 0.000 0.509 144 D N 0.351 120.793 120.400 0.071 0.000 2.483 144 D HA 0.082 4.721 4.640 -0.002 0.000 0.220 144 D C 1.385 177.708 176.300 0.037 0.000 1.173 144 D CA -0.774 53.214 54.000 -0.021 0.000 0.964 144 D CB -0.169 40.599 40.800 -0.053 0.000 1.046 144 D HN 0.497 nan 8.370 nan 0.000 0.517 145 W N 3.308 124.623 121.300 0.025 0.000 2.576 145 W HA 0.052 4.711 4.660 -0.002 0.000 0.275 145 W C 1.120 177.661 176.519 0.037 0.000 1.241 145 W CA -0.278 57.089 57.345 0.037 0.000 1.328 145 W CB -0.572 28.920 29.460 0.052 0.000 1.092 145 W HN 0.205 nan 8.180 nan 0.000 0.586 146 R N 1.662 121.759 120.500 -0.672 0.000 2.127 146 R HA -0.151 4.188 4.340 -0.002 0.000 0.238 146 R C 2.511 178.687 176.300 -0.208 0.000 1.134 146 R CA 2.271 58.007 56.100 -0.607 0.000 0.975 146 R CB -0.665 29.126 30.300 -0.849 0.000 0.865 146 R HN 0.220 nan 8.270 nan 0.000 0.447 147 S N 0.189 115.802 115.700 -0.145 0.000 2.522 147 S HA -0.006 4.463 4.470 -0.002 0.000 0.227 147 S C 1.645 176.254 174.600 0.016 0.000 0.986 147 S CA 0.513 58.676 58.200 -0.062 0.000 0.929 147 S CB 0.053 63.218 63.200 -0.058 0.000 0.769 147 S HN 0.068 nan 8.310 nan 0.000 0.529 148 L N 0.803 122.060 121.223 0.057 0.000 2.418 148 L HA 0.459 4.798 4.340 -0.002 0.000 0.218 148 L C 0.502 177.346 176.870 -0.044 0.000 1.125 148 L CA 0.754 55.637 54.840 0.072 0.000 0.835 148 L CB -0.733 41.411 42.059 0.140 0.000 0.953 148 L HN 0.407 nan 8.230 nan 0.000 0.454 149 L N -1.170 120.078 121.223 0.040 0.000 2.333 149 L HA 0.480 4.819 4.340 -0.002 0.000 0.269 149 L C -2.271 174.625 176.870 0.043 0.000 1.010 149 L CA -2.193 52.688 54.840 0.068 0.000 0.818 149 L CB 1.033 43.206 42.059 0.191 0.000 1.306 149 L HN -0.274 nan 8.230 nan 0.000 0.430 150 P HA 0.010 nan 4.420 nan 0.000 0.268 150 P C 0.126 177.459 177.300 0.054 0.000 1.208 150 P CA -0.094 63.045 63.100 0.066 0.000 0.777 150 P CB 0.610 32.387 31.700 0.127 0.000 0.875 151 E N 0.784 120.999 120.200 0.027 0.000 2.204 151 E HA -0.117 4.232 4.350 -0.002 0.000 0.194 151 E C 1.735 178.348 176.600 0.021 0.000 0.989 151 E CA 1.390 57.797 56.400 0.012 0.000 0.824 151 E CB -0.641 29.056 29.700 -0.005 0.000 0.756 151 E HN 0.508 nan 8.360 nan 0.000 0.477 152 S N 0.053 115.766 115.700 0.022 0.000 2.402 152 S HA -0.079 4.390 4.470 -0.002 0.000 0.229 152 S C 2.211 176.817 174.600 0.011 0.000 1.021 152 S CA 0.906 59.110 58.200 0.007 0.000 0.974 152 S CB -0.463 62.730 63.200 -0.011 0.000 0.800 152 S HN 0.050 nan 8.310 nan 0.000 0.484 153 V N 2.771 122.710 119.914 0.041 0.000 2.379 153 V HA -0.126 3.993 4.120 -0.002 0.000 0.245 153 V C 2.809 178.948 176.094 0.076 0.000 1.044 153 V CA 1.397 63.724 62.300 0.045 0.000 1.036 153 V CB -0.877 31.020 31.823 0.123 0.000 0.664 153 V HN 0.611 nan 8.190 nan 0.000 0.453 154 V N -0.925 119.063 119.914 0.124 0.000 2.332 154 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 154 V C 2.145 178.323 176.094 0.140 0.000 1.055 154 V CA 2.223 64.644 62.300 0.201 0.000 1.038 154 V CB -1.063 30.804 31.823 0.074 0.000 0.651 154 V HN 0.614 nan 8.190 nan 0.000 0.450 155 E N 0.577 120.816 120.200 0.066 0.000 2.110 155 E HA -0.132 4.217 4.350 -0.002 0.000 0.193 155 E C 2.342 178.961 176.600 0.032 0.000 0.988 155 E CA 1.596 58.023 56.400 0.045 0.000 0.804 155 E CB -0.332 29.379 29.700 0.018 0.000 0.745 155 E HN 0.582 nan 8.360 nan 0.000 0.458 156 V N 1.551 121.466 119.914 0.001 0.000 2.295 156 V HA -0.251 3.868 4.120 -0.002 0.000 0.246 156 V C 2.258 178.325 176.094 -0.046 0.000 1.049 156 V CA 1.500 63.776 62.300 -0.040 0.000 1.024 156 V CB -0.372 31.394 31.823 -0.096 0.000 0.648 156 V HN 0.264 nan 8.190 nan 0.000 0.447 157 I N 0.145 120.690 120.570 -0.042 0.000 2.264 157 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 157 I C 2.248 178.409 176.117 0.074 0.000 1.111 157 I CA 1.533 62.812 61.300 -0.035 0.000 1.382 157 I CB -0.467 37.528 38.000 -0.009 0.000 1.060 157 I HN 0.345 nan 8.210 nan 0.000 0.418 158 D N 0.790 121.264 120.400 0.124 0.000 2.097 158 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 158 D C 2.088 178.433 176.300 0.076 0.000 0.984 158 D CA 1.227 55.302 54.000 0.125 0.000 0.826 158 D CB -0.234 40.641 40.800 0.124 0.000 0.973 158 D HN 0.407 nan 8.370 nan 0.000 0.460 159 E N 0.354 120.584 120.200 0.050 0.000 2.153 159 E HA -0.103 4.246 4.350 -0.002 0.000 0.194 159 E C 2.012 178.636 176.600 0.040 0.000 0.988 159 E CA 0.560 56.982 56.400 0.037 0.000 0.811 159 E CB -0.093 29.619 29.700 0.020 0.000 0.746 159 E HN 0.482 nan 8.360 nan 0.000 0.466 160 I N -2.099 118.496 120.570 0.041 0.000 3.861 160 I HA 0.196 4.365 4.170 -0.002 0.000 0.329 160 I C -0.708 175.459 176.117 0.083 0.000 1.321 160 I CA -0.143 61.191 61.300 0.058 0.000 1.126 160 I CB -0.339 37.694 38.000 0.055 0.000 1.018 160 I HN -0.090 nan 8.210 nan 0.000 0.407 161 N N 1.709 120.458 118.700 0.080 0.000 2.727 161 N HA -0.190 4.549 4.740 -0.002 0.000 0.249 161 N C 1.180 176.746 175.510 0.093 0.000 1.048 161 N CA 0.552 53.652 53.050 0.084 0.000 0.714 161 N CB -1.347 37.185 38.487 0.076 0.000 0.959 161 N HN 0.722 nan 8.380 nan 0.000 0.544 162 G N -0.375 108.505 108.800 0.134 0.000 2.440 162 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.218 162 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.218 162 G C 1.423 176.339 174.900 0.027 0.000 1.154 162 G CA 1.195 46.426 45.100 0.218 0.000 0.767 162 G HN 0.305 nan 8.290 nan 0.000 0.552 163 V N 0.603 120.495 119.914 -0.036 0.000 2.358 163 V HA -0.145 3.974 4.120 -0.002 0.000 0.246 163 V C 2.536 178.609 176.094 -0.036 0.000 1.047 163 V CA 2.111 64.346 62.300 -0.108 0.000 1.035 163 V CB -0.400 31.361 31.823 -0.103 0.000 0.658 163 V HN 0.560 nan 8.190 nan 0.000 0.452 164 E N 0.531 120.741 120.200 0.017 0.000 2.085 164 E HA -0.287 4.062 4.350 -0.002 0.000 0.194 164 E C 2.443 179.079 176.600 0.060 0.000 0.994 164 E CA 1.566 57.991 56.400 0.042 0.000 0.801 164 E CB -0.091 29.644 29.700 0.058 0.000 0.743 164 E HN 0.509 nan 8.360 nan 0.000 0.453 165 R N 0.583 121.105 120.500 0.037 0.000 2.070 165 R HA -0.146 4.193 4.340 -0.002 0.000 0.232 165 R C 2.550 178.836 176.300 -0.023 0.000 1.138 165 R CA 1.682 57.795 56.100 0.020 0.000 0.936 165 R CB -0.476 29.800 30.300 -0.040 0.000 0.839 165 R HN 0.306 nan 8.270 nan 0.000 0.429 166 I N 0.951 121.460 120.570 -0.102 0.000 2.226 166 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 166 I C 1.958 178.044 176.117 -0.051 0.000 1.100 166 I CA 1.535 62.758 61.300 -0.129 0.000 1.374 166 I CB -0.018 37.856 38.000 -0.210 0.000 1.057 166 I HN 0.280 nan 8.210 nan 0.000 0.413 167 K N -0.645 119.742 120.400 -0.021 0.000 2.057 167 K HA -0.268 4.051 4.320 -0.002 0.000 0.207 167 K C 2.088 178.733 176.600 0.074 0.000 1.049 167 K CA 1.805 58.099 56.287 0.011 0.000 0.931 167 K CB -0.464 32.040 32.500 0.008 0.000 0.714 167 K HN 0.534 nan 8.250 nan 0.000 0.440 168 H N 0.854 119.909 119.070 -0.023 0.000 2.321 168 H HA -0.062 4.493 4.556 -0.002 0.000 0.300 168 H C 2.077 177.397 175.328 -0.014 0.000 1.087 168 H CA 1.131 57.173 56.048 -0.011 0.000 1.319 168 H CB 0.097 29.859 29.762 -0.000 0.000 1.379 168 H HN 0.050 nan 8.280 nan 0.000 0.501 169 L N 0.592 121.860 121.223 0.076 0.000 2.191 169 L HA -0.073 4.266 4.340 -0.002 0.000 0.212 169 L C 1.547 178.423 176.870 0.010 0.000 1.103 169 L CA 0.352 55.185 54.840 -0.011 0.000 0.769 169 L CB -0.306 41.723 42.059 -0.049 0.000 0.908 169 L HN 0.299 nan 8.230 nan 0.000 0.438 170 A N 0.000 122.833 122.820 0.021 0.000 2.254 170 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 170 A CA 0.000 52.043 52.037 0.010 0.000 0.836 170 A CB 0.000 18.997 19.000 -0.006 0.000 0.831 170 A HN 0.000 nan 8.150 nan 0.000 0.486