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 3ljj_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcGAN TVPYQVSLNX XSGYHFcGGS LINSQWVVSA AHcYKSGIQV DATA SEQUENCE RLXGEDNINV VEGNEQFISA SKSIVHPSYN SNTLNNDIML IKLKSAASLN DATA SEQUENCE SRVASISLPT XScASXAGTQ cLISGWGNTK SSGTSYPDVL KcLKAPILSD DATA SEQUENCE SScKSAYPGQ ITSNMFcAYL EGKDScQGDS GGPVVcSGKX XXXLQGIVSW DATA SEQUENCE GSXGcQKNKP GVYTKVcNYV SWIKQTIASN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.110 176.117 -0.012 0.000 1.063 16 I CA 0.000 61.298 61.300 -0.004 0.000 1.566 16 I CB 0.000 37.962 38.000 -0.063 0.000 1.214 17 V N 4.170 124.090 119.914 0.010 0.000 2.394 17 V HA 0.689 4.796 4.120 -0.021 0.000 0.282 17 V C 1.128 177.229 176.094 0.011 0.000 1.031 17 V CA 0.552 62.855 62.300 0.005 0.000 0.881 17 V CB 1.254 33.086 31.823 0.014 0.000 0.982 17 V HN 1.148 nan 8.190 nan 0.000 0.451 18 G N 3.564 112.363 108.800 -0.001 0.000 2.143 18 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.248 18 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.248 18 G C 0.486 175.398 174.900 0.020 0.000 0.991 18 G CA 0.263 45.361 45.100 -0.004 0.000 0.689 18 G HN 1.274 nan 8.290 nan 0.000 0.522 19 G N -0.621 108.191 108.800 0.020 0.000 2.695 19 G HA2 0.856 4.803 3.960 -0.021 0.000 0.213 19 G HA3 0.856 4.803 3.960 -0.021 0.000 0.213 19 G C -0.291 174.677 174.900 0.114 0.000 1.406 19 G CA -0.280 44.844 45.100 0.041 0.000 1.049 19 G HN 1.356 nan 8.290 nan 0.000 0.573 20 Y N -3.268 117.012 120.300 -0.034 0.000 2.615 20 Y HA 0.663 5.199 4.550 -0.022 0.000 0.341 20 Y C -0.229 175.643 175.900 -0.047 0.000 1.089 20 Y CA -1.424 56.655 58.100 -0.035 0.000 1.049 20 Y CB 0.543 38.986 38.460 -0.029 0.000 1.296 20 Y HN 0.399 nan 8.280 nan 0.000 0.470 21 T N 1.736 116.331 114.554 0.067 0.000 2.817 21 T HA 0.063 4.400 4.350 -0.021 0.000 0.295 21 T C 0.834 175.544 174.700 0.016 0.000 0.958 21 T CA -0.102 61.990 62.100 -0.014 0.000 1.157 21 T CB 0.138 69.027 68.868 0.035 0.000 0.898 21 T HN 0.916 nan 8.240 nan 0.000 0.536 22 c N 2.789 121.306 118.600 -0.138 0.000 2.429 22 c HA 0.321 4.878 4.570 -0.021 0.000 0.277 22 c C 1.700 175.806 174.090 0.026 0.000 1.262 22 c CA 0.380 56.660 56.329 -0.083 0.000 1.733 22 c CB -1.670 40.723 42.510 -0.194 0.000 2.010 22 c HN 1.253 nan 8.230 nan 0.000 0.483 23 G N -0.471 108.330 108.800 0.001 0.000 2.911 23 G HA2 0.385 4.332 3.960 -0.021 0.000 0.686 23 G HA3 0.385 4.332 3.960 -0.021 0.000 0.686 23 G C -0.429 174.470 174.900 -0.002 0.000 1.136 23 G CA -0.491 44.618 45.100 0.015 0.000 0.764 23 G HN 1.071 nan 8.290 nan 0.000 0.626 24 A N 1.529 124.358 122.820 0.014 0.000 2.548 24 A HA 0.527 4.834 4.320 -0.021 0.000 0.247 24 A C 1.388 178.978 177.584 0.010 0.000 1.067 24 A CA 1.251 53.301 52.037 0.021 0.000 0.757 24 A CB -0.513 18.506 19.000 0.032 0.000 0.996 24 A HN 2.203 nan 8.150 nan 0.000 0.504 25 N N 0.226 118.929 118.700 0.005 0.000 2.708 25 N HA -0.242 4.485 4.740 -0.021 0.000 0.251 25 N C 0.826 176.318 175.510 -0.029 0.000 1.123 25 N CA 1.257 54.303 53.050 -0.007 0.000 0.739 25 N CB -1.631 36.864 38.487 0.013 0.000 1.113 25 N HN 0.968 nan 8.380 nan 0.000 0.561 26 T N -3.998 110.531 114.554 -0.042 0.000 3.085 26 T HA 0.120 4.458 4.350 -0.021 0.000 0.263 26 T C 0.674 175.320 174.700 -0.090 0.000 1.127 26 T CA 0.721 62.797 62.100 -0.039 0.000 1.103 26 T CB 0.329 69.187 68.868 -0.016 0.000 0.921 26 T HN 0.083 nan 8.240 nan 0.000 0.510 27 V N 3.233 123.030 119.914 -0.194 0.000 2.326 27 V HA 0.300 4.407 4.120 -0.021 0.000 0.254 27 V C -1.775 174.002 176.094 -0.529 0.000 1.022 27 V CA -1.565 60.467 62.300 -0.447 0.000 1.074 27 V CB 0.977 32.500 31.823 -0.500 0.000 1.305 27 V HN 0.207 nan 8.190 nan 0.000 0.506 28 P HA -0.085 nan 4.420 nan 0.000 0.237 28 P C 0.943 178.214 177.300 -0.048 0.000 1.178 28 P CA 0.844 63.881 63.100 -0.105 0.000 0.766 28 P CB 0.017 31.725 31.700 0.013 0.000 0.876 29 Y N -1.419 118.908 120.300 0.046 0.000 2.482 29 Y HA 0.362 4.944 4.550 0.054 0.000 0.270 29 Y C 1.146 177.084 175.900 0.065 0.000 1.152 29 Y CA -0.970 57.162 58.100 0.053 0.000 1.292 29 Y CB -1.118 37.369 38.460 0.044 0.000 1.070 29 Y HN -0.158 nan 8.280 nan 0.000 0.528 30 Q N 2.858 122.517 119.800 -0.234 0.000 2.296 30 Q HA 0.425 4.752 4.340 -0.021 0.000 0.262 30 Q C -0.457 175.624 176.000 0.135 0.000 0.981 30 Q CA -0.485 55.290 55.803 -0.047 0.000 0.905 30 Q CB 1.263 29.880 28.738 -0.203 0.000 1.186 30 Q HN 0.348 nan 8.270 nan 0.000 0.399 31 V N 0.913 120.942 119.914 0.191 0.000 3.046 31 V HA 0.847 4.955 4.120 -0.021 0.000 0.316 31 V C -0.650 175.589 176.094 0.242 0.000 1.104 31 V CA -0.676 61.736 62.300 0.185 0.000 1.006 31 V CB 1.966 33.843 31.823 0.089 0.000 1.058 31 V HN 0.756 nan 8.190 nan 0.000 0.440 32 S N 2.534 118.272 115.700 0.063 0.000 2.454 32 S HA 0.690 5.147 4.470 -0.021 0.000 0.306 32 S C -0.670 173.774 174.600 -0.260 0.000 1.100 32 S CA -0.749 57.397 58.200 -0.090 0.000 1.087 32 S CB 0.577 63.517 63.200 -0.434 0.000 1.019 32 S HN 0.791 nan 8.310 nan 0.000 0.480 33 L N 5.345 126.286 121.223 -0.471 0.000 2.276 33 L HA 0.514 4.842 4.340 -0.021 0.000 0.286 33 L C 0.738 177.136 176.870 -0.786 0.000 1.061 33 L CA -0.615 53.814 54.840 -0.685 0.000 0.807 33 L CB 0.815 42.272 42.059 -1.003 0.000 1.177 33 L HN 0.698 nan 8.230 nan 0.000 0.429 38 G N 0.681 109.387 108.800 -0.156 0.000 2.159 38 G HA2 -0.136 3.811 3.960 -0.021 0.000 0.256 38 G HA3 -0.136 3.811 3.960 -0.021 0.000 0.256 38 G C -0.164 174.824 174.900 0.147 0.000 0.977 38 G CA 0.932 46.032 45.100 -0.000 0.000 0.652 38 G HN 2.163 nan 8.290 nan 0.000 0.531 39 Y N -3.281 116.990 120.300 -0.048 0.000 2.638 39 Y HA 0.625 5.163 4.550 -0.020 0.000 0.334 39 Y C -0.473 175.424 175.900 -0.006 0.000 1.182 39 Y CA -1.440 56.637 58.100 -0.039 0.000 1.102 39 Y CB 0.056 38.493 38.460 -0.039 0.000 1.343 39 Y HN 0.534 nan 8.280 nan 0.000 0.463 40 H N 3.106 122.137 119.070 -0.065 0.000 2.886 40 H HA 0.325 4.867 4.556 -0.024 0.000 0.329 40 H C 0.001 175.327 175.328 -0.003 0.000 1.044 40 H CA 0.689 56.634 56.048 -0.171 0.000 1.456 40 H CB 0.560 30.185 29.762 -0.227 0.000 1.464 40 H HN 0.683 nan 8.280 nan 0.000 0.573 41 F N 1.259 120.770 119.950 -0.732 0.000 2.834 41 F HA 0.446 4.963 4.527 -0.018 0.000 0.332 41 F C -0.541 174.991 175.800 -0.448 0.000 1.056 41 F CA -0.681 57.059 58.000 -0.434 0.000 1.178 41 F CB 0.090 38.884 39.000 -0.344 0.000 1.037 41 F HN 0.479 nan 8.300 nan 0.000 0.580 42 c N 0.512 118.424 118.600 -1.145 0.000 3.292 42 c HA 0.727 5.284 4.570 -0.021 0.000 0.338 42 c C 0.592 174.425 174.090 -0.427 0.000 1.323 42 c CA -0.621 55.350 56.329 -0.597 0.000 1.232 42 c CB 1.129 43.341 42.510 -0.497 0.000 1.517 42 c HN 0.697 nan 8.230 nan 0.000 0.470 43 G N -0.070 108.695 108.800 -0.059 0.000 2.531 43 G HA2 0.824 4.771 3.960 -0.021 0.000 0.313 43 G HA3 0.824 4.771 3.960 -0.021 0.000 0.313 43 G C -0.221 174.679 174.900 0.000 0.000 1.238 43 G CA 0.225 45.380 45.100 0.091 0.000 0.994 43 G HN 1.466 nan 8.290 nan 0.000 0.493 44 G N -1.871 106.972 108.800 0.072 0.000 2.550 44 G HA2 0.525 4.472 3.960 -0.021 0.000 0.293 44 G HA3 0.525 4.472 3.960 -0.021 0.000 0.293 44 G C -1.402 173.578 174.900 0.133 0.000 1.402 44 G CA -0.315 44.826 45.100 0.069 0.000 0.784 44 G HN 0.891 nan 8.290 nan 0.000 0.482 45 S N -0.489 115.297 115.700 0.144 0.000 2.594 45 S HA 0.495 4.953 4.470 -0.021 0.000 0.296 45 S C -0.758 173.946 174.600 0.173 0.000 1.124 45 S CA -0.487 57.834 58.200 0.202 0.000 1.011 45 S CB 1.690 64.997 63.200 0.177 0.000 1.016 45 S HN 0.721 nan 8.310 nan 0.000 0.485 46 L N 4.815 126.155 121.223 0.196 0.000 2.418 46 L HA 0.399 4.726 4.340 -0.021 0.000 0.274 46 L C 0.592 177.549 176.870 0.145 0.000 1.135 46 L CA 0.387 55.324 54.840 0.163 0.000 0.870 46 L CB 0.092 42.246 42.059 0.158 0.000 1.154 46 L HN 0.819 nan 8.230 nan 0.000 0.462 47 I N 0.779 121.433 120.570 0.139 0.000 4.181 47 I HA 0.447 4.604 4.170 -0.021 0.000 0.331 47 I C -0.117 176.064 176.117 0.106 0.000 1.312 47 I CA -0.223 61.138 61.300 0.103 0.000 1.146 47 I CB 0.065 38.117 38.000 0.087 0.000 1.074 47 I HN 0.673 nan 8.210 nan 0.000 0.402 48 N N -0.199 118.590 118.700 0.148 0.000 3.308 48 N HA 0.132 4.859 4.740 -0.021 0.000 0.276 48 N C 0.409 176.002 175.510 0.139 0.000 1.533 48 N CA -0.081 53.050 53.050 0.134 0.000 0.878 48 N CB 0.491 39.062 38.487 0.141 0.000 1.566 48 N HN -0.094 nan 8.380 nan 0.000 0.546 49 S N -1.580 114.187 115.700 0.112 0.000 2.507 49 S HA -0.125 4.332 4.470 -0.021 0.000 0.235 49 S C 0.564 175.199 174.600 0.058 0.000 0.988 49 S CA 1.027 59.274 58.200 0.078 0.000 0.944 49 S CB -0.564 62.670 63.200 0.057 0.000 0.762 49 S HN 0.633 nan 8.310 nan 0.000 0.526 50 Q N -1.220 118.634 119.800 0.090 0.000 2.164 50 Q HA 0.310 4.637 4.340 -0.021 0.000 0.226 50 Q C -1.238 174.622 176.000 -0.233 0.000 0.813 50 Q CA -0.254 55.508 55.803 -0.068 0.000 0.978 50 Q CB 0.606 29.287 28.738 -0.094 0.000 1.149 50 Q HN 0.611 nan 8.270 nan 0.000 0.489 51 W N 0.379 121.686 121.300 0.013 0.000 2.998 51 W HA 0.541 5.188 4.660 -0.020 0.000 0.335 51 W C -0.956 175.578 176.519 0.025 0.000 1.110 51 W CA -0.642 56.710 57.345 0.011 0.000 1.230 51 W CB 1.511 30.970 29.460 -0.002 0.000 1.405 51 W HN -0.340 nan 8.180 nan 0.000 0.493 52 V N 3.371 123.441 119.914 0.260 0.000 2.628 52 V HA 0.553 4.660 4.120 -0.021 0.000 0.306 52 V C -0.548 175.666 176.094 0.200 0.000 1.045 52 V CA -1.122 61.286 62.300 0.180 0.000 0.905 52 V CB 1.769 33.651 31.823 0.098 0.000 0.997 52 V HN 0.279 nan 8.190 nan 0.000 0.436 53 V N 3.556 123.564 119.914 0.157 0.000 2.394 53 V HA 0.706 4.814 4.120 -0.021 0.000 0.282 53 V C 0.195 176.347 176.094 0.097 0.000 1.031 53 V CA 0.224 62.608 62.300 0.139 0.000 0.881 53 V CB 1.498 33.395 31.823 0.124 0.000 0.982 53 V HN 0.980 nan 8.190 nan 0.000 0.451 54 S N 3.090 118.834 115.700 0.073 0.000 2.903 54 S HA 0.883 5.341 4.470 -0.021 0.000 0.314 54 S C -0.630 173.959 174.600 -0.019 0.000 1.177 54 S CA 0.078 58.289 58.200 0.019 0.000 0.859 54 S CB 1.722 64.916 63.200 -0.010 0.000 1.265 54 S HN 1.073 nan 8.310 nan 0.000 0.584 55 A N 0.593 123.361 122.820 -0.086 0.000 2.306 55 A HA 0.747 5.055 4.320 -0.021 0.000 0.314 55 A C 1.129 178.597 177.584 -0.194 0.000 1.164 55 A CA 0.128 52.077 52.037 -0.148 0.000 0.822 55 A CB 0.501 19.346 19.000 -0.260 0.000 1.130 55 A HN 1.323 nan 8.150 nan 0.000 0.496 56 A N 1.205 123.854 122.820 -0.286 0.000 1.978 56 A HA -0.182 4.125 4.320 -0.021 0.000 0.220 56 A C 1.745 179.089 177.584 -0.400 0.000 1.170 56 A CA 1.849 53.585 52.037 -0.501 0.000 0.636 56 A CB -0.977 17.281 19.000 -1.237 0.000 0.810 56 A HN 1.094 nan 8.150 nan 0.000 0.448 57 H N -2.240 116.692 119.070 -0.229 0.000 2.559 57 H HA 0.008 4.551 4.556 -0.021 0.000 0.273 57 H C 1.274 176.660 175.328 0.095 0.000 1.000 57 H CA 1.164 57.233 56.048 0.035 0.000 1.195 57 H CB -0.562 29.284 29.762 0.141 0.000 1.368 57 H HN 0.408 nan 8.280 nan 0.000 0.592 58 c N 0.947 119.444 118.600 -0.171 0.000 2.626 58 c HA 0.078 4.635 4.570 -0.021 0.000 0.266 58 c C 0.959 175.131 174.090 0.137 0.000 1.317 58 c CA -0.634 55.699 56.329 0.007 0.000 1.716 58 c CB -2.145 40.336 42.510 -0.047 0.000 1.819 58 c HN 0.579 nan 8.230 nan 0.000 0.578 59 Y N 3.982 124.280 120.300 -0.003 0.000 2.712 59 Y HA 0.279 4.814 4.550 -0.024 0.000 0.333 59 Y C 0.532 176.416 175.900 -0.027 0.000 1.225 59 Y CA 0.776 58.877 58.100 0.003 0.000 1.499 59 Y CB 0.145 38.598 38.460 -0.013 0.000 1.288 59 Y HN 0.476 nan 8.280 nan 0.000 0.575 60 K N 2.152 121.948 120.400 -1.007 0.000 2.615 60 K HA 0.516 4.823 4.320 -0.021 0.000 0.291 60 K C -1.321 174.726 176.600 -0.921 0.000 1.017 60 K CA -1.006 54.714 56.287 -0.945 0.000 0.882 60 K CB 0.829 32.972 32.500 -0.595 0.000 1.522 60 K HN 0.461 nan 8.250 nan 0.000 0.412 61 S N -0.413 114.959 115.700 -0.547 0.000 2.593 61 S HA 0.444 4.901 4.470 -0.021 0.000 0.269 61 S C 0.848 175.302 174.600 -0.243 0.000 1.334 61 S CA 0.747 58.771 58.200 -0.293 0.000 1.015 61 S CB 0.686 63.794 63.200 -0.154 0.000 0.912 61 S HN 1.178 nan 8.310 nan 0.000 0.541 62 G N 1.103 109.808 108.800 -0.157 0.000 2.160 62 G HA2 -0.225 3.722 3.960 -0.021 0.000 0.244 62 G HA3 -0.225 3.722 3.960 -0.021 0.000 0.244 62 G C -0.038 174.789 174.900 -0.122 0.000 1.022 62 G CA -0.268 44.755 45.100 -0.129 0.000 0.741 62 G HN 0.621 nan 8.290 nan 0.000 0.508 63 I N 0.433 120.942 120.570 -0.101 0.000 2.496 63 I HA 0.236 4.393 4.170 -0.021 0.000 0.285 63 I C 0.757 176.837 176.117 -0.061 0.000 1.080 63 I CA 0.029 61.307 61.300 -0.036 0.000 1.404 63 I CB 1.336 39.340 38.000 0.007 0.000 1.403 63 I HN 0.261 nan 8.210 nan 0.000 0.539 64 Q N 5.937 125.688 119.800 -0.082 0.000 2.322 64 Q HA 0.436 4.763 4.340 -0.021 0.000 0.265 64 Q C -1.442 174.469 176.000 -0.148 0.000 0.985 64 Q CA -0.701 55.033 55.803 -0.115 0.000 0.849 64 Q CB 1.955 30.598 28.738 -0.158 0.000 1.274 64 Q HN 0.495 nan 8.270 nan 0.000 0.449 65 V N 5.003 124.854 119.914 -0.106 0.000 2.432 65 V HA 0.398 4.505 4.120 -0.021 0.000 0.275 65 V C -0.075 175.973 176.094 -0.077 0.000 1.043 65 V CA -0.361 61.879 62.300 -0.099 0.000 0.925 65 V CB 1.246 33.038 31.823 -0.052 0.000 0.985 65 V HN 0.727 nan 8.190 nan 0.000 0.466 66 R N 4.973 125.405 120.500 -0.114 0.000 2.288 66 R HA 0.612 4.939 4.340 -0.021 0.000 0.326 66 R C -1.159 175.171 176.300 0.051 0.000 0.959 66 R CA -0.559 55.512 56.100 -0.047 0.000 0.834 66 R CB 1.213 31.336 30.300 -0.295 0.000 1.157 66 R HN 0.515 nan 8.270 nan 0.000 0.470 70 E N 0.660 120.959 120.200 0.164 0.000 2.354 70 E HA 0.332 4.669 4.350 -0.021 0.000 0.269 70 E C 0.167 176.948 176.600 0.302 0.000 1.036 70 E CA 0.005 56.518 56.400 0.189 0.000 0.876 70 E CB 2.410 32.150 29.700 0.067 0.000 1.009 70 E HN 0.244 nan 8.360 nan 0.000 0.416 71 D N 1.106 121.649 120.400 0.238 0.000 3.136 71 D HA -0.071 4.556 4.640 -0.021 0.000 0.254 71 D C 0.017 176.514 176.300 0.328 0.000 1.563 71 D CA -0.119 54.052 54.000 0.285 0.000 1.225 71 D CB 0.228 41.113 40.800 0.143 0.000 1.079 71 D HN 0.233 nan 8.370 nan 0.000 0.314 72 N N 1.206 120.011 118.700 0.175 0.000 2.399 72 N HA 0.036 4.763 4.740 -0.021 0.000 0.259 72 N C 1.166 176.697 175.510 0.034 0.000 1.160 72 N CA -0.017 53.110 53.050 0.127 0.000 0.946 72 N CB 0.414 38.948 38.487 0.080 0.000 1.156 72 N HN 0.439 nan 8.380 nan 0.000 0.489 73 I N 0.369 120.882 120.570 -0.096 0.000 3.176 73 I HA 0.016 4.173 4.170 -0.021 0.000 0.275 73 I C 0.542 176.579 176.117 -0.133 0.000 1.298 73 I CA 0.707 61.841 61.300 -0.276 0.000 1.445 73 I CB -0.085 37.497 38.000 -0.697 0.000 1.075 73 I HN 0.209 nan 8.210 nan 0.000 0.482 74 N N 0.688 119.358 118.700 -0.050 0.000 2.205 74 N HA 0.271 4.998 4.740 -0.021 0.000 0.201 74 N C -0.442 175.076 175.510 0.013 0.000 1.128 74 N CA 0.246 53.287 53.050 -0.015 0.000 0.867 74 N CB 1.821 40.308 38.487 -0.000 0.000 0.996 74 N HN 0.176 nan 8.380 nan 0.000 0.503 75 V N 1.199 121.127 119.914 0.024 0.000 2.638 75 V HA 0.297 4.404 4.120 -0.021 0.000 0.306 75 V C -0.003 176.116 176.094 0.041 0.000 1.052 75 V CA -0.859 61.460 62.300 0.032 0.000 0.885 75 V CB 2.774 34.614 31.823 0.030 0.000 0.999 75 V HN -0.282 nan 8.190 nan 0.000 0.424 76 V N 4.477 124.413 119.914 0.036 0.000 2.397 76 V HA 0.175 4.282 4.120 -0.021 0.000 0.262 76 V C 1.033 177.127 176.094 -0.000 0.000 1.047 76 V CA 0.359 62.668 62.300 0.015 0.000 1.003 76 V CB 0.432 32.247 31.823 -0.014 0.000 1.037 76 V HN 1.014 nan 8.190 nan 0.000 0.480 77 E N 3.412 123.614 120.200 0.005 0.000 2.431 77 E HA 0.385 4.722 4.350 -0.021 0.000 0.200 77 E C 0.975 177.571 176.600 -0.006 0.000 0.995 77 E CA 0.487 56.891 56.400 0.007 0.000 0.915 77 E CB 0.800 30.515 29.700 0.024 0.000 0.930 77 E HN 0.929 nan 8.360 nan 0.000 0.496 78 G N 1.260 110.046 108.800 -0.024 0.000 2.674 78 G HA2 -0.153 3.794 3.960 -0.021 0.000 0.686 78 G HA3 -0.153 3.794 3.960 -0.021 0.000 0.686 78 G C -0.105 174.781 174.900 -0.022 0.000 1.195 78 G CA -0.403 44.678 45.100 -0.032 0.000 0.776 78 G HN 0.065 nan 8.290 nan 0.000 0.654 79 N N -1.508 117.172 118.700 -0.033 0.000 2.980 79 N HA -0.136 4.591 4.740 -0.021 0.000 0.213 79 N C 0.431 175.928 175.510 -0.021 0.000 0.892 79 N CA 1.920 54.960 53.050 -0.018 0.000 1.025 79 N CB -0.874 37.617 38.487 0.006 0.000 1.030 79 N HN 0.922 nan 8.380 nan 0.000 0.585 80 E N 1.418 121.584 120.200 -0.056 0.000 2.392 80 E HA 0.260 4.597 4.350 -0.021 0.000 0.264 80 E C 0.171 176.697 176.600 -0.123 0.000 1.024 80 E CA 0.535 56.899 56.400 -0.061 0.000 0.903 80 E CB 0.532 30.137 29.700 -0.160 0.000 0.963 80 E HN 0.143 nan 8.360 nan 0.000 0.432 81 Q N 1.944 121.740 119.800 -0.007 0.000 2.309 81 Q HA 0.364 4.691 4.340 -0.021 0.000 0.270 81 Q C -1.197 174.931 176.000 0.213 0.000 1.023 81 Q CA -0.639 55.165 55.803 0.002 0.000 0.758 81 Q CB 1.211 29.963 28.738 0.023 0.000 1.247 81 Q HN 0.366 nan 8.270 nan 0.000 0.455 82 F N 3.511 123.440 119.950 -0.035 0.000 2.385 82 F HA 0.535 5.049 4.527 -0.023 0.000 0.360 82 F C 0.076 175.850 175.800 -0.044 0.000 1.122 82 F CA -1.297 56.676 58.000 -0.045 0.000 1.090 82 F CB 0.565 39.537 39.000 -0.048 0.000 1.150 82 F HN 0.340 nan 8.300 nan 0.000 0.472 83 I N 2.090 122.729 120.570 0.115 0.000 2.499 83 I HA 0.244 4.401 4.170 -0.021 0.000 0.288 83 I C -0.073 176.039 176.117 -0.007 0.000 1.048 83 I CA -0.607 60.715 61.300 0.036 0.000 1.062 83 I CB 2.105 40.112 38.000 0.011 0.000 1.238 83 I HN 0.320 nan 8.210 nan 0.000 0.426 84 S N 3.668 119.357 115.700 -0.019 0.000 2.572 84 S HA 0.397 4.854 4.470 -0.021 0.000 0.279 84 S C 0.421 174.983 174.600 -0.063 0.000 1.341 84 S CA -0.640 57.534 58.200 -0.043 0.000 1.043 84 S CB 1.112 64.289 63.200 -0.038 0.000 0.887 84 S HN 0.699 nan 8.310 nan 0.000 0.516 85 A N 1.949 124.727 122.820 -0.070 0.000 2.440 85 A HA 0.374 4.682 4.320 -0.021 0.000 0.251 85 A C 1.249 178.781 177.584 -0.086 0.000 1.089 85 A CA -0.184 51.801 52.037 -0.087 0.000 0.779 85 A CB 0.073 19.035 19.000 -0.064 0.000 1.022 85 A HN 0.914 nan 8.150 nan 0.000 0.492 86 S N 1.599 117.226 115.700 -0.121 0.000 2.483 86 S HA 0.194 4.651 4.470 -0.021 0.000 0.221 86 S C 0.496 175.048 174.600 -0.079 0.000 1.030 86 S CA 0.329 58.469 58.200 -0.100 0.000 0.925 86 S CB -0.004 63.122 63.200 -0.123 0.000 0.795 86 S HN 0.676 nan 8.310 nan 0.000 0.511 87 K N 0.844 121.183 120.400 -0.102 0.000 2.501 87 K HA 0.577 4.884 4.320 -0.021 0.000 0.252 87 K C -1.647 174.964 176.600 0.017 0.000 0.934 87 K CA -0.403 55.865 56.287 -0.032 0.000 0.797 87 K CB 2.326 34.800 32.500 -0.045 0.000 1.270 87 K HN 0.001 nan 8.250 nan 0.000 0.431 88 S N 2.617 118.386 115.700 0.115 0.000 2.707 88 S HA 0.457 4.914 4.470 -0.021 0.000 0.312 88 S C -0.349 174.379 174.600 0.214 0.000 1.116 88 S CA -0.693 57.621 58.200 0.190 0.000 1.078 88 S CB 0.359 63.716 63.200 0.261 0.000 0.997 88 S HN 0.422 nan 8.310 nan 0.000 0.477 89 I N 3.266 123.966 120.570 0.217 0.000 2.347 89 I HA 0.276 4.433 4.170 -0.021 0.000 0.283 89 I C -0.306 175.958 176.117 0.245 0.000 1.058 89 I CA -0.721 60.705 61.300 0.209 0.000 1.202 89 I CB 0.977 39.111 38.000 0.222 0.000 1.386 89 I HN 0.252 nan 8.210 nan 0.000 0.475 90 V N 5.464 125.455 119.914 0.128 0.000 2.614 90 V HA 0.015 4.122 4.120 -0.021 0.000 0.291 90 V C 0.864 177.048 176.094 0.150 0.000 1.049 90 V CA -0.330 62.013 62.300 0.073 0.000 1.038 90 V CB 0.753 32.520 31.823 -0.092 0.000 0.980 90 V HN 0.585 nan 8.190 nan 0.000 0.481 91 H N 7.384 126.450 119.070 -0.007 0.000 3.157 91 H HA -0.001 4.540 4.556 -0.024 0.000 0.299 91 H C -1.589 173.741 175.328 0.003 0.000 0.961 91 H CA -0.891 55.063 56.048 -0.157 0.000 1.428 91 H CB 1.406 30.902 29.762 -0.443 0.000 1.459 91 H HN 0.432 nan 8.280 nan 0.000 0.566 92 P HA -0.088 nan 4.420 nan 0.000 0.221 92 P C 0.757 178.111 177.300 0.089 0.000 1.145 92 P CA 1.075 64.179 63.100 0.006 0.000 0.795 92 P CB 0.373 32.058 31.700 -0.025 0.000 0.775 93 S N -2.409 113.417 115.700 0.209 0.000 2.614 93 S HA 0.069 4.526 4.470 -0.021 0.000 0.230 93 S C 0.250 174.960 174.600 0.183 0.000 0.952 93 S CA -0.578 57.742 58.200 0.199 0.000 0.949 93 S CB -1.009 62.312 63.200 0.202 0.000 0.786 93 S HN 0.214 nan 8.310 nan 0.000 0.478 94 Y N 3.460 123.808 120.300 0.080 0.000 2.620 94 Y HA 0.108 4.647 4.550 -0.019 0.000 0.330 94 Y C 0.308 176.206 175.900 -0.004 0.000 1.186 94 Y CA 0.081 58.189 58.100 0.013 0.000 1.467 94 Y CB 0.342 38.813 38.460 0.017 0.000 1.262 94 Y HN 0.090 nan 8.280 nan 0.000 0.550 95 N N 3.644 121.994 118.700 -0.582 0.000 2.407 95 N HA 0.053 4.780 4.740 -0.021 0.000 0.277 95 N C -0.024 174.943 175.510 -0.905 0.000 0.995 95 N CA 0.083 52.767 53.050 -0.610 0.000 0.903 95 N CB 1.681 39.995 38.487 -0.289 0.000 1.218 95 N HN 0.811 nan 8.380 nan 0.000 0.487 96 S N 2.811 118.024 115.700 -0.811 0.000 2.561 96 S HA 0.045 4.502 4.470 -0.021 0.000 0.225 96 S C 0.937 175.361 174.600 -0.293 0.000 0.977 96 S CA 0.242 58.116 58.200 -0.543 0.000 0.926 96 S CB 0.078 63.142 63.200 -0.226 0.000 0.769 96 S HN 0.530 nan 8.310 nan 0.000 0.533 97 N N 2.031 120.557 118.700 -0.290 0.000 2.349 97 N HA -0.007 4.721 4.740 -0.021 0.000 0.180 97 N C 1.857 177.191 175.510 -0.293 0.000 1.024 97 N CA 1.928 54.835 53.050 -0.239 0.000 0.869 97 N CB -0.565 37.811 38.487 -0.185 0.000 1.022 97 N HN 0.750 nan 8.380 nan 0.000 0.433 98 T N -1.012 113.370 114.554 -0.288 0.000 3.057 98 T HA 0.240 4.578 4.350 -0.021 0.000 0.254 98 T C 1.067 175.560 174.700 -0.345 0.000 1.094 98 T CA -0.052 61.864 62.100 -0.308 0.000 1.088 98 T CB 0.112 68.861 68.868 -0.198 0.000 0.934 98 T HN 0.163 nan 8.240 nan 0.000 0.497 99 L N -0.010 121.050 121.223 -0.273 0.000 4.496 99 L HA -0.168 4.159 4.340 -0.021 0.000 0.419 99 L C 0.146 177.048 176.870 0.053 0.000 1.139 99 L CA 0.107 54.901 54.840 -0.076 0.000 0.975 99 L CB -2.453 39.527 42.059 -0.132 0.000 2.099 99 L HN 0.422 nan 8.230 nan 0.000 0.818 100 N N 2.062 120.750 118.700 -0.019 0.000 2.492 100 N HA 0.082 4.809 4.740 -0.021 0.000 0.262 100 N C 0.828 176.392 175.510 0.089 0.000 1.202 100 N CA 0.741 53.817 53.050 0.043 0.000 0.926 100 N CB 0.295 38.779 38.487 -0.004 0.000 1.078 100 N HN 0.230 nan 8.380 nan 0.000 0.454 101 N N 0.938 119.683 118.700 0.075 0.000 2.758 101 N HA -0.223 4.505 4.740 -0.021 0.000 0.248 101 N C -1.273 174.225 175.510 -0.019 0.000 1.076 101 N CA 0.475 53.488 53.050 -0.061 0.000 0.696 101 N CB -1.109 37.261 38.487 -0.195 0.000 0.979 101 N HN 0.642 nan 8.380 nan 0.000 0.550 102 D N 1.287 121.714 120.400 0.045 0.000 2.545 102 D HA 0.388 5.015 4.640 -0.021 0.000 0.227 102 D C 0.065 176.270 176.300 -0.157 0.000 1.150 102 D CA 0.135 54.152 54.000 0.027 0.000 1.046 102 D CB -0.249 40.672 40.800 0.201 0.000 1.098 102 D HN 0.498 nan 8.370 nan 0.000 0.502 103 I N 1.870 122.280 120.570 -0.268 0.000 2.752 103 I HA 0.416 4.573 4.170 -0.021 0.000 0.295 103 I C -1.814 174.251 176.117 -0.087 0.000 1.219 103 I CA -0.908 60.254 61.300 -0.232 0.000 1.030 103 I CB 1.819 39.541 38.000 -0.463 0.000 1.259 103 I HN 0.107 nan 8.210 nan 0.000 0.423 104 M N 7.726 127.351 119.600 0.043 0.000 2.378 104 M HA 0.542 5.009 4.480 -0.021 0.000 0.289 104 M C -2.219 174.220 176.300 0.231 0.000 1.136 104 M CA -0.581 54.810 55.300 0.151 0.000 0.917 104 M CB 2.166 34.817 32.600 0.084 0.000 1.669 104 M HN 0.506 nan 8.290 nan 0.000 0.461 105 L N 5.364 126.773 121.223 0.309 0.000 2.317 105 L HA 0.613 4.940 4.340 -0.021 0.000 0.281 105 L C -1.003 176.065 176.870 0.329 0.000 1.024 105 L CA -0.599 54.437 54.840 0.328 0.000 0.810 105 L CB 1.863 44.108 42.059 0.309 0.000 1.240 105 L HN 0.671 nan 8.230 nan 0.000 0.427 106 I N 3.343 124.075 120.570 0.270 0.000 2.406 106 I HA 0.324 4.481 4.170 -0.021 0.000 0.290 106 I C -0.168 175.855 176.117 -0.157 0.000 0.999 106 I CA -0.593 60.755 61.300 0.080 0.000 1.124 106 I CB 1.846 39.868 38.000 0.038 0.000 1.289 106 I HN 0.511 nan 8.210 nan 0.000 0.441 107 K N 6.930 127.011 120.400 -0.531 0.000 2.201 107 K HA 0.536 4.843 4.320 -0.021 0.000 0.278 107 K C -0.836 175.460 176.600 -0.505 0.000 1.027 107 K CA -0.587 55.074 56.287 -1.043 0.000 0.909 107 K CB 1.004 32.678 32.500 -1.377 0.000 1.062 107 K HN 0.548 nan 8.250 nan 0.000 0.465 108 L N 4.554 125.512 121.223 -0.440 0.000 2.397 108 L HA 0.135 4.462 4.340 -0.021 0.000 0.271 108 L C 1.616 178.359 176.870 -0.211 0.000 1.148 108 L CA -0.095 54.603 54.840 -0.238 0.000 0.825 108 L CB 0.903 42.866 42.059 -0.160 0.000 1.117 108 L HN 0.788 nan 8.230 nan 0.000 0.456 109 K N 1.015 121.333 120.400 -0.136 0.000 2.097 109 K HA -0.064 4.243 4.320 -0.021 0.000 0.206 109 K C 0.146 176.697 176.600 -0.082 0.000 1.049 109 K CA 0.928 57.154 56.287 -0.102 0.000 0.933 109 K CB 0.279 32.738 32.500 -0.068 0.000 0.717 109 K HN 0.683 nan 8.250 nan 0.000 0.442 110 S N -0.665 114.993 115.700 -0.070 0.000 2.570 110 S HA 0.561 5.018 4.470 -0.021 0.000 0.286 110 S C -1.149 173.422 174.600 -0.049 0.000 1.099 110 S CA -0.960 57.210 58.200 -0.050 0.000 0.913 110 S CB 1.926 65.108 63.200 -0.030 0.000 1.085 110 S HN 0.319 nan 8.310 nan 0.000 0.480 111 A N 1.392 124.193 122.820 -0.033 0.000 2.462 111 A HA 0.620 4.927 4.320 -0.021 0.000 0.243 111 A C 0.649 178.229 177.584 -0.006 0.000 1.076 111 A CA -0.155 51.872 52.037 -0.017 0.000 0.773 111 A CB -0.385 18.615 19.000 0.001 0.000 1.010 111 A HN 1.169 nan 8.150 nan 0.000 0.493 112 A N 2.378 125.201 122.820 0.005 0.000 2.483 112 A HA 0.454 4.761 4.320 -0.021 0.000 0.238 112 A C 0.748 178.343 177.584 0.019 0.000 1.070 112 A CA 0.058 52.105 52.037 0.016 0.000 0.770 112 A CB -0.088 18.931 19.000 0.031 0.000 1.008 112 A HN 0.948 nan 8.150 nan 0.000 0.497 113 S N 1.721 117.431 115.700 0.016 0.000 2.405 113 S HA 0.325 4.782 4.470 -0.021 0.000 0.291 113 S C 0.012 174.626 174.600 0.023 0.000 1.137 113 S CA -0.197 58.012 58.200 0.015 0.000 1.061 113 S CB -0.387 62.817 63.200 0.006 0.000 1.001 113 S HN 0.476 nan 8.310 nan 0.000 0.507 114 L N 4.827 126.067 121.223 0.028 0.000 2.380 114 L HA 0.396 4.723 4.340 -0.021 0.000 0.273 114 L C 0.427 177.315 176.870 0.030 0.000 1.138 114 L CA -0.371 54.491 54.840 0.036 0.000 0.832 114 L CB 0.237 42.321 42.059 0.041 0.000 1.124 114 L HN 0.697 nan 8.230 nan 0.000 0.454 115 N N -0.836 117.883 118.700 0.033 0.000 3.449 115 N HA 0.143 4.870 4.740 -0.021 0.000 0.312 115 N C 0.234 175.764 175.510 0.032 0.000 1.582 115 N CA -0.236 52.831 53.050 0.027 0.000 0.850 115 N CB 0.450 38.949 38.487 0.020 0.000 1.822 115 N HN 0.289 nan 8.380 nan 0.000 0.577 116 S N -1.085 114.631 115.700 0.027 0.000 2.474 116 S HA -0.006 4.451 4.470 -0.021 0.000 0.235 116 S C 1.200 175.819 174.600 0.031 0.000 0.997 116 S CA 0.626 58.844 58.200 0.030 0.000 0.949 116 S CB -0.368 62.847 63.200 0.024 0.000 0.766 116 S HN 0.563 nan 8.310 nan 0.000 0.517 117 R N -0.038 120.479 120.500 0.028 0.000 2.308 117 R HA 0.370 4.697 4.340 -0.021 0.000 0.202 117 R C -0.753 175.568 176.300 0.034 0.000 0.898 117 R CA 0.138 56.254 56.100 0.026 0.000 1.046 117 R CB 0.868 31.182 30.300 0.023 0.000 1.026 117 R HN 0.252 nan 8.270 nan 0.000 0.512 118 V N 1.038 120.977 119.914 0.042 0.000 2.445 118 V HA 0.654 4.761 4.120 -0.021 0.000 0.283 118 V C -0.908 175.227 176.094 0.069 0.000 1.014 118 V CA -0.807 61.526 62.300 0.056 0.000 0.852 118 V CB 1.390 33.243 31.823 0.050 0.000 1.021 118 V HN 0.163 nan 8.190 nan 0.000 0.435 119 A N 3.213 126.090 122.820 0.095 0.000 2.515 119 A HA 0.879 5.186 4.320 -0.021 0.000 0.298 119 A C -0.214 177.464 177.584 0.156 0.000 1.059 119 A CA -0.527 51.578 52.037 0.112 0.000 0.698 119 A CB 1.931 21.001 19.000 0.116 0.000 1.289 119 A HN 0.578 nan 8.150 nan 0.000 0.404 120 S N 0.162 115.936 115.700 0.123 0.000 2.592 120 S HA 0.501 4.958 4.470 -0.021 0.000 0.271 120 S C -0.161 174.491 174.600 0.086 0.000 1.326 120 S CA -0.078 58.191 58.200 0.115 0.000 1.024 120 S CB 0.850 64.097 63.200 0.079 0.000 0.921 120 S HN 0.719 nan 8.310 nan 0.000 0.527 121 I N 1.585 122.163 120.570 0.013 0.000 2.441 121 I HA 0.394 4.551 4.170 -0.021 0.000 0.295 121 I C 0.204 176.268 176.117 -0.089 0.000 0.994 121 I CA -0.113 61.095 61.300 -0.153 0.000 1.144 121 I CB 1.745 39.425 38.000 -0.534 0.000 1.314 121 I HN 0.584 nan 8.210 nan 0.000 0.445 122 S N 6.486 122.135 115.700 -0.086 0.000 2.580 122 S HA 0.480 4.937 4.470 -0.021 0.000 0.274 122 S C -0.079 174.491 174.600 -0.051 0.000 1.329 122 S CA -0.583 57.588 58.200 -0.048 0.000 1.036 122 S CB 0.279 63.457 63.200 -0.036 0.000 0.919 122 S HN 0.554 nan 8.310 nan 0.000 0.515 123 L N 4.691 125.901 121.223 -0.021 0.000 2.436 123 L HA 0.373 4.700 4.340 -0.021 0.000 0.265 123 L C -1.844 175.022 176.870 -0.006 0.000 1.168 123 L CA -2.011 52.827 54.840 -0.003 0.000 0.815 123 L CB 0.305 42.372 42.059 0.014 0.000 1.109 123 L HN 0.546 nan 8.230 nan 0.000 0.462 124 P HA 0.123 nan 4.420 nan 0.000 0.274 124 P C -0.537 176.762 177.300 -0.002 0.000 1.231 124 P CA -0.393 62.703 63.100 -0.007 0.000 0.790 124 P CB 0.613 32.312 31.700 -0.003 0.000 0.951 128 c N 2.117 120.692 118.600 -0.042 0.000 2.689 128 c HA 0.769 5.326 4.570 -0.021 0.000 0.409 128 c C 1.528 175.558 174.090 -0.100 0.000 1.293 128 c CA 0.369 56.657 56.329 -0.069 0.000 2.136 128 c CB -0.371 42.102 42.510 -0.062 0.000 2.719 128 c HN 1.114 nan 8.230 nan 0.000 0.644 129 A N 2.546 125.270 122.820 -0.161 0.000 2.271 129 A HA 0.687 4.995 4.320 -0.021 0.000 0.288 129 A C 0.384 177.863 177.584 -0.174 0.000 1.094 129 A CA -0.091 51.843 52.037 -0.173 0.000 0.828 129 A CB 0.381 19.244 19.000 -0.227 0.000 1.091 129 A HN 1.103 nan 8.150 nan 0.000 0.493 133 G N 0.870 109.636 108.800 -0.055 0.000 2.195 133 G HA2 -0.109 3.838 3.960 -0.021 0.000 0.246 133 G HA3 -0.109 3.838 3.960 -0.021 0.000 0.246 133 G C 0.533 175.401 174.900 -0.053 0.000 0.984 133 G CA 0.647 45.718 45.100 -0.048 0.000 0.633 133 G HN 1.742 nan 8.290 nan 0.000 0.525 134 T N 1.869 116.381 114.554 -0.071 0.000 2.902 134 T HA 0.518 4.856 4.350 -0.021 0.000 0.301 134 T C 0.667 175.329 174.700 -0.063 0.000 1.012 134 T CA 1.097 63.154 62.100 -0.071 0.000 1.151 134 T CB 1.094 69.901 68.868 -0.101 0.000 0.946 134 T HN 1.189 nan 8.240 nan 0.000 0.542 135 Q N 1.595 121.371 119.800 -0.040 0.000 2.267 135 Q HA 0.504 4.831 4.340 -0.021 0.000 0.255 135 Q C -0.086 175.901 176.000 -0.022 0.000 0.923 135 Q CA -0.769 55.021 55.803 -0.022 0.000 0.925 135 Q CB 0.310 29.051 28.738 0.005 0.000 1.195 135 Q HN 0.960 nan 8.270 nan 0.000 0.417 136 c N 1.015 119.603 118.600 -0.019 0.000 3.044 136 c HA 0.841 5.398 4.570 -0.021 0.000 0.315 136 c C -0.609 173.489 174.090 0.013 0.000 1.320 136 c CA -0.808 55.511 56.329 -0.017 0.000 1.582 136 c CB 1.608 44.088 42.510 -0.050 0.000 2.039 136 c HN 1.027 nan 8.230 nan 0.000 0.466 137 L N 2.302 123.539 121.223 0.023 0.000 2.305 137 L HA 0.710 5.037 4.340 -0.021 0.000 0.284 137 L C -0.808 176.074 176.870 0.020 0.000 1.013 137 L CA 0.036 54.903 54.840 0.046 0.000 0.819 137 L CB 0.264 42.373 42.059 0.083 0.000 1.227 137 L HN 0.563 nan 8.230 nan 0.000 0.417 138 I N 4.169 124.734 120.570 -0.008 0.000 2.441 138 I HA 0.643 4.800 4.170 -0.021 0.000 0.295 138 I C -0.303 175.780 176.117 -0.057 0.000 0.994 138 I CA -0.422 60.864 61.300 -0.023 0.000 1.144 138 I CB 1.966 39.949 38.000 -0.027 0.000 1.314 138 I HN 0.724 nan 8.210 nan 0.000 0.445 139 S N 3.078 118.738 115.700 -0.067 0.000 2.588 139 S HA 0.999 5.457 4.470 -0.021 0.000 0.275 139 S C -0.512 173.976 174.600 -0.185 0.000 1.130 139 S CA -0.798 57.291 58.200 -0.184 0.000 0.855 139 S CB 2.522 65.574 63.200 -0.247 0.000 1.116 139 S HN 1.139 nan 8.310 nan 0.000 0.472 140 G N -0.318 108.284 108.800 -0.331 0.000 2.316 140 G HA2 0.393 4.340 3.960 -0.021 0.000 0.296 140 G HA3 0.393 4.340 3.960 -0.021 0.000 0.296 140 G C -1.452 173.220 174.900 -0.379 0.000 1.399 140 G CA -0.830 44.105 45.100 -0.276 0.000 0.833 140 G HN 0.644 nan 8.290 nan 0.000 0.565 141 W N 1.214 122.454 121.300 -0.101 0.000 3.067 141 W HA 0.394 5.040 4.660 -0.023 0.000 0.417 141 W C 1.062 177.579 176.519 -0.003 0.000 1.029 141 W CA -0.117 57.106 57.345 -0.204 0.000 1.992 141 W CB 0.818 29.910 29.460 -0.613 0.000 1.122 141 W HN 0.804 nan 8.180 nan 0.000 0.681 142 G N 1.161 110.135 108.800 0.291 0.000 2.588 142 G HA2 -0.069 3.878 3.960 -0.021 0.000 0.278 142 G HA3 -0.069 3.878 3.960 -0.021 0.000 0.278 142 G C 0.049 175.080 174.900 0.220 0.000 1.307 142 G CA -0.427 44.908 45.100 0.392 0.000 1.016 142 G HN -0.063 nan 8.290 nan 0.000 0.503 143 N N -0.676 118.045 118.700 0.035 0.000 2.412 143 N HA -0.008 4.719 4.740 -0.021 0.000 0.254 143 N C 1.468 176.879 175.510 -0.164 0.000 1.232 143 N CA 0.780 53.588 53.050 -0.402 0.000 0.880 143 N CB 0.967 39.239 38.487 -0.359 0.000 1.076 143 N HN 0.483 nan 8.380 nan 0.000 0.458 144 T N -0.439 114.008 114.554 -0.178 0.000 3.069 144 T HA 0.229 4.566 4.350 -0.021 0.000 0.252 144 T C 0.414 175.070 174.700 -0.074 0.000 1.053 144 T CA 0.114 62.163 62.100 -0.086 0.000 0.964 144 T CB 0.162 68.994 68.868 -0.059 0.000 1.005 144 T HN 0.254 nan 8.240 nan 0.000 0.532 145 K N 1.500 121.840 120.400 -0.100 0.000 2.259 145 K HA 0.425 4.732 4.320 -0.021 0.000 0.252 145 K C 0.701 177.277 176.600 -0.040 0.000 0.936 145 K CA -0.165 56.085 56.287 -0.062 0.000 0.810 145 K CB 2.018 34.477 32.500 -0.068 0.000 1.143 145 K HN 0.199 nan 8.250 nan 0.000 0.427 146 S N -0.433 115.257 115.700 -0.017 0.000 2.501 146 S HA -0.035 4.423 4.470 -0.021 0.000 0.220 146 S C 0.570 175.172 174.600 0.003 0.000 0.997 146 S CA -0.076 58.124 58.200 0.000 0.000 0.919 146 S CB -0.015 63.190 63.200 0.008 0.000 0.778 146 S HN 0.495 nan 8.310 nan 0.000 0.523 147 S N -0.021 115.676 115.700 -0.005 0.000 2.779 147 S HA 0.739 5.197 4.470 -0.021 0.000 0.293 147 S C 0.199 174.794 174.600 -0.008 0.000 1.150 147 S CA -0.262 57.938 58.200 -0.001 0.000 1.057 147 S CB 0.910 64.112 63.200 0.003 0.000 1.021 147 S HN 1.477 nan 8.310 nan 0.000 0.485 148 G N 2.079 110.875 108.800 -0.007 0.000 2.512 148 G HA2 0.234 4.181 3.960 -0.021 0.000 0.210 148 G HA3 0.234 4.181 3.960 -0.021 0.000 0.210 148 G C -0.338 174.541 174.900 -0.034 0.000 1.295 148 G CA -0.070 45.025 45.100 -0.009 0.000 0.934 148 G HN 2.230 nan 8.290 nan 0.000 0.554 149 T N -3.231 111.297 114.554 -0.043 0.000 2.921 149 T HA 0.775 5.112 4.350 -0.021 0.000 0.297 149 T C -0.571 174.052 174.700 -0.129 0.000 1.013 149 T CA 0.488 62.519 62.100 -0.115 0.000 0.990 149 T CB 1.888 70.746 68.868 -0.016 0.000 1.023 149 T HN 2.059 nan 8.240 nan 0.000 0.447 150 S N 2.120 117.662 115.700 -0.263 0.000 2.614 150 S HA 0.621 5.078 4.470 -0.021 0.000 0.275 150 S C -1.895 172.544 174.600 -0.268 0.000 1.161 150 S CA -0.693 57.413 58.200 -0.156 0.000 0.969 150 S CB 0.699 63.855 63.200 -0.075 0.000 1.059 150 S HN 0.673 nan 8.310 nan 0.000 0.482 151 Y N 4.353 124.685 120.300 0.055 0.000 2.352 151 Y HA 0.542 5.078 4.550 -0.023 0.000 0.339 151 Y C -1.721 174.219 175.900 0.067 0.000 0.992 151 Y CA -1.538 56.604 58.100 0.070 0.000 1.100 151 Y CB 1.529 40.041 38.460 0.087 0.000 1.192 151 Y HN 0.525 nan 8.280 nan 0.000 0.458 152 P HA 0.207 nan 4.420 nan 0.000 0.279 152 P C -0.521 176.898 177.300 0.198 0.000 1.252 152 P CA -0.335 62.862 63.100 0.163 0.000 0.811 152 P CB 1.818 33.588 31.700 0.116 0.000 1.035 153 D N -0.522 119.971 120.400 0.155 0.000 2.201 153 D HA 0.003 4.631 4.640 -0.021 0.000 0.209 153 D C 0.905 177.358 176.300 0.255 0.000 0.961 153 D CA 1.006 55.096 54.000 0.151 0.000 0.861 153 D CB 0.051 40.907 40.800 0.094 0.000 0.997 153 D HN 0.280 nan 8.370 nan 0.000 0.486 154 V N -0.472 119.574 119.914 0.220 0.000 2.966 154 V HA 0.434 4.541 4.120 -0.021 0.000 0.317 154 V C 0.068 176.197 176.094 0.058 0.000 1.070 154 V CA -1.270 61.164 62.300 0.223 0.000 1.008 154 V CB 1.664 33.546 31.823 0.099 0.000 1.070 154 V HN -0.098 nan 8.190 nan 0.000 0.457 155 L N 2.854 123.994 121.223 -0.138 0.000 2.416 155 L HA 0.434 4.761 4.340 -0.021 0.000 0.272 155 L C 0.160 176.754 176.870 -0.459 0.000 1.161 155 L CA 0.593 54.991 54.840 -0.736 0.000 0.845 155 L CB 0.026 41.597 42.059 -0.814 0.000 1.119 155 L HN 0.755 nan 8.230 nan 0.000 0.464 156 K N 3.910 124.012 120.400 -0.498 0.000 2.221 156 K HA 0.585 4.892 4.320 -0.021 0.000 0.243 156 K C -1.164 175.168 176.600 -0.448 0.000 0.968 156 K CA -0.455 55.604 56.287 -0.380 0.000 0.846 156 K CB 1.737 34.087 32.500 -0.250 0.000 1.141 156 K HN 0.617 nan 8.250 nan 0.000 0.434 157 c N 1.328 119.571 118.600 -0.595 0.000 2.898 157 c HA 0.680 5.237 4.570 -0.021 0.000 0.304 157 c C -1.186 172.545 174.090 -0.599 0.000 1.237 157 c CA -0.822 55.096 56.329 -0.686 0.000 1.529 157 c CB 1.501 43.423 42.510 -0.980 0.000 2.021 157 c HN 0.761 nan 8.230 nan 0.000 0.474 158 L N 3.012 124.099 121.223 -0.227 0.000 2.543 158 L HA 0.533 4.860 4.340 -0.021 0.000 0.265 158 L C -1.238 175.709 176.870 0.129 0.000 0.945 158 L CA -0.188 54.673 54.840 0.034 0.000 0.869 158 L CB 1.266 43.360 42.059 0.059 0.000 1.294 158 L HN 0.493 nan 8.230 nan 0.000 0.405 159 K N 4.083 124.630 120.400 0.245 0.000 2.258 159 K HA 0.842 5.149 4.320 -0.021 0.000 0.284 159 K C -0.724 176.017 176.600 0.236 0.000 1.051 159 K CA -0.246 56.158 56.287 0.196 0.000 0.923 159 K CB 1.633 34.245 32.500 0.187 0.000 1.046 159 K HN 0.715 nan 8.250 nan 0.000 0.474 160 A N 4.776 127.666 122.820 0.116 0.000 2.488 160 A HA 0.610 4.917 4.320 -0.021 0.000 0.298 160 A C -2.723 174.803 177.584 -0.096 0.000 1.044 160 A CA -1.435 50.594 52.037 -0.013 0.000 0.693 160 A CB 1.817 20.808 19.000 -0.016 0.000 1.272 160 A HN 0.401 nan 8.150 nan 0.000 0.402 161 P HA 0.475 nan 4.420 nan 0.000 0.284 161 P C -0.496 176.740 177.300 -0.106 0.000 1.258 161 P CA -0.355 62.666 63.100 -0.133 0.000 0.824 161 P CB 0.908 32.524 31.700 -0.140 0.000 1.038 162 I N 2.333 122.864 120.570 -0.064 0.000 2.556 162 I HA 0.068 4.225 4.170 -0.021 0.000 0.284 162 I C 0.934 177.045 176.117 -0.010 0.000 1.114 162 I CA -0.088 61.204 61.300 -0.012 0.000 1.418 162 I CB -0.042 37.877 38.000 -0.134 0.000 1.394 162 I HN 0.117 nan 8.210 nan 0.000 0.552 163 L N 5.215 126.467 121.223 0.048 0.000 2.416 163 L HA 0.327 4.654 4.340 -0.021 0.000 0.262 163 L C 0.823 177.714 176.870 0.035 0.000 1.093 163 L CA -0.685 54.170 54.840 0.025 0.000 0.801 163 L CB 1.119 43.198 42.059 0.034 0.000 1.191 163 L HN 0.680 nan 8.230 nan 0.000 0.459 164 S N -0.865 114.846 115.700 0.019 0.000 2.573 164 S HA -0.006 4.451 4.470 -0.021 0.000 0.277 164 S C 0.575 175.199 174.600 0.041 0.000 1.346 164 S CA -0.628 57.584 58.200 0.020 0.000 1.034 164 S CB 0.857 64.063 63.200 0.010 0.000 0.879 164 S HN 0.591 nan 8.310 nan 0.000 0.528 165 D N 1.698 122.121 120.400 0.040 0.000 2.106 165 D HA -0.148 4.479 4.640 -0.021 0.000 0.191 165 D C 2.125 178.454 176.300 0.049 0.000 0.997 165 D CA 1.996 56.027 54.000 0.052 0.000 0.834 165 D CB -0.822 40.002 40.800 0.040 0.000 0.956 165 D HN 0.649 nan 8.370 nan 0.000 0.448 166 S N -0.163 115.557 115.700 0.033 0.000 2.368 166 S HA -0.167 4.290 4.470 -0.021 0.000 0.225 166 S C 2.073 176.689 174.600 0.026 0.000 1.030 166 S CA 1.904 60.122 58.200 0.029 0.000 0.999 166 S CB -0.258 62.953 63.200 0.018 0.000 0.844 166 S HN 0.176 nan 8.310 nan 0.000 0.459 167 S N -0.350 115.363 115.700 0.022 0.000 2.382 167 S HA -0.129 4.328 4.470 -0.021 0.000 0.228 167 S C 2.214 176.824 174.600 0.017 0.000 1.027 167 S CA 1.375 59.582 58.200 0.012 0.000 0.991 167 S CB -1.146 62.059 63.200 0.008 0.000 0.823 167 S HN 0.762 nan 8.310 nan 0.000 0.469 168 c N 1.594 120.223 118.600 0.050 0.000 2.436 168 c HA 0.031 4.588 4.570 -0.021 0.000 0.277 168 c C 2.627 176.786 174.090 0.115 0.000 1.241 168 c CA 1.342 57.726 56.329 0.092 0.000 1.721 168 c CB -1.256 41.322 42.510 0.113 0.000 2.043 168 c HN 0.657 nan 8.230 nan 0.000 0.472 169 K N 0.477 120.935 120.400 0.097 0.000 2.148 169 K HA -0.079 4.228 4.320 -0.021 0.000 0.204 169 K C 2.162 178.801 176.600 0.064 0.000 1.050 169 K CA 1.686 58.034 56.287 0.101 0.000 0.942 169 K CB -0.206 32.341 32.500 0.079 0.000 0.724 169 K HN 0.457 nan 8.250 nan 0.000 0.446 170 S N 0.946 116.661 115.700 0.026 0.000 2.406 170 S HA -0.079 4.378 4.470 -0.021 0.000 0.228 170 S C 2.091 176.661 174.600 -0.050 0.000 1.020 170 S CA 1.049 59.247 58.200 -0.004 0.000 0.965 170 S CB -0.054 63.139 63.200 -0.011 0.000 0.798 170 S HN 0.410 nan 8.310 nan 0.000 0.488 171 A N 0.116 122.872 122.820 -0.107 0.000 1.968 171 A HA 0.079 4.386 4.320 -0.021 0.000 0.217 171 A C 0.404 177.719 177.584 -0.447 0.000 1.169 171 A CA 0.906 52.756 52.037 -0.312 0.000 0.638 171 A CB -0.256 18.472 19.000 -0.453 0.000 0.812 171 A HN 0.518 nan 8.150 nan 0.000 0.446 172 Y N 0.033 120.370 120.300 0.062 0.000 2.511 172 Y HA 0.297 4.834 4.550 -0.021 0.000 0.356 172 Y C -2.650 173.316 175.900 0.110 0.000 1.002 172 Y CA -3.458 54.714 58.100 0.120 0.000 1.127 172 Y CB 0.467 39.044 38.460 0.195 0.000 1.137 172 Y HN 0.150 nan 8.280 nan 0.000 0.652 173 P HA 0.120 nan 4.420 nan 0.000 0.268 173 P C 1.000 178.371 177.300 0.118 0.000 1.204 173 P CA 0.949 64.120 63.100 0.119 0.000 0.768 173 P CB 1.280 33.021 31.700 0.068 0.000 0.842 174 G N 3.083 111.941 108.800 0.097 0.000 2.179 174 G HA2 -0.296 3.651 3.960 -0.021 0.000 0.257 174 G HA3 -0.296 3.651 3.960 -0.021 0.000 0.257 174 G C 0.527 175.474 174.900 0.079 0.000 1.010 174 G CA 0.444 45.587 45.100 0.072 0.000 0.736 174 G HN 0.609 nan 8.290 nan 0.000 0.513 175 Q N -1.175 118.709 119.800 0.141 0.000 2.157 175 Q HA 0.342 4.669 4.340 -0.021 0.000 0.235 175 Q C 0.608 176.747 176.000 0.232 0.000 0.803 175 Q CA -0.258 55.632 55.803 0.144 0.000 0.967 175 Q CB 1.166 30.023 28.738 0.198 0.000 1.150 175 Q HN 0.500 nan 8.270 nan 0.000 0.482 176 I N 2.923 123.626 120.570 0.222 0.000 2.297 176 I HA 0.166 4.323 4.170 -0.021 0.000 0.291 176 I C 0.806 177.005 176.117 0.136 0.000 1.033 176 I CA 0.027 61.449 61.300 0.203 0.000 1.253 176 I CB 0.529 38.634 38.000 0.174 0.000 1.396 176 I HN 0.083 nan 8.210 nan 0.000 0.476 177 T N 1.687 116.318 114.554 0.129 0.000 2.824 177 T HA 0.178 4.515 4.350 -0.021 0.000 0.277 177 T C 1.335 176.089 174.700 0.090 0.000 0.975 177 T CA -0.235 61.918 62.100 0.089 0.000 0.966 177 T CB 1.104 70.015 68.868 0.072 0.000 1.054 177 T HN 0.593 nan 8.240 nan 0.000 0.533 178 S N 0.201 115.938 115.700 0.063 0.000 2.507 178 S HA -0.068 4.389 4.470 -0.021 0.000 0.235 178 S C 1.056 175.697 174.600 0.069 0.000 0.988 178 S CA 0.230 58.463 58.200 0.054 0.000 0.944 178 S CB -0.612 62.599 63.200 0.019 0.000 0.762 178 S HN 0.711 nan 8.310 nan 0.000 0.526 179 N N 0.906 119.660 118.700 0.090 0.000 2.251 179 N HA 0.373 5.100 4.740 -0.021 0.000 0.217 179 N C -0.462 175.167 175.510 0.199 0.000 1.124 179 N CA 0.248 53.387 53.050 0.148 0.000 0.843 179 N CB 0.263 38.847 38.487 0.160 0.000 1.024 179 N HN 0.534 nan 8.380 nan 0.000 0.501 180 M N 0.201 119.907 119.600 0.175 0.000 2.550 180 M HA 0.472 4.939 4.480 -0.021 0.000 0.292 180 M C -1.193 175.227 176.300 0.199 0.000 1.221 180 M CA -1.034 54.341 55.300 0.125 0.000 0.873 180 M CB 2.576 35.228 32.600 0.086 0.000 1.727 180 M HN -0.041 nan 8.290 nan 0.000 0.459 181 F N -1.082 118.905 119.950 0.062 0.000 2.643 181 F HA 0.880 5.386 4.527 -0.036 0.000 0.314 181 F C -1.408 174.426 175.800 0.057 0.000 1.096 181 F CA -1.194 56.839 58.000 0.055 0.000 0.953 181 F CB 0.868 39.903 39.000 0.059 0.000 1.345 181 F HN 0.508 nan 8.300 nan 0.000 0.468 182 c N 1.946 120.683 118.600 0.229 0.000 2.365 182 c HA 0.928 5.485 4.570 -0.021 0.000 0.349 182 c C 0.045 174.331 174.090 0.326 0.000 1.191 182 c CA -0.123 56.299 56.329 0.155 0.000 2.114 182 c CB 0.614 43.189 42.510 0.108 0.000 2.367 182 c HN 1.044 nan 8.230 nan 0.000 0.530 183 A N 1.983 124.983 122.820 0.300 0.000 2.547 183 A HA 0.616 4.923 4.320 -0.021 0.000 0.279 183 A C -1.530 176.114 177.584 0.100 0.000 1.088 183 A CA -0.371 51.774 52.037 0.180 0.000 0.796 183 A CB 0.232 19.285 19.000 0.088 0.000 1.308 183 A HN 0.779 nan 8.150 nan 0.000 0.415 184 Y N 3.114 123.449 120.300 0.059 0.000 2.404 184 Y HA 0.327 4.866 4.550 -0.020 0.000 0.344 184 Y C 1.214 177.130 175.900 0.027 0.000 0.970 184 Y CA -0.503 57.621 58.100 0.039 0.000 1.180 184 Y CB 1.078 39.560 38.460 0.036 0.000 1.138 184 Y HN 0.644 nan 8.280 nan 0.000 0.510 185 L N 2.256 123.559 121.223 0.133 0.000 2.291 185 L HA -0.127 4.200 4.340 -0.021 0.000 0.214 185 L C 2.183 179.098 176.870 0.075 0.000 1.120 185 L CA 0.839 55.722 54.840 0.072 0.000 0.799 185 L CB -0.093 41.985 42.059 0.032 0.000 0.925 185 L HN 0.694 nan 8.230 nan 0.000 0.446 186 E N 1.234 121.495 120.200 0.103 0.000 2.482 186 E HA 0.008 4.345 4.350 -0.021 0.000 0.196 186 E C 0.746 177.377 176.600 0.052 0.000 1.047 186 E CA 0.736 57.175 56.400 0.064 0.000 0.869 186 E CB -0.015 29.719 29.700 0.056 0.000 0.836 186 E HN 0.274 nan 8.360 nan 0.000 0.520 187 G N 1.686 110.533 108.800 0.079 0.000 3.421 187 G HA2 -0.214 3.733 3.960 -0.021 0.000 0.656 187 G HA3 -0.214 3.733 3.960 -0.021 0.000 0.656 187 G C -0.731 174.189 174.900 0.033 0.000 1.007 187 G CA -0.036 45.100 45.100 0.060 0.000 0.811 187 G HN 0.243 nan 8.290 nan 0.000 0.433 188 K N 0.428 120.844 120.400 0.026 0.000 5.663 188 K HA 0.064 4.371 4.320 -0.021 0.000 0.861 188 K C -0.715 176.003 176.600 0.196 0.000 2.175 188 K CA 0.934 57.251 56.287 0.049 0.000 1.596 188 K CB -0.418 31.990 32.500 -0.154 0.000 2.697 188 K HN 1.048 nan 8.250 nan 0.000 0.196 189 D N 0.137 120.626 120.400 0.149 0.000 2.764 189 D HA 0.322 4.949 4.640 -0.021 0.000 0.293 189 D C -0.948 175.429 176.300 0.127 0.000 1.287 189 D CA 0.208 54.305 54.000 0.162 0.000 0.768 189 D CB 1.413 42.290 40.800 0.128 0.000 1.288 189 D HN 0.312 nan 8.370 nan 0.000 0.426 190 S N -0.434 115.357 115.700 0.151 0.000 2.686 190 S HA 0.807 5.264 4.470 -0.021 0.000 0.270 190 S C 0.044 174.701 174.600 0.095 0.000 1.194 190 S CA -0.394 57.883 58.200 0.129 0.000 0.990 190 S CB 1.509 64.825 63.200 0.192 0.000 1.029 190 S HN 0.727 nan 8.310 nan 0.000 0.560 191 c N -0.657 118.006 118.600 0.104 0.000 3.293 191 c HA 0.533 5.090 4.570 -0.021 0.000 0.362 191 c C -1.313 172.870 174.090 0.156 0.000 1.539 191 c CA -0.472 55.918 56.329 0.101 0.000 1.201 191 c CB 0.772 43.323 42.510 0.068 0.000 1.770 191 c HN 1.039 nan 8.230 nan 0.000 0.440 192 Q N 0.562 120.467 119.800 0.174 0.000 2.349 192 Q HA 0.414 4.741 4.340 -0.021 0.000 0.287 192 Q C 1.086 177.300 176.000 0.356 0.000 1.044 192 Q CA 2.270 58.223 55.803 0.250 0.000 0.918 192 Q CB 0.258 29.148 28.738 0.252 0.000 1.242 192 Q HN 1.578 nan 8.270 nan 0.000 0.405 193 G N 2.178 111.189 108.800 0.350 0.000 2.241 193 G HA2 -0.268 3.679 3.960 -0.021 0.000 0.244 193 G HA3 -0.268 3.679 3.960 -0.021 0.000 0.244 193 G C 0.478 175.628 174.900 0.417 0.000 0.998 193 G CA 0.272 45.622 45.100 0.417 0.000 0.621 193 G HN 0.672 nan 8.290 nan 0.000 0.519 194 D N 1.064 121.642 120.400 0.297 0.000 2.348 194 D HA 0.166 4.793 4.640 -0.021 0.000 0.211 194 D C 1.370 177.781 176.300 0.184 0.000 0.998 194 D CA 0.741 54.878 54.000 0.229 0.000 0.873 194 D CB 0.012 40.915 40.800 0.171 0.000 0.925 194 D HN 0.380 nan 8.370 nan 0.000 0.524 195 S N -0.250 115.560 115.700 0.183 0.000 2.599 195 S HA 0.216 4.673 4.470 -0.021 0.000 0.303 195 S C 1.611 176.219 174.600 0.013 0.000 1.267 195 S CA 0.913 59.192 58.200 0.132 0.000 1.055 195 S CB 0.670 63.974 63.200 0.173 0.000 0.790 195 S HN 0.506 nan 8.310 nan 0.000 0.500 196 G N 2.220 111.019 108.800 -0.003 0.000 2.225 196 G HA2 -0.204 3.744 3.960 -0.021 0.000 0.254 196 G HA3 -0.204 3.744 3.960 -0.021 0.000 0.254 196 G C 0.442 175.369 174.900 0.045 0.000 0.988 196 G CA 0.074 45.159 45.100 -0.026 0.000 0.625 196 G HN 1.142 nan 8.290 nan 0.000 0.527 197 G N 0.660 109.513 108.800 0.088 0.000 2.621 197 G HA2 0.625 4.572 3.960 -0.021 0.000 0.271 197 G HA3 0.625 4.572 3.960 -0.021 0.000 0.271 197 G C -2.053 172.923 174.900 0.126 0.000 1.236 197 G CA -0.360 44.808 45.100 0.114 0.000 0.958 197 G HN 0.328 nan 8.290 nan 0.000 0.512 198 P HA 0.291 nan 4.420 nan 0.000 0.284 198 P C -0.740 176.612 177.300 0.087 0.000 1.253 198 P CA -0.335 62.850 63.100 0.143 0.000 0.800 198 P CB 1.758 33.626 31.700 0.279 0.000 0.961 199 V N 4.025 123.967 119.914 0.047 0.000 2.326 199 V HA 0.237 4.344 4.120 -0.021 0.000 0.281 199 V C 0.263 176.360 176.094 0.006 0.000 1.015 199 V CA -0.623 61.665 62.300 -0.019 0.000 0.823 199 V CB 1.689 33.450 31.823 -0.103 0.000 1.009 199 V HN 0.274 nan 8.190 nan 0.000 0.436 200 V N 4.252 124.166 119.914 0.000 0.000 2.448 200 V HA 0.476 4.583 4.120 -0.021 0.000 0.295 200 V C -0.318 175.760 176.094 -0.027 0.000 1.025 200 V CA -0.318 61.959 62.300 -0.039 0.000 0.859 200 V CB 1.823 33.604 31.823 -0.071 0.000 0.988 200 V HN 0.983 nan 8.190 nan 0.000 0.431 201 c N 2.856 121.427 118.600 -0.049 0.000 2.346 201 c HA 0.509 5.067 4.570 -0.021 0.000 0.326 201 c C 0.893 174.954 174.090 -0.047 0.000 1.224 201 c CA -0.826 55.473 56.329 -0.050 0.000 1.408 201 c CB 0.347 42.809 42.510 -0.079 0.000 2.089 201 c HN 1.032 nan 8.230 nan 0.000 0.456 202 S N 1.303 116.984 115.700 -0.030 0.000 3.581 202 S HA -0.132 4.325 4.470 -0.021 0.000 0.354 202 S C 1.229 175.811 174.600 -0.031 0.000 1.059 202 S CA 1.610 59.794 58.200 -0.026 0.000 1.060 202 S CB -1.574 61.607 63.200 -0.031 0.000 0.908 202 S HN 2.449 nan 8.310 nan 0.000 0.475 203 G N -0.902 107.876 108.800 -0.037 0.000 2.159 203 G HA2 -0.310 3.637 3.960 -0.021 0.000 0.256 203 G HA3 -0.310 3.637 3.960 -0.021 0.000 0.256 203 G C -0.017 174.829 174.900 -0.091 0.000 0.977 203 G CA 0.774 45.842 45.100 -0.054 0.000 0.652 203 G HN 0.601 nan 8.290 nan 0.000 0.531 210 Q N 2.198 122.015 119.800 0.029 0.000 2.392 210 Q HA 0.499 4.826 4.340 -0.021 0.000 0.219 210 Q C 0.604 176.758 176.000 0.257 0.000 0.895 210 Q CA 0.782 56.628 55.803 0.071 0.000 0.929 210 Q CB 1.901 30.605 28.738 -0.056 0.000 1.077 210 Q HN 0.736 nan 8.270 nan 0.000 0.532 211 G N 0.333 109.292 108.800 0.265 0.000 2.660 211 G HA2 0.674 4.621 3.960 -0.021 0.000 0.294 211 G HA3 0.674 4.621 3.960 -0.021 0.000 0.294 211 G C -1.287 173.715 174.900 0.170 0.000 1.369 211 G CA -0.566 44.727 45.100 0.322 0.000 0.912 211 G HN 0.012 nan 8.290 nan 0.000 0.479 212 I N 0.846 121.515 120.570 0.164 0.000 2.436 212 I HA 0.246 4.403 4.170 -0.021 0.000 0.289 212 I C 0.049 176.300 176.117 0.223 0.000 1.010 212 I CA -1.079 60.309 61.300 0.147 0.000 1.098 212 I CB 2.324 40.372 38.000 0.079 0.000 1.266 212 I HN 0.126 nan 8.210 nan 0.000 0.434 213 V N 5.201 125.268 119.914 0.255 0.000 2.475 213 V HA -0.045 4.062 4.120 -0.021 0.000 0.292 213 V C 0.845 177.007 176.094 0.113 0.000 1.003 213 V CA 0.825 63.270 62.300 0.242 0.000 1.120 213 V CB 0.633 32.595 31.823 0.231 0.000 0.937 213 V HN 0.988 nan 8.190 nan 0.000 0.476 214 S N 5.058 120.724 115.700 -0.056 0.000 3.334 214 S HA 0.362 4.819 4.470 -0.021 0.000 0.224 214 S C -0.007 174.680 174.600 0.145 0.000 0.959 214 S CA 0.052 58.332 58.200 0.134 0.000 0.815 214 S CB 0.554 63.809 63.200 0.092 0.000 0.861 214 S HN 0.879 nan 8.310 nan 0.000 0.596 215 W N -0.038 121.095 121.300 -0.277 0.000 2.874 215 W HA 0.638 5.285 4.660 -0.021 0.000 0.403 215 W C -0.481 175.848 176.519 -0.317 0.000 1.144 215 W CA -0.465 56.716 57.345 -0.273 0.000 1.175 215 W CB 0.331 29.624 29.460 -0.278 0.000 1.483 215 W HN 0.659 nan 8.180 nan 0.000 0.591 216 G N 0.248 109.103 108.800 0.092 0.000 2.338 216 G HA2 0.398 4.345 3.960 -0.021 0.000 0.295 216 G HA3 0.398 4.345 3.960 -0.021 0.000 0.295 216 G C -1.853 173.171 174.900 0.207 0.000 1.461 216 G CA -0.113 44.948 45.100 -0.065 0.000 0.817 216 G HN 0.737 nan 8.290 nan 0.000 0.556 220 c N 0.972 119.610 118.600 0.063 0.000 3.246 220 c HA 0.781 5.338 4.570 -0.021 0.000 0.204 220 c C -0.532 173.591 174.090 0.054 0.000 1.879 220 c CA -0.623 55.741 56.329 0.058 0.000 1.318 220 c CB -0.822 41.716 42.510 0.048 0.000 2.288 220 c HN 0.603 nan 8.230 nan 0.000 0.530 221 Q N -0.038 119.796 119.800 0.057 0.000 2.896 221 Q HA 0.128 4.455 4.340 -0.021 0.000 0.241 221 Q C -1.198 174.826 176.000 0.040 0.000 0.999 221 Q CA -0.364 55.465 55.803 0.044 0.000 0.912 221 Q CB 0.819 29.585 28.738 0.045 0.000 2.012 221 Q HN 0.492 nan 8.270 nan 0.000 0.489 222 K N 0.983 121.399 120.400 0.027 0.000 2.485 222 K HA 0.045 4.353 4.320 -0.021 0.000 0.277 222 K C 0.158 176.757 176.600 -0.001 0.000 0.990 222 K CA 1.004 57.303 56.287 0.020 0.000 0.994 222 K CB 0.024 32.532 32.500 0.013 0.000 0.906 222 K HN 0.681 nan 8.250 nan 0.000 0.488 223 N N 1.414 120.107 118.700 -0.011 0.000 2.713 223 N HA -0.238 4.489 4.740 -0.021 0.000 0.251 223 N C -1.271 174.167 175.510 -0.121 0.000 1.117 223 N CA 1.033 54.050 53.050 -0.056 0.000 0.770 223 N CB -0.512 37.938 38.487 -0.062 0.000 1.137 223 N HN 0.450 nan 8.380 nan 0.000 0.566 224 K N 0.067 120.430 120.400 -0.062 0.000 2.687 224 K HA 0.257 4.564 4.320 -0.021 0.000 0.197 224 K C -2.535 174.112 176.600 0.078 0.000 1.049 224 K CA -1.365 54.888 56.287 -0.056 0.000 1.030 224 K CB 1.710 34.233 32.500 0.038 0.000 1.261 224 K HN 0.040 nan 8.250 nan 0.000 0.565 225 P HA 0.077 nan 4.420 nan 0.000 0.275 225 P C 0.210 177.553 177.300 0.073 0.000 1.266 225 P CA -0.287 62.869 63.100 0.094 0.000 0.793 225 P CB 0.685 32.427 31.700 0.069 0.000 1.074 226 G N -0.747 108.057 108.800 0.007 0.000 2.503 226 G HA2 0.455 4.403 3.960 -0.021 0.000 0.257 226 G HA3 0.455 4.403 3.960 -0.021 0.000 0.257 226 G C -0.755 173.793 174.900 -0.587 0.000 1.214 226 G CA -0.402 44.525 45.100 -0.288 0.000 0.839 226 G HN 0.329 nan 8.290 nan 0.000 0.559 227 V N 1.550 120.784 119.914 -1.134 0.000 2.495 227 V HA 0.479 4.586 4.120 -0.021 0.000 0.298 227 V C -1.082 174.202 176.094 -1.350 0.000 1.031 227 V CA -0.666 60.886 62.300 -1.246 0.000 0.871 227 V CB 1.016 31.662 31.823 -1.962 0.000 0.988 227 V HN 0.639 nan 8.190 nan 0.000 0.432 228 Y N 0.725 120.597 120.300 -0.714 0.000 2.462 228 Y HA 0.483 5.023 4.550 -0.017 0.000 0.346 228 Y C 0.775 176.361 175.900 -0.523 0.000 0.976 228 Y CA -0.869 56.834 58.100 -0.662 0.000 1.044 228 Y CB 1.946 39.763 38.460 -1.071 0.000 1.230 228 Y HN 0.556 nan 8.280 nan 0.000 0.455 229 T N 2.686 117.197 114.554 -0.072 0.000 2.888 229 T HA 0.035 4.373 4.350 -0.021 0.000 0.301 229 T C 0.118 174.934 174.700 0.193 0.000 1.001 229 T CA -0.374 61.756 62.100 0.050 0.000 1.147 229 T CB 0.151 69.031 68.868 0.020 0.000 0.931 229 T HN 0.399 nan 8.240 nan 0.000 0.541 230 K N 3.878 124.484 120.400 0.343 0.000 2.127 230 K HA 0.206 4.514 4.320 -0.021 0.000 0.261 230 K C 1.040 177.897 176.600 0.428 0.000 1.129 230 K CA -0.321 56.257 56.287 0.485 0.000 0.993 230 K CB -0.207 32.536 32.500 0.405 0.000 1.410 230 K HN 0.396 nan 8.250 nan 0.000 0.380 231 V N 3.029 123.163 119.914 0.367 0.000 2.469 231 V HA -0.348 3.759 4.120 -0.021 0.000 0.251 231 V C 2.287 178.549 176.094 0.281 0.000 1.064 231 V CA 1.878 64.377 62.300 0.332 0.000 1.066 231 V CB -0.986 30.964 31.823 0.211 0.000 0.667 231 V HN 0.991 nan 8.190 nan 0.000 0.461 232 c N 0.289 118.991 118.600 0.170 0.000 2.419 232 c HA -0.068 4.489 4.570 -0.021 0.000 0.283 232 c C 2.246 176.365 174.090 0.048 0.000 1.373 232 c CA 0.548 56.929 56.329 0.087 0.000 1.781 232 c CB -1.644 40.884 42.510 0.029 0.000 1.886 232 c HN 0.575 nan 8.230 nan 0.000 0.520 233 N N 0.163 118.864 118.700 0.001 0.000 2.494 233 N HA 0.030 4.757 4.740 -0.021 0.000 0.182 233 N C 0.726 176.003 175.510 -0.389 0.000 1.076 233 N CA 1.021 53.927 53.050 -0.241 0.000 0.908 233 N CB -0.379 37.855 38.487 -0.421 0.000 0.967 233 N HN 0.771 nan 8.380 nan 0.000 0.449 234 Y N -1.061 119.301 120.300 0.102 0.000 2.481 234 Y HA 0.250 4.775 4.550 -0.041 0.000 0.247 234 Y C 1.828 177.865 175.900 0.229 0.000 1.151 234 Y CA -0.275 57.941 58.100 0.194 0.000 1.238 234 Y CB 0.246 38.828 38.460 0.203 0.000 1.179 234 Y HN -0.205 nan 8.280 nan 0.000 0.524 235 V N -0.777 119.273 119.914 0.227 0.000 2.287 235 V HA -0.294 3.813 4.120 -0.021 0.000 0.248 235 V C 2.115 178.283 176.094 0.124 0.000 1.053 235 V CA 2.451 64.842 62.300 0.152 0.000 1.027 235 V CB -0.684 31.189 31.823 0.083 0.000 0.646 235 V HN 0.353 nan 8.190 nan 0.000 0.447 236 S N -1.474 114.298 115.700 0.121 0.000 2.368 236 S HA -0.247 4.210 4.470 -0.021 0.000 0.225 236 S C 1.506 176.188 174.600 0.135 0.000 1.030 236 S CA 1.734 59.990 58.200 0.094 0.000 0.999 236 S CB -0.485 62.764 63.200 0.083 0.000 0.844 236 S HN 0.785 nan 8.310 nan 0.000 0.459 237 W N 2.336 123.673 121.300 0.061 0.000 2.358 237 W HA -0.084 4.550 4.660 -0.042 0.000 0.303 237 W C 1.629 178.167 176.519 0.032 0.000 1.208 237 W CA 1.030 58.425 57.345 0.083 0.000 1.274 237 W CB -0.458 29.139 29.460 0.227 0.000 1.138 237 W HN 0.195 nan 8.180 nan 0.000 0.515 238 I N 0.898 121.525 120.570 0.095 0.000 2.142 238 I HA -0.366 3.791 4.170 -0.021 0.000 0.240 238 I C 2.462 178.363 176.117 -0.361 0.000 1.078 238 I CA 1.859 63.025 61.300 -0.224 0.000 1.343 238 I CB -0.650 37.361 38.000 0.019 0.000 1.046 238 I HN -0.074 nan 8.210 nan 0.000 0.405 239 K N 0.372 120.651 120.400 -0.202 0.000 2.057 239 K HA -0.221 4.086 4.320 -0.021 0.000 0.207 239 K C 2.164 178.611 176.600 -0.256 0.000 1.049 239 K CA 1.435 57.593 56.287 -0.216 0.000 0.931 239 K CB -0.235 32.198 32.500 -0.111 0.000 0.714 239 K HN 0.438 nan 8.250 nan 0.000 0.440 240 Q N -0.037 119.626 119.800 -0.228 0.000 2.079 240 Q HA -0.101 4.226 4.340 -0.021 0.000 0.200 240 Q C 2.073 177.883 176.000 -0.316 0.000 0.974 240 Q CA 1.689 57.366 55.803 -0.210 0.000 0.840 240 Q CB -0.078 28.583 28.738 -0.129 0.000 0.898 240 Q HN 0.299 nan 8.270 nan 0.000 0.430 241 T N 1.222 115.454 114.554 -0.535 0.000 2.812 241 T HA -0.047 4.290 4.350 -0.021 0.000 0.264 241 T C 1.890 176.251 174.700 -0.565 0.000 1.042 241 T CA 0.770 62.508 62.100 -0.604 0.000 1.140 241 T CB -0.121 68.118 68.868 -1.049 0.000 0.870 241 T HN 0.182 nan 8.240 nan 0.000 0.445 242 I N 1.504 121.619 120.570 -0.758 0.000 2.286 242 I HA -0.180 3.977 4.170 -0.021 0.000 0.248 242 I C 2.845 178.725 176.117 -0.395 0.000 1.115 242 I CA 1.042 61.796 61.300 -0.909 0.000 1.392 242 I CB -0.411 36.922 38.000 -1.112 0.000 1.065 242 I HN 0.195 nan 8.210 nan 0.000 0.418 243 A N 0.323 122.972 122.820 -0.285 0.000 2.067 243 A HA -0.145 4.162 4.320 -0.021 0.000 0.219 243 A C 2.216 179.749 177.584 -0.086 0.000 1.158 243 A CA 1.775 53.725 52.037 -0.145 0.000 0.661 243 A CB -0.473 18.451 19.000 -0.127 0.000 0.801 243 A HN 0.523 nan 8.150 nan 0.000 0.452 244 S N -1.178 114.460 115.700 -0.103 0.000 2.557 244 S HA 0.244 4.701 4.470 -0.021 0.000 0.223 244 S C 0.368 174.968 174.600 -0.001 0.000 0.969 244 S CA -0.661 57.510 58.200 -0.049 0.000 0.927 244 S CB -0.055 63.106 63.200 -0.065 0.000 0.806 244 S HN 0.465 nan 8.310 nan 0.000 0.489 245 N N 0.000 118.727 118.700 0.045 0.000 1.763 245 N HA 0.000 4.727 4.740 -0.021 0.000 0.220 245 N CA 0.000 53.149 53.050 0.166 0.000 0.885 245 N CB 0.000 38.656 38.487 0.282 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667