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 1lvm_1_A DATA FIRST_RESID -8 DATA SEQUENCE GHHHHHHHXG ESLFKGPRDY NPISSTICHL TNESDGHTTS LYGIGFGPFI DATA SEQUENCE ITNKHLFRRN NGTLLVQSLH GVFKVKNTTT LQQHLIDGRD MIIIRMPKDF DATA SEQUENCE PPFPQKLKFR EPQREERICL VTTNFQTKSM SSMVSDTSCT FPSSDGIFWK DATA SEQUENCE HWIQTKDGQC GSPLVSTRDG FIVGIHSASN FTNTNNYFTS VPKNFMELLT DATA SEQUENCE NQEAQQWVSG WRLNADSVLW GGHKVFMDKP 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 -8 G HA2 0.000 nan 3.960 nan 0.000 0.244 -8 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 -8 G C 0.000 175.017 174.900 0.195 0.000 0.946 -8 G CA 0.000 45.176 45.100 0.127 0.000 0.502 -7 H N 0.476 119.632 119.070 0.143 0.000 2.504 -7 H HA 0.648 5.204 4.556 0.000 0.000 0.322 -7 H C -0.683 174.787 175.328 0.238 0.000 1.055 -7 H CA -0.571 55.577 56.048 0.167 0.000 1.231 -7 H CB 0.719 30.563 29.762 0.137 0.000 1.417 -7 H HN 0.251 nan 8.280 nan 0.000 0.472 -6 H N 5.115 123.997 119.070 -0.313 0.000 2.594 -6 H HA 0.212 4.768 4.556 0.000 0.000 0.304 -6 H C -0.132 174.829 175.328 -0.611 0.000 1.068 -6 H CA -0.588 55.281 56.048 -0.298 0.000 1.308 -6 H CB 0.141 29.774 29.762 -0.215 0.000 1.409 -6 H HN 0.743 nan 8.280 nan 0.000 0.460 -5 H N 4.625 123.384 119.070 -0.520 0.000 2.690 -5 H HA 0.159 4.715 4.556 0.000 0.000 0.365 -5 H C -0.037 174.891 175.328 -0.666 0.000 1.142 -5 H CA -0.056 55.649 56.048 -0.571 0.000 1.417 -5 H CB 0.742 30.146 29.762 -0.597 0.000 1.446 -5 H HN 0.663 nan 8.280 nan 0.000 0.599 -4 H N -0.278 118.628 119.070 -0.273 0.000 3.014 -4 H HA 0.059 4.615 4.556 0.000 0.000 0.337 -4 H C 0.044 175.251 175.328 -0.201 0.000 1.320 -4 H CA -0.606 55.248 56.048 -0.323 0.000 1.128 -4 H CB 1.389 30.806 29.762 -0.575 0.000 1.862 -4 H HN 0.860 nan 8.280 nan 0.000 0.536 -3 H N -0.581 118.628 119.070 0.232 0.000 2.690 -3 H HA -0.190 4.367 4.556 0.000 0.000 0.309 -3 H C 0.093 175.604 175.328 0.306 0.000 1.138 -3 H CA 0.795 56.966 56.048 0.205 0.000 1.142 -3 H CB -1.922 27.935 29.762 0.158 0.000 1.410 -3 H HN 0.484 nan 8.280 nan 0.000 0.409 -2 H N -0.037 119.156 119.070 0.204 0.000 2.505 -2 H HA 0.474 5.030 4.556 0.000 0.000 0.358 -2 H C 1.145 176.605 175.328 0.221 0.000 1.304 -2 H CA -0.012 56.158 56.048 0.202 0.000 1.393 -2 H CB 0.906 30.761 29.762 0.155 0.000 1.591 -2 H HN 0.374 nan 8.280 nan 0.000 0.595 2 E N 1.092 121.308 120.200 0.027 0.000 2.409 2 E HA 0.190 4.540 4.350 0.000 0.000 0.198 2 E C 2.109 178.662 176.600 -0.078 0.000 1.024 2 E CA 1.615 58.008 56.400 -0.011 0.000 0.861 2 E CB -0.639 29.062 29.700 0.003 0.000 0.788 2 E HN 0.425 nan 8.360 nan 0.000 0.521 3 S N -0.317 115.289 115.700 -0.158 0.000 2.562 3 S HA 0.209 4.679 4.470 0.000 0.000 0.221 3 S C 0.593 175.070 174.600 -0.205 0.000 0.975 3 S CA -0.311 57.693 58.200 -0.327 0.000 0.918 3 S CB -0.170 62.487 63.200 -0.904 0.000 0.772 3 S HN 0.402 nan 8.310 nan 0.000 0.531 4 L N 1.460 122.633 121.223 -0.083 0.000 2.472 4 L HA 0.275 4.615 4.340 0.000 0.000 0.260 4 L C 0.071 176.903 176.870 -0.063 0.000 1.209 4 L CA 0.055 54.860 54.840 -0.058 0.000 0.817 4 L CB -0.106 41.962 42.059 0.015 0.000 1.106 4 L HN 0.109 nan 8.230 nan 0.000 0.479 5 F N 1.530 121.527 119.950 0.080 0.000 2.506 5 F HA 0.132 4.659 4.527 0.000 0.000 0.351 5 F C 0.944 176.765 175.800 0.035 0.000 1.136 5 F CA -0.302 57.737 58.000 0.064 0.000 1.298 5 F CB 0.016 39.050 39.000 0.056 0.000 1.145 5 F HN 0.242 nan 8.300 nan 0.000 0.593 6 K N 1.771 122.313 120.400 0.236 0.000 2.485 6 K HA 0.133 4.453 4.320 0.000 0.000 0.277 6 K C 0.577 177.244 176.600 0.112 0.000 0.990 6 K CA 0.113 56.477 56.287 0.129 0.000 0.994 6 K CB 0.304 32.864 32.500 0.100 0.000 0.906 6 K HN 0.846 nan 8.250 nan 0.000 0.488 7 G N 2.693 111.534 108.800 0.068 0.000 2.553 7 G HA2 0.239 4.199 3.960 0.000 0.000 0.278 7 G HA3 0.239 4.199 3.960 0.000 0.000 0.278 7 G C -2.062 172.859 174.900 0.035 0.000 1.349 7 G CA -0.832 44.297 45.100 0.048 0.000 1.037 7 G HN 0.351 nan 8.290 nan 0.000 0.508 8 P HA 0.226 nan 4.420 nan 0.000 0.265 8 P C -0.250 177.029 177.300 -0.034 0.000 1.193 8 P CA 0.228 63.336 63.100 0.013 0.000 0.765 8 P CB 0.583 32.286 31.700 0.006 0.000 0.823 9 R N 2.024 122.478 120.500 -0.076 0.000 2.740 9 R HA 0.331 4.672 4.340 0.000 0.000 0.282 9 R C -0.991 175.090 176.300 -0.365 0.000 0.969 9 R CA -0.740 55.192 56.100 -0.281 0.000 0.918 9 R CB 1.194 31.184 30.300 -0.515 0.000 1.175 9 R HN 0.329 nan 8.270 nan 0.000 0.464 10 D N 2.983 123.182 120.400 -0.335 0.000 2.347 10 D HA 0.082 4.722 4.640 0.000 0.000 0.235 10 D C -0.393 175.714 176.300 -0.321 0.000 1.149 10 D CA 0.011 53.881 54.000 -0.218 0.000 0.850 10 D CB 0.599 41.325 40.800 -0.123 0.000 1.061 10 D HN 0.517 nan 8.370 nan 0.000 0.487 11 Y N 2.266 122.544 120.300 -0.036 0.000 2.457 11 Y HA 0.147 4.697 4.550 0.000 0.000 0.263 11 Y C 1.934 177.804 175.900 -0.049 0.000 1.164 11 Y CA -0.306 57.766 58.100 -0.047 0.000 1.274 11 Y CB 0.088 38.513 38.460 -0.058 0.000 1.097 11 Y HN 0.410 nan 8.280 nan 0.000 0.523 12 N N 0.755 119.488 118.700 0.054 0.000 2.223 12 N HA -0.113 4.627 4.740 0.000 0.000 0.185 12 N C -1.072 174.448 175.510 0.017 0.000 1.016 12 N CA 1.198 54.264 53.050 0.027 0.000 0.863 12 N CB -1.126 37.365 38.487 0.007 0.000 0.983 12 N HN 0.314 nan 8.380 nan 0.000 0.429 13 P HA -0.006 nan 4.420 nan 0.000 0.218 13 P C 1.552 178.860 177.300 0.014 0.000 1.149 13 P CA 0.759 63.860 63.100 0.002 0.000 0.817 13 P CB 0.151 31.837 31.700 -0.024 0.000 0.785 14 I N -0.672 119.907 120.570 0.015 0.000 2.277 14 I HA -0.176 3.994 4.170 0.000 0.000 0.243 14 I C 2.251 178.382 176.117 0.022 0.000 1.094 14 I CA 1.581 62.889 61.300 0.013 0.000 1.393 14 I CB -0.644 37.369 38.000 0.023 0.000 1.078 14 I HN 0.004 nan 8.210 nan 0.000 0.417 15 S N 0.361 116.074 115.700 0.022 0.000 2.419 15 S HA -0.152 4.318 4.470 0.000 0.000 0.233 15 S C 2.005 176.610 174.600 0.009 0.000 1.016 15 S CA 1.127 59.321 58.200 -0.009 0.000 0.974 15 S CB -0.780 62.394 63.200 -0.044 0.000 0.786 15 S HN 0.534 nan 8.310 nan 0.000 0.492 16 S N 1.767 117.487 115.700 0.033 0.000 2.515 16 S HA -0.062 4.408 4.470 0.000 0.000 0.231 16 S C 1.722 176.416 174.600 0.156 0.000 0.987 16 S CA 0.987 59.228 58.200 0.068 0.000 0.936 16 S CB -1.046 62.186 63.200 0.054 0.000 0.766 16 S HN 0.807 nan 8.310 nan 0.000 0.528 17 T N -0.918 113.704 114.554 0.113 0.000 3.069 17 T HA 0.416 4.766 4.350 0.000 0.000 0.252 17 T C 0.499 175.194 174.700 -0.007 0.000 1.053 17 T CA -0.495 61.631 62.100 0.042 0.000 0.964 17 T CB -0.553 68.280 68.868 -0.058 0.000 1.005 17 T HN 0.378 nan 8.240 nan 0.000 0.532 18 I N 2.084 122.736 120.570 0.136 0.000 2.529 18 I HA 0.271 4.441 4.170 0.000 0.000 0.284 18 I C 0.045 176.465 176.117 0.506 0.000 1.082 18 I CA -0.794 60.653 61.300 0.245 0.000 1.406 18 I CB 0.536 38.651 38.000 0.192 0.000 1.405 18 I HN 0.285 nan 8.210 nan 0.000 0.548 19 C N 5.004 124.603 119.300 0.498 0.000 2.614 19 C HA 0.378 4.838 4.460 0.000 0.000 0.320 19 C C 0.047 175.308 174.990 0.451 0.000 1.200 19 C CA -0.665 58.660 59.018 0.511 0.000 1.700 19 C CB 1.328 29.299 27.740 0.385 0.000 2.275 19 C HN 0.673 nan 8.230 nan 0.000 0.492 20 H N 1.944 121.028 119.070 0.023 0.000 2.467 20 H HA 0.602 5.158 4.556 0.000 0.000 0.326 20 H C -1.375 173.834 175.328 -0.197 0.000 1.094 20 H CA -0.266 55.631 56.048 -0.252 0.000 1.253 20 H CB 0.730 30.241 29.762 -0.419 0.000 1.439 20 H HN 0.562 nan 8.280 nan 0.000 0.479 21 L N 4.521 125.352 121.223 -0.654 0.000 2.341 21 L HA 0.320 4.660 4.340 0.000 0.000 0.278 21 L C -0.272 176.300 176.870 -0.497 0.000 1.005 21 L CA -0.673 53.920 54.840 -0.412 0.000 0.818 21 L CB 2.128 44.035 42.059 -0.253 0.000 1.259 21 L HN 0.590 nan 8.230 nan 0.000 0.418 22 T N 1.438 115.815 114.554 -0.294 0.000 2.864 22 T HA 0.234 4.584 4.350 0.000 0.000 0.299 22 T C -0.479 174.138 174.700 -0.138 0.000 1.011 22 T CA -0.543 61.431 62.100 -0.210 0.000 0.975 22 T CB 1.033 69.825 68.868 -0.126 0.000 0.962 22 T HN 0.394 nan 8.240 nan 0.000 0.448 23 N N 3.155 121.768 118.700 -0.145 0.000 2.457 23 N HA 0.139 4.879 4.740 0.000 0.000 0.250 23 N C -0.634 174.847 175.510 -0.048 0.000 0.982 23 N CA -0.465 52.514 53.050 -0.118 0.000 0.941 23 N CB 0.902 39.261 38.487 -0.213 0.000 1.120 23 N HN 0.655 nan 8.380 nan 0.000 0.505 24 E N 2.473 122.663 120.200 -0.016 0.000 2.113 24 E HA 0.417 4.767 4.350 0.000 0.000 0.273 24 E C -1.513 175.106 176.600 0.032 0.000 0.924 24 E CA -0.463 55.946 56.400 0.015 0.000 0.764 24 E CB 0.624 30.331 29.700 0.012 0.000 1.104 24 E HN 0.442 nan 8.360 nan 0.000 0.406 25 S N 3.995 119.729 115.700 0.057 0.000 2.543 25 S HA 0.195 4.665 4.470 0.000 0.000 0.273 25 S C -1.112 173.548 174.600 0.101 0.000 1.152 25 S CA -0.550 57.688 58.200 0.064 0.000 0.910 25 S CB 0.918 64.150 63.200 0.053 0.000 1.105 25 S HN 0.732 nan 8.310 nan 0.000 0.465 26 D N 2.876 123.324 120.400 0.081 0.000 2.870 26 D HA -0.175 4.465 4.640 0.000 0.000 0.228 26 D C 0.926 177.281 176.300 0.091 0.000 1.147 26 D CA 1.756 55.814 54.000 0.097 0.000 0.757 26 D CB -1.548 39.334 40.800 0.138 0.000 1.091 26 D HN 1.592 nan 8.370 nan 0.000 0.429 27 G N -0.666 108.153 108.800 0.031 0.000 2.176 27 G HA2 -0.306 3.654 3.960 0.000 0.000 0.253 27 G HA3 -0.306 3.654 3.960 0.000 0.000 0.253 27 G C 0.196 175.009 174.900 -0.146 0.000 0.979 27 G CA 0.623 45.683 45.100 -0.066 0.000 0.641 27 G HN 0.637 nan 8.290 nan 0.000 0.530 28 H N -0.320 118.754 119.070 0.005 0.000 2.567 28 H HA 0.714 5.270 4.556 0.000 0.000 0.345 28 H C -0.517 174.812 175.328 0.002 0.000 1.169 28 H CA 0.501 56.553 56.048 0.006 0.000 1.227 28 H CB 2.161 31.927 29.762 0.008 0.000 1.607 28 H HN 0.180 nan 8.280 nan 0.000 0.534 29 T N 1.096 115.739 114.554 0.148 0.000 2.991 29 T HA 0.282 4.633 4.350 0.000 0.000 0.303 29 T C -1.072 173.665 174.700 0.061 0.000 1.015 29 T CA -0.504 61.639 62.100 0.071 0.000 1.007 29 T CB 0.683 69.575 68.868 0.041 0.000 1.034 29 T HN 0.564 nan 8.240 nan 0.000 0.446 30 T N 3.988 118.551 114.554 0.015 0.000 2.809 30 T HA 0.643 4.993 4.350 0.000 0.000 0.284 30 T C -0.667 173.996 174.700 -0.060 0.000 0.992 30 T CA -0.531 61.571 62.100 0.005 0.000 0.957 30 T CB 1.435 70.299 68.868 -0.006 0.000 0.942 30 T HN 0.546 nan 8.240 nan 0.000 0.439 31 S N 3.711 119.386 115.700 -0.042 0.000 2.513 31 S HA 0.904 5.374 4.470 0.000 0.000 0.299 31 S C -0.673 173.852 174.600 -0.125 0.000 1.087 31 S CA -0.845 57.253 58.200 -0.169 0.000 1.012 31 S CB 1.079 64.236 63.200 -0.071 0.000 1.044 31 S HN 0.753 nan 8.310 nan 0.000 0.485 32 L N -0.510 120.516 121.223 -0.328 0.000 3.133 32 L HA 0.636 4.976 4.340 0.000 0.000 0.289 32 L C -2.136 174.546 176.870 -0.313 0.000 1.012 32 L CA -1.084 53.682 54.840 -0.123 0.000 1.001 32 L CB 0.767 42.863 42.059 0.061 0.000 1.580 32 L HN 0.600 nan 8.230 nan 0.000 0.373 33 Y N -0.443 119.935 120.300 0.131 0.000 2.534 33 Y HA 0.870 5.420 4.550 0.000 0.000 0.329 33 Y C 0.818 176.786 175.900 0.113 0.000 1.154 33 Y CA 0.262 58.461 58.100 0.165 0.000 1.192 33 Y CB 2.114 40.719 38.460 0.242 0.000 1.275 33 Y HN 0.856 nan 8.280 nan 0.000 0.491 34 G N 0.344 109.327 108.800 0.305 0.000 2.694 34 G HA2 0.701 4.661 3.960 0.000 0.000 0.290 34 G HA3 0.701 4.661 3.960 0.000 0.000 0.290 34 G C -1.918 173.100 174.900 0.196 0.000 1.386 34 G CA -0.869 44.355 45.100 0.207 0.000 0.872 34 G HN 0.496 nan 8.290 nan 0.000 0.475 35 I N 1.005 121.666 120.570 0.152 0.000 2.389 35 I HA 0.441 4.611 4.170 0.000 0.000 0.288 35 I C 0.814 176.935 176.117 0.007 0.000 0.999 35 I CA -0.698 60.668 61.300 0.110 0.000 1.129 35 I CB 2.019 40.159 38.000 0.234 0.000 1.288 35 I HN 0.564 nan 8.210 nan 0.000 0.444 36 G N 5.188 113.746 108.800 -0.402 0.000 2.415 36 G HA2 0.515 4.475 3.960 0.000 0.000 0.269 36 G HA3 0.515 4.475 3.960 0.000 0.000 0.269 36 G C -1.298 173.509 174.900 -0.156 0.000 1.209 36 G CA -0.052 44.514 45.100 -0.891 0.000 0.835 36 G HN 0.473 nan 8.290 nan 0.000 0.534 37 F N 1.955 121.958 119.950 0.088 0.000 2.991 37 F HA 0.484 5.011 4.527 0.000 0.000 0.355 37 F C 0.694 176.631 175.800 0.229 0.000 1.262 37 F CA 0.544 58.682 58.000 0.230 0.000 1.127 37 F CB 0.820 39.983 39.000 0.272 0.000 1.447 37 F HN 1.271 nan 8.300 nan 0.000 0.584 38 G N 6.633 115.404 108.800 -0.049 0.000 2.611 38 G HA2 -0.294 3.666 3.960 0.000 0.000 0.301 38 G HA3 -0.294 3.666 3.960 0.000 0.000 0.301 38 G C -2.036 172.849 174.900 -0.025 0.000 1.233 38 G CA 0.065 45.088 45.100 -0.127 0.000 0.993 38 G HN 0.541 nan 8.290 nan 0.000 0.553 39 P HA 0.286 nan 4.420 nan 0.000 0.257 39 P C -0.130 177.100 177.300 -0.118 0.000 1.281 39 P CA 0.362 63.300 63.100 -0.271 0.000 0.826 39 P CB -0.024 31.394 31.700 -0.471 0.000 1.237 40 F N 0.452 120.573 119.950 0.286 0.000 2.440 40 F HA 0.484 5.011 4.527 0.000 0.000 0.328 40 F C 0.963 176.926 175.800 0.271 0.000 1.070 40 F CA -1.726 56.424 58.000 0.251 0.000 1.011 40 F CB 0.856 40.006 39.000 0.250 0.000 1.226 40 F HN -0.325 nan 8.300 nan 0.000 0.491 41 I N 3.057 123.873 120.570 0.410 0.000 2.447 41 I HA 0.363 4.533 4.170 0.000 0.000 0.287 41 I C -0.945 175.311 176.117 0.232 0.000 1.023 41 I CA -0.490 60.965 61.300 0.260 0.000 1.083 41 I CB 1.885 39.997 38.000 0.187 0.000 1.245 41 I HN 0.372 nan 8.210 nan 0.000 0.434 42 I N 5.595 126.285 120.570 0.200 0.000 2.331 42 I HA 0.434 4.604 4.170 0.000 0.000 0.292 42 I C 0.311 176.517 176.117 0.148 0.000 0.998 42 I CA 0.239 61.638 61.300 0.165 0.000 1.267 42 I CB 1.740 39.841 38.000 0.169 0.000 1.386 42 I HN 0.566 nan 8.210 nan 0.000 0.476 43 T N 3.804 118.432 114.554 0.124 0.000 2.645 43 T HA 0.359 4.709 4.350 0.000 0.000 0.300 43 T C -1.076 173.667 174.700 0.073 0.000 1.210 43 T CA -0.844 61.318 62.100 0.104 0.000 1.034 43 T CB 1.009 69.933 68.868 0.092 0.000 1.537 43 T HN 0.536 nan 8.240 nan 0.000 0.492 44 N N 1.627 120.343 118.700 0.026 0.000 2.520 44 N HA 0.308 5.049 4.740 0.000 0.000 0.273 44 N C 0.886 176.423 175.510 0.046 0.000 1.155 44 N CA -0.383 52.669 53.050 0.003 0.000 0.967 44 N CB 0.917 39.288 38.487 -0.195 0.000 1.092 44 N HN 0.532 nan 8.380 nan 0.000 0.457 45 K N 1.111 121.609 120.400 0.163 0.000 2.147 45 K HA -0.191 4.129 4.320 0.000 0.000 0.205 45 K C 1.396 178.271 176.600 0.459 0.000 1.049 45 K CA 1.006 57.483 56.287 0.316 0.000 0.936 45 K CB -0.053 32.576 32.500 0.216 0.000 0.722 45 K HN 0.747 nan 8.250 nan 0.000 0.446 46 H N 0.088 119.399 119.070 0.402 0.000 2.561 46 H HA -0.085 4.472 4.556 0.000 0.000 0.278 46 H C 1.862 177.285 175.328 0.158 0.000 1.014 46 H CA 0.536 56.766 56.048 0.303 0.000 1.211 46 H CB -0.091 29.808 29.762 0.228 0.000 1.365 46 H HN 0.151 nan 8.280 nan 0.000 0.594 47 L N 0.697 121.791 121.223 -0.216 0.000 2.127 47 L HA -0.099 4.241 4.340 0.000 0.000 0.211 47 L C 0.843 177.499 176.870 -0.358 0.000 1.089 47 L CA 1.380 56.018 54.840 -0.337 0.000 0.757 47 L CB -0.808 40.959 42.059 -0.486 0.000 0.899 47 L HN 0.089 nan 8.230 nan 0.000 0.434 48 F N -0.788 119.246 119.950 0.140 0.000 2.798 48 F HA 0.239 4.766 4.527 0.000 0.000 0.291 48 F C 1.918 177.739 175.800 0.034 0.000 1.174 48 F CA -0.237 57.843 58.000 0.134 0.000 1.392 48 F CB -0.420 38.754 39.000 0.289 0.000 0.966 48 F HN 0.022 nan 8.300 nan 0.000 0.509 49 R N 1.368 121.948 120.500 0.133 0.000 2.117 49 R HA -0.081 4.260 4.340 0.000 0.000 0.243 49 R C 0.281 176.565 176.300 -0.027 0.000 1.143 49 R CA 1.549 57.671 56.100 0.036 0.000 0.968 49 R CB -0.065 30.246 30.300 0.019 0.000 0.863 49 R HN 0.211 nan 8.270 nan 0.000 0.444 50 R N -0.740 119.761 120.500 0.002 0.000 2.803 50 R HA 0.362 4.702 4.340 0.000 0.000 0.276 50 R C -1.047 175.313 176.300 0.100 0.000 0.978 50 R CA -0.745 55.357 56.100 0.003 0.000 0.939 50 R CB 1.515 31.802 30.300 -0.021 0.000 1.179 50 R HN 0.001 nan 8.270 nan 0.000 0.472 51 N N 1.477 120.236 118.700 0.097 0.000 2.751 51 N HA 0.104 4.845 4.740 0.000 0.000 0.234 51 N C -1.487 174.083 175.510 0.100 0.000 1.403 51 N CA -0.227 52.933 53.050 0.183 0.000 0.747 51 N CB 0.433 39.050 38.487 0.216 0.000 1.326 51 N HN 0.660 nan 8.380 nan 0.000 0.532 52 N N 0.906 119.657 118.700 0.084 0.000 2.471 52 N HA 0.300 5.041 4.740 0.000 0.000 0.264 52 N C -0.381 175.162 175.510 0.055 0.000 1.493 52 N CA 0.207 53.292 53.050 0.058 0.000 0.932 52 N CB 0.223 38.733 38.487 0.039 0.000 1.405 52 N HN 0.476 nan 8.380 nan 0.000 0.505 53 G N -1.122 107.717 108.800 0.064 0.000 3.008 53 G HA2 0.457 4.418 3.960 0.000 0.000 0.148 53 G HA3 0.457 4.418 3.960 0.000 0.000 0.148 53 G C -1.067 173.865 174.900 0.053 0.000 1.184 53 G CA 0.168 45.299 45.100 0.051 0.000 1.087 53 G HN 0.299 nan 8.290 nan 0.000 0.602 54 T N -1.800 112.778 114.554 0.041 0.000 2.932 54 T HA 0.699 5.049 4.350 0.000 0.000 0.289 54 T C -1.328 173.386 174.700 0.023 0.000 1.039 54 T CA -0.596 61.526 62.100 0.038 0.000 1.024 54 T CB 2.072 70.959 68.868 0.031 0.000 1.090 54 T HN 0.885 nan 8.240 nan 0.000 0.496 55 L N 2.276 123.516 121.223 0.028 0.000 2.343 55 L HA 0.682 5.022 4.340 0.000 0.000 0.278 55 L C -1.332 175.543 176.870 0.008 0.000 0.996 55 L CA -1.018 53.822 54.840 -0.001 0.000 0.831 55 L CB 1.383 43.449 42.059 0.010 0.000 1.232 55 L HN 0.784 nan 8.230 nan 0.000 0.413 56 L N 6.105 127.320 121.223 -0.015 0.000 2.292 56 L HA 0.631 4.971 4.340 0.000 0.000 0.284 56 L C -0.920 175.952 176.870 0.004 0.000 1.065 56 L CA -0.016 54.830 54.840 0.010 0.000 0.806 56 L CB 1.557 43.613 42.059 -0.006 0.000 1.175 56 L HN 0.417 nan 8.230 nan 0.000 0.431 57 V N 5.421 125.390 119.914 0.092 0.000 2.376 57 V HA 0.377 4.498 4.120 0.000 0.000 0.287 57 V C -0.277 175.948 176.094 0.217 0.000 1.015 57 V CA -0.607 61.773 62.300 0.133 0.000 0.834 57 V CB 1.267 33.196 31.823 0.176 0.000 1.001 57 V HN 0.814 nan 8.190 nan 0.000 0.428 58 Q N 3.898 123.719 119.800 0.035 0.000 2.303 58 Q HA 0.668 5.008 4.340 0.000 0.000 0.257 58 Q C -0.026 175.917 176.000 -0.096 0.000 0.941 58 Q CA -0.146 55.580 55.803 -0.130 0.000 0.931 58 Q CB 1.418 29.877 28.738 -0.465 0.000 1.215 58 Q HN 0.953 nan 8.270 nan 0.000 0.437 59 S N 2.521 118.354 115.700 0.222 0.000 2.851 59 S HA 0.318 4.788 4.470 0.000 0.000 0.313 59 S C 0.311 175.186 174.600 0.460 0.000 1.163 59 S CA -0.792 57.704 58.200 0.494 0.000 0.850 59 S CB 0.289 63.871 63.200 0.638 0.000 1.245 59 S HN 0.673 nan 8.310 nan 0.000 0.558 60 L N 0.729 122.163 121.223 0.351 0.000 2.131 60 L HA 0.060 4.400 4.340 0.000 0.000 0.210 60 L C 1.802 178.620 176.870 -0.087 0.000 1.092 60 L CA 1.874 56.757 54.840 0.072 0.000 0.759 60 L CB -0.741 41.234 42.059 -0.141 0.000 0.903 60 L HN 0.788 nan 8.230 nan 0.000 0.435 61 H N -0.384 118.801 119.070 0.191 0.000 2.533 61 H HA 0.432 4.989 4.556 0.000 0.000 0.271 61 H C 1.084 176.533 175.328 0.202 0.000 1.000 61 H CA 0.610 56.747 56.048 0.148 0.000 1.149 61 H CB -0.100 29.674 29.762 0.020 0.000 1.375 61 H HN 0.502 nan 8.280 nan 0.000 0.582 62 G N -0.051 108.892 108.800 0.239 0.000 2.306 62 G HA2 -0.140 3.821 3.960 0.000 0.000 0.262 62 G HA3 -0.140 3.821 3.960 0.000 0.000 0.262 62 G C -1.394 173.462 174.900 -0.073 0.000 1.263 62 G CA -0.410 44.686 45.100 -0.007 0.000 1.088 62 G HN 0.105 nan 8.290 nan 0.000 0.489 63 V N 0.606 120.292 119.914 -0.380 0.000 2.417 63 V HA 0.782 4.903 4.120 0.000 0.000 0.291 63 V C -0.663 175.111 176.094 -0.534 0.000 1.024 63 V CA -0.406 61.744 62.300 -0.250 0.000 0.861 63 V CB 1.019 32.756 31.823 -0.143 0.000 0.985 63 V HN 0.650 nan 8.190 nan 0.000 0.436 64 F N 2.713 122.745 119.950 0.136 0.000 2.563 64 F HA 0.657 5.185 4.527 0.000 0.000 0.316 64 F C 0.010 175.871 175.800 0.100 0.000 1.076 64 F CA -0.848 57.245 58.000 0.154 0.000 0.921 64 F CB 2.132 41.322 39.000 0.316 0.000 1.209 64 F HN 0.281 nan 8.300 nan 0.000 0.462 65 K N 1.966 122.508 120.400 0.235 0.000 2.376 65 K HA 0.673 4.994 4.320 0.000 0.000 0.257 65 K C -1.702 174.973 176.600 0.125 0.000 0.939 65 K CA -0.601 55.768 56.287 0.136 0.000 0.809 65 K CB 1.846 34.392 32.500 0.076 0.000 1.121 65 K HN 0.526 nan 8.250 nan 0.000 0.425 66 V N 5.816 125.785 119.914 0.091 0.000 2.432 66 V HA 0.116 4.236 4.120 0.000 0.000 0.271 66 V C 0.956 177.087 176.094 0.062 0.000 1.046 66 V CA -0.238 62.105 62.300 0.072 0.000 0.945 66 V CB 1.176 33.033 31.823 0.057 0.000 0.992 66 V HN 0.856 nan 8.190 nan 0.000 0.471 67 K N 2.784 123.219 120.400 0.058 0.000 2.155 67 K HA -0.018 4.302 4.320 0.000 0.000 0.203 67 K C 0.738 177.366 176.600 0.047 0.000 1.052 67 K CA 0.812 57.128 56.287 0.048 0.000 0.948 67 K CB 0.105 32.630 32.500 0.043 0.000 0.728 67 K HN 0.576 nan 8.250 nan 0.000 0.448 68 N N 0.199 118.930 118.700 0.052 0.000 2.549 68 N HA 0.017 4.757 4.740 0.000 0.000 0.281 68 N C 0.204 175.758 175.510 0.073 0.000 1.084 68 N CA -0.127 52.956 53.050 0.056 0.000 0.862 68 N CB 1.511 40.025 38.487 0.045 0.000 1.333 68 N HN 0.006 nan 8.380 nan 0.000 0.523 69 T N -1.020 113.592 114.554 0.097 0.000 2.897 69 T HA -0.191 4.159 4.350 0.000 0.000 0.271 69 T C 1.675 176.457 174.700 0.137 0.000 1.084 69 T CA 1.953 64.144 62.100 0.151 0.000 1.123 69 T CB -0.608 68.394 68.868 0.224 0.000 0.865 69 T HN 0.544 nan 8.240 nan 0.000 0.496 70 T N 0.584 115.195 114.554 0.095 0.000 3.051 70 T HA -0.091 4.260 4.350 0.000 0.000 0.269 70 T C 1.983 176.714 174.700 0.051 0.000 1.127 70 T CA 1.369 63.511 62.100 0.069 0.000 1.107 70 T CB -1.069 67.831 68.868 0.053 0.000 0.898 70 T HN 0.665 nan 8.240 nan 0.000 0.517 71 T N -0.816 113.769 114.554 0.051 0.000 3.081 71 T HA 0.281 4.631 4.350 0.000 0.000 0.255 71 T C 0.551 175.268 174.700 0.028 0.000 1.113 71 T CA -0.476 61.645 62.100 0.035 0.000 1.082 71 T CB -0.358 68.528 68.868 0.030 0.000 0.939 71 T HN 0.168 nan 8.240 nan 0.000 0.506 72 L N 2.743 123.992 121.223 0.043 0.000 2.360 72 L HA 0.336 4.676 4.340 0.000 0.000 0.276 72 L C 0.442 177.325 176.870 0.022 0.000 1.121 72 L CA -0.071 54.790 54.840 0.035 0.000 0.845 72 L CB 0.583 42.696 42.059 0.090 0.000 1.143 72 L HN 0.376 nan 8.230 nan 0.000 0.452 73 Q N 3.707 123.511 119.800 0.006 0.000 2.332 73 Q HA 0.220 4.560 4.340 0.000 0.000 0.263 73 Q C -0.758 175.383 176.000 0.236 0.000 0.979 73 Q CA 0.069 55.918 55.803 0.077 0.000 0.885 73 Q CB 0.867 29.537 28.738 -0.113 0.000 1.218 73 Q HN 0.543 nan 8.270 nan 0.000 0.405 74 Q N 1.214 121.218 119.800 0.340 0.000 2.372 74 Q HA 0.374 4.714 4.340 0.000 0.000 0.273 74 Q C -1.437 174.638 176.000 0.125 0.000 1.078 74 Q CA -0.634 55.302 55.803 0.222 0.000 0.806 74 Q CB 2.322 30.994 28.738 -0.110 0.000 1.332 74 Q HN 0.563 nan 8.270 nan 0.000 0.435 75 H N 1.876 120.811 119.070 -0.224 0.000 2.646 75 H HA 0.445 5.001 4.556 0.000 0.000 0.328 75 H C -1.352 173.696 175.328 -0.466 0.000 0.998 75 H CA -0.536 55.143 56.048 -0.615 0.000 1.225 75 H CB 0.612 29.671 29.762 -1.171 0.000 1.457 75 H HN 0.479 nan 8.280 nan 0.000 0.505 76 L N 5.470 126.204 121.223 -0.814 0.000 2.349 76 L HA 0.237 4.577 4.340 0.000 0.000 0.275 76 L C -0.135 176.394 176.870 -0.568 0.000 1.115 76 L CA -0.725 53.703 54.840 -0.686 0.000 0.820 76 L CB 0.904 42.463 42.059 -0.833 0.000 1.135 76 L HN 0.623 nan 8.230 nan 0.000 0.445 77 I N 2.300 122.647 120.570 -0.373 0.000 2.291 77 I HA 0.106 4.276 4.170 0.000 0.000 0.290 77 I C 0.156 176.049 176.117 -0.374 0.000 1.050 77 I CA -0.391 60.742 61.300 -0.279 0.000 1.245 77 I CB 0.692 38.562 38.000 -0.217 0.000 1.405 77 I HN 0.548 nan 8.210 nan 0.000 0.478 78 D N 5.356 125.559 120.400 -0.329 0.000 2.586 78 D HA 0.060 4.700 4.640 0.000 0.000 0.234 78 D C 1.441 177.536 176.300 -0.342 0.000 1.132 78 D CA 1.624 55.437 54.000 -0.312 0.000 0.860 78 D CB 0.703 41.371 40.800 -0.221 0.000 1.159 78 D HN 0.921 nan 8.370 nan 0.000 0.490 79 G N 3.625 112.172 108.800 -0.422 0.000 2.175 79 G HA2 -0.321 3.639 3.960 0.000 0.000 0.265 79 G HA3 -0.321 3.639 3.960 0.000 0.000 0.265 79 G C 0.563 175.058 174.900 -0.674 0.000 0.979 79 G CA 0.584 45.401 45.100 -0.473 0.000 0.663 79 G HN 0.610 nan 8.290 nan 0.000 0.533 80 R N -0.568 119.466 120.500 -0.777 0.000 2.854 80 R HA 0.446 4.786 4.340 0.000 0.000 0.271 80 R C -1.021 174.758 176.300 -0.867 0.000 0.996 80 R CA -0.806 54.867 56.100 -0.711 0.000 0.961 80 R CB 1.016 31.041 30.300 -0.458 0.000 1.182 80 R HN 0.068 nan 8.270 nan 0.000 0.479 81 D N 2.357 122.436 120.400 -0.535 0.000 2.688 81 D HA 0.122 4.762 4.640 0.000 0.000 0.228 81 D C -0.723 175.528 176.300 -0.082 0.000 1.116 81 D CA 0.373 54.300 54.000 -0.122 0.000 1.023 81 D CB 0.007 41.050 40.800 0.406 0.000 1.100 81 D HN 0.270 nan 8.370 nan 0.000 0.487 82 M N 2.677 122.156 119.600 -0.201 0.000 2.421 82 M HA 0.458 4.939 4.480 0.000 0.000 0.287 82 M C -2.034 174.193 176.300 -0.122 0.000 1.183 82 M CA -0.841 54.382 55.300 -0.128 0.000 0.916 82 M CB 1.959 34.441 32.600 -0.197 0.000 1.701 82 M HN 0.130 nan 8.290 nan 0.000 0.470 83 I N 3.869 124.424 120.570 -0.026 0.000 3.006 83 I HA 0.572 4.742 4.170 0.000 0.000 0.306 83 I C -1.851 174.299 176.117 0.056 0.000 1.250 83 I CA -0.855 60.430 61.300 -0.024 0.000 0.996 83 I CB 2.516 40.542 38.000 0.044 0.000 1.261 83 I HN 0.751 nan 8.210 nan 0.000 0.442 84 I N 6.648 127.245 120.570 0.045 0.000 2.406 84 I HA 0.430 4.600 4.170 0.000 0.000 0.290 84 I C -0.648 175.622 176.117 0.255 0.000 0.999 84 I CA -0.573 60.786 61.300 0.099 0.000 1.124 84 I CB 1.780 39.720 38.000 -0.099 0.000 1.289 84 I HN 0.320 nan 8.210 nan 0.000 0.441 85 I N 5.770 126.516 120.570 0.294 0.000 2.353 85 I HA 0.366 4.536 4.170 0.000 0.000 0.293 85 I C 0.316 176.629 176.117 0.326 0.000 0.992 85 I CA -0.543 60.938 61.300 0.303 0.000 1.268 85 I CB 1.250 39.404 38.000 0.257 0.000 1.387 85 I HN 0.536 nan 8.210 nan 0.000 0.478 86 R N 6.968 127.576 120.500 0.180 0.000 2.207 86 R HA 0.413 4.753 4.340 0.000 0.000 0.334 86 R C -0.575 175.713 176.300 -0.020 0.000 1.013 86 R CA -0.732 55.407 56.100 0.064 0.000 0.858 86 R CB 0.734 30.733 30.300 -0.501 0.000 1.094 86 R HN 0.509 nan 8.270 nan 0.000 0.457 87 M N 5.350 124.939 119.600 -0.018 0.000 2.255 87 M HA 0.290 4.770 4.480 0.000 0.000 0.336 87 M C -1.819 174.437 176.300 -0.073 0.000 1.135 87 M CA -2.477 52.755 55.300 -0.113 0.000 1.145 87 M CB 0.526 32.951 32.600 -0.292 0.000 1.473 87 M HN 0.520 nan 8.290 nan 0.000 0.462 88 P HA 0.124 nan 4.420 nan 0.000 0.272 88 P C -0.010 177.279 177.300 -0.018 0.000 1.240 88 P CA -0.111 62.967 63.100 -0.036 0.000 0.791 88 P CB 0.727 32.420 31.700 -0.011 0.000 0.978 89 K N 0.465 120.840 120.400 -0.041 0.000 2.211 89 K HA -0.145 4.175 4.320 0.000 0.000 0.204 89 K C 1.269 177.836 176.600 -0.054 0.000 1.047 89 K CA 1.755 58.009 56.287 -0.055 0.000 0.935 89 K CB -0.308 32.156 32.500 -0.060 0.000 0.728 89 K HN 0.587 nan 8.250 nan 0.000 0.452 90 D N 0.023 120.409 120.400 -0.023 0.000 2.363 90 D HA -0.121 4.519 4.640 0.000 0.000 0.226 90 D C 0.123 176.385 176.300 -0.063 0.000 1.020 90 D CA 0.000 53.984 54.000 -0.027 0.000 0.892 90 D CB -0.338 40.472 40.800 0.018 0.000 0.900 90 D HN 0.039 nan 8.370 nan 0.000 0.531 91 F N 2.001 121.796 119.950 -0.257 0.000 2.411 91 F HA 0.407 4.935 4.527 0.000 0.000 0.350 91 F C -2.377 173.135 175.800 -0.479 0.000 1.114 91 F CA -2.927 54.782 58.000 -0.485 0.000 1.135 91 F CB 1.127 39.894 39.000 -0.388 0.000 1.120 91 F HN -0.322 nan 8.300 nan 0.000 0.495 92 P HA 0.091 nan 4.420 nan 0.000 0.262 92 P C -2.488 174.266 177.300 -0.911 0.000 1.199 92 P CA -0.644 61.896 63.100 -0.934 0.000 0.763 92 P CB -0.021 31.047 31.700 -1.053 0.000 0.790 93 P HA 0.130 nan 4.420 nan 0.000 0.272 93 P C -0.613 176.437 177.300 -0.416 0.000 1.240 93 P CA -0.001 62.891 63.100 -0.348 0.000 0.791 93 P CB 0.641 32.215 31.700 -0.210 0.000 0.978 94 F N 0.298 120.229 119.950 -0.030 0.000 2.411 94 F HA 0.450 4.977 4.527 0.000 0.000 0.324 94 F C -1.452 174.282 175.800 -0.110 0.000 1.086 94 F CA -1.919 56.080 58.000 -0.001 0.000 1.028 94 F CB -0.468 38.587 39.000 0.091 0.000 1.284 94 F HN 0.202 nan 8.300 nan 0.000 0.501 95 P HA 0.200 nan 4.420 nan 0.000 0.286 95 P C -1.229 175.892 177.300 -0.298 0.000 1.293 95 P CA -0.324 62.735 63.100 -0.069 0.000 0.770 95 P CB 0.452 32.141 31.700 -0.019 0.000 1.206 96 Q N -0.676 118.875 119.800 -0.415 0.000 2.217 96 Q HA 0.183 4.523 4.340 0.000 0.000 0.340 96 Q C 0.341 176.154 176.000 -0.312 0.000 0.893 96 Q CA -0.047 55.233 55.803 -0.872 0.000 1.142 96 Q CB 0.363 28.616 28.738 -0.808 0.000 1.288 96 Q HN 0.260 nan 8.270 nan 0.000 0.426 97 K N -0.404 119.919 120.400 -0.127 0.000 2.323 97 K HA 0.091 4.411 4.320 0.000 0.000 0.197 97 K C 0.092 176.718 176.600 0.043 0.000 1.043 97 K CA 0.123 56.401 56.287 -0.014 0.000 0.997 97 K CB 0.477 32.958 32.500 -0.032 0.000 0.807 97 K HN 0.087 nan 8.250 nan 0.000 0.497 98 L N 1.840 123.141 121.223 0.130 0.000 2.499 98 L HA -0.025 4.315 4.340 0.000 0.000 0.281 98 L C 0.124 176.960 176.870 -0.057 0.000 1.234 98 L CA 0.783 55.630 54.840 0.012 0.000 0.839 98 L CB 0.131 42.226 42.059 0.060 0.000 1.104 98 L HN -0.066 nan 8.230 nan 0.000 0.500 99 K N 2.554 122.681 120.400 -0.456 0.000 2.324 99 K HA 0.591 4.911 4.320 0.000 0.000 0.253 99 K C -1.242 174.977 176.600 -0.635 0.000 0.932 99 K CA -0.408 55.500 56.287 -0.631 0.000 0.799 99 K CB 1.897 33.481 32.500 -1.526 0.000 1.154 99 K HN 0.193 nan 8.250 nan 0.000 0.425 100 F N 1.687 121.552 119.950 -0.142 0.000 2.532 100 F HA 0.570 5.097 4.527 0.000 0.000 0.321 100 F C 0.527 176.440 175.800 0.190 0.000 1.089 100 F CA -0.844 57.197 58.000 0.068 0.000 0.926 100 F CB 1.968 41.086 39.000 0.197 0.000 1.168 100 F HN 0.454 nan 8.300 nan 0.000 0.459 101 R N -0.053 120.670 120.500 0.372 0.000 2.733 101 R HA 0.508 4.848 4.340 0.000 0.000 0.272 101 R C -1.561 174.791 176.300 0.086 0.000 1.029 101 R CA -1.173 55.078 56.100 0.252 0.000 0.888 101 R CB 1.395 31.861 30.300 0.277 0.000 1.251 101 R HN 0.553 nan 8.270 nan 0.000 0.464 102 E N 2.207 122.419 120.200 0.020 0.000 2.398 102 E HA 0.141 4.491 4.350 0.000 0.000 0.263 102 E C -1.942 174.557 176.600 -0.169 0.000 1.046 102 E CA -1.568 54.782 56.400 -0.083 0.000 0.908 102 E CB 0.538 30.214 29.700 -0.041 0.000 0.963 102 E HN 0.367 nan 8.360 nan 0.000 0.431 103 P HA -0.011 nan 4.420 nan 0.000 0.272 103 P C -1.019 176.035 177.300 -0.409 0.000 1.240 103 P CA 0.040 62.808 63.100 -0.554 0.000 0.791 103 P CB 0.649 31.675 31.700 -1.123 0.000 0.978 104 Q N 0.110 119.817 119.800 -0.155 0.000 2.340 104 Q HA 0.346 4.686 4.340 0.000 0.000 0.268 104 Q C -0.003 176.165 176.000 0.279 0.000 1.031 104 Q CA -0.902 54.961 55.803 0.100 0.000 0.804 104 Q CB 2.398 31.153 28.738 0.028 0.000 1.286 104 Q HN 0.337 nan 8.270 nan 0.000 0.448 105 R N 1.805 122.551 120.500 0.409 0.000 2.523 105 R HA -0.179 4.161 4.340 0.000 0.000 0.281 105 R C 0.021 176.322 176.300 0.002 0.000 0.969 105 R CA 1.259 57.515 56.100 0.259 0.000 1.093 105 R CB 0.181 30.587 30.300 0.178 0.000 0.917 105 R HN 0.973 nan 8.270 nan 0.000 0.408 106 E N 0.137 120.137 120.200 -0.333 0.000 3.916 106 E HA -0.275 4.076 4.350 0.000 0.000 0.331 106 E C -0.756 175.759 176.600 -0.142 0.000 0.729 106 E CA 1.640 57.791 56.400 -0.416 0.000 1.222 106 E CB -0.652 28.947 29.700 -0.167 0.000 1.633 106 E HN 0.833 nan 8.360 nan 0.000 0.437 107 E N 0.488 120.666 120.200 -0.036 0.000 2.374 107 E HA 0.258 4.608 4.350 0.000 0.000 0.260 107 E C -0.321 176.299 176.600 0.034 0.000 1.101 107 E CA -0.587 55.816 56.400 0.006 0.000 0.907 107 E CB 0.647 30.352 29.700 0.008 0.000 1.014 107 E HN 0.126 nan 8.360 nan 0.000 0.427 108 R N 1.766 122.294 120.500 0.047 0.000 2.265 108 R HA 0.393 4.733 4.340 0.000 0.000 0.314 108 R C -0.061 176.266 176.300 0.045 0.000 1.053 108 R CA -0.282 55.859 56.100 0.069 0.000 0.931 108 R CB 0.331 30.687 30.300 0.094 0.000 1.024 108 R HN 0.566 nan 8.270 nan 0.000 0.457 109 I N -0.859 119.734 120.570 0.037 0.000 2.934 109 I HA 0.694 4.865 4.170 0.000 0.000 0.306 109 I C -0.357 175.722 176.117 -0.063 0.000 1.110 109 I CA -1.167 60.115 61.300 -0.031 0.000 1.019 109 I CB 2.145 40.091 38.000 -0.091 0.000 1.227 109 I HN 0.716 nan 8.210 nan 0.000 0.434 110 C N 2.832 122.050 119.300 -0.137 0.000 2.971 110 C HA 0.833 5.294 4.460 0.000 0.000 0.310 110 C C -0.697 174.129 174.990 -0.273 0.000 1.285 110 C CA -0.866 58.035 59.018 -0.194 0.000 1.593 110 C CB 1.224 28.819 27.740 -0.242 0.000 2.076 110 C HN 0.917 nan 8.230 nan 0.000 0.472 111 L N 1.991 123.045 121.223 -0.281 0.000 2.295 111 L HA 0.794 5.134 4.340 0.000 0.000 0.285 111 L C -0.473 176.225 176.870 -0.286 0.000 1.035 111 L CA -0.121 54.545 54.840 -0.291 0.000 0.806 111 L CB 1.452 43.341 42.059 -0.284 0.000 1.214 111 L HN 0.758 nan 8.230 nan 0.000 0.426 112 V N 4.246 124.002 119.914 -0.263 0.000 2.495 112 V HA 0.783 4.903 4.120 0.000 0.000 0.298 112 V C 0.198 176.165 176.094 -0.211 0.000 1.031 112 V CA -0.003 62.147 62.300 -0.249 0.000 0.871 112 V CB 1.749 33.444 31.823 -0.213 0.000 0.988 112 V HN 0.983 nan 8.190 nan 0.000 0.432 113 T N 0.723 115.146 114.554 -0.220 0.000 2.716 113 T HA 0.699 5.049 4.350 0.000 0.000 0.286 113 T C -0.554 174.005 174.700 -0.235 0.000 1.052 113 T CA -0.734 61.206 62.100 -0.267 0.000 1.024 113 T CB 2.278 70.945 68.868 -0.336 0.000 1.349 113 T HN 0.486 nan 8.240 nan 0.000 0.525 114 T N 2.054 116.434 114.554 -0.290 0.000 2.916 114 T HA 0.551 4.901 4.350 0.000 0.000 0.298 114 T C -1.130 173.349 174.700 -0.369 0.000 1.031 114 T CA -0.709 61.182 62.100 -0.349 0.000 0.993 114 T CB 1.474 70.043 68.868 -0.498 0.000 1.045 114 T HN 0.718 nan 8.240 nan 0.000 0.454 115 N N 1.649 120.159 118.700 -0.317 0.000 2.426 115 N HA 0.340 5.080 4.740 0.000 0.000 0.257 115 N C -0.270 175.106 175.510 -0.223 0.000 1.002 115 N CA -0.854 52.089 53.050 -0.178 0.000 0.942 115 N CB 0.286 38.717 38.487 -0.093 0.000 1.112 115 N HN 0.438 nan 8.380 nan 0.000 0.499 116 F N 1.192 121.175 119.950 0.054 0.000 2.698 116 F HA 0.060 4.587 4.527 0.000 0.000 0.295 116 F C 2.271 178.086 175.800 0.025 0.000 1.124 116 F CA 0.200 58.230 58.000 0.051 0.000 1.426 116 F CB 0.195 39.234 39.000 0.065 0.000 1.120 116 F HN 0.586 nan 8.300 nan 0.000 0.583 117 Q N 0.426 120.331 119.800 0.176 0.000 2.291 117 Q HA -0.015 4.325 4.340 0.000 0.000 0.205 117 Q C 1.059 177.104 176.000 0.075 0.000 0.970 117 Q CA 1.323 57.189 55.803 0.105 0.000 0.876 117 Q CB -1.711 27.068 28.738 0.068 0.000 0.935 117 Q HN 0.415 nan 8.270 nan 0.000 0.455 118 T N 0.628 115.217 114.554 0.057 0.000 2.926 118 T HA 0.368 4.718 4.350 0.000 0.000 0.307 118 T C 1.399 176.130 174.700 0.052 0.000 1.059 118 T CA 0.833 62.954 62.100 0.035 0.000 1.122 118 T CB 0.560 69.432 68.868 0.007 0.000 0.972 118 T HN 0.314 nan 8.240 nan 0.000 0.545 119 K N 1.585 122.009 120.400 0.040 0.000 2.052 119 K HA 0.175 4.496 4.320 0.000 0.000 0.215 119 K C 1.606 178.239 176.600 0.056 0.000 1.053 119 K CA 2.303 58.617 56.287 0.045 0.000 0.934 119 K CB -1.508 31.010 32.500 0.029 0.000 0.717 119 K HN 1.558 nan 8.250 nan 0.000 0.450 120 S N 1.249 116.971 115.700 0.037 0.000 2.429 120 S HA 0.614 5.085 4.470 0.000 0.000 0.302 120 S C 0.369 174.976 174.600 0.010 0.000 1.115 120 S CA -0.332 57.887 58.200 0.032 0.000 1.095 120 S CB -0.355 62.854 63.200 0.014 0.000 0.987 120 S HN 0.633 nan 8.310 nan 0.000 0.474 121 M N 2.374 121.982 119.600 0.013 0.000 2.248 121 M HA 0.357 4.837 4.480 0.000 0.000 0.343 121 M C 0.018 176.237 176.300 -0.134 0.000 1.243 121 M CA 0.010 55.237 55.300 -0.122 0.000 1.025 121 M CB -0.437 32.017 32.600 -0.244 0.000 1.759 121 M HN 0.474 nan 8.290 nan 0.000 0.452 122 S N 1.932 117.533 115.700 -0.165 0.000 2.500 122 S HA 0.623 5.094 4.470 0.000 0.000 0.301 122 S C -0.240 174.272 174.600 -0.148 0.000 1.092 122 S CA -0.738 57.391 58.200 -0.119 0.000 1.030 122 S CB 1.601 64.755 63.200 -0.078 0.000 1.031 122 S HN 0.898 nan 8.310 nan 0.000 0.483 123 S N 3.482 119.117 115.700 -0.108 0.000 2.562 123 S HA 0.572 5.042 4.470 0.000 0.000 0.281 123 S C -0.169 174.374 174.600 -0.095 0.000 1.333 123 S CA -0.583 57.558 58.200 -0.099 0.000 1.052 123 S CB -0.292 62.882 63.200 -0.044 0.000 0.884 123 S HN 0.797 nan 8.310 nan 0.000 0.506 124 M N 2.199 121.726 119.600 -0.122 0.000 2.446 124 M HA 0.549 5.029 4.480 0.000 0.000 0.294 124 M C -1.608 174.587 176.300 -0.175 0.000 1.158 124 M CA -0.812 54.411 55.300 -0.128 0.000 0.899 124 M CB 2.571 35.093 32.600 -0.131 0.000 1.687 124 M HN 0.483 nan 8.290 nan 0.000 0.455 125 V N 0.763 120.564 119.914 -0.187 0.000 2.760 125 V HA 0.610 4.730 4.120 0.000 0.000 0.309 125 V C -0.130 175.835 176.094 -0.214 0.000 1.077 125 V CA -0.763 61.363 62.300 -0.289 0.000 0.910 125 V CB 1.993 33.581 31.823 -0.391 0.000 1.008 125 V HN 1.025 nan 8.190 nan 0.000 0.424 126 S N 1.736 117.301 115.700 -0.224 0.000 2.713 126 S HA 0.512 4.982 4.470 0.000 0.000 0.277 126 S C -0.273 174.248 174.600 -0.133 0.000 1.168 126 S CA -0.491 57.618 58.200 -0.151 0.000 0.994 126 S CB 1.579 64.695 63.200 -0.139 0.000 1.054 126 S HN 0.747 nan 8.310 nan 0.000 0.555 127 D N -0.005 120.345 120.400 -0.083 0.000 2.398 127 D HA 0.322 4.962 4.640 0.000 0.000 0.247 127 D C -0.376 175.892 176.300 -0.053 0.000 1.227 127 D CA 0.087 54.047 54.000 -0.066 0.000 0.980 127 D CB 0.946 41.723 40.800 -0.039 0.000 1.106 127 D HN 0.586 nan 8.370 nan 0.000 0.493 128 T N 0.731 115.261 114.554 -0.039 0.000 2.845 128 T HA 0.419 4.770 4.350 0.000 0.000 0.288 128 T C -0.168 174.568 174.700 0.060 0.000 0.980 128 T CA -0.455 61.641 62.100 -0.006 0.000 1.071 128 T CB 0.987 69.844 68.868 -0.018 0.000 0.941 128 T HN 0.264 nan 8.240 nan 0.000 0.487 129 S N 1.224 116.993 115.700 0.115 0.000 2.568 129 S HA 0.543 5.014 4.470 0.000 0.000 0.293 129 S C -0.023 174.723 174.600 0.244 0.000 1.089 129 S CA -0.774 57.566 58.200 0.233 0.000 0.945 129 S CB 0.603 64.022 63.200 0.366 0.000 1.077 129 S HN 0.836 nan 8.310 nan 0.000 0.485 130 C N 1.639 121.106 119.300 0.277 0.000 2.470 130 C HA 0.873 5.333 4.460 0.000 0.000 0.350 130 C C 0.794 176.027 174.990 0.405 0.000 1.341 130 C CA -0.279 58.864 59.018 0.208 0.000 2.440 130 C CB 0.990 28.791 27.740 0.101 0.000 2.295 130 C HN 0.911 nan 8.230 nan 0.000 0.645 131 T N 0.166 114.821 114.554 0.169 0.000 2.916 131 T HA 0.738 5.088 4.350 0.000 0.000 0.305 131 T C -1.733 172.970 174.700 0.005 0.000 1.119 131 T CA -0.242 62.095 62.100 0.394 0.000 1.008 131 T CB 0.587 69.824 68.868 0.614 0.000 1.129 131 T HN 0.445 nan 8.240 nan 0.000 0.480 132 F N 3.416 123.589 119.950 0.372 0.000 2.613 132 F HA 0.579 5.106 4.527 0.000 0.000 0.310 132 F C -2.252 173.155 175.800 -0.655 0.000 1.085 132 F CA -2.068 55.888 58.000 -0.074 0.000 0.945 132 F CB 2.070 41.087 39.000 0.029 0.000 1.298 132 F HN 0.278 nan 8.300 nan 0.000 0.455 133 P HA 0.077 nan 4.420 nan 0.000 0.275 133 P C -0.721 176.299 177.300 -0.468 0.000 1.227 133 P CA -0.191 62.038 63.100 -1.451 0.000 0.781 133 P CB 1.719 32.665 31.700 -1.257 0.000 0.906 134 S N 2.417 117.975 115.700 -0.236 0.000 2.420 134 S HA 0.474 4.944 4.470 0.000 0.000 0.313 134 S C 0.304 174.940 174.600 0.059 0.000 1.079 134 S CA 0.092 58.334 58.200 0.071 0.000 1.104 134 S CB -0.782 62.661 63.200 0.406 0.000 0.969 134 S HN 0.579 nan 8.310 nan 0.000 0.471 135 S N 3.666 119.363 115.700 -0.004 0.000 4.074 135 S HA -0.240 4.230 4.470 0.000 0.000 0.626 135 S C 0.460 175.049 174.600 -0.018 0.000 1.989 135 S CA 1.150 59.344 58.200 -0.010 0.000 4.158 135 S CB -1.567 61.649 63.200 0.026 0.000 0.211 135 S HN 0.991 nan 8.310 nan 0.000 0.599 136 D N 2.316 122.727 120.400 0.019 0.000 2.378 136 D HA 0.356 4.996 4.640 0.000 0.000 0.227 136 D C 1.236 177.566 176.300 0.048 0.000 1.012 136 D CA 1.390 55.406 54.000 0.026 0.000 0.905 136 D CB -0.952 39.868 40.800 0.035 0.000 0.895 136 D HN 1.598 nan 8.370 nan 0.000 0.532 137 G N -0.128 108.690 108.800 0.031 0.000 2.157 137 G HA2 -0.287 3.673 3.960 0.000 0.000 0.248 137 G HA3 -0.287 3.673 3.960 0.000 0.000 0.248 137 G C 0.883 175.948 174.900 0.276 0.000 0.979 137 G CA 0.297 45.483 45.100 0.144 0.000 0.650 137 G HN 0.296 nan 8.290 nan 0.000 0.529 138 I N -0.269 120.378 120.570 0.128 0.000 2.162 138 I HA 0.208 4.378 4.170 0.000 0.000 0.238 138 I C 1.462 177.552 176.117 -0.044 0.000 1.076 138 I CA 0.863 62.154 61.300 -0.016 0.000 1.353 138 I CB -1.009 36.920 38.000 -0.117 0.000 1.063 138 I HN 0.126 nan 8.210 nan 0.000 0.408 139 F N -1.010 119.019 119.950 0.132 0.000 2.399 139 F HA 0.282 4.809 4.527 0.000 0.000 0.334 139 F C -0.251 175.609 175.800 0.100 0.000 1.097 139 F CA -0.481 57.577 58.000 0.096 0.000 1.076 139 F CB 0.812 39.817 39.000 0.008 0.000 1.162 139 F HN -0.096 nan 8.300 nan 0.000 0.495 140 W N 2.299 123.442 121.300 -0.260 0.000 2.761 140 W HA 0.542 5.202 4.660 0.000 0.000 0.340 140 W C -0.720 175.559 176.519 -0.399 0.000 1.072 140 W CA -1.162 55.904 57.345 -0.465 0.000 1.215 140 W CB 1.342 30.186 29.460 -1.027 0.000 1.420 140 W HN 0.253 nan 8.180 nan 0.000 0.519 141 K N 3.314 123.637 120.400 -0.129 0.000 2.185 141 K HA 0.322 4.642 4.320 0.000 0.000 0.271 141 K C -0.154 176.253 176.600 -0.322 0.000 1.013 141 K CA -0.474 55.493 56.287 -0.533 0.000 0.943 141 K CB 0.994 33.096 32.500 -0.663 0.000 0.998 141 K HN 0.589 nan 8.250 nan 0.000 0.468 142 H N -0.282 118.404 119.070 -0.641 0.000 3.016 142 H HA 0.228 4.784 4.556 0.000 0.000 0.362 142 H C -1.197 173.798 175.328 -0.556 0.000 1.233 142 H CA -0.921 54.967 56.048 -0.267 0.000 1.124 142 H CB 1.101 30.988 29.762 0.208 0.000 1.850 142 H HN 0.719 nan 8.280 nan 0.000 0.549 143 W N 2.812 124.242 121.300 0.216 0.000 2.390 143 W HA 0.351 5.011 4.660 0.000 0.000 0.397 143 W C -0.563 176.056 176.519 0.166 0.000 0.839 143 W CA -0.381 57.025 57.345 0.102 0.000 2.576 143 W CB 0.554 30.061 29.460 0.078 0.000 1.346 143 W HN 0.301 nan 8.180 nan 0.000 0.708 144 I N 1.306 122.162 120.570 0.477 0.000 2.331 144 I HA 0.105 4.275 4.170 0.000 0.000 0.292 144 I C 0.935 177.154 176.117 0.169 0.000 0.998 144 I CA -0.451 61.011 61.300 0.269 0.000 1.267 144 I CB 1.086 39.170 38.000 0.140 0.000 1.386 144 I HN -0.202 nan 8.210 nan 0.000 0.476 145 Q N 4.852 124.707 119.800 0.091 0.000 2.274 145 Q HA 0.118 4.458 4.340 0.000 0.000 0.280 145 Q C -0.158 175.850 176.000 0.013 0.000 1.047 145 Q CA 0.346 56.180 55.803 0.052 0.000 0.907 145 Q CB 0.812 29.575 28.738 0.041 0.000 1.171 145 Q HN 0.735 nan 8.270 nan 0.000 0.381 146 T N 0.293 114.845 114.554 -0.004 0.000 2.893 146 T HA 0.568 4.919 4.350 0.000 0.000 0.291 146 T C -0.472 174.238 174.700 0.016 0.000 1.028 146 T CA -1.077 60.988 62.100 -0.058 0.000 0.995 146 T CB 1.887 70.601 68.868 -0.256 0.000 1.051 146 T HN 0.332 nan 8.240 nan 0.000 0.470 147 K N 1.258 121.682 120.400 0.039 0.000 2.106 147 K HA 0.429 4.749 4.320 0.000 0.000 0.246 147 K C -0.477 176.204 176.600 0.135 0.000 0.987 147 K CA -0.885 55.451 56.287 0.082 0.000 0.904 147 K CB 0.839 33.385 32.500 0.077 0.000 1.071 147 K HN 0.660 nan 8.250 nan 0.000 0.453 148 D N -0.331 120.153 120.400 0.139 0.000 2.488 148 D HA 0.159 4.799 4.640 0.000 0.000 0.238 148 D C 0.892 177.315 176.300 0.205 0.000 1.138 148 D CA 2.016 56.118 54.000 0.170 0.000 0.873 148 D CB 0.455 41.335 40.800 0.134 0.000 1.183 148 D HN 0.676 nan 8.370 nan 0.000 0.458 149 G N 2.351 111.304 108.800 0.255 0.000 2.179 149 G HA2 -0.287 3.674 3.960 0.000 0.000 0.220 149 G HA3 -0.287 3.674 3.960 0.000 0.000 0.220 149 G C 0.761 175.936 174.900 0.458 0.000 0.990 149 G CA 0.073 45.357 45.100 0.307 0.000 0.646 149 G HN 0.567 nan 8.290 nan 0.000 0.517 150 Q N -0.389 119.666 119.800 0.424 0.000 2.246 150 Q HA 0.296 4.636 4.340 0.000 0.000 0.202 150 Q C 1.048 177.351 176.000 0.506 0.000 0.883 150 Q CA -0.050 56.010 55.803 0.430 0.000 0.952 150 Q CB 0.626 29.465 28.738 0.167 0.000 1.078 150 Q HN 0.571 nan 8.270 nan 0.000 0.493 151 C N 0.625 120.245 119.300 0.534 0.000 2.665 151 C HA 0.190 4.650 4.460 0.000 0.000 0.416 151 C C 1.831 177.067 174.990 0.410 0.000 1.305 151 C CA 1.318 60.614 59.018 0.464 0.000 1.903 151 C CB -0.163 27.817 27.740 0.400 0.000 2.704 151 C HN 0.907 nan 8.230 nan 0.000 0.629 152 G N 2.484 111.477 108.800 0.322 0.000 2.225 152 G HA2 -0.219 3.742 3.960 0.000 0.000 0.254 152 G HA3 -0.219 3.742 3.960 0.000 0.000 0.254 152 G C 0.223 175.265 174.900 0.238 0.000 0.988 152 G CA 0.286 45.544 45.100 0.265 0.000 0.625 152 G HN 0.800 nan 8.290 nan 0.000 0.527 153 S N 3.431 119.258 115.700 0.212 0.000 2.549 153 S HA 0.487 4.957 4.470 0.000 0.000 0.279 153 S C -1.724 172.889 174.600 0.022 0.000 1.321 153 S CA -0.370 57.859 58.200 0.048 0.000 1.054 153 S CB 1.577 64.734 63.200 -0.071 0.000 0.899 153 S HN 0.439 nan 8.310 nan 0.000 0.497 154 P HA 0.181 nan 4.420 nan 0.000 0.275 154 P C -1.074 176.113 177.300 -0.189 0.000 1.227 154 P CA -0.493 62.563 63.100 -0.074 0.000 0.781 154 P CB 0.477 32.142 31.700 -0.058 0.000 0.906 155 L N 3.919 124.960 121.223 -0.304 0.000 2.275 155 L HA 0.366 4.706 4.340 0.000 0.000 0.288 155 L C 0.180 176.858 176.870 -0.321 0.000 1.046 155 L CA -0.524 54.040 54.840 -0.460 0.000 0.805 155 L CB 1.367 42.847 42.059 -0.965 0.000 1.193 155 L HN 0.167 nan 8.230 nan 0.000 0.426 156 V N 2.108 121.890 119.914 -0.220 0.000 2.540 156 V HA 0.354 4.474 4.120 0.000 0.000 0.302 156 V C 0.371 176.442 176.094 -0.038 0.000 1.035 156 V CA -0.822 61.426 62.300 -0.086 0.000 0.873 156 V CB 1.970 33.810 31.823 0.028 0.000 0.992 156 V HN 0.853 nan 8.190 nan 0.000 0.428 157 S N 2.429 118.129 115.700 0.001 0.000 2.510 157 S HA 0.084 4.554 4.470 0.000 0.000 0.279 157 S C 1.440 176.081 174.600 0.069 0.000 1.284 157 S CA 0.250 58.456 58.200 0.011 0.000 1.059 157 S CB 0.878 64.073 63.200 -0.009 0.000 0.901 157 S HN 1.085 nan 8.310 nan 0.000 0.491 158 T N 3.033 117.630 114.554 0.072 0.000 3.085 158 T HA 0.044 4.394 4.350 0.000 0.000 0.263 158 T C 1.683 176.425 174.700 0.071 0.000 1.127 158 T CA 0.360 62.530 62.100 0.116 0.000 1.103 158 T CB -0.130 68.808 68.868 0.117 0.000 0.921 158 T HN 0.662 nan 8.240 nan 0.000 0.510 159 R N 1.896 122.416 120.500 0.032 0.000 2.073 159 R HA -0.072 4.268 4.340 0.000 0.000 0.229 159 R C 1.211 177.495 176.300 -0.027 0.000 1.120 159 R CA 1.934 58.032 56.100 -0.002 0.000 0.967 159 R CB 0.048 30.326 30.300 -0.036 0.000 0.862 159 R HN 0.611 nan 8.270 nan 0.000 0.436 160 D N -3.192 117.184 120.400 -0.039 0.000 2.539 160 D HA 0.126 4.766 4.640 0.000 0.000 0.232 160 D C 0.778 177.171 176.300 0.155 0.000 1.256 160 D CA 0.522 54.503 54.000 -0.032 0.000 0.810 160 D CB 0.545 41.163 40.800 -0.305 0.000 1.090 160 D HN 0.284 nan 8.370 nan 0.000 0.519 161 G N 0.018 108.896 108.800 0.131 0.000 2.168 161 G HA2 -0.287 3.674 3.960 0.000 0.000 0.263 161 G HA3 -0.287 3.674 3.960 0.000 0.000 0.263 161 G C -0.192 174.845 174.900 0.228 0.000 0.977 161 G CA 0.168 45.350 45.100 0.137 0.000 0.659 161 G HN 0.265 nan 8.290 nan 0.000 0.533 162 F N 0.340 120.248 119.950 -0.070 0.000 2.389 162 F HA 0.586 5.113 4.527 0.000 0.000 0.337 162 F C 1.311 177.022 175.800 -0.148 0.000 1.112 162 F CA -1.590 56.344 58.000 -0.110 0.000 1.192 162 F CB 0.670 39.629 39.000 -0.068 0.000 1.185 162 F HN -0.026 nan 8.300 nan 0.000 0.552 163 I N 3.268 123.773 120.570 -0.109 0.000 2.371 163 I HA 0.095 4.265 4.170 0.000 0.000 0.290 163 I C 0.780 176.884 176.117 -0.021 0.000 1.028 163 I CA -0.183 61.017 61.300 -0.166 0.000 1.345 163 I CB 1.067 38.806 38.000 -0.436 0.000 1.407 163 I HN 0.536 nan 8.210 nan 0.000 0.501 164 V N 2.609 122.470 119.914 -0.088 0.000 3.528 164 V HA 0.672 4.792 4.120 0.000 0.000 0.294 164 V C 0.546 176.584 176.094 -0.093 0.000 1.404 164 V CA 0.426 62.672 62.300 -0.090 0.000 1.065 164 V CB -0.208 31.524 31.823 -0.153 0.000 0.904 164 V HN 0.889 nan 8.190 nan 0.000 0.435 165 G N 0.705 109.418 108.800 -0.145 0.000 2.320 165 G HA2 0.512 4.472 3.960 0.000 0.000 0.296 165 G HA3 0.512 4.472 3.960 0.000 0.000 0.296 165 G C -1.684 173.188 174.900 -0.046 0.000 1.306 165 G CA -0.282 44.809 45.100 -0.015 0.000 0.836 165 G HN 0.922 nan 8.290 nan 0.000 0.517 166 I N -2.398 118.246 120.570 0.124 0.000 2.647 166 I HA 0.715 4.885 4.170 0.000 0.000 0.295 166 I C -0.300 175.983 176.117 0.278 0.000 1.078 166 I CA -1.226 60.155 61.300 0.135 0.000 1.048 166 I CB 2.234 40.313 38.000 0.132 0.000 1.239 166 I HN 0.654 nan 8.210 nan 0.000 0.421 167 H N 3.729 122.909 119.070 0.183 0.000 2.928 167 H HA 0.294 4.851 4.556 0.000 0.000 0.338 167 H C -0.101 175.445 175.328 0.362 0.000 1.047 167 H CA 0.735 56.965 56.048 0.303 0.000 1.435 167 H CB 1.292 31.189 29.762 0.225 0.000 1.428 167 H HN 0.733 nan 8.280 nan 0.000 0.590 168 S N 2.212 117.732 115.700 -0.300 0.000 2.930 168 S HA 0.556 5.026 4.470 0.000 0.000 0.253 168 S C -0.355 174.144 174.600 -0.168 0.000 1.083 168 S CA 0.264 58.451 58.200 -0.023 0.000 0.836 168 S CB 0.602 64.031 63.200 0.383 0.000 0.814 168 S HN 0.900 nan 8.310 nan 0.000 0.467 169 A N 0.586 123.260 122.820 -0.243 0.000 2.581 169 A HA 0.830 5.150 4.320 0.000 0.000 0.290 169 A C -0.986 176.631 177.584 0.055 0.000 1.119 169 A CA -0.405 51.577 52.037 -0.093 0.000 0.670 169 A CB 1.303 20.187 19.000 -0.193 0.000 1.280 169 A HN 0.145 nan 8.150 nan 0.000 0.425 170 S N -0.668 115.065 115.700 0.055 0.000 2.618 170 S HA 0.626 5.096 4.470 0.000 0.000 0.277 170 S C -0.823 173.777 174.600 0.001 0.000 1.138 170 S CA -0.452 57.808 58.200 0.100 0.000 0.844 170 S CB 0.997 64.272 63.200 0.127 0.000 1.127 170 S HN 1.279 nan 8.310 nan 0.000 0.474 171 N N 1.035 119.744 118.700 0.015 0.000 2.381 171 N HA 0.219 4.960 4.740 0.000 0.000 0.254 171 N C 0.644 176.146 175.510 -0.013 0.000 1.264 171 N CA -0.415 52.558 53.050 -0.128 0.000 0.942 171 N CB -0.430 38.024 38.487 -0.055 0.000 1.190 171 N HN 0.463 nan 8.380 nan 0.000 0.495 172 F N -0.883 119.074 119.950 0.012 0.000 2.250 172 F HA -0.090 4.437 4.527 0.000 0.000 0.301 172 F C 2.098 177.901 175.800 0.005 0.000 1.077 172 F CA 1.428 59.424 58.000 -0.007 0.000 1.348 172 F CB -1.405 37.574 39.000 -0.035 0.000 1.040 172 F HN 0.650 nan 8.300 nan 0.000 0.509 173 T N -3.898 110.764 114.554 0.181 0.000 3.122 173 T HA 0.127 4.477 4.350 0.000 0.000 0.250 173 T C 0.503 175.258 174.700 0.092 0.000 1.067 173 T CA 0.164 62.334 62.100 0.117 0.000 0.966 173 T CB -0.881 68.043 68.868 0.093 0.000 1.002 173 T HN 0.239 nan 8.240 nan 0.000 0.542 174 N N 1.101 119.859 118.700 0.095 0.000 2.721 174 N HA -0.187 4.553 4.740 0.000 0.000 0.249 174 N C 0.893 176.438 175.510 0.057 0.000 1.072 174 N CA 1.194 54.290 53.050 0.076 0.000 0.710 174 N CB -1.680 36.855 38.487 0.080 0.000 0.993 174 N HN 0.775 nan 8.380 nan 0.000 0.547 175 T N -5.676 108.910 114.554 0.054 0.000 3.015 175 T HA 0.147 4.497 4.350 0.000 0.000 0.250 175 T C 0.416 175.134 174.700 0.030 0.000 1.057 175 T CA 0.084 62.221 62.100 0.062 0.000 1.066 175 T CB 0.495 69.409 68.868 0.077 0.000 0.959 175 T HN 0.092 nan 8.240 nan 0.000 0.488 176 N N 1.788 120.461 118.700 -0.046 0.000 2.295 176 N HA 0.458 5.199 4.740 0.000 0.000 0.293 176 N C -1.574 173.699 175.510 -0.396 0.000 1.040 176 N CA -0.482 52.407 53.050 -0.269 0.000 0.840 176 N CB 1.947 40.319 38.487 -0.191 0.000 1.468 176 N HN 0.369 nan 8.380 nan 0.000 0.478 177 N N 0.615 118.864 118.700 -0.752 0.000 2.384 177 N HA 0.512 5.252 4.740 0.000 0.000 0.301 177 N C -1.363 173.620 175.510 -0.878 0.000 1.133 177 N CA -0.442 52.231 53.050 -0.630 0.000 0.853 177 N CB 1.496 39.495 38.487 -0.814 0.000 1.241 177 N HN 0.362 nan 8.380 nan 0.000 0.502 178 Y N 0.777 120.967 120.300 -0.183 0.000 2.457 178 Y HA 0.391 4.941 4.550 0.000 0.000 0.343 178 Y C -0.789 175.306 175.900 0.324 0.000 0.994 178 Y CA -1.054 57.025 58.100 -0.034 0.000 1.031 178 Y CB 1.070 39.359 38.460 -0.285 0.000 1.246 178 Y HN 0.410 nan 8.280 nan 0.000 0.449 179 F N -1.287 118.968 119.950 0.508 0.000 2.556 179 F HA 0.842 5.369 4.527 0.000 0.000 0.327 179 F C -0.428 175.597 175.800 0.376 0.000 1.059 179 F CA -1.177 57.070 58.000 0.411 0.000 0.953 179 F CB 1.119 40.316 39.000 0.329 0.000 1.227 179 F HN 0.266 nan 8.300 nan 0.000 0.478 180 T N 2.054 116.853 114.554 0.407 0.000 2.743 180 T HA 0.356 4.706 4.350 0.000 0.000 0.293 180 T C -0.042 174.755 174.700 0.161 0.000 0.945 180 T CA -0.545 61.595 62.100 0.066 0.000 1.030 180 T CB 0.390 69.223 68.868 -0.058 0.000 0.912 180 T HN 0.854 nan 8.240 nan 0.000 0.483 181 S N 2.842 118.541 115.700 -0.002 0.000 2.572 181 S HA 0.273 4.744 4.470 0.000 0.000 0.279 181 S C 0.419 174.928 174.600 -0.152 0.000 1.341 181 S CA -0.940 57.234 58.200 -0.044 0.000 1.043 181 S CB 0.398 63.463 63.200 -0.225 0.000 0.887 181 S HN 0.446 nan 8.310 nan 0.000 0.516 182 V N 5.331 125.135 119.914 -0.184 0.000 2.585 182 V HA 0.239 4.359 4.120 0.000 0.000 0.296 182 V C -1.413 174.517 176.094 -0.273 0.000 1.035 182 V CA -1.263 60.813 62.300 -0.375 0.000 1.084 182 V CB 0.253 31.939 31.823 -0.227 0.000 0.953 182 V HN 0.859 nan 8.190 nan 0.000 0.483 183 P HA 0.161 nan 4.420 nan 0.000 0.276 183 P C -0.586 176.694 177.300 -0.032 0.000 1.261 183 P CA -0.766 62.252 63.100 -0.136 0.000 0.800 183 P CB 0.766 32.390 31.700 -0.127 0.000 1.066 184 K N 1.331 121.728 120.400 -0.005 0.000 2.485 184 K HA -0.046 4.274 4.320 0.000 0.000 0.277 184 K C 0.201 176.827 176.600 0.044 0.000 0.990 184 K CA 0.160 56.462 56.287 0.025 0.000 0.994 184 K CB -0.481 32.029 32.500 0.016 0.000 0.906 184 K HN 0.372 nan 8.250 nan 0.000 0.488 185 N N 2.450 121.182 118.700 0.054 0.000 2.735 185 N HA -0.244 4.496 4.740 0.000 0.000 0.248 185 N C 0.084 175.613 175.510 0.032 0.000 1.083 185 N CA 0.880 53.951 53.050 0.036 0.000 0.703 185 N CB -1.478 37.011 38.487 0.002 0.000 1.005 185 N HN 0.554 nan 8.380 nan 0.000 0.550 186 F N 0.750 120.631 119.950 -0.116 0.000 2.186 186 F HA -0.004 4.523 4.527 0.000 0.000 0.299 186 F C 2.138 177.794 175.800 -0.240 0.000 1.090 186 F CA 1.143 59.015 58.000 -0.213 0.000 1.307 186 F CB 0.053 38.910 39.000 -0.238 0.000 1.019 186 F HN 0.087 nan 8.300 nan 0.000 0.489 187 M N -0.175 119.349 119.600 -0.128 0.000 2.159 187 M HA -0.188 4.292 4.480 0.000 0.000 0.263 187 M C 2.144 178.316 176.300 -0.212 0.000 1.063 187 M CA 1.427 56.608 55.300 -0.198 0.000 1.110 187 M CB -1.393 31.197 32.600 -0.016 0.000 1.374 187 M HN 0.141 nan 8.290 nan 0.000 0.411 188 E N 0.885 120.998 120.200 -0.145 0.000 2.058 188 E HA -0.185 4.165 4.350 0.000 0.000 0.194 188 E C 1.922 178.394 176.600 -0.212 0.000 0.997 188 E CA 1.125 57.449 56.400 -0.126 0.000 0.801 188 E CB -0.482 29.168 29.700 -0.083 0.000 0.746 188 E HN 0.328 nan 8.360 nan 0.000 0.450 189 L N 0.137 121.164 121.223 -0.327 0.000 2.042 189 L HA -0.103 4.237 4.340 0.000 0.000 0.210 189 L C 2.045 178.591 176.870 -0.540 0.000 1.076 189 L CA 1.679 56.241 54.840 -0.463 0.000 0.749 189 L CB -0.404 41.313 42.059 -0.569 0.000 0.893 189 L HN 0.262 nan 8.230 nan 0.000 0.432 190 L N -1.019 119.816 121.223 -0.648 0.000 2.291 190 L HA -0.076 4.265 4.340 0.000 0.000 0.214 190 L C 1.788 178.656 176.870 -0.003 0.000 1.120 190 L CA 1.366 55.917 54.840 -0.481 0.000 0.799 190 L CB -0.874 40.668 42.059 -0.861 0.000 0.925 190 L HN 0.527 nan 8.230 nan 0.000 0.446 191 T N -5.177 109.357 114.554 -0.033 0.000 3.044 191 T HA 0.120 4.471 4.350 0.000 0.000 0.260 191 T C 0.438 175.173 174.700 0.057 0.000 1.019 191 T CA -0.369 61.787 62.100 0.094 0.000 0.921 191 T CB -0.055 68.864 68.868 0.085 0.000 1.053 191 T HN 0.047 nan 8.240 nan 0.000 0.533 192 N N 2.181 120.884 118.700 0.005 0.000 2.540 192 N HA 0.170 4.910 4.740 0.000 0.000 0.275 192 N C 0.976 176.492 175.510 0.011 0.000 1.053 192 N CA -0.575 52.477 53.050 0.004 0.000 0.876 192 N CB 2.032 40.500 38.487 -0.032 0.000 1.284 192 N HN 0.474 nan 8.380 nan 0.000 0.518 193 Q N 1.561 121.404 119.800 0.072 0.000 2.291 193 Q HA -0.059 4.281 4.340 0.000 0.000 0.206 193 Q C 0.238 176.272 176.000 0.056 0.000 0.976 193 Q CA 0.985 56.857 55.803 0.115 0.000 0.875 193 Q CB 0.100 28.941 28.738 0.172 0.000 0.927 193 Q HN 0.454 nan 8.270 nan 0.000 0.450 194 E N 1.179 121.392 120.200 0.021 0.000 2.204 194 E HA -0.130 4.220 4.350 0.000 0.000 0.195 194 E C 1.804 178.381 176.600 -0.039 0.000 0.990 194 E CA 1.256 57.657 56.400 0.000 0.000 0.821 194 E CB -0.046 29.652 29.700 -0.004 0.000 0.750 194 E HN 0.578 nan 8.360 nan 0.000 0.477 195 A N 0.772 123.546 122.820 -0.077 0.000 2.123 195 A HA -0.042 4.279 4.320 0.000 0.000 0.214 195 A C 1.107 178.568 177.584 -0.205 0.000 1.152 195 A CA 0.163 52.122 52.037 -0.129 0.000 0.728 195 A CB 0.005 18.909 19.000 -0.160 0.000 0.814 195 A HN 0.136 nan 8.150 nan 0.000 0.464 196 Q N -0.368 119.279 119.800 -0.255 0.000 2.299 196 Q HA 0.399 4.739 4.340 0.000 0.000 0.246 196 Q C -0.348 175.444 176.000 -0.346 0.000 0.935 196 Q CA -0.011 55.499 55.803 -0.488 0.000 0.887 196 Q CB 0.801 29.231 28.738 -0.513 0.000 1.223 196 Q HN 0.466 nan 8.270 nan 0.000 0.439 197 Q N 2.483 122.088 119.800 -0.326 0.000 2.771 197 Q HA 0.190 4.531 4.340 0.000 0.000 0.247 197 Q C -1.767 173.981 176.000 -0.420 0.000 0.986 197 Q CA -0.348 55.266 55.803 -0.314 0.000 0.713 197 Q CB 0.634 29.195 28.738 -0.295 0.000 1.241 197 Q HN 0.562 nan 8.270 nan 0.000 0.488 198 W N 3.261 124.562 121.300 0.001 0.000 2.266 198 W HA 0.415 5.075 4.660 0.000 0.000 0.317 198 W C 0.309 176.799 176.519 -0.050 0.000 1.310 198 W CA -0.414 56.917 57.345 -0.024 0.000 1.207 198 W CB 0.884 30.347 29.460 0.006 0.000 1.199 198 W HN 0.317 nan 8.180 nan 0.000 0.544 199 V N 0.328 120.337 119.914 0.159 0.000 3.141 199 V HA 0.889 5.009 4.120 0.000 0.000 0.312 199 V C -0.353 175.805 176.094 0.107 0.000 1.157 199 V CA -1.188 61.165 62.300 0.090 0.000 1.041 199 V CB 1.603 33.433 31.823 0.012 0.000 1.071 199 V HN 0.530 nan 8.190 nan 0.000 0.441 200 S N -0.516 115.234 115.700 0.084 0.000 2.569 200 S HA 0.836 5.306 4.470 0.000 0.000 0.280 200 S C 0.591 175.231 174.600 0.066 0.000 1.111 200 S CA 0.255 58.492 58.200 0.062 0.000 0.887 200 S CB 1.250 64.482 63.200 0.053 0.000 1.095 200 S HN 2.896 nan 8.310 nan 0.000 0.476 201 G N 0.362 109.189 108.800 0.045 0.000 2.176 201 G HA2 -0.267 3.693 3.960 0.000 0.000 0.253 201 G HA3 -0.267 3.693 3.960 0.000 0.000 0.253 201 G C -0.054 174.875 174.900 0.048 0.000 0.979 201 G CA 0.009 45.136 45.100 0.044 0.000 0.641 201 G HN 1.145 nan 8.290 nan 0.000 0.530 202 W N 2.910 124.145 121.300 -0.108 0.000 2.181 202 W HA 0.589 5.250 4.660 0.000 0.000 0.335 202 W C 0.874 177.367 176.519 -0.043 0.000 1.310 202 W CA 0.541 57.834 57.345 -0.087 0.000 1.226 202 W CB 0.399 29.785 29.460 -0.123 0.000 1.155 202 W HN 0.587 nan 8.180 nan 0.000 0.565 203 R N 4.284 124.120 120.500 -1.106 0.000 2.781 203 R HA 0.667 5.007 4.340 0.000 0.000 0.269 203 R C -1.567 173.909 176.300 -1.373 0.000 1.025 203 R CA -1.207 54.316 56.100 -0.961 0.000 0.914 203 R CB 1.060 31.152 30.300 -0.346 0.000 1.236 203 R HN 0.525 nan 8.270 nan 0.000 0.465 204 L N 0.068 120.846 121.223 -0.741 0.000 2.456 204 L HA 0.395 4.735 4.340 0.000 0.000 0.257 204 L C 1.142 177.863 176.870 -0.247 0.000 1.162 204 L CA 0.378 54.993 54.840 -0.376 0.000 0.808 204 L CB 1.024 43.044 42.059 -0.066 0.000 1.136 204 L HN 1.054 nan 8.230 nan 0.000 0.466 205 N N 0.520 119.130 118.700 -0.150 0.000 2.241 205 N HA 0.614 5.354 4.740 0.000 0.000 0.238 205 N C -0.221 175.242 175.510 -0.079 0.000 1.244 205 N CA 0.462 53.444 53.050 -0.113 0.000 0.880 205 N CB 0.988 39.418 38.487 -0.095 0.000 1.179 205 N HN 0.733 nan 8.380 nan 0.000 0.513 206 A N -0.921 121.851 122.820 -0.081 0.000 2.588 206 A HA 0.633 4.953 4.320 0.000 0.000 0.290 206 A C -1.105 176.429 177.584 -0.083 0.000 1.136 206 A CA -0.212 51.779 52.037 -0.076 0.000 0.681 206 A CB 0.645 19.595 19.000 -0.083 0.000 1.282 206 A HN 0.048 nan 8.150 nan 0.000 0.421 207 D N 0.602 120.964 120.400 -0.064 0.000 2.339 207 D HA 0.181 4.821 4.640 0.000 0.000 0.217 207 D C 0.340 176.594 176.300 -0.077 0.000 1.050 207 D CA 1.390 55.368 54.000 -0.037 0.000 0.856 207 D CB 0.362 41.179 40.800 0.029 0.000 0.922 207 D HN 0.647 nan 8.370 nan 0.000 0.518 208 S N -0.973 114.600 115.700 -0.212 0.000 2.550 208 S HA 0.606 5.076 4.470 0.000 0.000 0.270 208 S C -1.031 173.299 174.600 -0.451 0.000 1.145 208 S CA -0.805 57.125 58.200 -0.451 0.000 0.852 208 S CB 2.718 65.430 63.200 -0.814 0.000 1.119 208 S HN -0.124 nan 8.310 nan 0.000 0.465 209 V N 1.873 121.432 119.914 -0.591 0.000 3.130 209 V HA 0.704 4.824 4.120 0.000 0.000 0.310 209 V C -1.781 173.965 176.094 -0.579 0.000 1.158 209 V CA -1.114 60.787 62.300 -0.664 0.000 1.029 209 V CB 2.031 33.127 31.823 -1.212 0.000 1.057 209 V HN 0.988 nan 8.190 nan 0.000 0.436 210 L N 4.960 125.944 121.223 -0.399 0.000 2.356 210 L HA 0.557 4.897 4.340 0.000 0.000 0.264 210 L C -1.722 175.243 176.870 0.158 0.000 1.029 210 L CA -0.156 54.611 54.840 -0.121 0.000 0.897 210 L CB 0.724 42.757 42.059 -0.044 0.000 1.256 210 L HN 0.689 nan 8.230 nan 0.000 0.444 211 W N 2.541 123.911 121.300 0.116 0.000 2.632 211 W HA 0.517 5.177 4.660 0.000 0.000 0.328 211 W C 1.152 177.837 176.519 0.277 0.000 1.044 211 W CA -0.935 56.505 57.345 0.159 0.000 1.225 211 W CB 1.553 31.112 29.460 0.165 0.000 1.396 211 W HN 0.714 nan 8.180 nan 0.000 0.499 212 G N 1.332 110.348 108.800 0.360 0.000 2.283 212 G HA2 0.023 3.983 3.960 0.000 0.000 0.280 212 G HA3 0.023 3.983 3.960 0.000 0.000 0.280 212 G C 1.037 176.118 174.900 0.301 0.000 1.029 212 G CA 1.096 46.378 45.100 0.304 0.000 0.840 212 G HN 1.863 nan 8.290 nan 0.000 0.505 213 G N -1.863 107.043 108.800 0.177 0.000 2.159 213 G HA2 -0.261 3.700 3.960 0.000 0.000 0.256 213 G HA3 -0.261 3.700 3.960 0.000 0.000 0.256 213 G C 0.101 174.923 174.900 -0.130 0.000 0.977 213 G CA 0.831 45.936 45.100 0.009 0.000 0.652 213 G HN 1.323 nan 8.290 nan 0.000 0.531 214 H N -0.414 118.647 119.070 -0.015 0.000 2.637 214 H HA 0.435 4.991 4.556 0.000 0.000 0.363 214 H C -0.301 174.921 175.328 -0.176 0.000 1.131 214 H CA -0.680 55.267 56.048 -0.168 0.000 1.183 214 H CB 1.901 31.431 29.762 -0.386 0.000 1.637 214 H HN 0.174 nan 8.280 nan 0.000 0.531 215 K N 2.646 122.980 120.400 -0.110 0.000 2.227 215 K HA 0.362 4.682 4.320 0.000 0.000 0.280 215 K C -1.062 175.335 176.600 -0.338 0.000 1.041 215 K CA -0.511 55.624 56.287 -0.253 0.000 0.905 215 K CB 0.579 32.925 32.500 -0.256 0.000 1.068 215 K HN 0.245 nan 8.250 nan 0.000 0.470 216 V N 5.585 125.234 119.914 -0.441 0.000 2.448 216 V HA 0.412 4.532 4.120 0.000 0.000 0.295 216 V C -0.605 175.220 176.094 -0.449 0.000 1.025 216 V CA -0.891 61.188 62.300 -0.368 0.000 0.859 216 V CB 0.885 32.532 31.823 -0.293 0.000 0.988 216 V HN 0.579 nan 8.190 nan 0.000 0.431 217 F N 3.471 123.362 119.950 -0.098 0.000 2.399 217 F HA 0.459 4.986 4.527 0.000 0.000 0.328 217 F C 1.423 177.169 175.800 -0.090 0.000 1.084 217 F CA -0.898 57.067 58.000 -0.058 0.000 1.053 217 F CB 1.344 40.374 39.000 0.050 0.000 1.209 217 F HN 0.340 nan 8.300 nan 0.000 0.502 218 M N 0.193 119.844 119.600 0.085 0.000 2.175 218 M HA -0.055 4.425 4.480 0.000 0.000 0.264 218 M C -0.151 176.176 176.300 0.043 0.000 1.063 218 M CA 1.544 56.848 55.300 0.007 0.000 1.119 218 M CB -0.729 31.872 32.600 0.001 0.000 1.377 218 M HN 0.439 nan 8.290 nan 0.000 0.415 219 D N -0.317 120.138 120.400 0.092 0.000 2.527 219 D HA 0.314 4.954 4.640 0.000 0.000 0.233 219 D C -0.333 175.983 176.300 0.027 0.000 1.063 219 D CA -0.498 53.534 54.000 0.054 0.000 0.880 219 D CB 2.303 43.120 40.800 0.028 0.000 1.457 219 D HN -0.069 nan 8.370 nan 0.000 0.475 220 K N 0.395 120.787 120.400 -0.013 0.000 2.155 220 K HA 0.347 4.668 4.320 0.000 0.000 0.237 220 K C -1.871 174.561 176.600 -0.279 0.000 1.040 220 K CA -0.944 55.268 56.287 -0.125 0.000 0.912 220 K CB -0.034 32.447 32.500 -0.031 0.000 1.137 220 K HN 0.162 nan 8.250 nan 0.000 0.498 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 62.865 63.100 -0.392 0.000 0.800 221 P CB 0.000 31.536 31.700 -0.273 0.000 0.726