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 3jzt_1_F DATA FIRST_RESID 34 DATA SEQUENCE DLILPFYKAG KVSFYQGDLD VLINFLEPDV LVNAANGDLR HVGGVARAID DATA SEQUENCE VFTGGKLTKR SKEYLKSSKA IAPGNAVLFE NVLEHLSVLN AVGPRNGDSR DATA SEQUENCE VEGKLcNVYK AIAKCDGKIL TPLISVGIFK VKLEVSLQcL LKTVTDRDLN DATA SEQUENCE VFVYTDQERV TIENFFNG 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 34 D HA 0.000 nan 4.640 nan 0.000 0.175 34 D C 0.000 176.302 176.300 0.003 0.000 2.045 34 D CA 0.000 54.012 54.000 0.019 0.000 0.868 34 D CB 0.000 40.816 40.800 0.026 0.000 0.688 35 L N 0.317 121.542 121.223 0.003 0.000 3.909 35 L HA 0.553 4.893 4.340 0.000 0.000 0.209 35 L C -0.647 176.200 176.870 -0.037 0.000 1.206 35 L CA 0.012 54.821 54.840 -0.050 0.000 1.361 35 L CB -0.436 41.536 42.059 -0.146 0.000 1.798 35 L HN 0.537 nan 8.230 nan 0.000 0.767 36 I N 3.148 123.674 120.570 -0.072 0.000 2.581 36 I HA 0.107 4.277 4.170 0.000 0.000 0.285 36 I C -0.779 175.484 176.117 0.242 0.000 1.129 36 I CA 0.471 61.786 61.300 0.025 0.000 1.397 36 I CB 0.057 38.030 38.000 -0.045 0.000 1.399 36 I HN 0.233 nan 8.210 nan 0.000 0.537 37 L N 9.325 130.658 121.223 0.183 0.000 2.317 37 L HA 0.492 4.832 4.340 0.000 0.000 0.281 37 L C -2.080 174.651 176.870 -0.231 0.000 1.024 37 L CA -2.096 52.785 54.840 0.068 0.000 0.810 37 L CB 1.427 43.492 42.059 0.011 0.000 1.240 37 L HN 0.357 nan 8.230 nan 0.000 0.427 38 P HA -0.036 nan 4.420 nan 0.000 0.268 38 P C 0.078 177.156 177.300 -0.371 0.000 1.205 38 P CA -0.045 62.363 63.100 -1.155 0.000 0.771 38 P CB 0.362 31.449 31.700 -1.020 0.000 0.858 39 F N 0.713 120.564 119.950 -0.165 0.000 2.765 39 F HA 0.407 4.934 4.527 0.000 0.000 0.302 39 F C 0.169 176.018 175.800 0.082 0.000 1.111 39 F CA -0.762 57.225 58.000 -0.021 0.000 1.359 39 F CB -0.342 38.674 39.000 0.027 0.000 1.097 39 F HN 0.261 nan 8.300 nan 0.000 0.577 40 Y N 0.575 120.571 120.300 -0.506 0.000 2.598 40 Y HA 0.313 4.863 4.550 0.000 0.000 0.333 40 Y C -1.657 174.068 175.900 -0.292 0.000 1.196 40 Y CA -1.706 56.180 58.100 -0.358 0.000 1.145 40 Y CB 0.875 39.071 38.460 -0.440 0.000 1.349 40 Y HN -0.098 nan 8.280 nan 0.000 0.469 41 K N 4.687 125.048 120.400 -0.066 0.000 2.626 41 K HA 0.745 5.065 4.320 0.000 0.000 0.223 41 K C -1.627 175.028 176.600 0.092 0.000 0.992 41 K CA -0.492 55.811 56.287 0.027 0.000 1.024 41 K CB 0.944 33.368 32.500 -0.126 0.000 1.225 41 K HN 0.694 nan 8.250 nan 0.000 0.498 42 A N 3.155 126.216 122.820 0.402 0.000 2.310 42 A HA 0.595 4.915 4.320 0.000 0.000 0.300 42 A C 0.999 178.699 177.584 0.194 0.000 1.269 42 A CA 0.625 52.887 52.037 0.375 0.000 0.909 42 A CB 0.010 19.328 19.000 0.531 0.000 1.144 42 A HN 1.053 nan 8.150 nan 0.000 0.540 43 G N 2.866 111.736 108.800 0.118 0.000 2.675 43 G HA2 -0.335 3.625 3.960 0.000 0.000 0.312 43 G HA3 -0.335 3.625 3.960 0.000 0.000 0.312 43 G C 0.997 175.909 174.900 0.020 0.000 1.186 43 G CA 0.822 45.960 45.100 0.064 0.000 0.965 43 G HN 0.736 nan 8.290 nan 0.000 0.548 44 K N 0.094 120.494 120.400 0.000 0.000 2.399 44 K HA 0.329 4.649 4.320 0.000 0.000 0.196 44 K C 0.978 177.536 176.600 -0.070 0.000 1.103 44 K CA 0.623 56.894 56.287 -0.027 0.000 0.986 44 K CB 1.085 33.573 32.500 -0.019 0.000 0.952 44 K HN 0.453 nan 8.250 nan 0.000 0.541 45 V N 3.741 123.584 119.914 -0.119 0.000 2.434 45 V HA -0.011 4.109 4.120 0.000 0.000 0.281 45 V C 0.265 176.120 176.094 -0.398 0.000 1.005 45 V CA 0.075 62.176 62.300 -0.331 0.000 1.089 45 V CB -0.116 31.415 31.823 -0.487 0.000 0.978 45 V HN 0.097 nan 8.190 nan 0.000 0.474 46 S N 5.538 121.037 115.700 -0.335 0.000 2.508 46 S HA 0.763 5.233 4.470 0.000 0.000 0.284 46 S C -0.654 173.676 174.600 -0.451 0.000 1.192 46 S CA -0.455 57.578 58.200 -0.279 0.000 1.070 46 S CB 0.938 64.091 63.200 -0.079 0.000 1.004 46 S HN 0.435 nan 8.310 nan 0.000 0.493 47 F N 1.530 121.260 119.950 -0.367 0.000 2.458 47 F HA 0.534 5.061 4.527 0.000 0.000 0.336 47 F C -0.143 175.414 175.800 -0.405 0.000 1.114 47 F CA -0.776 57.017 58.000 -0.345 0.000 0.987 47 F CB 0.931 39.520 39.000 -0.684 0.000 1.130 47 F HN 0.522 nan 8.300 nan 0.000 0.458 48 Y N 0.729 121.209 120.300 0.300 0.000 2.549 48 Y HA 0.422 4.972 4.550 0.000 0.000 0.339 48 Y C -0.278 176.050 175.900 0.713 0.000 1.053 48 Y CA -1.000 57.393 58.100 0.489 0.000 1.105 48 Y CB 1.800 40.437 38.460 0.293 0.000 1.258 48 Y HN 0.397 nan 8.280 nan 0.000 0.478 49 Q N 1.516 121.718 119.800 0.671 0.000 2.341 49 Q HA 0.603 4.943 4.340 0.000 0.000 0.268 49 Q C -0.632 175.545 176.000 0.295 0.000 1.013 49 Q CA -0.260 55.742 55.803 0.332 0.000 0.798 49 Q CB 1.393 30.133 28.738 0.002 0.000 1.253 49 Q HN 1.015 nan 8.270 nan 0.000 0.457 50 G N 3.105 112.098 108.800 0.321 0.000 2.441 50 G HA2 0.044 4.004 3.960 0.000 0.000 0.225 50 G HA3 0.044 4.004 3.960 0.000 0.000 0.225 50 G C -1.543 173.590 174.900 0.388 0.000 1.200 50 G CA -0.622 44.647 45.100 0.281 0.000 0.947 50 G HN 0.517 nan 8.290 nan 0.000 0.484 51 D N -0.315 120.242 120.400 0.261 0.000 2.277 51 D HA 0.522 5.162 4.640 0.000 0.000 0.250 51 D C 1.236 177.630 176.300 0.157 0.000 1.032 51 D CA -0.593 53.552 54.000 0.241 0.000 0.947 51 D CB 2.127 42.981 40.800 0.091 0.000 1.159 51 D HN 0.198 nan 8.370 nan 0.000 0.460 52 L N 2.228 123.549 121.223 0.164 0.000 2.007 52 L HA -0.119 4.221 4.340 0.000 0.000 0.205 52 L C 1.592 178.337 176.870 -0.207 0.000 1.073 52 L CA 1.777 56.593 54.840 -0.041 0.000 0.744 52 L CB -0.658 41.421 42.059 0.034 0.000 0.898 52 L HN 0.439 nan 8.230 nan 0.000 0.435 53 D N -0.388 119.850 120.400 -0.269 0.000 2.137 53 D HA -0.229 4.411 4.640 0.000 0.000 0.189 53 D C 2.134 178.219 176.300 -0.358 0.000 0.998 53 D CA 2.050 55.730 54.000 -0.533 0.000 0.839 53 D CB -1.385 39.137 40.800 -0.464 0.000 0.962 53 D HN 0.269 nan 8.370 nan 0.000 0.446 54 V N 1.478 121.305 119.914 -0.145 0.000 2.236 54 V HA -0.340 3.780 4.120 0.000 0.000 0.255 54 V C 2.871 178.999 176.094 0.056 0.000 1.068 54 V CA 2.116 64.442 62.300 0.043 0.000 1.044 54 V CB -1.025 30.872 31.823 0.124 0.000 0.653 54 V HN 0.235 nan 8.190 nan 0.000 0.448 55 L N -0.455 120.746 121.223 -0.036 0.000 1.976 55 L HA -0.177 4.163 4.340 0.000 0.000 0.209 55 L C 2.517 179.300 176.870 -0.144 0.000 1.071 55 L CA 2.092 56.875 54.840 -0.096 0.000 0.746 55 L CB -0.745 41.169 42.059 -0.243 0.000 0.890 55 L HN 0.297 nan 8.230 nan 0.000 0.432 56 I N 0.114 120.567 120.570 -0.196 0.000 2.381 56 I HA -0.345 3.825 4.170 0.000 0.000 0.255 56 I C 2.151 178.204 176.117 -0.106 0.000 1.140 56 I CA 1.762 62.994 61.300 -0.112 0.000 1.404 56 I CB -0.803 37.201 38.000 0.006 0.000 1.075 56 I HN 0.441 nan 8.210 nan 0.000 0.433 57 N N 1.234 119.807 118.700 -0.211 0.000 2.092 57 N HA -0.113 4.627 4.740 0.000 0.000 0.189 57 N C 1.497 176.766 175.510 -0.401 0.000 1.040 57 N CA 1.418 54.245 53.050 -0.372 0.000 0.845 57 N CB -0.112 37.985 38.487 -0.650 0.000 1.017 57 N HN 0.170 nan 8.380 nan 0.000 0.426 58 F N -0.370 119.542 119.950 -0.064 0.000 2.765 58 F HA 0.315 4.842 4.527 0.000 0.000 0.302 58 F C 1.278 177.040 175.800 -0.063 0.000 1.111 58 F CA 0.085 58.058 58.000 -0.045 0.000 1.359 58 F CB 0.300 39.284 39.000 -0.027 0.000 1.097 58 F HN 0.059 nan 8.300 nan 0.000 0.577 59 L N -0.867 120.364 121.223 0.014 0.000 2.575 59 L HA 0.163 4.503 4.340 0.000 0.000 0.228 59 L C 0.395 177.237 176.870 -0.047 0.000 1.075 59 L CA 0.267 55.074 54.840 -0.056 0.000 0.867 59 L CB 0.099 42.045 42.059 -0.187 0.000 1.097 59 L HN -0.003 nan 8.230 nan 0.000 0.485 60 E N 0.298 120.469 120.200 -0.048 0.000 2.271 60 E HA -0.172 4.178 4.350 0.000 0.000 0.223 60 E C -2.175 174.418 176.600 -0.012 0.000 1.223 60 E CA -0.216 56.167 56.400 -0.027 0.000 0.704 60 E CB -1.231 28.459 29.700 -0.018 0.000 1.194 60 E HN 0.368 nan 8.360 nan 0.000 0.375 61 P HA 0.244 nan 4.420 nan 0.000 0.328 61 P C 0.236 177.543 177.300 0.011 0.000 1.305 61 P CA -0.108 62.987 63.100 -0.010 0.000 0.745 61 P CB 0.862 32.544 31.700 -0.029 0.000 1.462 62 D N -2.125 118.277 120.400 0.003 0.000 2.272 62 D HA 0.123 4.763 4.640 0.000 0.000 0.308 62 D C -0.034 176.257 176.300 -0.016 0.000 1.104 62 D CA 0.580 54.579 54.000 -0.001 0.000 0.939 62 D CB 0.724 41.522 40.800 -0.002 0.000 1.733 62 D HN 0.017 nan 8.370 nan 0.000 0.517 63 V N 2.111 122.019 119.914 -0.011 0.000 2.630 63 V HA 0.537 4.657 4.120 0.000 0.000 0.305 63 V C -0.657 175.435 176.094 -0.004 0.000 1.046 63 V CA -0.778 61.516 62.300 -0.011 0.000 0.934 63 V CB 2.591 34.410 31.823 -0.007 0.000 1.003 63 V HN 0.010 nan 8.190 nan 0.000 0.451 64 L N 4.913 126.134 121.223 -0.003 0.000 2.457 64 L HA 0.585 4.925 4.340 0.000 0.000 0.266 64 L C -0.405 176.477 176.870 0.020 0.000 0.979 64 L CA -0.114 54.733 54.840 0.011 0.000 0.857 64 L CB 1.544 43.604 42.059 0.002 0.000 1.213 64 L HN 0.485 nan 8.230 nan 0.000 0.418 65 V N 3.783 123.733 119.914 0.060 0.000 2.881 65 V HA 0.475 4.595 4.120 0.000 0.000 0.303 65 V C 0.104 176.235 176.094 0.063 0.000 1.070 65 V CA -0.490 61.832 62.300 0.037 0.000 1.074 65 V CB 1.470 33.316 31.823 0.038 0.000 1.012 65 V HN 0.865 nan 8.190 nan 0.000 0.482 66 N N 1.936 120.644 118.700 0.013 0.000 2.533 66 N HA 0.486 5.226 4.740 0.000 0.000 0.289 66 N C -0.565 174.976 175.510 0.052 0.000 1.103 66 N CA -0.181 52.893 53.050 0.041 0.000 0.877 66 N CB 1.650 40.133 38.487 -0.006 0.000 1.419 66 N HN 0.932 nan 8.380 nan 0.000 0.517 67 A N 2.364 125.248 122.820 0.107 0.000 2.477 67 A HA 0.674 4.994 4.320 0.000 0.000 0.246 67 A C 0.024 177.763 177.584 0.259 0.000 1.078 67 A CA 0.298 52.438 52.037 0.171 0.000 0.770 67 A CB -0.135 19.070 19.000 0.342 0.000 1.011 67 A HN 0.929 nan 8.150 nan 0.000 0.494 68 A N 3.069 126.036 122.820 0.245 0.000 2.594 68 A HA 0.637 4.957 4.320 0.000 0.000 0.295 68 A C -0.420 177.300 177.584 0.226 0.000 1.071 68 A CA -1.037 51.145 52.037 0.243 0.000 0.685 68 A CB 0.723 19.815 19.000 0.153 0.000 1.285 68 A HN 0.893 nan 8.150 nan 0.000 0.405 69 N N 0.723 119.535 118.700 0.187 0.000 2.307 69 N HA 0.186 4.926 4.740 0.000 0.000 0.230 69 N C 1.341 176.888 175.510 0.063 0.000 1.297 69 N CA 0.368 53.511 53.050 0.154 0.000 0.884 69 N CB 0.227 38.759 38.487 0.076 0.000 1.115 69 N HN 0.899 nan 8.380 nan 0.000 0.436 70 G N -0.929 107.902 108.800 0.051 0.000 2.601 70 G HA2 -0.218 3.743 3.960 0.000 0.000 0.214 70 G HA3 -0.218 3.743 3.960 0.000 0.000 0.214 70 G C -0.112 174.802 174.900 0.022 0.000 1.132 70 G CA 1.112 46.224 45.100 0.020 0.000 0.761 70 G HN 0.814 nan 8.290 nan 0.000 0.550 71 D N -2.241 118.166 120.400 0.012 0.000 2.530 71 D HA 0.069 4.709 4.640 0.000 0.000 0.290 71 D C 1.224 177.490 176.300 -0.057 0.000 1.398 71 D CA -0.384 53.621 54.000 0.009 0.000 0.848 71 D CB -0.676 40.140 40.800 0.027 0.000 1.279 71 D HN 0.257 nan 8.370 nan 0.000 0.483 72 L N -1.435 119.711 121.223 -0.130 0.000 4.586 72 L HA -0.221 4.119 4.340 0.000 0.000 0.401 72 L C 0.063 176.495 176.870 -0.731 0.000 0.854 72 L CA 0.156 54.762 54.840 -0.390 0.000 1.918 72 L CB -1.477 40.446 42.059 -0.227 0.000 1.631 72 L HN 0.051 nan 8.230 nan 0.000 0.579 73 R N 0.659 120.964 120.500 -0.325 0.000 2.480 73 R HA 0.111 4.451 4.340 0.000 0.000 0.303 73 R C 0.276 176.409 176.300 -0.279 0.000 0.985 73 R CA 0.381 56.332 56.100 -0.247 0.000 1.051 73 R CB 0.021 30.270 30.300 -0.084 0.000 0.935 73 R HN 0.123 nan 8.270 nan 0.000 0.410 74 H N 2.146 121.239 119.070 0.040 0.000 2.821 74 H HA 0.169 4.725 4.556 0.000 0.000 0.262 74 H C 0.324 175.672 175.328 0.032 0.000 1.402 74 H CA -0.639 55.433 56.048 0.040 0.000 1.293 74 H CB 0.152 29.942 29.762 0.046 0.000 1.533 74 H HN 0.355 nan 8.280 nan 0.000 0.528 75 V N -0.025 119.946 119.914 0.094 0.000 3.352 75 V HA 0.901 5.021 4.120 0.000 0.000 0.299 75 V C 1.234 177.349 176.094 0.036 0.000 1.228 75 V CA -0.191 62.143 62.300 0.056 0.000 1.017 75 V CB 0.976 32.808 31.823 0.015 0.000 1.237 75 V HN 0.803 nan 8.190 nan 0.000 0.472 76 G N 0.135 108.940 108.800 0.008 0.000 2.556 76 G HA2 0.108 4.068 3.960 0.000 0.000 0.283 76 G HA3 0.108 4.068 3.960 0.000 0.000 0.283 76 G C 0.737 175.663 174.900 0.045 0.000 1.177 76 G CA 0.295 45.397 45.100 0.003 0.000 0.978 76 G HN 2.263 nan 8.290 nan 0.000 0.554 77 G N -1.955 106.895 108.800 0.084 0.000 3.738 77 G HA2 0.506 4.466 3.960 0.000 0.000 0.241 77 G HA3 0.506 4.466 3.960 0.000 0.000 0.241 77 G C 0.931 175.990 174.900 0.264 0.000 1.068 77 G CA 1.415 46.588 45.100 0.123 0.000 0.899 77 G HN 1.573 nan 8.290 nan 0.000 0.519 78 V N 0.369 120.431 119.914 0.247 0.000 2.908 78 V HA 0.461 4.581 4.120 0.000 0.000 0.240 78 V C 2.562 178.777 176.094 0.202 0.000 1.117 78 V CA 2.062 64.540 62.300 0.295 0.000 1.133 78 V CB 0.674 32.638 31.823 0.235 0.000 0.857 78 V HN 0.255 nan 8.190 nan 0.000 0.478 79 A N 1.239 124.155 122.820 0.159 0.000 1.911 79 A HA -0.054 4.266 4.320 0.000 0.000 0.212 79 A C 2.181 179.834 177.584 0.115 0.000 1.189 79 A CA 1.316 53.429 52.037 0.127 0.000 0.639 79 A CB -0.546 18.579 19.000 0.209 0.000 0.839 79 A HN 0.675 nan 8.150 nan 0.000 0.449 80 R N 0.139 120.715 120.500 0.126 0.000 2.127 80 R HA -0.018 4.322 4.340 0.000 0.000 0.238 80 R C 1.910 178.263 176.300 0.088 0.000 1.134 80 R CA 1.893 58.057 56.100 0.106 0.000 0.975 80 R CB -0.506 29.840 30.300 0.076 0.000 0.865 80 R HN 0.304 nan 8.270 nan 0.000 0.447 81 A N 1.045 123.925 122.820 0.100 0.000 1.874 81 A HA 0.067 4.387 4.320 0.000 0.000 0.214 81 A C 2.231 179.886 177.584 0.119 0.000 1.189 81 A CA 0.989 53.087 52.037 0.101 0.000 0.615 81 A CB -0.412 18.668 19.000 0.133 0.000 0.830 81 A HN 0.323 nan 8.150 nan 0.000 0.443 82 I N 0.102 120.743 120.570 0.118 0.000 2.118 82 I HA -0.309 3.861 4.170 0.000 0.000 0.241 82 I C 2.340 178.498 176.117 0.068 0.000 1.070 82 I CA 2.087 63.454 61.300 0.112 0.000 1.327 82 I CB -0.217 37.801 38.000 0.030 0.000 1.034 82 I HN 0.434 nan 8.210 nan 0.000 0.405 83 D N 0.097 120.497 120.400 0.001 0.000 2.116 83 D HA -0.178 4.462 4.640 0.000 0.000 0.193 83 D C 2.168 178.494 176.300 0.044 0.000 0.998 83 D CA 1.520 55.511 54.000 -0.016 0.000 0.836 83 D CB -0.109 40.691 40.800 -0.000 0.000 0.951 83 D HN 0.111 nan 8.370 nan 0.000 0.449 84 V N 0.208 120.167 119.914 0.076 0.000 2.220 84 V HA -0.286 3.834 4.120 0.000 0.000 0.250 84 V C 2.312 178.496 176.094 0.150 0.000 1.056 84 V CA 2.015 64.372 62.300 0.095 0.000 1.016 84 V CB -0.859 31.017 31.823 0.087 0.000 0.639 84 V HN 0.276 nan 8.190 nan 0.000 0.446 85 F N 1.919 121.863 119.950 -0.010 0.000 2.346 85 F HA -0.180 4.347 4.527 0.000 0.000 0.301 85 F C 2.196 177.984 175.800 -0.019 0.000 1.070 85 F CA 1.857 59.846 58.000 -0.018 0.000 1.407 85 F CB -0.829 38.155 39.000 -0.027 0.000 1.072 85 F HN 0.394 nan 8.300 nan 0.000 0.543 86 T N -3.223 111.301 114.554 -0.051 0.000 3.086 86 T HA 0.403 4.753 4.350 0.000 0.000 0.250 86 T C 1.633 176.290 174.700 -0.071 0.000 1.074 86 T CA 0.381 62.395 62.100 -0.142 0.000 0.988 86 T CB -0.238 68.568 68.868 -0.103 0.000 0.988 86 T HN 0.480 nan 8.240 nan 0.000 0.530 87 G N 0.913 109.703 108.800 -0.017 0.000 2.157 87 G HA2 0.098 4.059 3.960 0.000 0.000 0.248 87 G HA3 0.098 4.059 3.960 0.000 0.000 0.248 87 G C 0.976 175.883 174.900 0.012 0.000 0.979 87 G CA 0.137 45.239 45.100 0.002 0.000 0.650 87 G HN 1.748 nan 8.290 nan 0.000 0.529 88 G N -0.774 108.035 108.800 0.015 0.000 2.131 88 G HA2 -0.250 3.710 3.960 0.000 0.000 0.223 88 G HA3 -0.250 3.710 3.960 0.000 0.000 0.223 88 G C 0.950 175.868 174.900 0.028 0.000 0.990 88 G CA 1.273 46.392 45.100 0.031 0.000 0.671 88 G HN 0.777 nan 8.290 nan 0.000 0.521 89 K N -0.733 119.671 120.400 0.006 0.000 2.211 89 K HA 0.055 4.375 4.320 0.000 0.000 0.203 89 K C 2.530 179.151 176.600 0.035 0.000 1.050 89 K CA 1.393 57.684 56.287 0.007 0.000 0.945 89 K CB -0.104 32.384 32.500 -0.020 0.000 0.732 89 K HN 0.443 nan 8.250 nan 0.000 0.451 90 L N 1.245 122.487 121.223 0.031 0.000 1.994 90 L HA -0.204 4.136 4.340 0.000 0.000 0.208 90 L C 2.232 179.204 176.870 0.169 0.000 1.071 90 L CA 2.244 57.120 54.840 0.059 0.000 0.745 90 L CB -1.092 40.913 42.059 -0.090 0.000 0.892 90 L HN 0.226 nan 8.230 nan 0.000 0.431 91 T N -2.265 112.398 114.554 0.181 0.000 2.684 91 T HA -0.190 4.160 4.350 0.000 0.000 0.267 91 T C 1.895 176.694 174.700 0.166 0.000 1.036 91 T CA 1.243 63.491 62.100 0.247 0.000 1.148 91 T CB -0.531 68.462 68.868 0.207 0.000 0.863 91 T HN 0.196 nan 8.240 nan 0.000 0.436 92 K N 1.622 122.085 120.400 0.105 0.000 2.034 92 K HA -0.080 4.240 4.320 0.000 0.000 0.214 92 K C 2.291 178.923 176.600 0.053 0.000 1.051 92 K CA 1.291 57.616 56.287 0.065 0.000 0.931 92 K CB -0.571 31.949 32.500 0.034 0.000 0.715 92 K HN 0.346 nan 8.250 nan 0.000 0.446 93 R N 0.979 121.508 120.500 0.047 0.000 2.341 93 R HA 0.029 4.369 4.340 0.000 0.000 0.213 93 R C 2.029 178.319 176.300 -0.018 0.000 1.082 93 R CA 0.577 56.636 56.100 -0.069 0.000 1.017 93 R CB -0.286 29.914 30.300 -0.167 0.000 0.860 93 R HN 0.223 nan 8.270 nan 0.000 0.473 94 S N 0.865 116.684 115.700 0.199 0.000 2.432 94 S HA 0.030 4.500 4.470 0.000 0.000 0.203 94 S C 1.539 176.277 174.600 0.230 0.000 0.987 94 S CA 0.161 58.550 58.200 0.315 0.000 0.908 94 S CB 0.011 63.418 63.200 0.344 0.000 0.883 94 S HN 0.169 nan 8.310 nan 0.000 0.577 95 K N 1.600 122.093 120.400 0.155 0.000 2.207 95 K HA -0.219 4.101 4.320 0.000 0.000 0.208 95 K C 1.977 178.631 176.600 0.090 0.000 1.046 95 K CA 1.549 57.899 56.287 0.106 0.000 0.929 95 K CB -0.153 32.390 32.500 0.071 0.000 0.720 95 K HN 0.401 nan 8.250 nan 0.000 0.463 96 E N -0.179 120.070 120.200 0.081 0.000 2.051 96 E HA -0.167 4.183 4.350 0.000 0.000 0.189 96 E C 1.895 178.508 176.600 0.023 0.000 0.979 96 E CA 0.764 57.182 56.400 0.029 0.000 0.803 96 E CB -0.129 29.565 29.700 -0.008 0.000 0.761 96 E HN 0.354 nan 8.360 nan 0.000 0.451 97 Y N 1.352 121.608 120.300 -0.073 0.000 2.181 97 Y HA -0.242 4.309 4.550 0.000 0.000 0.284 97 Y C 1.866 177.770 175.900 0.007 0.000 1.179 97 Y CA 1.400 59.461 58.100 -0.065 0.000 1.179 97 Y CB -0.227 38.260 38.460 0.045 0.000 0.973 97 Y HN -0.012 nan 8.280 nan 0.000 0.519 98 L N 0.259 121.490 121.223 0.014 0.000 2.313 98 L HA -0.116 4.224 4.340 0.000 0.000 0.214 98 L C 2.093 178.898 176.870 -0.108 0.000 1.119 98 L CA 1.138 55.961 54.840 -0.029 0.000 0.809 98 L CB -0.253 41.891 42.059 0.141 0.000 0.933 98 L HN 0.231 nan 8.230 nan 0.000 0.449 99 K N -1.153 119.192 120.400 -0.092 0.000 2.486 99 K HA 0.015 4.335 4.320 0.000 0.000 0.194 99 K C 1.364 177.891 176.600 -0.121 0.000 1.033 99 K CA 0.982 57.218 56.287 -0.085 0.000 1.004 99 K CB -0.020 32.451 32.500 -0.048 0.000 0.798 99 K HN 0.187 nan 8.250 nan 0.000 0.495 100 S N -0.425 115.157 115.700 -0.197 0.000 2.754 100 S HA 0.308 4.779 4.470 0.000 0.000 0.247 100 S C -0.322 174.129 174.600 -0.248 0.000 1.031 100 S CA -0.617 57.475 58.200 -0.181 0.000 1.014 100 S CB 0.337 63.442 63.200 -0.159 0.000 0.918 100 S HN 0.093 nan 8.310 nan 0.000 0.519 101 S N 0.572 116.079 115.700 -0.320 0.000 2.656 101 S HA 0.375 4.845 4.470 0.000 0.000 0.265 101 S C -1.981 172.471 174.600 -0.245 0.000 1.110 101 S CA -1.106 56.875 58.200 -0.365 0.000 0.821 101 S CB 1.266 64.121 63.200 -0.574 0.000 1.099 101 S HN 0.488 nan 8.310 nan 0.000 0.471 102 K N 0.964 121.318 120.400 -0.077 0.000 2.206 102 K HA 0.779 5.099 4.320 0.000 0.000 0.264 102 K C -0.058 176.634 176.600 0.154 0.000 0.967 102 K CA -0.557 55.753 56.287 0.038 0.000 0.844 102 K CB 1.454 33.978 32.500 0.040 0.000 1.099 102 K HN 0.758 nan 8.250 nan 0.000 0.441 103 A N 4.524 127.423 122.820 0.131 0.000 2.327 103 A HA 0.273 4.593 4.320 0.000 0.000 0.255 103 A C 0.170 177.818 177.584 0.106 0.000 1.099 103 A CA -0.483 51.648 52.037 0.157 0.000 0.801 103 A CB 0.128 19.191 19.000 0.104 0.000 1.062 103 A HN 0.823 nan 8.150 nan 0.000 0.496 104 I N 1.263 121.876 120.570 0.071 0.000 2.352 104 I HA 0.250 4.420 4.170 0.000 0.000 0.290 104 I C 0.907 177.024 176.117 0.001 0.000 1.036 104 I CA -0.120 61.196 61.300 0.026 0.000 1.336 104 I CB 1.012 38.997 38.000 -0.025 0.000 1.407 104 I HN 0.700 nan 8.210 nan 0.000 0.497 105 A N 10.242 133.062 122.820 -0.001 0.000 2.491 105 A HA 0.264 4.584 4.320 0.000 0.000 0.261 105 A C -2.107 175.450 177.584 -0.044 0.000 1.101 105 A CA -1.114 50.915 52.037 -0.014 0.000 0.772 105 A CB -0.626 18.370 19.000 -0.007 0.000 1.043 105 A HN 0.435 nan 8.150 nan 0.000 0.501 106 P HA 0.095 nan 4.420 nan 0.000 0.254 106 P C 0.944 178.186 177.300 -0.097 0.000 1.186 106 P CA 1.679 64.720 63.100 -0.098 0.000 0.868 106 P CB 0.118 31.761 31.700 -0.095 0.000 0.856 107 G N 2.932 111.663 108.800 -0.114 0.000 2.380 107 G HA2 -0.171 3.789 3.960 0.000 0.000 0.197 107 G HA3 -0.171 3.789 3.960 0.000 0.000 0.197 107 G C 0.167 175.019 174.900 -0.081 0.000 1.001 107 G CA -0.528 44.514 45.100 -0.097 0.000 0.668 107 G HN 0.504 nan 8.290 nan 0.000 0.483 108 N N 0.681 119.339 118.700 -0.069 0.000 2.476 108 N HA 0.762 5.502 4.740 0.000 0.000 0.275 108 N C -0.108 175.352 175.510 -0.082 0.000 1.190 108 N CA 0.670 53.685 53.050 -0.058 0.000 0.977 108 N CB 1.579 40.049 38.487 -0.028 0.000 1.200 108 N HN 1.030 nan 8.380 nan 0.000 0.515 109 A N 0.246 123.020 122.820 -0.077 0.000 2.530 109 A HA 0.519 4.839 4.320 0.000 0.000 0.297 109 A C -1.513 176.011 177.584 -0.101 0.000 1.059 109 A CA -0.520 51.452 52.037 -0.109 0.000 0.782 109 A CB 0.543 19.467 19.000 -0.126 0.000 1.301 109 A HN 0.348 nan 8.150 nan 0.000 0.394 110 V N 1.926 121.750 119.914 -0.150 0.000 3.019 110 V HA 0.712 4.832 4.120 0.000 0.000 0.317 110 V C -0.650 175.317 176.094 -0.211 0.000 1.094 110 V CA -0.758 61.462 62.300 -0.134 0.000 1.000 110 V CB 1.953 33.723 31.823 -0.089 0.000 1.060 110 V HN 0.925 nan 8.190 nan 0.000 0.443 111 L N 2.369 123.547 121.223 -0.074 0.000 2.317 111 L HA 0.639 4.979 4.340 0.000 0.000 0.281 111 L C -1.279 175.721 176.870 0.216 0.000 1.024 111 L CA 0.057 54.880 54.840 -0.028 0.000 0.810 111 L CB 1.301 43.371 42.059 0.018 0.000 1.240 111 L HN 0.416 nan 8.230 nan 0.000 0.427 112 F N 3.346 123.267 119.950 -0.049 0.000 2.311 112 F HA 0.374 4.901 4.527 0.000 0.000 0.371 112 F C 0.383 176.160 175.800 -0.038 0.000 1.083 112 F CA -1.241 56.738 58.000 -0.036 0.000 1.113 112 F CB 0.281 39.254 39.000 -0.044 0.000 1.349 112 F HN 0.489 nan 8.300 nan 0.000 0.470 113 E N 2.878 123.157 120.200 0.130 0.000 2.465 113 E HA -0.060 4.290 4.350 0.000 0.000 0.260 113 E C -0.105 176.510 176.600 0.026 0.000 0.980 113 E CA 0.021 56.447 56.400 0.043 0.000 0.927 113 E CB 0.177 29.884 29.700 0.013 0.000 0.934 113 E HN 0.341 nan 8.360 nan 0.000 0.459 114 N N 1.653 120.348 118.700 -0.008 0.000 2.586 114 N HA -0.169 4.571 4.740 0.000 0.000 0.282 114 N C 0.355 175.863 175.510 -0.003 0.000 1.171 114 N CA 0.374 53.411 53.050 -0.022 0.000 0.733 114 N CB -0.976 37.489 38.487 -0.037 0.000 0.910 114 N HN 0.337 nan 8.380 nan 0.000 0.548 115 V N 0.448 120.366 119.914 0.007 0.000 2.255 115 V HA -0.070 4.050 4.120 0.000 0.000 0.243 115 V C 1.665 177.734 176.094 -0.041 0.000 1.038 115 V CA 1.391 63.693 62.300 0.003 0.000 1.008 115 V CB -0.071 31.764 31.823 0.020 0.000 0.645 115 V HN 0.452 nan 8.190 nan 0.000 0.449 116 L N -0.047 121.134 121.223 -0.070 0.000 2.358 116 L HA 0.474 4.814 4.340 0.000 0.000 0.268 116 L C 0.044 176.891 176.870 -0.039 0.000 1.032 116 L CA -0.744 54.044 54.840 -0.086 0.000 0.805 116 L CB 1.151 43.106 42.059 -0.173 0.000 1.253 116 L HN 0.138 nan 8.230 nan 0.000 0.452 117 E N 0.277 120.471 120.200 -0.010 0.000 2.366 117 E HA -0.002 4.349 4.350 0.000 0.000 0.266 117 E C -0.626 176.060 176.600 0.143 0.000 1.015 117 E CA 0.260 56.703 56.400 0.072 0.000 0.906 117 E CB -0.047 29.697 29.700 0.074 0.000 0.979 117 E HN 0.471 nan 8.360 nan 0.000 0.443 118 H N 1.546 120.593 119.070 -0.039 0.000 2.756 118 H HA -0.190 4.366 4.556 0.000 0.000 0.315 118 H C -1.269 174.034 175.328 -0.041 0.000 1.210 118 H CA 0.841 56.869 56.048 -0.033 0.000 1.150 118 H CB -1.250 28.494 29.762 -0.029 0.000 1.463 118 H HN 0.262 nan 8.280 nan 0.000 0.427 119 L N 0.739 121.954 121.223 -0.014 0.000 2.680 119 L HA 0.434 4.774 4.340 0.000 0.000 0.260 119 L C -0.667 176.180 176.870 -0.039 0.000 0.975 119 L CA -0.081 54.740 54.840 -0.032 0.000 0.920 119 L CB 1.652 43.671 42.059 -0.066 0.000 1.234 119 L HN 0.112 nan 8.230 nan 0.000 0.429 120 S N 3.066 118.746 115.700 -0.034 0.000 2.457 120 S HA 0.738 5.208 4.470 0.000 0.000 0.289 120 S C -0.319 174.270 174.600 -0.017 0.000 1.163 120 S CA -0.434 57.756 58.200 -0.016 0.000 1.078 120 S CB 1.503 64.691 63.200 -0.020 0.000 0.987 120 S HN 0.350 nan 8.310 nan 0.000 0.482 121 V N 4.806 124.714 119.914 -0.011 0.000 2.472 121 V HA 0.451 4.571 4.120 0.000 0.000 0.290 121 V C -0.100 175.920 176.094 -0.123 0.000 1.037 121 V CA -0.707 61.555 62.300 -0.063 0.000 0.908 121 V CB 1.514 33.286 31.823 -0.084 0.000 0.985 121 V HN 0.743 nan 8.190 nan 0.000 0.454 122 L N 4.940 126.088 121.223 -0.124 0.000 2.307 122 L HA 0.578 4.918 4.340 0.000 0.000 0.284 122 L C -0.214 176.540 176.870 -0.194 0.000 1.023 122 L CA -0.294 54.450 54.840 -0.160 0.000 0.810 122 L CB 1.225 43.229 42.059 -0.092 0.000 1.231 122 L HN 0.600 nan 8.230 nan 0.000 0.423 123 N N 4.587 123.121 118.700 -0.277 0.000 2.444 123 N HA 0.439 5.179 4.740 0.000 0.000 0.262 123 N C -0.880 174.523 175.510 -0.178 0.000 0.974 123 N CA -0.323 52.583 53.050 -0.240 0.000 0.933 123 N CB 1.968 40.233 38.487 -0.370 0.000 1.137 123 N HN 0.613 nan 8.380 nan 0.000 0.498 124 A N 2.546 125.289 122.820 -0.128 0.000 2.256 124 A HA 0.387 4.707 4.320 0.000 0.000 0.317 124 A C 0.036 177.528 177.584 -0.154 0.000 1.318 124 A CA -0.629 51.319 52.037 -0.148 0.000 0.894 124 A CB 0.464 19.366 19.000 -0.162 0.000 1.165 124 A HN 0.415 nan 8.150 nan 0.000 0.525 125 V N 3.919 123.731 119.914 -0.171 0.000 2.389 125 V HA 0.410 4.530 4.120 0.000 0.000 0.264 125 V C 1.323 177.224 176.094 -0.323 0.000 1.049 125 V CA 0.335 62.511 62.300 -0.206 0.000 0.932 125 V CB 0.723 32.462 31.823 -0.139 0.000 1.011 125 V HN 1.054 nan 8.190 nan 0.000 0.475 126 G N 7.526 115.990 108.800 -0.561 0.000 2.683 126 G HA2 0.456 4.416 3.960 0.000 0.000 0.260 126 G HA3 0.456 4.416 3.960 0.000 0.000 0.260 126 G C -2.576 172.014 174.900 -0.516 0.000 1.238 126 G CA -0.723 43.991 45.100 -0.645 0.000 0.934 126 G HN 0.582 nan 8.290 nan 0.000 0.534 127 P HA 0.379 nan 4.420 nan 0.000 0.292 127 P C -0.565 176.611 177.300 -0.206 0.000 1.300 127 P CA -0.891 62.064 63.100 -0.242 0.000 0.900 127 P CB 1.963 33.585 31.700 -0.130 0.000 1.139 128 R N 1.336 121.795 120.500 -0.069 0.000 2.637 128 R HA 0.205 4.545 4.340 0.000 0.000 0.269 128 R C 0.558 176.887 176.300 0.047 0.000 1.089 128 R CA -0.326 55.818 56.100 0.074 0.000 1.177 128 R CB 0.150 30.501 30.300 0.086 0.000 1.091 128 R HN 0.452 nan 8.270 nan 0.000 0.540 129 N N -0.169 118.575 118.700 0.073 0.000 2.467 129 N HA 0.149 4.889 4.740 0.000 0.000 0.262 129 N C -0.170 175.360 175.510 0.033 0.000 1.234 129 N CA 1.303 54.380 53.050 0.046 0.000 0.952 129 N CB 0.932 39.449 38.487 0.051 0.000 1.158 129 N HN 0.714 nan 8.380 nan 0.000 0.463 130 G N 0.830 109.643 108.800 0.023 0.000 2.246 130 G HA2 -0.223 3.737 3.960 0.000 0.000 0.273 130 G HA3 -0.223 3.737 3.960 0.000 0.000 0.273 130 G C -0.779 174.129 174.900 0.013 0.000 1.055 130 G CA 0.247 45.357 45.100 0.017 0.000 0.851 130 G HN 0.683 nan 8.290 nan 0.000 0.500 131 D N -0.232 120.174 120.400 0.009 0.000 2.326 131 D HA 0.641 5.281 4.640 0.000 0.000 0.248 131 D C 0.957 177.256 176.300 -0.001 0.000 1.001 131 D CA 0.285 54.287 54.000 0.002 0.000 0.961 131 D CB 1.165 41.961 40.800 -0.008 0.000 1.183 131 D HN 0.403 nan 8.370 nan 0.000 0.502 132 S N 0.101 115.800 115.700 -0.003 0.000 2.566 132 S HA 0.063 4.533 4.470 0.000 0.000 0.280 132 S C 0.411 175.007 174.600 -0.008 0.000 1.343 132 S CA -0.499 57.698 58.200 -0.004 0.000 1.036 132 S CB 0.245 63.443 63.200 -0.004 0.000 0.866 132 S HN 0.542 nan 8.310 nan 0.000 0.526 133 R N 0.136 120.632 120.500 -0.005 0.000 3.460 133 R HA -0.172 4.168 4.340 0.000 0.000 0.254 133 R C 1.039 177.333 176.300 -0.009 0.000 1.028 133 R CA 0.586 56.682 56.100 -0.006 0.000 0.688 133 R CB -2.461 27.834 30.300 -0.008 0.000 1.062 133 R HN 0.546 nan 8.270 nan 0.000 0.463 134 V N 0.318 120.228 119.914 -0.007 0.000 2.242 134 V HA -0.412 3.708 4.120 0.000 0.000 0.257 134 V C 2.448 178.537 176.094 -0.008 0.000 1.073 134 V CA 2.525 64.819 62.300 -0.010 0.000 1.058 134 V CB -0.277 31.546 31.823 0.001 0.000 0.664 134 V HN 0.518 nan 8.190 nan 0.000 0.451 135 E N 0.116 120.318 120.200 0.004 0.000 2.006 135 E HA -0.122 4.228 4.350 0.000 0.000 0.192 135 E C 2.399 179.008 176.600 0.014 0.000 0.993 135 E CA 1.255 57.664 56.400 0.015 0.000 0.808 135 E CB -0.902 28.808 29.700 0.017 0.000 0.764 135 E HN 0.605 nan 8.360 nan 0.000 0.449 136 G N 2.156 110.961 108.800 0.008 0.000 2.679 136 G HA2 -0.378 3.582 3.960 0.000 0.000 0.222 136 G HA3 -0.378 3.582 3.960 0.000 0.000 0.222 136 G C 1.628 176.528 174.900 -0.001 0.000 1.164 136 G CA 1.869 46.972 45.100 0.006 0.000 0.769 136 G HN 0.192 nan 8.290 nan 0.000 0.610 137 K N -0.548 119.841 120.400 -0.018 0.000 2.057 137 K HA 0.126 4.446 4.320 0.000 0.000 0.206 137 K C 2.381 178.945 176.600 -0.060 0.000 1.050 137 K CA 0.694 56.955 56.287 -0.043 0.000 0.935 137 K CB -0.380 32.084 32.500 -0.060 0.000 0.715 137 K HN 0.231 nan 8.250 nan 0.000 0.439 138 L N 0.508 121.703 121.223 -0.048 0.000 2.263 138 L HA -0.248 4.092 4.340 0.000 0.000 0.216 138 L C 1.823 178.707 176.870 0.025 0.000 1.111 138 L CA 1.478 56.287 54.840 -0.051 0.000 0.773 138 L CB -0.240 41.830 42.059 0.020 0.000 0.906 138 L HN 0.287 nan 8.230 nan 0.000 0.439 139 c N -0.594 118.043 118.600 0.062 0.000 2.551 139 c HA 0.057 4.627 4.570 0.000 0.000 0.277 139 c C 2.348 176.488 174.090 0.083 0.000 1.349 139 c CA 0.223 56.630 56.329 0.129 0.000 1.750 139 c CB -0.960 41.604 42.510 0.089 0.000 2.058 139 c HN 0.652 nan 8.230 nan 0.000 0.518 140 N N 0.918 119.627 118.700 0.015 0.000 2.300 140 N HA -0.051 4.689 4.740 0.000 0.000 0.179 140 N C 1.580 177.073 175.510 -0.029 0.000 1.016 140 N CA 0.804 53.854 53.050 0.000 0.000 0.876 140 N CB -0.574 37.902 38.487 -0.019 0.000 0.979 140 N HN 0.305 nan 8.380 nan 0.000 0.432 141 V N 0.851 120.707 119.914 -0.096 0.000 2.626 141 V HA -0.187 3.933 4.120 0.000 0.000 0.252 141 V C 1.628 177.576 176.094 -0.243 0.000 1.067 141 V CA 1.296 63.476 62.300 -0.200 0.000 1.081 141 V CB -0.653 30.986 31.823 -0.307 0.000 0.686 141 V HN 0.159 nan 8.190 nan 0.000 0.468 142 Y N 0.539 120.817 120.300 -0.037 0.000 2.231 142 Y HA -0.089 4.461 4.550 0.000 0.000 0.294 142 Y C 2.479 178.365 175.900 -0.023 0.000 1.120 142 Y CA 1.599 59.682 58.100 -0.030 0.000 1.141 142 Y CB -0.463 37.981 38.460 -0.026 0.000 1.022 142 Y HN 0.166 nan 8.280 nan 0.000 0.523 143 K N 0.567 121.045 120.400 0.131 0.000 2.113 143 K HA -0.205 4.115 4.320 0.000 0.000 0.208 143 K C 2.062 178.684 176.600 0.036 0.000 1.047 143 K CA 1.553 57.882 56.287 0.069 0.000 0.928 143 K CB -0.317 32.212 32.500 0.047 0.000 0.716 143 K HN 0.243 nan 8.250 nan 0.000 0.446 144 A N 1.098 123.924 122.820 0.010 0.000 1.970 144 A HA 0.020 4.340 4.320 0.000 0.000 0.216 144 A C 2.035 179.614 177.584 -0.009 0.000 1.170 144 A CA 0.785 52.817 52.037 -0.009 0.000 0.645 144 A CB -0.350 18.631 19.000 -0.031 0.000 0.816 144 A HN 0.356 nan 8.150 nan 0.000 0.447 145 I N -0.156 120.410 120.570 -0.006 0.000 2.335 145 I HA -0.306 3.864 4.170 0.000 0.000 0.251 145 I C 2.866 179.000 176.117 0.028 0.000 1.129 145 I CA 1.017 62.323 61.300 0.009 0.000 1.402 145 I CB -0.145 37.881 38.000 0.043 0.000 1.069 145 I HN 0.383 nan 8.210 nan 0.000 0.424 146 A N 0.155 122.999 122.820 0.041 0.000 1.897 146 A HA -0.177 4.143 4.320 0.000 0.000 0.215 146 A C 2.283 179.879 177.584 0.019 0.000 1.181 146 A CA 1.124 53.182 52.037 0.034 0.000 0.620 146 A CB -0.342 18.680 19.000 0.038 0.000 0.821 146 A HN 0.155 nan 8.150 nan 0.000 0.443 147 K N 0.075 120.484 120.400 0.014 0.000 2.144 147 K HA -0.190 4.130 4.320 0.000 0.000 0.209 147 K C 0.937 177.540 176.600 0.005 0.000 1.047 147 K CA 0.977 57.269 56.287 0.008 0.000 0.927 147 K CB -1.174 31.328 32.500 0.005 0.000 0.716 147 K HN 0.597 nan 8.250 nan 0.000 0.454 148 C N 1.194 120.496 119.300 0.003 0.000 2.801 148 C HA -0.020 4.440 4.460 0.000 0.000 0.376 148 C C 0.517 175.507 174.990 0.001 0.000 1.323 148 C CA -0.353 58.665 59.018 -0.000 0.000 2.170 148 C CB -0.298 27.441 27.740 -0.002 0.000 2.650 148 C HN 0.406 nan 8.230 nan 0.000 0.736 149 D N -0.929 119.469 120.400 -0.003 0.000 2.671 149 D HA 0.636 5.276 4.640 0.000 0.000 0.232 149 D C 0.195 176.492 176.300 -0.006 0.000 1.114 149 D CA 0.761 54.759 54.000 -0.003 0.000 0.858 149 D CB 1.576 42.373 40.800 -0.005 0.000 1.544 149 D HN 1.116 nan 8.370 nan 0.000 0.471 150 G N 0.692 109.491 108.800 -0.001 0.000 2.500 150 G HA2 -0.136 3.824 3.960 0.000 0.000 0.209 150 G HA3 -0.136 3.824 3.960 0.000 0.000 0.209 150 G C -0.937 173.965 174.900 0.004 0.000 1.283 150 G CA -0.999 44.102 45.100 0.002 0.000 0.960 150 G HN 0.559 nan 8.290 nan 0.000 0.528 151 K N -0.009 120.394 120.400 0.004 0.000 2.205 151 K HA 0.612 4.932 4.320 0.000 0.000 0.279 151 K C 0.256 176.854 176.600 -0.003 0.000 1.027 151 K CA -0.407 55.879 56.287 -0.001 0.000 0.932 151 K CB 0.454 32.951 32.500 -0.006 0.000 1.032 151 K HN 0.402 nan 8.250 nan 0.000 0.466 152 I N 5.088 125.659 120.570 0.001 0.000 2.339 152 I HA 0.165 4.335 4.170 0.000 0.000 0.290 152 I C -0.751 175.378 176.117 0.020 0.000 0.994 152 I CA -1.099 60.208 61.300 0.011 0.000 1.191 152 I CB 1.140 39.152 38.000 0.020 0.000 1.343 152 I HN 0.332 nan 8.210 nan 0.000 0.458 153 L N 6.340 127.577 121.223 0.023 0.000 2.264 153 L HA 0.507 4.847 4.340 0.000 0.000 0.289 153 L C -0.022 176.978 176.870 0.216 0.000 1.044 153 L CA 0.407 55.285 54.840 0.063 0.000 0.807 153 L CB 1.178 43.183 42.059 -0.089 0.000 1.192 153 L HN 0.662 nan 8.230 nan 0.000 0.425 154 T N 6.793 121.549 114.554 0.336 0.000 2.971 154 T HA 0.648 4.998 4.350 0.000 0.000 0.304 154 T C -2.874 171.897 174.700 0.119 0.000 1.038 154 T CA -1.429 60.849 62.100 0.298 0.000 1.007 154 T CB 1.792 70.747 68.868 0.145 0.000 1.055 154 T HN 0.407 nan 8.240 nan 0.000 0.451 155 P HA 0.328 nan 4.420 nan 0.000 0.289 155 P C -0.433 176.682 177.300 -0.308 0.000 1.299 155 P CA -0.667 61.870 63.100 -0.938 0.000 0.766 155 P CB 0.922 32.104 31.700 -0.864 0.000 1.226 156 L N 0.984 122.053 121.223 -0.256 0.000 2.334 156 L HA 0.206 4.546 4.340 0.000 0.000 0.286 156 L C 0.652 177.540 176.870 0.031 0.000 1.108 156 L CA -0.703 54.119 54.840 -0.030 0.000 0.875 156 L CB -0.346 41.699 42.059 -0.024 0.000 1.246 156 L HN 0.183 nan 8.230 nan 0.000 0.439 157 I N 2.742 123.346 120.570 0.056 0.000 2.775 157 I HA -0.129 4.041 4.170 0.000 0.000 0.290 157 I C 1.550 177.674 176.117 0.012 0.000 1.203 157 I CA 0.736 62.007 61.300 -0.048 0.000 1.433 157 I CB 0.919 38.743 38.000 -0.295 0.000 1.354 157 I HN 0.804 nan 8.210 nan 0.000 0.579 158 S N 2.255 118.006 115.700 0.086 0.000 2.857 158 S HA -0.118 4.353 4.470 0.000 0.000 0.268 158 S C 0.346 175.130 174.600 0.307 0.000 1.297 158 S CA 0.748 59.045 58.200 0.162 0.000 1.280 158 S CB -0.787 62.374 63.200 -0.064 0.000 1.562 158 S HN 0.447 nan 8.310 nan 0.000 0.661 159 V N 0.478 120.514 119.914 0.202 0.000 3.441 159 V HA 0.627 4.747 4.120 0.000 0.000 0.300 159 V C 1.985 178.151 176.094 0.120 0.000 1.062 159 V CA 0.496 62.875 62.300 0.131 0.000 1.064 159 V CB 0.401 32.263 31.823 0.064 0.000 1.197 159 V HN 1.039 nan 8.190 nan 0.000 0.451 160 G N 1.157 109.992 108.800 0.058 0.000 2.620 160 G HA2 -0.371 3.589 3.960 0.000 0.000 0.315 160 G HA3 -0.371 3.589 3.960 0.000 0.000 0.315 160 G C 0.899 175.774 174.900 -0.042 0.000 1.179 160 G CA 1.047 46.154 45.100 0.011 0.000 0.971 160 G HN 1.329 nan 8.290 nan 0.000 0.544 161 I N -1.506 118.960 120.570 -0.173 0.000 2.423 161 I HA 0.084 4.254 4.170 0.000 0.000 0.254 161 I C 2.274 178.176 176.117 -0.359 0.000 1.151 161 I CA 2.243 63.351 61.300 -0.321 0.000 1.421 161 I CB -0.506 37.202 38.000 -0.487 0.000 1.079 161 I HN 0.220 nan 8.210 nan 0.000 0.431 162 F N 1.570 121.524 119.950 0.007 0.000 2.664 162 F HA 0.355 4.882 4.527 0.000 0.000 0.301 162 F C 0.729 176.531 175.800 0.003 0.000 1.126 162 F CA -0.594 57.408 58.000 0.002 0.000 1.373 162 F CB -0.602 38.395 39.000 -0.005 0.000 1.042 162 F HN -0.083 nan 8.300 nan 0.000 0.535 163 K N 1.323 121.790 120.400 0.111 0.000 3.653 163 K HA -0.131 4.189 4.320 0.000 0.000 0.275 163 K C -1.211 175.442 176.600 0.088 0.000 0.962 163 K CA 0.076 56.408 56.287 0.076 0.000 0.773 163 K CB -1.180 31.355 32.500 0.059 0.000 1.463 163 K HN 0.158 nan 8.250 nan 0.000 0.450 164 V N 1.014 120.984 119.914 0.093 0.000 2.760 164 V HA 0.236 4.356 4.120 0.000 0.000 0.309 164 V C 0.082 176.209 176.094 0.055 0.000 1.077 164 V CA -0.985 61.358 62.300 0.072 0.000 0.910 164 V CB 1.969 33.836 31.823 0.075 0.000 1.008 164 V HN 0.248 nan 8.190 nan 0.000 0.424 165 K N 2.604 123.028 120.400 0.041 0.000 2.368 165 K HA 0.258 4.578 4.320 0.000 0.000 0.282 165 K C 1.220 177.838 176.600 0.030 0.000 1.035 165 K CA -0.174 56.133 56.287 0.033 0.000 0.973 165 K CB 0.809 33.325 32.500 0.027 0.000 0.957 165 K HN 0.750 nan 8.250 nan 0.000 0.474 166 L N 3.402 124.640 121.223 0.024 0.000 2.021 166 L HA -0.306 4.034 4.340 0.000 0.000 0.215 166 L C 1.544 178.401 176.870 -0.022 0.000 1.074 166 L CA 1.829 56.673 54.840 0.007 0.000 0.760 166 L CB -0.167 41.892 42.059 0.001 0.000 0.889 166 L HN 0.814 nan 8.230 nan 0.000 0.433 167 E N -0.344 119.856 120.200 0.001 0.000 2.086 167 E HA -0.251 4.099 4.350 0.000 0.000 0.200 167 E C 1.989 178.585 176.600 -0.007 0.000 1.012 167 E CA 2.257 58.672 56.400 0.025 0.000 0.812 167 E CB -0.336 29.417 29.700 0.089 0.000 0.743 167 E HN 0.580 nan 8.360 nan 0.000 0.453 168 V N -0.449 119.473 119.914 0.013 0.000 2.427 168 V HA -0.184 3.936 4.120 0.000 0.000 0.248 168 V C 2.310 178.402 176.094 -0.003 0.000 1.051 168 V CA 1.715 64.024 62.300 0.015 0.000 1.048 168 V CB -0.710 31.130 31.823 0.028 0.000 0.666 168 V HN 0.199 nan 8.190 nan 0.000 0.456 169 S N 0.147 115.852 115.700 0.009 0.000 2.355 169 S HA -0.142 4.328 4.470 0.000 0.000 0.222 169 S C 1.894 176.468 174.600 -0.044 0.000 1.031 169 S CA 1.750 59.994 58.200 0.073 0.000 0.993 169 S CB -0.326 62.938 63.200 0.107 0.000 0.859 169 S HN 0.465 nan 8.310 nan 0.000 0.453 170 L N 2.221 123.353 121.223 -0.152 0.000 1.955 170 L HA -0.116 4.225 4.340 0.000 0.000 0.213 170 L C 2.407 179.048 176.870 -0.381 0.000 1.072 170 L CA 2.632 57.271 54.840 -0.335 0.000 0.755 170 L CB -1.403 40.333 42.059 -0.538 0.000 0.888 170 L HN 0.318 nan 8.230 nan 0.000 0.432 171 Q N -0.955 118.650 119.800 -0.325 0.000 2.224 171 Q HA -0.303 4.037 4.340 0.000 0.000 0.213 171 Q C 2.320 178.258 176.000 -0.104 0.000 0.998 171 Q CA 2.651 58.379 55.803 -0.127 0.000 0.895 171 Q CB -1.024 27.735 28.738 0.034 0.000 0.926 171 Q HN 0.727 nan 8.270 nan 0.000 0.417 172 c N -1.324 117.207 118.600 -0.114 0.000 2.518 172 c HA 0.043 4.613 4.570 0.000 0.000 0.279 172 c C 2.562 176.464 174.090 -0.314 0.000 1.279 172 c CA 0.581 56.851 56.329 -0.098 0.000 1.703 172 c CB -1.262 41.279 42.510 0.053 0.000 2.072 172 c HN 0.757 nan 8.230 nan 0.000 0.487 173 L N 0.371 121.155 121.223 -0.731 0.000 1.990 173 L HA -0.206 4.134 4.340 0.000 0.000 0.213 173 L C 2.438 179.040 176.870 -0.447 0.000 1.072 173 L CA 1.893 56.062 54.840 -1.118 0.000 0.755 173 L CB -0.495 40.991 42.059 -0.956 0.000 0.889 173 L HN 0.393 nan 8.230 nan 0.000 0.432 174 L N -0.205 120.844 121.223 -0.290 0.000 1.970 174 L HA -0.302 4.038 4.340 0.000 0.000 0.212 174 L C 2.780 179.606 176.870 -0.072 0.000 1.071 174 L CA 2.019 56.785 54.840 -0.124 0.000 0.751 174 L CB -0.696 41.290 42.059 -0.121 0.000 0.889 174 L HN 0.386 nan 8.230 nan 0.000 0.432 175 K N -0.505 119.853 120.400 -0.071 0.000 1.987 175 K HA -0.215 4.105 4.320 0.000 0.000 0.216 175 K C 1.969 178.554 176.600 -0.025 0.000 1.051 175 K CA 2.437 58.708 56.287 -0.027 0.000 0.942 175 K CB -0.159 32.331 32.500 -0.016 0.000 0.722 175 K HN 0.236 nan 8.250 nan 0.000 0.444 176 T N 0.768 115.298 114.554 -0.040 0.000 2.770 176 T HA -0.009 4.341 4.350 0.000 0.000 0.263 176 T C 0.502 175.204 174.700 0.004 0.000 1.039 176 T CA 0.624 62.724 62.100 0.001 0.000 1.142 176 T CB 0.107 69.003 68.868 0.047 0.000 0.868 176 T HN -0.027 nan 8.240 nan 0.000 0.435 177 V N 3.081 122.981 119.914 -0.024 0.000 2.377 177 V HA 0.089 4.209 4.120 0.000 0.000 0.254 177 V C 1.554 177.641 176.094 -0.012 0.000 1.060 177 V CA 0.524 62.819 62.300 -0.009 0.000 1.068 177 V CB 0.314 32.130 31.823 -0.012 0.000 1.113 177 V HN 0.480 nan 8.190 nan 0.000 0.484 178 T N 1.933 116.490 114.554 0.004 0.000 3.039 178 T HA 0.046 4.396 4.350 0.000 0.000 0.250 178 T C 0.654 175.361 174.700 0.011 0.000 1.052 178 T CA 0.813 62.918 62.100 0.009 0.000 1.125 178 T CB 0.045 68.921 68.868 0.012 0.000 0.908 178 T HN 0.642 nan 8.240 nan 0.000 0.473 179 D N 0.396 120.801 120.400 0.008 0.000 3.285 179 D HA 0.303 4.943 4.640 0.000 0.000 0.273 179 D C -0.679 175.624 176.300 0.005 0.000 1.295 179 D CA -0.330 53.675 54.000 0.008 0.000 0.762 179 D CB 0.329 41.135 40.800 0.010 0.000 1.379 179 D HN 0.304 nan 8.370 nan 0.000 0.612 180 R N 0.739 121.239 120.500 -0.001 0.000 2.680 180 R HA 0.361 4.701 4.340 0.000 0.000 0.269 180 R C -1.383 174.909 176.300 -0.013 0.000 1.026 180 R CA -0.707 55.392 56.100 -0.002 0.000 0.889 180 R CB 1.211 31.512 30.300 0.002 0.000 1.241 180 R HN 0.045 nan 8.270 nan 0.000 0.463 181 D N 3.703 124.095 120.400 -0.013 0.000 2.283 181 D HA 0.432 5.072 4.640 0.000 0.000 0.248 181 D C -0.348 175.935 176.300 -0.028 0.000 1.072 181 D CA -0.370 53.615 54.000 -0.024 0.000 0.929 181 D CB 1.978 42.769 40.800 -0.015 0.000 1.182 181 D HN 0.342 nan 8.370 nan 0.000 0.433 182 L N 0.154 121.345 121.223 -0.053 0.000 2.653 182 L HA 0.367 4.707 4.340 0.000 0.000 0.257 182 L C -2.117 174.704 176.870 -0.080 0.000 0.969 182 L CA -0.576 54.230 54.840 -0.055 0.000 0.869 182 L CB 2.322 44.338 42.059 -0.071 0.000 1.439 182 L HN 0.271 nan 8.230 nan 0.000 0.414 183 N N 2.832 121.515 118.700 -0.028 0.000 2.479 183 N HA 0.470 5.211 4.740 0.000 0.000 0.261 183 N C -1.295 174.255 175.510 0.066 0.000 0.979 183 N CA -0.303 52.757 53.050 0.017 0.000 0.930 183 N CB 2.447 40.939 38.487 0.009 0.000 1.172 183 N HN 0.359 nan 8.380 nan 0.000 0.499 184 V N 3.490 123.386 119.914 -0.030 0.000 2.509 184 V HA 0.530 4.650 4.120 0.000 0.000 0.284 184 V C -0.122 176.165 176.094 0.322 0.000 1.047 184 V CA -0.551 61.787 62.300 0.063 0.000 0.952 184 V CB 0.269 32.026 31.823 -0.109 0.000 0.988 184 V HN 0.494 nan 8.190 nan 0.000 0.469 185 F N 4.067 124.097 119.950 0.133 0.000 2.576 185 F HA 0.962 5.489 4.527 0.000 0.000 0.313 185 F C -0.588 175.264 175.800 0.086 0.000 1.078 185 F CA -1.113 56.986 58.000 0.164 0.000 0.921 185 F CB 1.881 40.909 39.000 0.047 0.000 1.232 185 F HN 0.403 nan 8.300 nan 0.000 0.459 186 V N -0.112 119.899 119.914 0.161 0.000 3.159 186 V HA 0.466 4.586 4.120 0.000 0.000 0.308 186 V C -0.840 175.347 176.094 0.156 0.000 1.190 186 V CA -0.692 61.582 62.300 -0.043 0.000 1.037 186 V CB 1.455 33.278 31.823 -0.001 0.000 1.060 186 V HN 0.931 nan 8.190 nan 0.000 0.437 187 Y N 1.266 121.658 120.300 0.153 0.000 2.177 187 Y HA 0.180 4.730 4.550 0.000 0.000 0.291 187 Y C 1.899 177.836 175.900 0.062 0.000 1.117 187 Y CA 1.255 59.432 58.100 0.127 0.000 1.114 187 Y CB -0.619 37.904 38.460 0.104 0.000 1.017 187 Y HN 0.789 nan 8.280 nan 0.000 0.505 188 T N 0.554 115.237 114.554 0.215 0.000 2.788 188 T HA 0.070 4.420 4.350 0.000 0.000 0.287 188 T C 0.327 175.036 174.700 0.015 0.000 1.007 188 T CA -0.034 62.119 62.100 0.090 0.000 1.005 188 T CB 0.769 69.673 68.868 0.060 0.000 1.012 188 T HN 0.139 nan 8.240 nan 0.000 0.530 189 D N 0.097 120.492 120.400 -0.008 0.000 2.087 189 D HA -0.109 4.531 4.640 0.000 0.000 0.201 189 D C 2.006 178.280 176.300 -0.043 0.000 0.980 189 D CA 0.337 54.309 54.000 -0.048 0.000 0.849 189 D CB -0.194 40.587 40.800 -0.030 0.000 1.001 189 D HN 0.485 nan 8.370 nan 0.000 0.452 190 Q N 0.374 120.164 119.800 -0.017 0.000 2.290 190 Q HA -0.288 4.052 4.340 0.000 0.000 0.211 190 Q C 1.791 177.787 176.000 -0.006 0.000 0.991 190 Q CA 1.399 57.196 55.803 -0.009 0.000 0.893 190 Q CB -0.000 28.738 28.738 0.002 0.000 0.913 190 Q HN 0.460 nan 8.270 nan 0.000 0.428 191 E N -0.428 119.771 120.200 -0.002 0.000 2.016 191 E HA -0.161 4.189 4.350 0.000 0.000 0.190 191 E C 2.109 178.698 176.600 -0.019 0.000 0.985 191 E CA 0.663 57.067 56.400 0.006 0.000 0.802 191 E CB -0.079 29.641 29.700 0.034 0.000 0.762 191 E HN 0.223 nan 8.360 nan 0.000 0.448 192 R N 0.865 121.316 120.500 -0.081 0.000 2.075 192 R HA -0.114 4.226 4.340 0.000 0.000 0.232 192 R C 2.281 178.500 176.300 -0.135 0.000 1.126 192 R CA 0.954 56.937 56.100 -0.194 0.000 0.963 192 R CB -0.338 29.636 30.300 -0.544 0.000 0.858 192 R HN 0.004 nan 8.270 nan 0.000 0.435 193 V N 1.226 121.075 119.914 -0.108 0.000 2.242 193 V HA -0.397 3.723 4.120 0.000 0.000 0.257 193 V C 2.167 178.266 176.094 0.008 0.000 1.073 193 V CA 2.669 64.945 62.300 -0.039 0.000 1.058 193 V CB -0.800 31.007 31.823 -0.028 0.000 0.664 193 V HN 0.570 nan 8.190 nan 0.000 0.451 194 T N -0.543 114.015 114.554 0.007 0.000 2.929 194 T HA -0.064 4.286 4.350 0.000 0.000 0.271 194 T C 1.651 176.376 174.700 0.042 0.000 1.085 194 T CA 1.578 63.691 62.100 0.022 0.000 1.125 194 T CB -0.239 68.638 68.868 0.015 0.000 0.874 194 T HN 0.429 nan 8.240 nan 0.000 0.494 195 I N 0.386 120.983 120.570 0.046 0.000 2.716 195 I HA -0.003 4.167 4.170 0.000 0.000 0.259 195 I C 2.570 178.773 176.117 0.143 0.000 1.172 195 I CA 0.840 62.166 61.300 0.044 0.000 1.478 195 I CB -0.166 37.864 38.000 0.051 0.000 1.104 195 I HN 0.235 nan 8.210 nan 0.000 0.439 196 E N 1.354 121.645 120.200 0.151 0.000 2.072 196 E HA -0.189 4.161 4.350 0.000 0.000 0.191 196 E C 1.603 178.320 176.600 0.195 0.000 0.985 196 E CA 1.354 57.867 56.400 0.188 0.000 0.801 196 E CB -0.074 29.724 29.700 0.163 0.000 0.750 196 E HN 0.595 nan 8.360 nan 0.000 0.452 197 N N 0.496 119.265 118.700 0.115 0.000 2.446 197 N HA -0.130 4.610 4.740 0.000 0.000 0.179 197 N C 1.661 177.168 175.510 -0.005 0.000 1.054 197 N CA 0.336 53.423 53.050 0.061 0.000 0.905 197 N CB -0.488 38.013 38.487 0.024 0.000 0.973 197 N HN 0.137 nan 8.380 nan 0.000 0.448 198 F N 1.227 121.085 119.950 -0.154 0.000 2.287 198 F HA -0.068 4.459 4.527 0.000 0.000 0.301 198 F C 1.144 176.673 175.800 -0.451 0.000 1.069 198 F CA 1.161 58.952 58.000 -0.347 0.000 1.372 198 F CB -0.181 38.494 39.000 -0.542 0.000 1.056 198 F HN -0.144 nan 8.300 nan 0.000 0.523 199 F N -0.029 119.923 119.950 0.004 0.000 2.776 199 F HA 0.120 4.647 4.527 0.000 0.000 0.300 199 F C 0.195 175.998 175.800 0.004 0.000 1.116 199 F CA -0.028 57.970 58.000 -0.003 0.000 1.375 199 F CB -0.068 38.862 39.000 -0.116 0.000 1.109 199 F HN -0.136 nan 8.300 nan 0.000 0.585 200 N N 0.576 119.315 118.700 0.066 0.000 2.746 200 N HA 0.332 5.072 4.740 0.000 0.000 0.250 200 N C -0.084 175.398 175.510 -0.048 0.000 1.146 200 N CA 0.071 53.146 53.050 0.042 0.000 0.828 200 N CB 1.344 39.874 38.487 0.072 0.000 1.158 200 N HN 0.104 nan 8.380 nan 0.000 0.519 201 G N 0.000 108.743 108.800 -0.094 0.000 5.446 201 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 201 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 201 G CA 0.000 45.021 45.100 -0.131 0.000 0.502 201 G HN 0.000 nan 8.290 nan 0.000 0.925