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 3ig6_1_D DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR HXVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTICLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRGXcALDKP GVYTRVSHFL PWIRSHTK 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 0.000 176.099 176.117 -0.031 0.000 1.063 16 I CA 0.000 61.288 61.300 -0.020 0.000 1.566 16 I CB 0.000 37.947 38.000 -0.089 0.000 1.214 17 I N 4.565 125.133 120.570 -0.002 0.000 2.371 17 I HA 0.605 4.786 4.170 0.018 0.000 0.290 17 I C 1.200 177.297 176.117 -0.034 0.000 1.028 17 I CA 0.716 62.011 61.300 -0.007 0.000 1.345 17 I CB 0.417 38.435 38.000 0.030 0.000 1.407 17 I HN 0.884 nan 8.210 nan 0.000 0.501 18 G N 4.643 113.406 108.800 -0.063 0.000 2.553 18 G HA2 0.185 4.155 3.960 0.018 0.000 0.242 18 G HA3 0.185 4.155 3.960 0.018 0.000 0.242 18 G C 0.327 175.153 174.900 -0.124 0.000 1.277 18 G CA 0.080 45.134 45.100 -0.076 0.000 0.910 18 G HN 1.663 nan 8.290 nan 0.000 0.576 19 G N -1.290 107.448 108.800 -0.104 0.000 2.569 19 G HA2 0.376 4.346 3.960 0.018 0.000 0.259 19 G HA3 0.376 4.346 3.960 0.018 0.000 0.259 19 G C -0.215 174.582 174.900 -0.171 0.000 1.263 19 G CA 1.456 46.482 45.100 -0.124 0.000 0.928 19 G HN 2.382 nan 8.290 nan 0.000 0.572 20 E N -1.351 118.731 120.200 -0.198 0.000 2.408 20 E HA 0.693 5.054 4.350 0.018 0.000 0.275 20 E C -0.648 175.795 176.600 -0.262 0.000 0.935 20 E CA -1.072 55.197 56.400 -0.217 0.000 0.775 20 E CB 0.635 30.281 29.700 -0.089 0.000 1.277 20 E HN 0.497 nan 8.360 nan 0.000 0.455 21 F N 0.680 120.588 119.950 -0.069 0.000 2.563 21 F HA 0.377 4.914 4.527 0.017 0.000 0.363 21 F C 1.173 176.916 175.800 -0.095 0.000 1.123 21 F CA 0.806 58.753 58.000 -0.088 0.000 1.307 21 F CB 0.956 39.920 39.000 -0.061 0.000 1.115 21 F HN 0.403 nan 8.300 nan 0.000 0.592 22 T N 0.500 115.099 114.554 0.074 0.000 2.696 22 T HA 0.604 4.965 4.350 0.018 0.000 0.291 22 T C -0.608 174.071 174.700 -0.036 0.000 1.095 22 T CA -0.471 61.620 62.100 -0.015 0.000 1.026 22 T CB 1.395 70.212 68.868 -0.084 0.000 1.390 22 T HN 0.713 nan 8.240 nan 0.000 0.513 23 T N -0.169 114.351 114.554 -0.056 0.000 2.942 23 T HA 0.529 4.890 4.350 0.018 0.000 0.289 23 T C 1.086 175.735 174.700 -0.085 0.000 1.044 23 T CA -0.666 61.401 62.100 -0.053 0.000 1.023 23 T CB 1.188 70.037 68.868 -0.032 0.000 1.123 23 T HN 0.416 nan 8.240 nan 0.000 0.512 24 I N 0.619 121.155 120.570 -0.057 0.000 2.614 24 I HA 0.010 4.191 4.170 0.018 0.000 0.258 24 I C 2.031 178.076 176.117 -0.120 0.000 1.189 24 I CA 1.324 62.584 61.300 -0.068 0.000 1.462 24 I CB -0.661 37.354 38.000 0.025 0.000 1.092 24 I HN 0.767 nan 8.210 nan 0.000 0.442 25 E N 0.652 120.798 120.200 -0.090 0.000 2.171 25 E HA -0.192 4.169 4.350 0.018 0.000 0.197 25 E C 1.712 178.219 176.600 -0.156 0.000 0.997 25 E CA 1.264 57.604 56.400 -0.099 0.000 0.810 25 E CB -0.344 29.323 29.700 -0.055 0.000 0.738 25 E HN 0.562 nan 8.360 nan 0.000 0.467 26 N N 0.019 118.622 118.700 -0.161 0.000 2.422 26 N HA -0.028 4.723 4.740 0.018 0.000 0.181 26 N C -0.059 175.279 175.510 -0.288 0.000 1.080 26 N CA 0.494 53.444 53.050 -0.166 0.000 0.893 26 N CB 0.504 38.928 38.487 -0.105 0.000 0.973 26 N HN 0.122 nan 8.380 nan 0.000 0.456 27 Q N 0.051 119.593 119.800 -0.431 0.000 3.557 27 Q HA 0.202 4.553 4.340 0.018 0.000 0.264 27 Q C -2.144 173.298 176.000 -0.931 0.000 0.850 27 Q CA -1.101 54.242 55.803 -0.766 0.000 0.833 27 Q CB 1.703 30.225 28.738 -0.360 0.000 1.505 27 Q HN 0.173 nan 8.270 nan 0.000 0.402 28 P HA -0.089 nan 4.420 nan 0.000 0.234 28 P C 0.585 177.742 177.300 -0.239 0.000 1.167 28 P CA 0.732 63.554 63.100 -0.462 0.000 0.763 28 P CB -0.125 31.394 31.700 -0.301 0.000 0.835 29 W N -2.119 119.263 121.300 0.137 0.000 3.290 29 W HA 0.338 5.008 4.660 0.017 0.000 0.287 29 W C 0.470 177.078 176.519 0.148 0.000 1.288 29 W CA -1.102 56.314 57.345 0.118 0.000 1.725 29 W CB -1.612 27.904 29.460 0.094 0.000 1.103 29 W HN -0.257 nan 8.180 nan 0.000 0.670 30 F N 2.972 122.928 119.950 0.011 0.000 2.495 30 F HA 0.477 5.014 4.527 0.017 0.000 0.365 30 F C 0.342 176.245 175.800 0.171 0.000 1.090 30 F CA -0.803 57.274 58.000 0.128 0.000 1.235 30 F CB 0.563 39.578 39.000 0.025 0.000 1.119 30 F HN -0.032 nan 8.300 nan 0.000 0.562 31 A N 5.453 127.869 122.820 -0.672 0.000 2.318 31 A HA 0.795 5.126 4.320 0.018 0.000 0.324 31 A C -0.963 176.285 177.584 -0.560 0.000 1.170 31 A CA -0.395 51.417 52.037 -0.374 0.000 0.810 31 A CB 0.700 19.604 19.000 -0.160 0.000 1.198 31 A HN 1.090 nan 8.150 nan 0.000 0.484 32 A N 3.067 125.900 122.820 0.021 0.000 2.260 32 A HA 0.693 5.024 4.320 0.018 0.000 0.314 32 A C -0.423 177.342 177.584 0.302 0.000 1.257 32 A CA -0.315 51.914 52.037 0.320 0.000 0.871 32 A CB 0.015 19.432 19.000 0.696 0.000 1.166 32 A HN 0.736 nan 8.150 nan 0.000 0.522 33 I N 2.615 123.161 120.570 -0.040 0.000 2.378 33 I HA 0.428 4.608 4.170 0.018 0.000 0.291 33 I C -0.983 175.035 176.117 -0.164 0.000 0.992 33 I CA -0.388 60.919 61.300 0.012 0.000 1.154 33 I CB 1.288 39.273 38.000 -0.025 0.000 1.315 33 I HN 0.688 nan 8.210 nan 0.000 0.448 34 Y N 4.665 125.053 120.300 0.148 0.000 2.598 34 Y HA 0.652 5.212 4.550 0.017 0.000 0.340 34 Y C 0.230 176.243 175.900 0.189 0.000 1.038 34 Y CA -0.808 57.390 58.100 0.162 0.000 1.100 34 Y CB 2.169 40.780 38.460 0.253 0.000 1.281 34 Y HN 0.491 nan 8.280 nan 0.000 0.488 35 R N -0.574 120.090 120.500 0.273 0.000 3.307 35 R HA 0.676 5.027 4.340 0.018 0.000 0.227 35 R C -1.420 174.866 176.300 -0.023 0.000 1.645 35 R CA -0.572 55.517 56.100 -0.020 0.000 1.015 35 R CB 1.385 31.570 30.300 -0.192 0.000 1.832 35 R HN 0.849 nan 8.270 nan 0.000 0.533 39 T N 0.842 115.658 114.554 0.437 0.000 2.893 39 T HA 0.725 5.086 4.350 0.018 0.000 0.291 39 T C -0.850 174.111 174.700 0.436 0.000 1.028 39 T CA -0.684 61.667 62.100 0.418 0.000 0.995 39 T CB 1.850 70.950 68.868 0.387 0.000 1.051 39 T HN 0.701 nan 8.240 nan 0.000 0.470 40 Y N 2.251 122.678 120.300 0.211 0.000 2.425 40 Y HA 0.407 4.967 4.550 0.017 0.000 0.331 40 Y C 0.668 176.547 175.900 -0.036 0.000 1.157 40 Y CA -0.050 57.956 58.100 -0.157 0.000 1.372 40 Y CB 0.589 38.860 38.460 -0.316 0.000 1.253 40 Y HN 0.536 nan 8.280 nan 0.000 0.536 41 V N 3.217 122.712 119.914 -0.699 0.000 2.735 41 V HA 0.115 4.246 4.120 0.018 0.000 0.234 41 V C 0.132 175.813 176.094 -0.688 0.000 1.121 41 V CA 0.511 62.533 62.300 -0.465 0.000 1.160 41 V CB 0.354 32.013 31.823 -0.272 0.000 0.908 41 V HN 0.831 nan 8.190 nan 0.000 0.495 42 c N -1.571 116.436 118.600 -0.989 0.000 3.306 42 c HA 0.667 5.247 4.570 0.018 0.000 0.335 42 c C 0.533 174.381 174.090 -0.404 0.000 1.382 42 c CA -0.634 55.342 56.329 -0.589 0.000 1.254 42 c CB 0.900 43.108 42.510 -0.504 0.000 1.555 42 c HN 0.586 nan 8.230 nan 0.000 0.463 43 G N -0.245 108.538 108.800 -0.028 0.000 2.535 43 G HA2 0.753 4.724 3.960 0.018 0.000 0.303 43 G HA3 0.753 4.724 3.960 0.018 0.000 0.303 43 G C -0.154 174.681 174.900 -0.109 0.000 1.237 43 G CA 0.335 45.448 45.100 0.022 0.000 0.986 43 G HN 1.504 nan 8.290 nan 0.000 0.494 44 G N -1.979 106.675 108.800 -0.243 0.000 2.495 44 G HA2 0.537 4.507 3.960 0.018 0.000 0.294 44 G HA3 0.537 4.507 3.960 0.018 0.000 0.294 44 G C -1.396 173.457 174.900 -0.078 0.000 1.397 44 G CA -0.280 44.761 45.100 -0.098 0.000 0.790 44 G HN 0.915 nan 8.290 nan 0.000 0.486 45 S N -0.821 114.900 115.700 0.035 0.000 2.547 45 S HA 0.510 4.991 4.470 0.018 0.000 0.281 45 S C -0.974 173.691 174.600 0.108 0.000 1.118 45 S CA -0.505 57.774 58.200 0.131 0.000 0.947 45 S CB 1.800 65.092 63.200 0.153 0.000 1.053 45 S HN 0.793 nan 8.310 nan 0.000 0.482 46 L N 4.791 126.108 121.223 0.157 0.000 2.385 46 L HA 0.430 4.781 4.340 0.018 0.000 0.281 46 L C 0.632 177.573 176.870 0.118 0.000 1.106 46 L CA 0.243 55.152 54.840 0.115 0.000 0.856 46 L CB -0.044 42.087 42.059 0.120 0.000 1.186 46 L HN 0.819 nan 8.230 nan 0.000 0.453 47 I N 1.063 121.692 120.570 0.098 0.000 4.070 47 I HA 0.366 4.547 4.170 0.018 0.000 0.328 47 I C 0.377 176.545 176.117 0.085 0.000 1.298 47 I CA 0.234 61.578 61.300 0.073 0.000 1.173 47 I CB 0.019 38.051 38.000 0.053 0.000 1.051 47 I HN 0.605 nan 8.210 nan 0.000 0.409 48 S N -0.667 115.105 115.700 0.121 0.000 2.636 48 S HA 0.510 4.991 4.470 0.018 0.000 0.268 48 S C -2.529 172.121 174.600 0.083 0.000 1.159 48 S CA -0.811 57.461 58.200 0.120 0.000 0.815 48 S CB 1.223 64.532 63.200 0.182 0.000 1.130 48 S HN -0.230 nan 8.310 nan 0.000 0.471 49 P HA 0.060 nan 4.420 nan 0.000 0.216 49 P C 0.766 178.011 177.300 -0.093 0.000 1.150 49 P CA 1.258 64.358 63.100 -0.001 0.000 0.837 49 P CB -0.171 31.539 31.700 0.017 0.000 0.786 50 c N -4.787 113.746 118.600 -0.112 0.000 3.038 50 c HA 0.276 4.857 4.570 0.018 0.000 0.279 50 c C 0.268 174.041 174.090 -0.528 0.000 1.276 50 c CA -0.682 55.436 56.329 -0.352 0.000 1.697 50 c CB -1.578 40.668 42.510 -0.439 0.000 2.032 50 c HN 0.192 nan 8.230 nan 0.000 0.636 51 W N 0.143 121.373 121.300 -0.116 0.000 2.683 51 W HA 0.621 5.291 4.660 0.017 0.000 0.329 51 W C -0.772 175.684 176.519 -0.104 0.000 1.037 51 W CA -0.536 56.745 57.345 -0.107 0.000 1.232 51 W CB 1.145 30.560 29.460 -0.076 0.000 1.390 51 W HN -0.319 nan 8.180 nan 0.000 0.465 52 V N 5.381 125.378 119.914 0.137 0.000 2.513 52 V HA 0.454 4.585 4.120 0.018 0.000 0.299 52 V C -0.379 175.776 176.094 0.102 0.000 1.035 52 V CA -1.115 61.224 62.300 0.065 0.000 0.889 52 V CB 1.730 33.531 31.823 -0.036 0.000 0.988 52 V HN 0.500 nan 8.190 nan 0.000 0.440 53 I N 3.547 124.168 120.570 0.085 0.000 2.412 53 I HA 0.693 4.874 4.170 0.018 0.000 0.296 53 I C 0.202 176.356 176.117 0.062 0.000 0.987 53 I CA 0.641 61.991 61.300 0.084 0.000 1.180 53 I CB 1.811 39.862 38.000 0.086 0.000 1.340 53 I HN 0.776 nan 8.210 nan 0.000 0.455 54 S N 4.533 120.271 115.700 0.064 0.000 3.341 54 S HA 0.857 5.337 4.470 0.018 0.000 0.326 54 S C -1.393 173.228 174.600 0.034 0.000 1.178 54 S CA -0.203 58.037 58.200 0.067 0.000 1.002 54 S CB 1.272 64.568 63.200 0.161 0.000 1.385 54 S HN 0.778 nan 8.310 nan 0.000 0.710 55 A N 0.759 123.577 122.820 -0.004 0.000 2.342 55 A HA 0.614 4.945 4.320 0.018 0.000 0.323 55 A C 0.761 178.276 177.584 -0.116 0.000 1.125 55 A CA -0.230 51.741 52.037 -0.110 0.000 0.785 55 A CB 0.863 19.731 19.000 -0.220 0.000 1.221 55 A HN 0.703 nan 8.150 nan 0.000 0.463 56 T N 1.055 115.535 114.554 -0.124 0.000 2.759 56 T HA -0.174 4.187 4.350 0.018 0.000 0.269 56 T C 1.726 176.166 174.700 -0.433 0.000 1.042 56 T CA 2.127 64.108 62.100 -0.199 0.000 1.140 56 T CB -0.499 68.177 68.868 -0.320 0.000 0.864 56 T HN 0.889 nan 8.240 nan 0.000 0.455 57 H N -0.402 118.339 119.070 -0.548 0.000 2.518 57 H HA -0.019 4.547 4.556 0.016 0.000 0.289 57 H C 1.926 177.017 175.328 -0.395 0.000 1.051 57 H CA 1.047 56.783 56.048 -0.519 0.000 1.280 57 H CB -0.943 28.494 29.762 -0.542 0.000 1.380 57 H HN 0.374 nan 8.280 nan 0.000 0.566 58 c N 0.609 118.659 118.600 -0.917 0.000 2.432 58 c HA 0.079 4.660 4.570 0.018 0.000 0.282 58 c C 0.679 174.180 174.090 -0.981 0.000 1.388 58 c CA 0.184 55.879 56.329 -1.058 0.000 1.777 58 c CB -1.252 40.357 42.510 -1.502 0.000 1.882 58 c HN 0.343 nan 8.230 nan 0.000 0.520 59 F N 0.262 120.055 119.950 -0.261 0.000 2.639 59 F HA 0.577 5.116 4.527 0.020 0.000 0.339 59 F C -1.910 173.844 175.800 -0.077 0.000 1.071 59 F CA -1.669 56.221 58.000 -0.183 0.000 0.994 59 F CB 0.456 39.249 39.000 -0.345 0.000 1.341 59 F HN -0.187 nan 8.300 nan 0.000 0.498 60 P HA 0.319 nan 4.420 nan 0.000 0.428 60 P C -1.112 176.279 177.300 0.152 0.000 1.401 60 P CA -0.171 63.032 63.100 0.172 0.000 1.695 60 P CB 1.114 32.875 31.700 0.102 0.000 2.006 61 K N 0.356 120.869 120.400 0.188 0.000 2.583 61 K HA 0.321 4.652 4.320 0.018 0.000 0.263 61 K C 0.655 177.367 176.600 0.187 0.000 1.038 61 K CA -0.545 55.814 56.287 0.120 0.000 1.031 61 K CB 0.606 33.134 32.500 0.046 0.000 1.399 61 K HN -0.324 nan 8.250 nan 0.000 0.531 62 E N 0.069 120.304 120.200 0.058 0.000 3.616 62 E HA -0.292 4.068 4.350 0.018 0.000 0.275 62 E C -0.069 176.506 176.600 -0.041 0.000 0.689 62 E CA 2.218 58.623 56.400 0.008 0.000 0.942 62 E CB -1.060 28.634 29.700 -0.010 0.000 1.505 62 E HN 0.702 nan 8.360 nan 0.000 0.443 63 D N -1.331 118.988 120.400 -0.135 0.000 2.358 63 D HA 0.110 4.761 4.640 0.018 0.000 0.224 63 D C -0.248 175.788 176.300 -0.440 0.000 1.123 63 D CA -0.003 53.816 54.000 -0.302 0.000 0.833 63 D CB -0.023 40.531 40.800 -0.410 0.000 0.946 63 D HN 0.236 nan 8.370 nan 0.000 0.505 64 Y N 0.010 120.322 120.300 0.021 0.000 2.429 64 Y HA 0.540 5.100 4.550 0.017 0.000 0.342 64 Y C 0.044 175.968 175.900 0.041 0.000 1.004 64 Y CA -1.251 56.883 58.100 0.057 0.000 1.075 64 Y CB 1.819 40.325 38.460 0.077 0.000 1.214 64 Y HN -0.201 nan 8.280 nan 0.000 0.455 65 I N 2.999 123.716 120.570 0.244 0.000 2.509 65 I HA 0.496 4.677 4.170 0.018 0.000 0.293 65 I C -1.189 175.025 176.117 0.163 0.000 1.020 65 I CA -1.047 60.317 61.300 0.107 0.000 1.088 65 I CB 1.936 39.940 38.000 0.007 0.000 1.267 65 I HN 0.227 nan 8.210 nan 0.000 0.430 66 V N 6.123 126.071 119.914 0.057 0.000 2.495 66 V HA 0.406 4.537 4.120 0.018 0.000 0.298 66 V C -1.094 175.061 176.094 0.101 0.000 1.031 66 V CA -0.686 61.699 62.300 0.142 0.000 0.871 66 V CB 1.601 33.484 31.823 0.099 0.000 0.988 66 V HN 0.415 nan 8.190 nan 0.000 0.432 67 Y N 4.548 125.039 120.300 0.318 0.000 2.377 67 Y HA 0.695 5.255 4.550 0.017 0.000 0.339 67 Y C 0.070 176.142 175.900 0.287 0.000 1.011 67 Y CA -0.598 57.687 58.100 0.308 0.000 1.093 67 Y CB 1.680 40.310 38.460 0.283 0.000 1.201 67 Y HN 0.423 nan 8.280 nan 0.000 0.455 68 L N 1.410 122.919 121.223 0.477 0.000 2.322 68 L HA 0.672 5.022 4.340 0.018 0.000 0.269 68 L C 0.853 177.909 176.870 0.310 0.000 1.012 68 L CA -0.793 54.254 54.840 0.344 0.000 0.815 68 L CB 1.815 44.059 42.059 0.309 0.000 1.295 68 L HN 0.910 nan 8.230 nan 0.000 0.438 69 G N 1.082 110.024 108.800 0.235 0.000 2.143 69 G HA2 -0.276 3.695 3.960 0.018 0.000 0.248 69 G HA3 -0.276 3.695 3.960 0.018 0.000 0.248 69 G C 0.116 175.122 174.900 0.176 0.000 0.991 69 G CA 0.083 45.288 45.100 0.175 0.000 0.689 69 G HN 0.600 nan 8.290 nan 0.000 0.522 70 R N 0.057 120.704 120.500 0.246 0.000 2.338 70 R HA 0.634 4.985 4.340 0.018 0.000 0.317 70 R C 1.065 177.533 176.300 0.279 0.000 0.968 70 R CA 0.020 56.259 56.100 0.232 0.000 0.849 70 R CB 0.849 31.301 30.300 0.254 0.000 1.128 70 R HN 0.057 nan 8.270 nan 0.000 0.448 71 S N 2.932 118.748 115.700 0.193 0.000 2.502 71 S HA 0.242 4.723 4.470 0.018 0.000 0.215 71 S C 0.086 174.855 174.600 0.281 0.000 1.009 71 S CA 0.049 58.349 58.200 0.166 0.000 0.908 71 S CB 0.319 63.557 63.200 0.064 0.000 0.801 71 S HN 0.490 nan 8.310 nan 0.000 0.505 72 R N 0.492 121.149 120.500 0.262 0.000 2.750 72 R HA 0.382 4.733 4.340 0.018 0.000 0.281 72 R C 0.240 176.524 176.300 -0.027 0.000 0.972 72 R CA -0.660 55.558 56.100 0.197 0.000 0.912 72 R CB 1.232 31.561 30.300 0.048 0.000 1.187 72 R HN 0.056 nan 8.270 nan 0.000 0.464 73 L N 1.824 122.914 121.223 -0.221 0.000 2.072 73 L HA -0.035 4.316 4.340 0.018 0.000 0.205 73 L C 0.622 177.379 176.870 -0.188 0.000 1.079 73 L CA 2.216 56.719 54.840 -0.561 0.000 0.752 73 L CB -0.130 41.618 42.059 -0.518 0.000 0.906 73 L HN 0.658 nan 8.230 nan 0.000 0.436 74 N N -2.152 116.480 118.700 -0.113 0.000 2.170 74 N HA 0.184 4.935 4.740 0.018 0.000 0.222 74 N C -0.591 174.863 175.510 -0.092 0.000 1.218 74 N CA -0.111 52.890 53.050 -0.080 0.000 0.889 74 N CB 0.721 39.190 38.487 -0.031 0.000 1.083 74 N HN 0.062 nan 8.380 nan 0.000 0.520 75 S N 0.628 116.272 115.700 -0.093 0.000 2.607 75 S HA 0.338 4.819 4.470 0.018 0.000 0.303 75 S C -0.698 173.844 174.600 -0.096 0.000 1.086 75 S CA -1.058 57.095 58.200 -0.077 0.000 0.995 75 S CB 1.024 64.195 63.200 -0.048 0.000 1.084 75 S HN 0.273 nan 8.310 nan 0.000 0.507 76 N N 0.710 119.365 118.700 -0.075 0.000 2.514 76 N HA 0.177 4.927 4.740 0.018 0.000 0.277 76 N C -0.996 174.496 175.510 -0.029 0.000 1.126 76 N CA -0.139 52.871 53.050 -0.065 0.000 0.978 76 N CB 0.515 38.977 38.487 -0.041 0.000 1.106 76 N HN 0.304 nan 8.380 nan 0.000 0.461 77 T N 1.126 115.674 114.554 -0.010 0.000 2.824 77 T HA 0.073 4.434 4.350 0.018 0.000 0.280 77 T C 0.083 174.797 174.700 0.024 0.000 0.995 77 T CA -0.419 61.691 62.100 0.016 0.000 1.009 77 T CB 1.359 70.252 68.868 0.042 0.000 0.955 77 T HN 0.493 nan 8.240 nan 0.000 0.452 78 Q N 1.537 121.347 119.800 0.018 0.000 2.255 78 Q HA 0.385 4.735 4.340 0.018 0.000 0.280 78 Q C 1.169 177.188 176.000 0.031 0.000 1.068 78 Q CA 1.522 57.337 55.803 0.019 0.000 0.911 78 Q CB -0.367 28.378 28.738 0.012 0.000 1.157 78 Q HN 1.035 nan 8.270 nan 0.000 0.380 79 G N 2.844 111.665 108.800 0.035 0.000 2.176 79 G HA2 -0.264 3.707 3.960 0.018 0.000 0.232 79 G HA3 -0.264 3.707 3.960 0.018 0.000 0.232 79 G C -0.188 174.756 174.900 0.072 0.000 0.986 79 G CA 0.142 45.270 45.100 0.046 0.000 0.643 79 G HN 0.775 nan 8.290 nan 0.000 0.522 80 E N 0.386 120.637 120.200 0.084 0.000 2.390 80 E HA 0.588 4.949 4.350 0.018 0.000 0.261 80 E C 0.237 176.913 176.600 0.125 0.000 1.076 80 E CA -0.295 56.188 56.400 0.138 0.000 0.905 80 E CB 0.643 30.434 29.700 0.153 0.000 0.984 80 E HN 0.374 nan 8.360 nan 0.000 0.427 81 M N 2.006 121.707 119.600 0.168 0.000 2.393 81 M HA 0.314 4.805 4.480 0.018 0.000 0.316 81 M C -0.472 175.775 176.300 -0.088 0.000 1.087 81 M CA -0.807 54.483 55.300 -0.016 0.000 0.937 81 M CB 2.369 34.978 32.600 0.014 0.000 1.668 81 M HN 0.501 nan 8.290 nan 0.000 0.438 82 K N 2.604 122.751 120.400 -0.422 0.000 2.221 82 K HA 0.719 5.050 4.320 0.018 0.000 0.258 82 K C -1.936 174.214 176.600 -0.749 0.000 0.944 82 K CA -0.286 55.680 56.287 -0.536 0.000 0.823 82 K CB 1.204 33.433 32.500 -0.450 0.000 1.113 82 K HN 0.516 nan 8.250 nan 0.000 0.431 83 F N 1.644 121.444 119.950 -0.251 0.000 2.588 83 F HA 0.264 4.802 4.527 0.017 0.000 0.314 83 F C 0.185 175.895 175.800 -0.150 0.000 1.069 83 F CA -0.884 57.021 58.000 -0.158 0.000 0.931 83 F CB 1.823 40.752 39.000 -0.117 0.000 1.260 83 F HN 0.554 nan 8.300 nan 0.000 0.465 84 E N 0.237 120.478 120.200 0.069 0.000 2.254 84 E HA 0.656 5.017 4.350 0.018 0.000 0.261 84 E C -1.467 175.147 176.600 0.023 0.000 1.051 84 E CA -0.905 55.512 56.400 0.027 0.000 0.902 84 E CB 1.904 31.600 29.700 -0.006 0.000 1.168 84 E HN 0.309 nan 8.360 nan 0.000 0.423 85 V N 1.828 121.744 119.914 0.003 0.000 2.333 85 V HA 0.036 4.166 4.120 0.018 0.000 0.274 85 V C 1.019 177.072 176.094 -0.069 0.000 1.028 85 V CA -0.160 62.109 62.300 -0.052 0.000 0.851 85 V CB 0.626 32.419 31.823 -0.049 0.000 1.000 85 V HN 0.933 nan 8.190 nan 0.000 0.456 86 E N 4.180 124.308 120.200 -0.119 0.000 2.230 86 E HA -0.034 4.327 4.350 0.018 0.000 0.192 86 E C 0.564 177.098 176.600 -0.110 0.000 0.987 86 E CA 0.412 56.743 56.400 -0.114 0.000 0.841 86 E CB 0.361 29.970 29.700 -0.152 0.000 0.783 86 E HN 0.671 nan 8.360 nan 0.000 0.481 87 N N 0.019 118.635 118.700 -0.140 0.000 2.406 87 N HA 0.186 4.936 4.740 0.018 0.000 0.283 87 N C -2.255 173.208 175.510 -0.079 0.000 1.074 87 N CA -0.618 52.385 53.050 -0.078 0.000 0.916 87 N CB 1.691 40.157 38.487 -0.036 0.000 1.639 87 N HN 0.065 nan 8.380 nan 0.000 0.485 88 L N 4.668 125.845 121.223 -0.075 0.000 2.316 88 L HA 0.664 5.014 4.340 0.018 0.000 0.280 88 L C -1.205 175.615 176.870 -0.083 0.000 1.006 88 L CA -0.359 54.391 54.840 -0.150 0.000 0.836 88 L CB 0.565 42.491 42.059 -0.221 0.000 1.221 88 L HN 0.540 nan 8.230 nan 0.000 0.418 89 I N 6.475 127.011 120.570 -0.057 0.000 2.354 89 I HA 0.343 4.524 4.170 0.018 0.000 0.286 89 I C -0.462 175.678 176.117 0.038 0.000 1.007 89 I CA -0.383 60.901 61.300 -0.028 0.000 1.167 89 I CB 1.032 38.966 38.000 -0.110 0.000 1.320 89 I HN 0.474 nan 8.210 nan 0.000 0.458 90 L N 4.598 125.853 121.223 0.054 0.000 2.358 90 L HA 0.459 4.810 4.340 0.018 0.000 0.268 90 L C 0.348 177.341 176.870 0.205 0.000 1.032 90 L CA -0.951 53.948 54.840 0.097 0.000 0.805 90 L CB 0.937 43.016 42.059 0.033 0.000 1.253 90 L HN 0.504 nan 8.230 nan 0.000 0.452 91 H N 2.025 121.140 119.070 0.075 0.000 2.690 91 H HA 0.034 4.600 4.556 0.017 0.000 0.314 91 H C 0.469 175.889 175.328 0.152 0.000 1.069 91 H CA 0.022 56.100 56.048 0.051 0.000 1.436 91 H CB 1.457 31.058 29.762 -0.269 0.000 1.462 91 H HN 0.618 nan 8.280 nan 0.000 0.511 92 K N 3.152 123.677 120.400 0.209 0.000 2.283 92 K HA -0.083 4.248 4.320 0.018 0.000 0.202 92 K C -0.067 176.720 176.600 0.311 0.000 1.048 92 K CA 1.412 57.839 56.287 0.235 0.000 0.948 92 K CB 0.380 32.982 32.500 0.170 0.000 0.742 92 K HN 0.370 nan 8.250 nan 0.000 0.458 93 D N 0.383 121.104 120.400 0.535 0.000 2.388 93 D HA -0.012 4.638 4.640 0.018 0.000 0.221 93 D C -0.589 175.815 176.300 0.174 0.000 1.133 93 D CA -0.235 53.953 54.000 0.313 0.000 0.831 93 D CB -0.143 40.828 40.800 0.283 0.000 0.962 93 D HN 0.230 nan 8.370 nan 0.000 0.502 94 Y N 2.632 123.016 120.300 0.140 0.000 2.610 94 Y HA 0.165 4.724 4.550 0.015 0.000 0.332 94 Y C 0.441 176.392 175.900 0.085 0.000 1.201 94 Y CA -0.128 58.017 58.100 0.074 0.000 1.465 94 Y CB 0.467 38.980 38.460 0.090 0.000 1.283 94 Y HN -0.084 nan 8.280 nan 0.000 0.563 95 S N 3.756 118.898 115.700 -0.931 0.000 2.643 95 S HA 0.954 5.434 4.470 0.018 0.000 0.270 95 S C -1.300 172.862 174.600 -0.731 0.000 1.166 95 S CA -0.480 57.284 58.200 -0.726 0.000 0.815 95 S CB 1.213 64.249 63.200 -0.274 0.000 1.139 95 S HN 1.386 nan 8.310 nan 0.000 0.472 96 A N 0.552 123.136 122.820 -0.394 0.000 2.533 96 A HA 0.806 5.137 4.320 0.018 0.000 0.293 96 A C 0.830 178.258 177.584 -0.260 0.000 1.228 96 A CA -0.465 51.356 52.037 -0.360 0.000 0.689 96 A CB -0.148 18.616 19.000 -0.393 0.000 1.303 96 A HN 1.663 nan 8.150 nan 0.000 0.444 97 L N -0.852 120.130 121.223 -0.402 0.000 2.501 97 L HA -0.359 3.991 4.340 0.018 0.000 0.229 97 L C 1.236 177.489 176.870 -1.028 0.000 1.143 97 L CA 2.376 56.919 54.840 -0.494 0.000 0.837 97 L CB -0.569 41.263 42.059 -0.379 0.000 0.978 97 L HN 1.146 nan 8.230 nan 0.000 0.433 98 A N -0.659 121.370 122.820 -1.317 0.000 2.310 98 A HA 0.487 4.818 4.320 0.018 0.000 0.299 98 A C -0.545 176.173 177.584 -1.444 0.000 1.147 98 A CA -0.440 50.356 52.037 -2.067 0.000 0.818 98 A CB 0.307 18.342 19.000 -1.608 0.000 1.096 98 A HN 0.469 nan 8.150 nan 0.000 0.495 99 H N 1.682 120.064 119.070 -1.147 0.000 2.458 99 H HA 0.355 4.920 4.556 0.015 0.000 0.330 99 H C -0.630 174.376 175.328 -0.538 0.000 1.111 99 H CA -0.135 55.587 56.048 -0.543 0.000 1.245 99 H CB 0.997 30.697 29.762 -0.104 0.000 1.456 99 H HN 0.706 nan 8.280 nan 0.000 0.488 100 H N 2.098 121.058 119.070 -0.184 0.000 2.492 100 H HA 0.089 4.655 4.556 0.017 0.000 0.345 100 H C 0.410 175.679 175.328 -0.099 0.000 1.136 100 H CA -0.606 55.368 56.048 -0.123 0.000 1.202 100 H CB 1.301 30.950 29.762 -0.188 0.000 1.524 100 H HN 0.666 nan 8.280 nan 0.000 0.506 101 N N 1.771 120.492 118.700 0.035 0.000 2.725 101 N HA -0.200 4.551 4.740 0.018 0.000 0.251 101 N C -0.596 174.788 175.510 -0.210 0.000 1.031 101 N CA 0.676 53.593 53.050 -0.222 0.000 0.720 101 N CB -0.894 37.277 38.487 -0.526 0.000 0.930 101 N HN 0.628 nan 8.380 nan 0.000 0.543 102 D N 1.178 121.523 120.400 -0.092 0.000 2.563 102 D HA 0.471 5.122 4.640 0.018 0.000 0.222 102 D C -0.053 176.136 176.300 -0.186 0.000 1.145 102 D CA -0.059 53.969 54.000 0.046 0.000 1.001 102 D CB -0.125 40.793 40.800 0.197 0.000 1.049 102 D HN 0.471 nan 8.370 nan 0.000 0.515 103 I N 0.952 121.334 120.570 -0.313 0.000 2.775 103 I HA 0.667 4.847 4.170 0.018 0.000 0.295 103 I C -1.877 174.107 176.117 -0.221 0.000 1.287 103 I CA -0.584 60.490 61.300 -0.376 0.000 1.029 103 I CB 1.741 39.255 38.000 -0.812 0.000 1.282 103 I HN 0.256 nan 8.210 nan 0.000 0.426 104 A N 7.226 130.041 122.820 -0.009 0.000 2.572 104 A HA 0.836 5.167 4.320 0.018 0.000 0.295 104 A C -2.097 175.578 177.584 0.152 0.000 1.072 104 A CA -0.540 51.565 52.037 0.112 0.000 0.691 104 A CB 1.847 20.853 19.000 0.010 0.000 1.291 104 A HN 0.631 nan 8.150 nan 0.000 0.404 105 L N 1.204 122.511 121.223 0.141 0.000 2.362 105 L HA 0.599 4.950 4.340 0.018 0.000 0.275 105 L C -1.444 175.492 176.870 0.109 0.000 0.998 105 L CA -0.726 54.194 54.840 0.133 0.000 0.820 105 L CB 1.849 43.907 42.059 -0.002 0.000 1.270 105 L HN 0.582 nan 8.230 nan 0.000 0.415 106 L N 3.875 125.167 121.223 0.115 0.000 2.349 106 L HA 0.419 4.770 4.340 0.018 0.000 0.278 106 L C -0.160 176.641 176.870 -0.115 0.000 0.996 106 L CA -0.195 54.606 54.840 -0.064 0.000 0.825 106 L CB 1.615 43.552 42.059 -0.203 0.000 1.243 106 L HN 0.385 nan 8.230 nan 0.000 0.412 107 K N 4.772 124.935 120.400 -0.395 0.000 2.276 107 K HA 0.584 4.915 4.320 0.018 0.000 0.285 107 K C -0.528 175.782 176.600 -0.484 0.000 1.062 107 K CA -0.414 55.341 56.287 -0.887 0.000 0.918 107 K CB 0.626 32.435 32.500 -1.151 0.000 1.055 107 K HN 0.660 nan 8.250 nan 0.000 0.477 108 I N 0.808 121.103 120.570 -0.458 0.000 2.525 108 I HA 0.620 4.801 4.170 0.018 0.000 0.301 108 I C -0.557 175.470 176.117 -0.150 0.000 0.992 108 I CA -1.011 60.118 61.300 -0.284 0.000 1.162 108 I CB 1.820 39.535 38.000 -0.476 0.000 1.332 108 I HN 0.597 nan 8.210 nan 0.000 0.458 109 R N 3.547 124.093 120.500 0.077 0.000 2.739 109 R HA 0.502 4.853 4.340 0.018 0.000 0.271 109 R C -0.781 175.651 176.300 0.219 0.000 1.010 109 R CA -0.809 55.377 56.100 0.142 0.000 0.897 109 R CB 1.884 32.183 30.300 -0.001 0.000 1.236 109 R HN 0.823 nan 8.270 nan 0.000 0.466 110 R N 0.448 120.963 120.500 0.026 0.000 2.305 110 R HA -0.253 4.098 4.340 0.018 0.000 0.303 110 R C -0.111 176.278 176.300 0.149 0.000 0.969 110 R CA 0.978 57.113 56.100 0.059 0.000 1.020 110 R CB -0.523 29.808 30.300 0.051 0.000 0.784 110 R HN 0.573 nan 8.270 nan 0.000 0.428 111 c N 0.522 119.186 118.600 0.107 0.000 2.590 111 c HA 0.547 5.127 4.570 0.018 0.000 0.354 111 c C 1.172 175.380 174.090 0.197 0.000 1.622 111 c CA -0.340 56.042 56.329 0.089 0.000 2.050 111 c CB 0.475 42.958 42.510 -0.045 0.000 1.960 111 c HN 0.857 nan 8.230 nan 0.000 0.550 112 A N 0.216 123.055 122.820 0.031 0.000 2.425 112 A HA 0.429 4.760 4.320 0.018 0.000 0.242 112 A C -0.347 177.312 177.584 0.125 0.000 1.077 112 A CA 0.233 52.345 52.037 0.124 0.000 0.781 112 A CB 0.031 19.002 19.000 -0.049 0.000 1.020 112 A HN 0.846 nan 8.150 nan 0.000 0.494 113 Q N 1.337 121.228 119.800 0.152 0.000 2.356 113 Q HA 0.438 4.788 4.340 0.018 0.000 0.270 113 Q C -2.593 173.465 176.000 0.096 0.000 1.058 113 Q CA -2.000 53.865 55.803 0.103 0.000 0.802 113 Q CB 2.287 31.079 28.738 0.090 0.000 1.303 113 Q HN 0.615 nan 8.270 nan 0.000 0.444 114 P HA 0.020 nan 4.420 nan 0.000 0.268 114 P C -0.789 176.552 177.300 0.067 0.000 1.205 114 P CA 0.202 63.348 63.100 0.077 0.000 0.771 114 P CB 1.031 32.772 31.700 0.069 0.000 0.858 115 S N 1.402 117.141 115.700 0.065 0.000 2.724 115 S HA 0.361 4.841 4.470 0.018 0.000 0.278 115 S C 0.854 175.480 174.600 0.043 0.000 1.190 115 S CA -1.006 57.225 58.200 0.052 0.000 0.860 115 S CB 1.196 64.428 63.200 0.054 0.000 1.206 115 S HN 0.305 nan 8.310 nan 0.000 0.507 116 R N 0.431 120.949 120.500 0.030 0.000 2.189 116 R HA 0.021 4.372 4.340 0.018 0.000 0.223 116 R C 1.496 177.796 176.300 0.001 0.000 1.092 116 R CA 1.709 57.818 56.100 0.016 0.000 0.989 116 R CB -0.545 29.762 30.300 0.011 0.000 0.876 116 R HN 0.882 nan 8.270 nan 0.000 0.457 117 T N -2.893 111.670 114.554 0.015 0.000 3.010 117 T HA 0.329 4.690 4.350 0.018 0.000 0.257 117 T C 0.668 175.385 174.700 0.029 0.000 1.020 117 T CA -0.142 61.964 62.100 0.010 0.000 0.938 117 T CB 0.344 69.232 68.868 0.034 0.000 1.049 117 T HN -0.071 nan 8.240 nan 0.000 0.522 118 I N 1.506 122.108 120.570 0.052 0.000 2.468 118 I HA 0.604 4.785 4.170 0.018 0.000 0.285 118 I C -1.124 175.053 176.117 0.098 0.000 1.039 118 I CA -0.801 60.551 61.300 0.086 0.000 1.074 118 I CB 2.107 40.180 38.000 0.122 0.000 1.228 118 I HN 0.050 nan 8.210 nan 0.000 0.436 119 Q N 4.218 124.099 119.800 0.134 0.000 2.418 119 Q HA 0.503 4.854 4.340 0.018 0.000 0.282 119 Q C -0.806 175.378 176.000 0.307 0.000 1.044 119 Q CA -0.647 55.279 55.803 0.205 0.000 0.813 119 Q CB 2.162 31.040 28.738 0.234 0.000 1.428 119 Q HN 0.706 nan 8.270 nan 0.000 0.402 120 T N 0.118 114.826 114.554 0.255 0.000 2.899 120 T HA 0.628 4.989 4.350 0.018 0.000 0.284 120 T C -0.092 174.734 174.700 0.210 0.000 1.004 120 T CA -0.627 61.603 62.100 0.218 0.000 1.043 120 T CB 0.722 69.659 68.868 0.116 0.000 1.013 120 T HN 0.547 nan 8.240 nan 0.000 0.518 121 I N 0.726 121.317 120.570 0.035 0.000 2.498 121 I HA 0.448 4.629 4.170 0.018 0.000 0.301 121 I C -0.274 175.727 176.117 -0.193 0.000 0.984 121 I CA -0.969 60.134 61.300 -0.329 0.000 1.204 121 I CB 0.996 38.597 38.000 -0.665 0.000 1.362 121 I HN 0.936 nan 8.210 nan 0.000 0.471 122 C N 6.833 126.000 119.300 -0.222 0.000 2.601 122 C HA 0.386 4.856 4.460 0.018 0.000 0.409 122 C C 0.443 175.366 174.990 -0.112 0.000 1.293 122 C CA -0.912 58.032 59.018 -0.123 0.000 2.101 122 C CB -0.708 26.968 27.740 -0.106 0.000 2.639 122 C HN 0.562 nan 8.230 nan 0.000 0.592 123 L N 5.393 126.578 121.223 -0.064 0.000 2.417 123 L HA 0.326 4.677 4.340 0.018 0.000 0.268 123 L C -1.481 175.363 176.870 -0.043 0.000 1.158 123 L CA -1.086 53.727 54.840 -0.045 0.000 0.819 123 L CB 0.428 42.473 42.059 -0.023 0.000 1.112 123 L HN 0.504 nan 8.230 nan 0.000 0.458 124 P HA 0.114 nan 4.420 nan 0.000 0.274 124 P C -0.970 176.314 177.300 -0.027 0.000 1.256 124 P CA -0.490 62.593 63.100 -0.029 0.000 0.795 124 P CB 0.966 32.654 31.700 -0.019 0.000 1.038 125 S N 0.120 115.805 115.700 -0.024 0.000 2.651 125 S HA 0.508 4.989 4.470 0.018 0.000 0.291 125 S C 0.290 174.859 174.600 -0.052 0.000 1.141 125 S CA -0.876 57.308 58.200 -0.026 0.000 1.027 125 S CB 0.541 63.739 63.200 -0.003 0.000 1.043 125 S HN 0.375 nan 8.310 nan 0.000 0.530 126 M N 2.764 122.306 119.600 -0.097 0.000 2.284 126 M HA 0.157 4.647 4.480 0.018 0.000 0.351 126 M C -1.014 175.194 176.300 -0.153 0.000 1.443 126 M CA 0.913 56.040 55.300 -0.287 0.000 1.031 126 M CB -1.095 31.295 32.600 -0.348 0.000 1.893 126 M HN 0.742 nan 8.290 nan 0.000 0.456 127 Y N 1.469 121.773 120.300 0.007 0.000 4.272 127 Y HA -0.289 4.272 4.550 0.018 0.000 0.232 127 Y C 0.924 176.828 175.900 0.007 0.000 1.149 127 Y CA 0.813 58.918 58.100 0.009 0.000 1.961 127 Y CB -2.786 35.676 38.460 0.004 0.000 1.611 127 Y HN 0.891 nan 8.280 nan 0.000 0.682 128 N N -0.946 117.806 118.700 0.087 0.000 2.171 128 N HA 0.052 4.802 4.740 0.018 0.000 0.212 128 N C -0.319 175.212 175.510 0.034 0.000 1.184 128 N CA 0.177 53.261 53.050 0.056 0.000 0.888 128 N CB 0.334 38.838 38.487 0.029 0.000 1.038 128 N HN 0.170 nan 8.380 nan 0.000 0.517 129 D N 2.594 123.018 120.400 0.039 0.000 2.443 129 D HA 0.128 4.778 4.640 0.018 0.000 0.234 129 D C -1.933 174.379 176.300 0.020 0.000 1.172 129 D CA -0.273 53.743 54.000 0.027 0.000 0.878 129 D CB 0.228 41.054 40.800 0.043 0.000 1.204 129 D HN 0.238 nan 8.370 nan 0.000 0.453 130 P HA 0.040 nan 4.420 nan 0.000 0.270 130 P C 0.059 177.355 177.300 -0.007 0.000 1.223 130 P CA -0.304 62.787 63.100 -0.015 0.000 0.785 130 P CB 0.522 32.205 31.700 -0.029 0.000 0.923 131 Q N 0.991 120.760 119.800 -0.053 0.000 2.394 131 Q HA 0.161 4.512 4.340 0.018 0.000 0.248 131 Q C 0.028 175.966 176.000 -0.104 0.000 0.992 131 Q CA -0.256 55.485 55.803 -0.103 0.000 0.888 131 Q CB 0.221 28.814 28.738 -0.241 0.000 1.257 131 Q HN 0.415 nan 8.270 nan 0.000 0.462 132 F N -0.908 119.040 119.950 -0.003 0.000 2.589 132 F HA 0.330 4.868 4.527 0.018 0.000 0.352 132 F C 1.298 177.087 175.800 -0.019 0.000 1.168 132 F CA 0.377 58.371 58.000 -0.009 0.000 1.353 132 F CB 0.067 39.065 39.000 -0.004 0.000 1.116 132 F HN 0.706 nan 8.300 nan 0.000 0.608 133 G N 1.146 110.020 108.800 0.123 0.000 2.241 133 G HA2 -0.268 3.702 3.960 0.018 0.000 0.244 133 G HA3 -0.268 3.702 3.960 0.018 0.000 0.244 133 G C 0.292 175.161 174.900 -0.050 0.000 0.998 133 G CA 0.023 45.129 45.100 0.011 0.000 0.621 133 G HN 0.976 nan 8.290 nan 0.000 0.519 134 T N 2.271 116.787 114.554 -0.063 0.000 2.928 134 T HA 0.457 4.818 4.350 0.018 0.000 0.305 134 T C 0.647 175.317 174.700 -0.049 0.000 1.035 134 T CA 0.803 62.865 62.100 -0.063 0.000 1.145 134 T CB 1.244 70.076 68.868 -0.061 0.000 0.963 134 T HN 0.325 nan 8.240 nan 0.000 0.545 135 S N 2.099 117.769 115.700 -0.050 0.000 2.513 135 S HA 0.439 4.920 4.470 0.018 0.000 0.276 135 S C 0.020 174.591 174.600 -0.049 0.000 1.254 135 S CA -0.796 57.375 58.200 -0.048 0.000 1.053 135 S CB 0.095 63.270 63.200 -0.041 0.000 0.958 135 S HN 0.792 nan 8.310 nan 0.000 0.491 136 c N 2.334 120.899 118.600 -0.059 0.000 2.971 136 c HA 0.555 5.135 4.570 0.018 0.000 0.310 136 c C -0.021 174.039 174.090 -0.050 0.000 1.285 136 c CA -1.088 55.204 56.329 -0.062 0.000 1.593 136 c CB 1.381 43.831 42.510 -0.101 0.000 2.076 136 c HN 0.811 nan 8.230 nan 0.000 0.472 137 E N 1.156 121.344 120.200 -0.021 0.000 2.231 137 E HA 0.714 5.075 4.350 0.018 0.000 0.277 137 E C -0.785 175.822 176.600 0.012 0.000 0.999 137 E CA -0.248 56.156 56.400 0.006 0.000 0.827 137 E CB 1.410 31.143 29.700 0.056 0.000 1.101 137 E HN 0.626 nan 8.360 nan 0.000 0.393 138 I N -1.696 118.884 120.570 0.015 0.000 2.785 138 I HA 0.682 4.862 4.170 0.018 0.000 0.302 138 I C -0.681 175.443 176.117 0.011 0.000 1.069 138 I CA -0.674 60.657 61.300 0.052 0.000 1.045 138 I CB 2.505 40.560 38.000 0.092 0.000 1.236 138 I HN 0.260 nan 8.210 nan 0.000 0.429 139 T N 2.088 116.646 114.554 0.006 0.000 2.923 139 T HA 0.855 5.215 4.350 0.018 0.000 0.311 139 T C -0.301 174.243 174.700 -0.260 0.000 1.183 139 T CA -0.581 61.407 62.100 -0.187 0.000 1.020 139 T CB 1.902 70.617 68.868 -0.254 0.000 1.165 139 T HN 1.329 nan 8.240 nan 0.000 0.482 140 G N 0.200 108.706 108.800 -0.489 0.000 2.315 140 G HA2 0.432 4.403 3.960 0.018 0.000 0.294 140 G HA3 0.432 4.403 3.960 0.018 0.000 0.294 140 G C -1.415 173.199 174.900 -0.478 0.000 1.300 140 G CA -0.742 44.108 45.100 -0.416 0.000 0.843 140 G HN 0.502 nan 8.290 nan 0.000 0.527 141 F N 1.675 121.538 119.950 -0.145 0.000 2.647 141 F HA 0.423 4.961 4.527 0.018 0.000 0.300 141 F C 1.745 177.399 175.800 -0.242 0.000 1.106 141 F CA 0.085 57.918 58.000 -0.278 0.000 1.313 141 F CB 0.767 39.360 39.000 -0.678 0.000 1.007 141 F HN 0.644 nan 8.300 nan 0.000 0.536 142 G N 0.349 109.175 108.800 0.044 0.000 2.684 142 G HA2 0.112 4.083 3.960 0.018 0.000 0.255 142 G HA3 0.112 4.083 3.960 0.018 0.000 0.255 142 G C 0.151 175.204 174.900 0.255 0.000 1.219 142 G CA -0.651 44.534 45.100 0.142 0.000 0.901 142 G HN -0.122 nan 8.290 nan 0.000 0.548 143 K N 0.115 120.718 120.400 0.338 0.000 2.518 143 K HA 0.003 4.334 4.320 0.018 0.000 0.276 143 K C 1.163 177.835 176.600 0.120 0.000 0.974 143 K CA 0.288 56.712 56.287 0.228 0.000 0.986 143 K CB 0.898 33.501 32.500 0.171 0.000 0.901 143 K HN 0.663 nan 8.250 nan 0.000 0.497 144 E N 0.898 121.145 120.200 0.079 0.000 2.400 144 E HA -0.066 4.295 4.350 0.018 0.000 0.195 144 E C -0.064 176.549 176.600 0.021 0.000 1.012 144 E CA 0.276 56.691 56.400 0.025 0.000 0.875 144 E CB 0.210 29.918 29.700 0.013 0.000 0.859 144 E HN 0.667 nan 8.360 nan 0.000 0.498 145 N N -2.488 116.233 118.700 0.036 0.000 3.261 145 N HA 0.063 4.813 4.740 0.018 0.000 0.248 145 N C -0.151 175.385 175.510 0.043 0.000 1.498 145 N CA -0.546 52.525 53.050 0.034 0.000 0.884 145 N CB 0.581 39.082 38.487 0.023 0.000 1.428 145 N HN -0.314 nan 8.380 nan 0.000 0.517 146 S N -1.329 114.395 115.700 0.041 0.000 2.489 146 S HA -0.029 4.451 4.470 0.018 0.000 0.228 146 S C 1.151 175.780 174.600 0.048 0.000 0.995 146 S CA 1.342 59.569 58.200 0.045 0.000 0.934 146 S CB -0.586 62.637 63.200 0.038 0.000 0.771 146 S HN 0.824 nan 8.310 nan 0.000 0.522 147 T N -1.626 112.956 114.554 0.046 0.000 2.990 147 T HA 0.154 4.515 4.350 0.018 0.000 0.249 147 T C 0.132 174.878 174.700 0.076 0.000 1.039 147 T CA -0.330 61.807 62.100 0.062 0.000 1.036 147 T CB -0.136 68.766 68.868 0.057 0.000 0.994 147 T HN -0.031 nan 8.240 nan 0.000 0.489 148 D N 2.274 122.690 120.400 0.026 0.000 2.472 148 D HA 0.097 4.747 4.640 0.018 0.000 0.237 148 D C 0.450 176.736 176.300 -0.023 0.000 1.141 148 D CA 0.056 54.021 54.000 -0.058 0.000 0.875 148 D CB 0.554 41.308 40.800 -0.078 0.000 1.192 148 D HN 0.621 nan 8.370 nan 0.000 0.450 149 Y N 0.244 120.526 120.300 -0.030 0.000 2.467 149 Y HA 0.428 4.989 4.550 0.019 0.000 0.250 149 Y C -0.332 175.495 175.900 -0.121 0.000 1.155 149 Y CA -0.702 57.359 58.100 -0.065 0.000 1.249 149 Y CB 0.285 38.720 38.460 -0.042 0.000 1.146 149 Y HN 0.062 nan 8.280 nan 0.000 0.524 150 L N 0.384 121.385 121.223 -0.371 0.000 2.341 150 L HA 0.441 4.792 4.340 0.018 0.000 0.267 150 L C -0.822 175.934 176.870 -0.191 0.000 1.009 150 L CA -1.616 53.057 54.840 -0.278 0.000 0.819 150 L CB 1.064 42.964 42.059 -0.265 0.000 1.323 150 L HN 0.010 nan 8.230 nan 0.000 0.425 151 Y N 2.285 122.588 120.300 0.005 0.000 2.326 151 Y HA 0.333 4.894 4.550 0.018 0.000 0.333 151 Y C -1.666 174.256 175.900 0.036 0.000 1.240 151 Y CA -2.252 55.865 58.100 0.029 0.000 1.365 151 Y CB -0.456 38.010 38.460 0.011 0.000 1.289 151 Y HN 0.409 nan 8.280 nan 0.000 0.548 152 P HA -0.019 nan 4.420 nan 0.000 0.269 152 P C 0.236 177.678 177.300 0.237 0.000 1.209 152 P CA -0.040 63.218 63.100 0.262 0.000 0.776 152 P CB 1.107 33.033 31.700 0.377 0.000 0.876 153 E N 0.314 120.590 120.200 0.127 0.000 2.274 153 E HA -0.091 4.270 4.350 0.018 0.000 0.194 153 E C 0.708 177.397 176.600 0.148 0.000 0.996 153 E CA 0.942 57.383 56.400 0.069 0.000 0.840 153 E CB 0.349 30.034 29.700 -0.025 0.000 0.772 153 E HN 0.546 nan 8.360 nan 0.000 0.491 154 Q N 0.282 120.172 119.800 0.150 0.000 2.345 154 Q HA 0.296 4.647 4.340 0.018 0.000 0.268 154 Q C -0.883 175.229 176.000 0.187 0.000 1.054 154 Q CA -0.866 55.027 55.803 0.150 0.000 0.835 154 Q CB 1.505 30.138 28.738 -0.176 0.000 1.339 154 Q HN 0.007 nan 8.270 nan 0.000 0.447 155 L N 2.874 124.020 121.223 -0.129 0.000 2.514 155 L HA 0.138 4.488 4.340 0.018 0.000 0.280 155 L C -0.970 175.738 176.870 -0.271 0.000 1.223 155 L CA 1.230 55.664 54.840 -0.678 0.000 0.864 155 L CB 0.306 41.936 42.059 -0.714 0.000 1.118 155 L HN 0.577 nan 8.230 nan 0.000 0.494 156 K N 6.096 126.268 120.400 -0.380 0.000 2.340 156 K HA 0.716 5.046 4.320 0.018 0.000 0.244 156 K C -0.888 175.540 176.600 -0.286 0.000 0.973 156 K CA -0.790 55.330 56.287 -0.278 0.000 0.828 156 K CB 2.093 34.410 32.500 -0.305 0.000 1.226 156 K HN 0.747 nan 8.250 nan 0.000 0.437 157 M N -1.216 118.258 119.600 -0.210 0.000 2.575 157 M HA 0.605 5.096 4.480 0.018 0.000 0.284 157 M C -0.822 175.409 176.300 -0.115 0.000 1.253 157 M CA -0.633 54.575 55.300 -0.155 0.000 0.861 157 M CB 2.451 34.974 32.600 -0.128 0.000 1.733 157 M HN 0.531 nan 8.290 nan 0.000 0.462 158 T N 0.214 114.723 114.554 -0.075 0.000 2.731 158 T HA 0.730 5.091 4.350 0.018 0.000 0.300 158 T C -1.880 172.798 174.700 -0.036 0.000 1.283 158 T CA -0.492 61.573 62.100 -0.058 0.000 1.005 158 T CB 2.131 70.966 68.868 -0.055 0.000 1.420 158 T HN 0.651 nan 8.240 nan 0.000 0.503 159 V N 2.507 122.400 119.914 -0.036 0.000 2.555 159 V HA 0.790 4.921 4.120 0.018 0.000 0.302 159 V C -0.055 176.015 176.094 -0.040 0.000 1.038 159 V CA -0.517 61.762 62.300 -0.035 0.000 0.887 159 V CB 1.321 33.122 31.823 -0.036 0.000 0.991 159 V HN 0.852 nan 8.190 nan 0.000 0.434 160 V N 1.946 121.832 119.914 -0.047 0.000 3.141 160 V HA 0.732 4.863 4.120 0.018 0.000 0.312 160 V C -0.773 175.281 176.094 -0.066 0.000 1.157 160 V CA -1.118 61.150 62.300 -0.053 0.000 1.041 160 V CB 2.275 34.084 31.823 -0.025 0.000 1.071 160 V HN 0.760 nan 8.190 nan 0.000 0.441 161 K N 1.754 122.113 120.400 -0.068 0.000 2.207 161 K HA 0.643 4.974 4.320 0.018 0.000 0.255 161 K C -1.016 175.570 176.600 -0.023 0.000 0.941 161 K CA -0.749 55.507 56.287 -0.050 0.000 0.825 161 K CB 2.255 34.725 32.500 -0.050 0.000 1.119 161 K HN 0.612 nan 8.250 nan 0.000 0.430 162 L N 3.825 125.046 121.223 -0.003 0.000 2.453 162 L HA 0.219 4.569 4.340 0.018 0.000 0.272 162 L C 0.174 177.106 176.870 0.103 0.000 1.182 162 L CA 0.118 54.982 54.840 0.039 0.000 0.858 162 L CB 0.031 42.117 42.059 0.045 0.000 1.120 162 L HN 0.421 nan 8.230 nan 0.000 0.474 163 I N 1.723 122.353 120.570 0.100 0.000 2.441 163 I HA 0.196 4.377 4.170 0.018 0.000 0.295 163 I C 0.493 176.641 176.117 0.053 0.000 0.994 163 I CA -0.492 60.853 61.300 0.074 0.000 1.144 163 I CB 2.124 40.165 38.000 0.070 0.000 1.314 163 I HN 0.683 nan 8.210 nan 0.000 0.445 164 S N 4.163 119.820 115.700 -0.072 0.000 2.573 164 S HA -0.009 4.471 4.470 0.018 0.000 0.277 164 S C 1.199 175.782 174.600 -0.028 0.000 1.346 164 S CA -0.097 58.049 58.200 -0.090 0.000 1.034 164 S CB 0.618 63.585 63.200 -0.387 0.000 0.879 164 S HN 0.793 nan 8.310 nan 0.000 0.528 165 H N 2.786 121.834 119.070 -0.036 0.000 2.353 165 H HA -0.103 4.464 4.556 0.017 0.000 0.300 165 H C 1.809 177.109 175.328 -0.047 0.000 1.090 165 H CA 1.973 58.015 56.048 -0.011 0.000 1.327 165 H CB 0.024 29.796 29.762 0.017 0.000 1.383 165 H HN 0.654 nan 8.280 nan 0.000 0.508 166 R N 0.847 121.269 120.500 -0.130 0.000 2.091 166 R HA -0.146 4.205 4.340 0.018 0.000 0.238 166 R C 2.468 178.611 176.300 -0.260 0.000 1.136 166 R CA 1.629 57.614 56.100 -0.191 0.000 0.959 166 R CB -0.507 29.720 30.300 -0.123 0.000 0.856 166 R HN 0.568 nan 8.270 nan 0.000 0.437 167 E N -0.431 119.592 120.200 -0.295 0.000 2.047 167 E HA -0.173 4.188 4.350 0.018 0.000 0.191 167 E C 1.593 177.878 176.600 -0.525 0.000 0.987 167 E CA 1.275 57.424 56.400 -0.419 0.000 0.799 167 E CB -0.185 29.255 29.700 -0.435 0.000 0.752 167 E HN 0.340 nan 8.360 nan 0.000 0.449 168 c N 1.487 119.892 118.600 -0.325 0.000 2.432 168 c HA -0.061 4.519 4.570 0.018 0.000 0.282 168 c C 1.194 175.269 174.090 -0.023 0.000 1.388 168 c CA 0.810 57.069 56.329 -0.118 0.000 1.777 168 c CB -1.051 41.510 42.510 0.086 0.000 1.882 168 c HN 0.471 nan 8.230 nan 0.000 0.520 169 Q N -0.752 118.934 119.800 -0.190 0.000 3.181 169 Q HA 0.196 4.546 4.340 0.018 0.000 0.293 169 Q C 0.761 176.729 176.000 -0.054 0.000 1.406 169 Q CA -0.050 55.677 55.803 -0.126 0.000 1.026 169 Q CB -0.731 27.811 28.738 -0.326 0.000 1.630 169 Q HN 0.530 nan 8.270 nan 0.000 0.553 170 H N -0.168 118.939 119.070 0.061 0.000 2.655 170 H HA -0.320 4.246 4.556 0.018 0.000 0.273 170 H C -0.108 175.156 175.328 -0.108 0.000 1.019 170 H CA 2.151 58.191 56.048 -0.013 0.000 0.968 170 H CB -0.421 29.334 29.762 -0.011 0.000 1.280 170 H HN 0.630 nan 8.280 nan 0.000 0.472 171 Y N -1.362 118.897 120.300 -0.069 0.000 2.762 171 Y HA -0.002 4.559 4.550 0.018 0.000 0.218 171 Y C 1.807 177.521 175.900 -0.309 0.000 0.960 171 Y CA 0.777 58.721 58.100 -0.259 0.000 1.070 171 Y CB -0.473 37.889 38.460 -0.163 0.000 1.045 171 Y HN -0.069 nan 8.280 nan 0.000 0.466 172 Y N -0.414 120.035 120.300 0.248 0.000 2.453 172 Y HA 0.374 4.934 4.550 0.018 0.000 0.247 172 Y C 1.247 177.226 175.900 0.132 0.000 1.124 172 Y CA -0.144 58.074 58.100 0.197 0.000 1.243 172 Y CB 0.339 38.971 38.460 0.286 0.000 1.213 172 Y HN 0.502 nan 8.280 nan 0.000 0.523 173 G N 1.063 109.988 108.800 0.210 0.000 2.574 173 G HA2 -0.383 3.588 3.960 0.018 0.000 0.286 173 G HA3 -0.383 3.588 3.960 0.018 0.000 0.286 173 G C 1.268 176.239 174.900 0.120 0.000 1.212 173 G CA 0.799 45.967 45.100 0.113 0.000 0.979 173 G HN 0.615 nan 8.290 nan 0.000 0.557 174 S N 0.180 115.936 115.700 0.092 0.000 2.603 174 S HA 0.182 4.663 4.470 0.018 0.000 0.220 174 S C 1.557 176.229 174.600 0.120 0.000 0.967 174 S CA 1.356 59.612 58.200 0.094 0.000 0.920 174 S CB 0.370 63.604 63.200 0.057 0.000 0.773 174 S HN 0.561 nan 8.310 nan 0.000 0.529 175 E N 1.654 121.936 120.200 0.136 0.000 2.150 175 E HA -0.009 4.352 4.350 0.018 0.000 0.193 175 E C 1.018 177.726 176.600 0.179 0.000 0.985 175 E CA 0.792 57.247 56.400 0.090 0.000 0.814 175 E CB -0.219 29.506 29.700 0.041 0.000 0.752 175 E HN 0.698 nan 8.360 nan 0.000 0.466 176 V N 0.601 120.692 119.914 0.295 0.000 2.465 176 V HA 0.425 4.556 4.120 0.018 0.000 0.279 176 V C 0.335 176.627 176.094 0.330 0.000 1.045 176 V CA -0.550 61.954 62.300 0.339 0.000 0.938 176 V CB 1.151 33.169 31.823 0.326 0.000 0.986 176 V HN 0.070 nan 8.190 nan 0.000 0.467 177 T N 0.355 115.080 114.554 0.286 0.000 2.919 177 T HA 0.433 4.793 4.350 0.018 0.000 0.282 177 T C 1.124 175.844 174.700 0.033 0.000 1.020 177 T CA 0.141 62.364 62.100 0.205 0.000 0.994 177 T CB 1.321 70.265 68.868 0.126 0.000 1.180 177 T HN 1.037 nan 8.240 nan 0.000 0.566 178 T N -2.099 112.328 114.554 -0.210 0.000 3.113 178 T HA 0.010 4.371 4.350 0.018 0.000 0.263 178 T C 1.249 175.811 174.700 -0.230 0.000 1.143 178 T CA 0.617 62.483 62.100 -0.390 0.000 1.090 178 T CB -0.562 68.086 68.868 -0.366 0.000 0.922 178 T HN 0.853 nan 8.240 nan 0.000 0.521 179 K N 0.424 120.698 120.400 -0.210 0.000 2.417 179 K HA 0.332 4.663 4.320 0.018 0.000 0.196 179 K C 0.391 177.021 176.600 0.051 0.000 1.023 179 K CA -0.110 56.036 56.287 -0.236 0.000 1.122 179 K CB -0.079 32.174 32.500 -0.412 0.000 0.850 179 K HN 0.358 nan 8.250 nan 0.000 0.521 180 M N 2.069 121.712 119.600 0.071 0.000 2.602 180 M HA 0.464 4.954 4.480 0.018 0.000 0.312 180 M C -0.882 175.497 176.300 0.131 0.000 1.181 180 M CA -1.295 54.084 55.300 0.132 0.000 0.910 180 M CB 2.319 35.013 32.600 0.157 0.000 1.723 180 M HN 0.075 nan 8.290 nan 0.000 0.459 181 L N -0.915 120.397 121.223 0.149 0.000 2.370 181 L HA 0.866 5.217 4.340 0.018 0.000 0.266 181 L C -1.444 175.546 176.870 0.200 0.000 1.002 181 L CA -0.715 54.220 54.840 0.159 0.000 0.818 181 L CB 1.963 44.098 42.059 0.126 0.000 1.325 181 L HN 0.684 nan 8.230 nan 0.000 0.418 182 c N 2.179 120.889 118.600 0.184 0.000 2.391 182 c HA 0.986 5.566 4.570 0.018 0.000 0.339 182 c C 0.505 174.716 174.090 0.202 0.000 1.205 182 c CA -0.105 56.354 56.329 0.218 0.000 1.937 182 c CB 0.945 43.581 42.510 0.210 0.000 2.341 182 c HN 1.043 nan 8.230 nan 0.000 0.516 183 A N 1.371 124.349 122.820 0.265 0.000 2.549 183 A HA 0.998 5.329 4.320 0.018 0.000 0.297 183 A C -0.541 177.145 177.584 0.169 0.000 1.061 183 A CA 0.324 52.443 52.037 0.137 0.000 0.690 183 A CB 1.340 20.314 19.000 -0.043 0.000 1.287 183 A HN 1.688 nan 8.150 nan 0.000 0.402 184 A N 0.026 122.866 122.820 0.034 0.000 5.450 184 A HA 0.593 4.924 4.320 0.018 0.000 0.198 184 A C 0.143 177.609 177.584 -0.196 0.000 0.883 184 A CA 0.324 52.333 52.037 -0.047 0.000 0.784 184 A CB -0.675 18.249 19.000 -0.127 0.000 2.043 184 A HN 1.181 nan 8.150 nan 0.000 0.994 185 Q N -1.257 118.345 119.800 -0.330 0.000 2.315 185 Q HA -0.284 4.066 4.340 0.018 0.000 0.214 185 Q C -0.497 175.514 176.000 0.018 0.000 1.003 185 Q CA 2.276 58.002 55.803 -0.127 0.000 1.022 185 Q CB -1.369 27.348 28.738 -0.035 0.000 1.108 185 Q HN 0.675 nan 8.270 nan 0.000 0.481 186 W N -2.890 118.411 121.300 0.001 0.000 5.121 186 W HA -0.312 4.359 4.660 0.018 0.000 0.372 186 W C 0.740 177.256 176.519 -0.005 0.000 1.394 186 W CA 0.488 57.830 57.345 -0.005 0.000 0.885 186 W CB -1.281 28.165 29.460 -0.022 0.000 2.520 186 W HN 0.062 nan 8.180 nan 0.000 1.455 187 K N -1.106 119.362 120.400 0.114 0.000 2.367 187 K HA 0.221 4.552 4.320 0.018 0.000 0.195 187 K C 0.863 177.493 176.600 0.050 0.000 1.060 187 K CA 0.785 57.118 56.287 0.077 0.000 1.022 187 K CB 1.046 33.567 32.500 0.036 0.000 0.894 187 K HN 0.095 nan 8.250 nan 0.000 0.540 188 T N 0.301 114.880 114.554 0.042 0.000 2.903 188 T HA 0.499 4.860 4.350 0.018 0.000 0.299 188 T C -2.052 172.682 174.700 0.057 0.000 1.093 188 T CA -0.483 61.633 62.100 0.027 0.000 1.002 188 T CB 1.678 70.540 68.868 -0.010 0.000 1.127 188 T HN 0.031 nan 8.240 nan 0.000 0.488 189 D N 0.370 120.808 120.400 0.063 0.000 2.798 189 D HA 0.331 4.982 4.640 0.018 0.000 0.265 189 D C -0.657 175.699 176.300 0.093 0.000 1.223 189 D CA -0.223 53.839 54.000 0.103 0.000 0.743 189 D CB 1.464 42.343 40.800 0.133 0.000 1.276 189 D HN 0.618 nan 8.370 nan 0.000 0.421 190 S N -0.210 115.565 115.700 0.125 0.000 2.614 190 S HA 0.708 5.189 4.470 0.018 0.000 0.265 190 S C 0.193 174.846 174.600 0.088 0.000 1.303 190 S CA -0.433 57.831 58.200 0.107 0.000 1.000 190 S CB 1.364 64.640 63.200 0.127 0.000 0.935 190 S HN 0.694 nan 8.310 nan 0.000 0.551 191 c N 0.169 118.827 118.600 0.096 0.000 3.292 191 c HA 0.452 5.032 4.570 0.018 0.000 0.369 191 c C -0.895 173.283 174.090 0.147 0.000 1.664 191 c CA -0.546 55.850 56.329 0.112 0.000 1.204 191 c CB 1.330 43.906 42.510 0.110 0.000 1.978 191 c HN 0.999 nan 8.230 nan 0.000 0.435 192 Q N 0.527 120.431 119.800 0.173 0.000 2.262 192 Q HA 0.343 4.694 4.340 0.018 0.000 0.298 192 Q C 0.978 177.169 176.000 0.319 0.000 1.083 192 Q CA 1.871 57.810 55.803 0.225 0.000 0.962 192 Q CB 0.296 29.163 28.738 0.216 0.000 1.104 192 Q HN 1.660 nan 8.270 nan 0.000 0.376 193 G N 4.606 113.570 108.800 0.273 0.000 2.232 193 G HA2 -0.200 3.771 3.960 0.018 0.000 0.226 193 G HA3 -0.200 3.771 3.960 0.018 0.000 0.226 193 G C 0.410 175.408 174.900 0.163 0.000 0.996 193 G CA 0.220 45.431 45.100 0.185 0.000 0.626 193 G HN 0.676 nan 8.290 nan 0.000 0.509 194 D N 1.120 121.617 120.400 0.162 0.000 2.348 194 D HA 0.197 4.847 4.640 0.018 0.000 0.211 194 D C 1.352 177.741 176.300 0.149 0.000 0.998 194 D CA 0.679 54.779 54.000 0.167 0.000 0.873 194 D CB 0.140 41.020 40.800 0.133 0.000 0.925 194 D HN 0.364 nan 8.370 nan 0.000 0.524 195 S N -0.490 115.273 115.700 0.105 0.000 2.558 195 S HA 0.276 4.757 4.470 0.018 0.000 0.291 195 S C 1.591 176.173 174.600 -0.030 0.000 1.306 195 S CA 0.846 59.077 58.200 0.051 0.000 1.056 195 S CB 0.964 64.198 63.200 0.058 0.000 0.836 195 S HN 0.479 nan 8.310 nan 0.000 0.504 196 G N 1.990 110.776 108.800 -0.024 0.000 2.268 196 G HA2 -0.188 3.783 3.960 0.018 0.000 0.240 196 G HA3 -0.188 3.783 3.960 0.018 0.000 0.240 196 G C 0.430 175.375 174.900 0.075 0.000 1.010 196 G CA -0.023 45.058 45.100 -0.032 0.000 0.618 196 G HN 1.133 nan 8.290 nan 0.000 0.516 197 G N 0.971 109.872 108.800 0.168 0.000 2.616 197 G HA2 0.604 4.575 3.960 0.018 0.000 0.268 197 G HA3 0.604 4.575 3.960 0.018 0.000 0.268 197 G C -2.099 172.967 174.900 0.278 0.000 1.213 197 G CA -0.315 44.962 45.100 0.296 0.000 0.926 197 G HN 0.346 nan 8.290 nan 0.000 0.523 198 P HA 0.223 nan 4.420 nan 0.000 0.285 198 P C -0.835 176.570 177.300 0.176 0.000 1.259 198 P CA -0.492 62.750 63.100 0.237 0.000 0.794 198 P CB 1.732 33.617 31.700 0.308 0.000 0.940 199 L N 5.330 126.597 121.223 0.073 0.000 2.262 199 L HA 0.370 4.720 4.340 0.018 0.000 0.288 199 L C -0.950 175.876 176.870 -0.074 0.000 1.035 199 L CA -0.441 54.347 54.840 -0.087 0.000 0.820 199 L CB 0.928 42.762 42.059 -0.375 0.000 1.204 199 L HN 0.068 nan 8.230 nan 0.000 0.424 200 V N 4.744 124.632 119.914 -0.044 0.000 2.459 200 V HA 0.513 4.644 4.120 0.018 0.000 0.295 200 V C -0.407 175.649 176.094 -0.063 0.000 1.029 200 V CA -0.461 61.800 62.300 -0.065 0.000 0.874 200 V CB 1.478 33.287 31.823 -0.023 0.000 0.985 200 V HN 0.914 nan 8.190 nan 0.000 0.438 201 c N 2.534 121.084 118.600 -0.083 0.000 2.561 201 c HA 0.613 5.194 4.570 0.018 0.000 0.319 201 c C 0.646 174.699 174.090 -0.062 0.000 1.198 201 c CA -0.813 55.478 56.329 -0.063 0.000 1.665 201 c CB 1.598 44.069 42.510 -0.064 0.000 2.258 201 c HN 0.797 nan 8.230 nan 0.000 0.493 202 S N 1.805 117.481 115.700 -0.040 0.000 2.422 202 S HA 0.544 5.025 4.470 0.018 0.000 0.283 202 S C -0.728 173.850 174.600 -0.036 0.000 1.163 202 S CA -0.298 57.882 58.200 -0.033 0.000 1.054 202 S CB -0.391 62.802 63.200 -0.012 0.000 0.967 202 S HN 0.569 nan 8.310 nan 0.000 0.499 203 L N 5.136 126.335 121.223 -0.040 0.000 2.318 203 L HA 0.383 4.734 4.340 0.018 0.000 0.277 203 L C -0.180 176.674 176.870 -0.026 0.000 1.008 203 L CA -0.637 54.183 54.840 -0.034 0.000 0.846 203 L CB 1.271 43.308 42.059 -0.037 0.000 1.220 203 L HN 0.689 nan 8.230 nan 0.000 0.423 204 Q N 2.390 122.178 119.800 -0.020 0.000 2.468 204 Q HA -0.228 4.122 4.340 0.018 0.000 0.289 204 Q C 0.978 176.972 176.000 -0.010 0.000 1.299 204 Q CA 1.240 57.035 55.803 -0.014 0.000 0.838 204 Q CB -1.573 27.158 28.738 -0.012 0.000 1.195 204 Q HN 1.108 nan 8.270 nan 0.000 0.456 205 G N -2.043 106.752 108.800 -0.008 0.000 2.317 205 G HA2 -0.306 3.665 3.960 0.018 0.000 0.227 205 G HA3 -0.306 3.665 3.960 0.018 0.000 0.227 205 G C 0.015 174.916 174.900 0.001 0.000 1.042 205 G CA -0.041 45.059 45.100 0.000 0.000 0.623 205 G HN 0.211 nan 8.290 nan 0.000 0.509 206 R N 0.717 121.208 120.500 -0.014 0.000 2.312 206 R HA 0.565 4.916 4.340 0.018 0.000 0.311 206 R C 0.575 176.837 176.300 -0.065 0.000 1.004 206 R CA -0.806 55.278 56.100 -0.028 0.000 0.902 206 R CB 0.792 31.071 30.300 -0.035 0.000 1.073 206 R HN 0.228 nan 8.270 nan 0.000 0.457 207 M N 1.971 121.513 119.600 -0.096 0.000 2.238 207 M HA 0.117 4.608 4.480 0.018 0.000 0.350 207 M C 0.098 176.228 176.300 -0.285 0.000 1.321 207 M CA 0.651 55.835 55.300 -0.193 0.000 1.097 207 M CB 0.027 32.450 32.600 -0.295 0.000 1.713 207 M HN 0.356 nan 8.290 nan 0.000 0.455 208 T N 3.906 118.323 114.554 -0.229 0.000 2.861 208 T HA 0.433 4.793 4.350 0.018 0.000 0.287 208 T C -0.139 174.443 174.700 -0.196 0.000 1.003 208 T CA -0.709 61.272 62.100 -0.198 0.000 0.977 208 T CB 1.862 70.661 68.868 -0.114 0.000 0.996 208 T HN 0.578 nan 8.240 nan 0.000 0.448 209 L N 3.747 124.858 121.223 -0.187 0.000 2.462 209 L HA 0.187 4.538 4.340 0.018 0.000 0.283 209 L C 0.898 177.731 176.870 -0.062 0.000 1.166 209 L CA 0.301 55.062 54.840 -0.132 0.000 0.964 209 L CB 0.073 42.068 42.059 -0.106 0.000 1.294 209 L HN 0.810 nan 8.230 nan 0.000 0.449 210 T N 2.376 116.894 114.554 -0.060 0.000 3.009 210 T HA 0.149 4.510 4.350 0.018 0.000 0.258 210 T C 0.692 175.394 174.700 0.003 0.000 1.063 210 T CA 0.683 62.763 62.100 -0.032 0.000 1.139 210 T CB 0.372 69.207 68.868 -0.056 0.000 0.890 210 T HN 0.702 nan 8.240 nan 0.000 0.471 211 G N 0.025 108.823 108.800 -0.003 0.000 2.690 211 G HA2 0.684 4.654 3.960 0.018 0.000 0.291 211 G HA3 0.684 4.654 3.960 0.018 0.000 0.291 211 G C -1.760 173.227 174.900 0.145 0.000 1.403 211 G CA -0.793 44.353 45.100 0.075 0.000 0.864 211 G HN 0.254 nan 8.290 nan 0.000 0.480 212 I N 0.765 121.466 120.570 0.219 0.000 2.436 212 I HA 0.259 4.440 4.170 0.018 0.000 0.289 212 I C 0.066 176.339 176.117 0.262 0.000 1.010 212 I CA -1.051 60.373 61.300 0.206 0.000 1.098 212 I CB 2.292 40.345 38.000 0.087 0.000 1.266 212 I HN 0.130 nan 8.210 nan 0.000 0.434 213 V N 5.199 125.269 119.914 0.259 0.000 2.509 213 V HA -0.039 4.092 4.120 0.018 0.000 0.297 213 V C 0.870 176.944 176.094 -0.033 0.000 1.014 213 V CA 0.817 63.121 62.300 0.007 0.000 1.127 213 V CB 0.800 32.679 31.823 0.095 0.000 0.925 213 V HN 0.984 nan 8.190 nan 0.000 0.480 214 S N 4.976 120.586 115.700 -0.151 0.000 3.148 214 S HA 0.322 4.803 4.470 0.018 0.000 0.246 214 S C -0.018 174.715 174.600 0.222 0.000 1.041 214 S CA 0.012 58.271 58.200 0.099 0.000 0.813 214 S CB 0.534 63.832 63.200 0.162 0.000 0.813 214 S HN 0.880 nan 8.310 nan 0.000 0.546 215 W N -0.104 121.126 121.300 -0.117 0.000 2.923 215 W HA 0.642 5.313 4.660 0.018 0.000 0.373 215 W C -0.576 175.858 176.519 -0.141 0.000 1.205 215 W CA -0.542 56.750 57.345 -0.089 0.000 1.180 215 W CB 0.360 29.792 29.460 -0.047 0.000 1.477 215 W HN 0.537 nan 8.180 nan 0.000 0.581 216 G N 0.773 109.713 108.800 0.232 0.000 2.489 216 G HA2 0.348 4.319 3.960 0.018 0.000 0.291 216 G HA3 0.348 4.319 3.960 0.018 0.000 0.291 216 G C -2.083 173.007 174.900 0.318 0.000 1.487 216 G CA -1.240 43.928 45.100 0.113 0.000 0.795 216 G HN 0.477 nan 8.290 nan 0.000 0.513 217 R N 0.852 121.593 120.500 0.401 0.000 2.220 217 R HA 0.545 4.896 4.340 0.018 0.000 0.340 217 R C 0.962 177.355 176.300 0.155 0.000 1.076 217 R CA 0.824 57.093 56.100 0.282 0.000 0.920 217 R CB -0.237 30.257 30.300 0.322 0.000 1.062 217 R HN 2.180 nan 8.270 nan 0.000 0.469 221 A N 1.415 124.313 122.820 0.130 0.000 2.687 221 A HA -0.148 4.183 4.320 0.018 0.000 0.299 221 A C 0.085 177.743 177.584 0.123 0.000 1.497 221 A CA 1.618 53.758 52.037 0.172 0.000 0.751 221 A CB -1.406 17.669 19.000 0.125 0.000 1.048 221 A HN 1.597 nan 8.150 nan 0.000 0.464 222 L N -0.572 120.676 121.223 0.042 0.000 2.613 222 L HA 0.484 4.835 4.340 0.018 0.000 0.200 222 L C 1.243 177.804 176.870 -0.514 0.000 1.467 222 L CA 1.472 56.224 54.840 -0.147 0.000 2.933 222 L CB -0.343 41.636 42.059 -0.133 0.000 2.750 222 L HN 0.377 nan 8.230 nan 0.000 0.990 223 D N 0.563 119.575 120.400 -2.313 0.000 3.040 223 D HA -0.213 4.437 4.640 0.018 0.000 0.202 223 D C -0.346 175.199 176.300 -1.258 0.000 1.186 223 D CA 0.980 54.017 54.000 -1.606 0.000 0.754 223 D CB -0.562 39.566 40.800 -1.118 0.000 0.990 223 D HN 0.239 nan 8.370 nan 0.000 0.385 224 K N 0.099 119.931 120.400 -0.947 0.000 2.624 224 K HA 0.318 4.648 4.320 0.018 0.000 0.200 224 K C -2.539 174.055 176.600 -0.010 0.000 1.036 224 K CA -1.645 54.326 56.287 -0.527 0.000 1.029 224 K CB 1.693 34.017 32.500 -0.294 0.000 1.317 224 K HN 0.023 nan 8.250 nan 0.000 0.555 225 P HA 0.008 nan 4.420 nan 0.000 0.271 225 P C 0.508 177.987 177.300 0.298 0.000 1.233 225 P CA -0.170 63.197 63.100 0.446 0.000 0.789 225 P CB 0.628 32.601 31.700 0.455 0.000 0.951 226 G N 0.303 109.230 108.800 0.212 0.000 2.441 226 G HA2 0.388 4.359 3.960 0.018 0.000 0.243 226 G HA3 0.388 4.359 3.960 0.018 0.000 0.243 226 G C -0.673 174.102 174.900 -0.209 0.000 1.281 226 G CA -0.218 44.860 45.100 -0.037 0.000 0.854 226 G HN 0.328 nan 8.290 nan 0.000 0.560 227 V N 2.340 121.826 119.914 -0.713 0.000 2.513 227 V HA 0.491 4.622 4.120 0.018 0.000 0.299 227 V C -0.890 174.723 176.094 -0.802 0.000 1.035 227 V CA -0.713 61.112 62.300 -0.792 0.000 0.889 227 V CB 1.061 31.863 31.823 -1.703 0.000 0.988 227 V HN 0.638 nan 8.190 nan 0.000 0.440 228 Y N 0.509 120.700 120.300 -0.183 0.000 2.499 228 Y HA 0.486 5.048 4.550 0.020 0.000 0.347 228 Y C 0.765 176.667 175.900 0.003 0.000 0.987 228 Y CA -0.887 57.180 58.100 -0.055 0.000 1.044 228 Y CB 1.865 40.317 38.460 -0.013 0.000 1.245 228 Y HN 0.537 nan 8.280 nan 0.000 0.461 229 T N 2.988 117.637 114.554 0.160 0.000 2.853 229 T HA 0.105 4.466 4.350 0.018 0.000 0.298 229 T C 0.201 175.018 174.700 0.194 0.000 0.978 229 T CA -0.347 61.836 62.100 0.139 0.000 1.152 229 T CB -0.005 68.860 68.868 -0.005 0.000 0.914 229 T HN 0.423 nan 8.240 nan 0.000 0.539 230 R N 3.879 124.530 120.500 0.252 0.000 2.272 230 R HA 0.219 4.570 4.340 0.018 0.000 0.334 230 R C 0.911 177.400 176.300 0.316 0.000 1.117 230 R CA -0.283 55.952 56.100 0.225 0.000 0.966 230 R CB -0.099 30.299 30.300 0.163 0.000 1.049 230 R HN 0.514 nan 8.270 nan 0.000 0.477 231 V N 2.963 123.010 119.914 0.220 0.000 2.490 231 V HA -0.268 3.863 4.120 0.018 0.000 0.250 231 V C 2.226 178.452 176.094 0.219 0.000 1.061 231 V CA 2.220 64.660 62.300 0.232 0.000 1.064 231 V CB -0.338 31.556 31.823 0.117 0.000 0.670 231 V HN 0.924 nan 8.190 nan 0.000 0.461 232 S N -0.492 115.280 115.700 0.121 0.000 2.419 232 S HA -0.310 4.171 4.470 0.018 0.000 0.233 232 S C 1.991 176.576 174.600 -0.025 0.000 1.016 232 S CA 1.656 59.871 58.200 0.025 0.000 0.974 232 S CB -0.807 62.380 63.200 -0.022 0.000 0.786 232 S HN 0.792 nan 8.310 nan 0.000 0.492 233 H N 0.258 119.283 119.070 -0.074 0.000 2.491 233 H HA 0.060 4.626 4.556 0.018 0.000 0.290 233 H C 0.362 175.468 175.328 -0.369 0.000 1.050 233 H CA 1.071 56.952 56.048 -0.279 0.000 1.309 233 H CB -0.137 29.375 29.762 -0.417 0.000 1.392 233 H HN 0.578 nan 8.280 nan 0.000 0.554 234 F N 0.129 120.085 119.950 0.010 0.000 2.641 234 F HA 0.150 4.688 4.527 0.019 0.000 0.302 234 F C 1.943 177.811 175.800 0.113 0.000 1.098 234 F CA -0.251 57.792 58.000 0.071 0.000 1.318 234 F CB 0.166 39.242 39.000 0.126 0.000 1.035 234 F HN 0.005 nan 8.300 nan 0.000 0.551 235 L N 0.671 121.961 121.223 0.111 0.000 2.042 235 L HA -0.156 4.195 4.340 0.018 0.000 0.210 235 L C -0.355 176.550 176.870 0.057 0.000 1.076 235 L CA 1.477 56.357 54.840 0.068 0.000 0.749 235 L CB -1.671 40.374 42.059 -0.023 0.000 0.893 235 L HN 0.076 nan 8.230 nan 0.000 0.432 236 P HA -0.219 nan 4.420 nan 0.000 0.216 236 P C 1.198 178.567 177.300 0.116 0.000 1.153 236 P CA 1.295 64.408 63.100 0.023 0.000 0.848 236 P CB -0.113 31.572 31.700 -0.025 0.000 0.787 237 W N 0.461 121.792 121.300 0.053 0.000 2.358 237 W HA -0.134 4.536 4.660 0.018 0.000 0.303 237 W C 1.967 178.577 176.519 0.151 0.000 1.208 237 W CA 1.358 58.807 57.345 0.174 0.000 1.274 237 W CB -0.752 28.896 29.460 0.315 0.000 1.138 237 W HN -0.211 nan 8.180 nan 0.000 0.515 238 I N 0.576 121.305 120.570 0.266 0.000 2.226 238 I HA -0.317 3.864 4.170 0.018 0.000 0.245 238 I C 2.462 178.443 176.117 -0.227 0.000 1.100 238 I CA 1.076 62.352 61.300 -0.040 0.000 1.374 238 I CB -0.636 37.407 38.000 0.072 0.000 1.057 238 I HN -0.116 nan 8.210 nan 0.000 0.413 239 R N 1.020 121.442 120.500 -0.130 0.000 2.081 239 R HA -0.109 4.242 4.340 0.018 0.000 0.235 239 R C 2.555 178.718 176.300 -0.227 0.000 1.131 239 R CA 1.797 57.798 56.100 -0.165 0.000 0.960 239 R CB -1.461 28.780 30.300 -0.099 0.000 0.856 239 R HN 0.503 nan 8.270 nan 0.000 0.436 240 S N -0.043 115.506 115.700 -0.251 0.000 2.428 240 S HA -0.074 4.407 4.470 0.018 0.000 0.230 240 S C 1.543 175.829 174.600 -0.524 0.000 1.014 240 S CA 0.770 58.761 58.200 -0.348 0.000 0.957 240 S CB -0.309 62.675 63.200 -0.361 0.000 0.784 240 S HN 0.375 nan 8.310 nan 0.000 0.499 241 H N 0.141 118.895 119.070 -0.527 0.000 2.563 241 H HA 0.252 4.819 4.556 0.019 0.000 0.264 241 H C 1.118 176.050 175.328 -0.661 0.000 0.957 241 H CA 1.140 56.815 56.048 -0.622 0.000 1.173 241 H CB 0.380 29.546 29.762 -0.994 0.000 1.420 241 H HN 0.452 nan 8.280 nan 0.000 0.551 242 T N -0.243 113.963 114.554 -0.579 0.000 2.990 242 T HA 0.101 4.462 4.350 0.018 0.000 0.249 242 T C 1.318 175.853 174.700 -0.275 0.000 1.039 242 T CA 0.375 62.034 62.100 -0.735 0.000 1.036 242 T CB 0.497 68.794 68.868 -0.951 0.000 0.994 242 T HN 0.376 nan 8.240 nan 0.000 0.489 243 K N 0.000 120.270 120.400 -0.216 0.000 2.780 243 K HA 0.000 4.331 4.320 0.018 0.000 0.191 243 K CA 0.000 56.220 56.287 -0.112 0.000 0.838 243 K CB 0.000 32.431 32.500 -0.116 0.000 1.064 243 K HN 0.000 nan 8.250 nan 0.000 0.543