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 1w13_1_U DATA FIRST_RESID 16 DATA SEQUENCE IIGGEFTTIE NQPWFAAIYR RSVTYVcGGS LISPcWVISA THcFPKEDYI DATA SEQUENCE VYLGRSRLNS NTQGEMKFEV ENLILHKDYS ALAHHNDIAL LKIRRcAQPS DATA SEQUENCE RTIQTISLPS MYNDPQFGTS cEITGFGKEN STDYLYPEQL KMTVVKLISH DATA SEQUENCE REcQHYYGSE VTTKMLcAAQ WKTDScQGDS GGPLVcSLQG RMTLTGIVSW DATA SEQUENCE GRXGcALDKP GVYTRVSHFL PWIRSHTKE 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 0.000 176.076 176.117 -0.068 0.000 1.063 16 I CA 0.000 61.258 61.300 -0.069 0.000 1.566 16 I CB 0.000 37.919 38.000 -0.135 0.000 1.214 17 I N 4.698 125.249 120.570 -0.031 0.000 2.416 17 I HA 0.531 4.698 4.170 -0.005 0.000 0.288 17 I C 1.277 177.366 176.117 -0.048 0.000 1.051 17 I CA 0.814 62.100 61.300 -0.023 0.000 1.375 17 I CB 0.414 38.422 38.000 0.013 0.000 1.407 17 I HN 0.880 nan 8.210 nan 0.000 0.516 18 G N 4.784 113.545 108.800 -0.067 0.000 2.569 18 G HA2 0.128 4.085 3.960 -0.005 0.000 0.259 18 G HA3 0.128 4.085 3.960 -0.005 0.000 0.259 18 G C 0.356 175.176 174.900 -0.133 0.000 1.263 18 G CA 0.124 45.176 45.100 -0.079 0.000 0.928 18 G HN 1.671 nan 8.290 nan 0.000 0.572 19 G N -1.345 107.388 108.800 -0.111 0.000 2.562 19 G HA2 0.223 4.180 3.960 -0.005 0.000 0.250 19 G HA3 0.223 4.180 3.960 -0.005 0.000 0.250 19 G C -0.213 174.581 174.900 -0.176 0.000 1.269 19 G CA 1.242 46.261 45.100 -0.135 0.000 0.919 19 G HN 1.735 nan 8.290 nan 0.000 0.574 20 E N -1.363 118.712 120.200 -0.208 0.000 2.408 20 E HA 0.560 4.906 4.350 -0.005 0.000 0.275 20 E C -1.035 175.402 176.600 -0.271 0.000 0.935 20 E CA -0.840 55.438 56.400 -0.202 0.000 0.775 20 E CB 1.693 31.346 29.700 -0.078 0.000 1.277 20 E HN 0.328 nan 8.360 nan 0.000 0.455 21 F N 0.919 120.829 119.950 -0.066 0.000 2.429 21 F HA 0.286 4.812 4.527 -0.002 0.000 0.348 21 F C 1.025 176.769 175.800 -0.093 0.000 1.109 21 F CA 0.645 58.595 58.000 -0.083 0.000 1.232 21 F CB 1.390 40.356 39.000 -0.057 0.000 1.157 21 F HN 0.236 nan 8.300 nan 0.000 0.564 22 T N 0.714 115.302 114.554 0.056 0.000 2.804 22 T HA 0.632 4.979 4.350 -0.005 0.000 0.290 22 T C -0.617 174.055 174.700 -0.046 0.000 1.099 22 T CA -0.522 61.560 62.100 -0.030 0.000 1.011 22 T CB 1.396 70.198 68.868 -0.111 0.000 1.291 22 T HN 0.706 nan 8.240 nan 0.000 0.523 23 T N -0.030 114.482 114.554 -0.070 0.000 2.942 23 T HA 0.522 4.869 4.350 -0.005 0.000 0.289 23 T C 1.103 175.740 174.700 -0.106 0.000 1.044 23 T CA -0.699 61.364 62.100 -0.062 0.000 1.023 23 T CB 1.158 70.006 68.868 -0.033 0.000 1.123 23 T HN 0.388 nan 8.240 nan 0.000 0.512 24 I N 0.864 121.391 120.570 -0.072 0.000 2.567 24 I HA -0.048 4.118 4.170 -0.005 0.000 0.257 24 I C 2.187 178.233 176.117 -0.118 0.000 1.184 24 I CA 1.319 62.569 61.300 -0.084 0.000 1.451 24 I CB -0.620 37.392 38.000 0.020 0.000 1.089 24 I HN 0.786 nan 8.210 nan 0.000 0.441 25 E N 0.112 120.262 120.200 -0.083 0.000 2.204 25 E HA -0.192 4.155 4.350 -0.005 0.000 0.195 25 E C 1.310 177.832 176.600 -0.130 0.000 0.990 25 E CA 1.059 57.412 56.400 -0.079 0.000 0.821 25 E CB -0.255 29.420 29.700 -0.042 0.000 0.750 25 E HN 0.571 nan 8.360 nan 0.000 0.477 26 N N 0.409 119.012 118.700 -0.161 0.000 2.422 26 N HA -0.023 4.714 4.740 -0.005 0.000 0.181 26 N C 0.191 175.478 175.510 -0.372 0.000 1.080 26 N CA 0.573 53.511 53.050 -0.186 0.000 0.893 26 N CB 0.595 39.007 38.487 -0.125 0.000 0.973 26 N HN 0.113 nan 8.380 nan 0.000 0.456 27 Q N 0.075 119.562 119.800 -0.521 0.000 2.903 27 Q HA 0.213 4.549 4.340 -0.005 0.000 0.342 27 Q C -2.038 173.417 176.000 -0.909 0.000 0.808 27 Q CA -1.121 54.096 55.803 -0.977 0.000 1.004 27 Q CB 1.569 29.953 28.738 -0.589 0.000 1.470 27 Q HN 0.195 nan 8.270 nan 0.000 0.387 28 P HA -0.133 nan 4.420 nan 0.000 0.226 28 P C 0.567 177.810 177.300 -0.095 0.000 1.146 28 P CA 1.019 63.947 63.100 -0.286 0.000 0.773 28 P CB -0.136 31.493 31.700 -0.118 0.000 0.772 29 W N -2.102 119.276 121.300 0.130 0.000 3.197 29 W HA 0.341 4.999 4.660 -0.003 0.000 0.274 29 W C 0.539 177.148 176.519 0.149 0.000 1.297 29 W CA -1.053 56.361 57.345 0.115 0.000 1.662 29 W CB -1.510 28.005 29.460 0.092 0.000 1.106 29 W HN -0.272 nan 8.180 nan 0.000 0.663 30 F N 3.023 122.937 119.950 -0.059 0.000 2.543 30 F HA 0.458 4.981 4.527 -0.006 0.000 0.375 30 F C 0.325 176.210 175.800 0.142 0.000 1.075 30 F CA -0.694 57.349 58.000 0.072 0.000 1.225 30 F CB 0.529 39.490 39.000 -0.065 0.000 1.099 30 F HN -0.016 nan 8.300 nan 0.000 0.561 31 A N 5.358 127.835 122.820 -0.572 0.000 2.331 31 A HA 0.805 5.122 4.320 -0.005 0.000 0.320 31 A C -1.020 176.267 177.584 -0.496 0.000 1.138 31 A CA -0.408 51.444 52.037 -0.309 0.000 0.790 31 A CB 0.806 19.736 19.000 -0.116 0.000 1.206 31 A HN 1.091 nan 8.150 nan 0.000 0.470 32 A N 2.915 125.765 122.820 0.050 0.000 2.249 32 A HA 0.674 4.991 4.320 -0.005 0.000 0.314 32 A C -0.456 177.318 177.584 0.317 0.000 1.290 32 A CA -0.302 51.936 52.037 0.335 0.000 0.893 32 A CB -0.077 19.339 19.000 0.693 0.000 1.165 32 A HN 0.727 nan 8.150 nan 0.000 0.530 33 I N 2.922 123.512 120.570 0.033 0.000 2.339 33 I HA 0.372 4.539 4.170 -0.005 0.000 0.290 33 I C -0.919 175.156 176.117 -0.071 0.000 0.994 33 I CA -0.318 61.035 61.300 0.087 0.000 1.191 33 I CB 0.947 38.985 38.000 0.063 0.000 1.343 33 I HN 0.659 nan 8.210 nan 0.000 0.458 34 Y N 4.628 125.068 120.300 0.233 0.000 2.549 34 Y HA 0.620 5.168 4.550 -0.004 0.000 0.339 34 Y C 0.098 176.130 175.900 0.220 0.000 1.053 34 Y CA -0.934 57.296 58.100 0.217 0.000 1.105 34 Y CB 1.741 40.356 38.460 0.258 0.000 1.258 34 Y HN 0.433 nan 8.280 nan 0.000 0.478 35 R N 1.749 122.414 120.500 0.275 0.000 2.494 35 R HA 0.462 4.799 4.340 -0.005 0.000 0.305 35 R C -0.923 175.387 176.300 0.018 0.000 0.959 35 R CA -0.778 55.331 56.100 0.015 0.000 0.864 35 R CB 0.937 31.205 30.300 -0.053 0.000 1.159 35 R HN 0.755 nan 8.270 nan 0.000 0.446 36 R N 2.114 122.575 120.500 -0.066 0.000 2.438 36 R HA 0.094 4.431 4.340 -0.005 0.000 0.287 36 R C 0.112 176.387 176.300 -0.041 0.000 1.077 36 R CA 0.243 56.326 56.100 -0.028 0.000 1.034 36 R CB 0.998 31.273 30.300 -0.043 0.000 0.993 36 R HN 0.997 nan 8.270 nan 0.000 0.459 37 S N 0.475 116.187 115.700 0.019 0.000 2.923 37 S HA -0.194 4.273 4.470 -0.005 0.000 0.354 37 S C 0.059 174.687 174.600 0.046 0.000 1.265 37 S CA -0.241 57.977 58.200 0.030 0.000 1.010 37 S CB -0.138 63.082 63.200 0.035 0.000 0.619 37 S HN 0.350 nan 8.310 nan 0.000 0.409 38 V N 2.803 122.758 119.914 0.068 0.000 2.487 38 V HA 0.738 4.855 4.120 -0.005 0.000 0.298 38 V C 0.561 176.778 176.094 0.204 0.000 1.028 38 V CA -0.104 62.267 62.300 0.119 0.000 0.860 38 V CB 1.568 33.444 31.823 0.089 0.000 0.991 38 V HN 1.314 nan 8.190 nan 0.000 0.427 39 T N 1.301 116.000 114.554 0.241 0.000 2.912 39 T HA 0.629 4.976 4.350 -0.005 0.000 0.288 39 T C -0.761 174.146 174.700 0.345 0.000 1.030 39 T CA -0.636 61.629 62.100 0.274 0.000 1.020 39 T CB 1.569 70.540 68.868 0.173 0.000 1.056 39 T HN 0.440 nan 8.240 nan 0.000 0.480 40 Y N 2.180 122.567 120.300 0.144 0.000 2.359 40 Y HA 0.426 4.973 4.550 -0.005 0.000 0.330 40 Y C 0.623 176.533 175.900 0.015 0.000 1.143 40 Y CA -0.190 57.838 58.100 -0.120 0.000 1.318 40 Y CB 0.609 38.967 38.460 -0.171 0.000 1.234 40 Y HN 0.522 nan 8.280 nan 0.000 0.522 41 V N 3.368 122.905 119.914 -0.628 0.000 2.735 41 V HA 0.102 4.219 4.120 -0.005 0.000 0.234 41 V C 0.194 175.907 176.094 -0.636 0.000 1.121 41 V CA 0.520 62.574 62.300 -0.411 0.000 1.160 41 V CB 0.242 31.957 31.823 -0.179 0.000 0.908 41 V HN 0.829 nan 8.190 nan 0.000 0.495 42 c N -1.499 116.559 118.600 -0.904 0.000 3.320 42 c HA 0.704 5.271 4.570 -0.005 0.000 0.335 42 c C 0.537 174.395 174.090 -0.387 0.000 1.430 42 c CA -0.646 55.336 56.329 -0.579 0.000 1.271 42 c CB 0.909 43.142 42.510 -0.461 0.000 1.609 42 c HN 0.566 nan 8.230 nan 0.000 0.457 43 G N -0.395 108.381 108.800 -0.040 0.000 2.522 43 G HA2 0.741 4.697 3.960 -0.005 0.000 0.304 43 G HA3 0.741 4.697 3.960 -0.005 0.000 0.304 43 G C -0.238 174.587 174.900 -0.126 0.000 1.210 43 G CA 0.313 45.427 45.100 0.024 0.000 0.960 43 G HN 1.456 nan 8.290 nan 0.000 0.497 44 G N -1.817 106.815 108.800 -0.281 0.000 2.559 44 G HA2 0.546 4.503 3.960 -0.005 0.000 0.291 44 G HA3 0.546 4.503 3.960 -0.005 0.000 0.291 44 G C -1.369 173.481 174.900 -0.082 0.000 1.424 44 G CA -0.311 44.721 45.100 -0.114 0.000 0.786 44 G HN 0.900 nan 8.290 nan 0.000 0.485 45 S N -0.799 114.929 115.700 0.046 0.000 2.547 45 S HA 0.502 4.969 4.470 -0.005 0.000 0.281 45 S C -1.015 173.658 174.600 0.120 0.000 1.118 45 S CA -0.500 57.789 58.200 0.149 0.000 0.947 45 S CB 1.800 65.104 63.200 0.173 0.000 1.053 45 S HN 0.760 nan 8.310 nan 0.000 0.482 46 L N 4.711 126.029 121.223 0.159 0.000 2.325 46 L HA 0.443 4.780 4.340 -0.005 0.000 0.284 46 L C 0.653 177.593 176.870 0.116 0.000 1.089 46 L CA 0.087 54.994 54.840 0.113 0.000 0.836 46 L CB -0.030 42.090 42.059 0.103 0.000 1.184 46 L HN 0.816 nan 8.230 nan 0.000 0.444 47 I N 1.154 121.785 120.570 0.102 0.000 3.860 47 I HA 0.334 4.501 4.170 -0.005 0.000 0.319 47 I C 0.411 176.577 176.117 0.082 0.000 1.279 47 I CA 0.207 61.551 61.300 0.074 0.000 1.220 47 I CB -0.150 37.884 38.000 0.057 0.000 1.027 47 I HN 0.602 nan 8.210 nan 0.000 0.428 48 S N -0.929 114.839 115.700 0.114 0.000 2.595 48 S HA 0.462 4.929 4.470 -0.005 0.000 0.270 48 S C -2.544 172.104 174.600 0.079 0.000 1.145 48 S CA -0.843 57.426 58.200 0.115 0.000 0.825 48 S CB 1.309 64.618 63.200 0.181 0.000 1.107 48 S HN -0.232 nan 8.310 nan 0.000 0.461 49 P HA 0.009 nan 4.420 nan 0.000 0.216 49 P C 0.784 178.019 177.300 -0.109 0.000 1.150 49 P CA 1.363 64.454 63.100 -0.016 0.000 0.843 49 P CB -0.127 31.578 31.700 0.007 0.000 0.787 50 c N -4.943 113.598 118.600 -0.098 0.000 3.038 50 c HA 0.257 4.823 4.570 -0.005 0.000 0.279 50 c C 0.270 174.037 174.090 -0.539 0.000 1.276 50 c CA -0.622 55.506 56.329 -0.334 0.000 1.697 50 c CB -1.492 40.785 42.510 -0.388 0.000 2.032 50 c HN 0.196 nan 8.230 nan 0.000 0.636 51 W N -0.109 121.128 121.300 -0.104 0.000 2.785 51 W HA 0.633 5.290 4.660 -0.005 0.000 0.333 51 W C -0.813 175.659 176.519 -0.080 0.000 1.062 51 W CA -0.551 56.740 57.345 -0.089 0.000 1.233 51 W CB 1.038 30.460 29.460 -0.063 0.000 1.413 51 W HN -0.355 nan 8.180 nan 0.000 0.489 52 V N 5.026 125.040 119.914 0.167 0.000 2.555 52 V HA 0.470 4.587 4.120 -0.005 0.000 0.302 52 V C -0.491 175.681 176.094 0.130 0.000 1.038 52 V CA -1.161 61.194 62.300 0.090 0.000 0.887 52 V CB 1.823 33.646 31.823 -0.001 0.000 0.991 52 V HN 0.521 nan 8.190 nan 0.000 0.434 53 I N 3.396 124.032 120.570 0.111 0.000 2.412 53 I HA 0.708 4.875 4.170 -0.005 0.000 0.296 53 I C 0.177 176.347 176.117 0.088 0.000 0.987 53 I CA 0.634 62.002 61.300 0.114 0.000 1.180 53 I CB 1.824 39.890 38.000 0.109 0.000 1.340 53 I HN 0.770 nan 8.210 nan 0.000 0.455 54 S N 4.479 120.238 115.700 0.097 0.000 3.121 54 S HA 0.858 5.325 4.470 -0.005 0.000 0.324 54 S C -1.337 173.283 174.600 0.032 0.000 1.192 54 S CA -0.207 58.039 58.200 0.078 0.000 0.937 54 S CB 1.280 64.579 63.200 0.165 0.000 1.336 54 S HN 0.782 nan 8.310 nan 0.000 0.664 55 A N 0.678 123.468 122.820 -0.050 0.000 2.337 55 A HA 0.619 4.936 4.320 -0.005 0.000 0.329 55 A C 0.746 178.213 177.584 -0.195 0.000 1.146 55 A CA -0.235 51.704 52.037 -0.164 0.000 0.800 55 A CB 0.880 19.700 19.000 -0.300 0.000 1.220 55 A HN 0.696 nan 8.150 nan 0.000 0.472 56 T N 0.971 115.425 114.554 -0.167 0.000 2.788 56 T HA -0.149 4.198 4.350 -0.005 0.000 0.268 56 T C 1.724 176.161 174.700 -0.438 0.000 1.044 56 T CA 2.007 63.978 62.100 -0.215 0.000 1.139 56 T CB -0.504 68.174 68.868 -0.316 0.000 0.867 56 T HN 0.888 nan 8.240 nan 0.000 0.454 57 H N -0.309 118.467 119.070 -0.491 0.000 2.518 57 H HA -0.048 4.505 4.556 -0.005 0.000 0.292 57 H C 1.948 177.093 175.328 -0.306 0.000 1.068 57 H CA 1.129 56.961 56.048 -0.360 0.000 1.275 57 H CB -0.944 28.802 29.762 -0.027 0.000 1.375 57 H HN 0.379 nan 8.280 nan 0.000 0.563 58 c N 0.550 118.653 118.600 -0.827 0.000 2.435 58 c HA 0.074 4.641 4.570 -0.005 0.000 0.279 58 c C 0.884 174.449 174.090 -0.875 0.000 1.321 58 c CA 0.158 55.897 56.329 -0.984 0.000 1.752 58 c CB -1.028 40.525 42.510 -1.595 0.000 1.959 58 c HN 0.359 nan 8.230 nan 0.000 0.500 59 F N 0.224 120.060 119.950 -0.190 0.000 2.631 59 F HA 0.574 5.098 4.527 -0.006 0.000 0.350 59 F C -1.860 173.916 175.800 -0.041 0.000 1.080 59 F CA -1.766 56.163 58.000 -0.119 0.000 1.026 59 F CB -0.272 38.571 39.000 -0.262 0.000 1.347 59 F HN -0.210 nan 8.300 nan 0.000 0.501 60 P HA 0.246 nan 4.420 nan 0.000 0.409 60 P C -0.823 176.578 177.300 0.168 0.000 1.396 60 P CA -0.334 62.870 63.100 0.175 0.000 1.697 60 P CB 0.954 32.721 31.700 0.112 0.000 1.767 61 K N 0.718 121.249 120.400 0.219 0.000 2.399 61 K HA 0.198 4.515 4.320 -0.005 0.000 0.247 61 K C 0.758 177.497 176.600 0.232 0.000 1.036 61 K CA -0.361 56.019 56.287 0.155 0.000 0.977 61 K CB 0.521 33.071 32.500 0.083 0.000 1.272 61 K HN -0.271 nan 8.250 nan 0.000 0.501 62 E N -0.037 120.212 120.200 0.082 0.000 3.428 62 E HA -0.314 4.033 4.350 -0.005 0.000 0.253 62 E C 0.467 177.059 176.600 -0.013 0.000 0.732 62 E CA 1.884 58.303 56.400 0.033 0.000 0.830 62 E CB -0.698 29.009 29.700 0.012 0.000 1.437 62 E HN 0.578 nan 8.360 nan 0.000 0.448 63 D N -0.991 119.355 120.400 -0.090 0.000 2.340 63 D HA 0.036 4.673 4.640 -0.005 0.000 0.220 63 D C 0.149 176.180 176.300 -0.449 0.000 1.039 63 D CA 0.433 54.257 54.000 -0.292 0.000 0.866 63 D CB -0.006 40.529 40.800 -0.441 0.000 0.913 63 D HN 0.290 nan 8.370 nan 0.000 0.523 64 Y N -0.245 120.093 120.300 0.063 0.000 2.420 64 Y HA 0.526 5.072 4.550 -0.005 0.000 0.334 64 Y C 0.416 176.364 175.900 0.081 0.000 1.094 64 Y CA -0.858 57.298 58.100 0.093 0.000 1.126 64 Y CB 1.749 40.259 38.460 0.083 0.000 1.217 64 Y HN -0.334 nan 8.280 nan 0.000 0.462 65 I N 2.487 123.238 120.570 0.302 0.000 2.533 65 I HA 0.455 4.622 4.170 -0.005 0.000 0.290 65 I C -1.313 174.978 176.117 0.290 0.000 1.056 65 I CA -1.016 60.405 61.300 0.201 0.000 1.057 65 I CB 2.030 40.122 38.000 0.154 0.000 1.240 65 I HN 0.216 nan 8.210 nan 0.000 0.423 66 V N 6.183 126.207 119.914 0.184 0.000 2.448 66 V HA 0.391 4.508 4.120 -0.005 0.000 0.295 66 V C -1.132 175.096 176.094 0.223 0.000 1.025 66 V CA -0.635 61.810 62.300 0.243 0.000 0.859 66 V CB 1.617 33.530 31.823 0.151 0.000 0.988 66 V HN 0.423 nan 8.190 nan 0.000 0.431 67 Y N 4.863 125.366 120.300 0.338 0.000 2.352 67 Y HA 0.682 5.229 4.550 -0.005 0.000 0.339 67 Y C -0.003 176.073 175.900 0.293 0.000 0.992 67 Y CA -0.446 57.844 58.100 0.317 0.000 1.100 67 Y CB 1.770 40.424 38.460 0.324 0.000 1.192 67 Y HN 0.442 nan 8.280 nan 0.000 0.458 68 L N 1.727 123.223 121.223 0.456 0.000 2.333 68 L HA 0.613 4.950 4.340 -0.005 0.000 0.269 68 L C 0.782 177.843 176.870 0.318 0.000 1.010 68 L CA -0.778 54.263 54.840 0.336 0.000 0.818 68 L CB 2.001 44.236 42.059 0.292 0.000 1.306 68 L HN 0.884 nan 8.230 nan 0.000 0.430 69 G N 1.375 110.323 108.800 0.245 0.000 2.160 69 G HA2 -0.295 3.662 3.960 -0.005 0.000 0.251 69 G HA3 -0.295 3.662 3.960 -0.005 0.000 0.251 69 G C 0.132 175.153 174.900 0.202 0.000 1.008 69 G CA 0.269 45.483 45.100 0.191 0.000 0.724 69 G HN 0.609 nan 8.290 nan 0.000 0.514 70 R N -0.029 120.633 120.500 0.271 0.000 2.295 70 R HA 0.611 4.947 4.340 -0.005 0.000 0.324 70 R C 1.143 177.624 176.300 0.302 0.000 0.968 70 R CA 0.015 56.269 56.100 0.256 0.000 0.837 70 R CB 0.746 31.208 30.300 0.270 0.000 1.133 70 R HN 0.061 nan 8.270 nan 0.000 0.450 71 S N 3.186 119.014 115.700 0.214 0.000 2.503 71 S HA 0.193 4.660 4.470 -0.005 0.000 0.215 71 S C 0.164 174.971 174.600 0.345 0.000 1.003 71 S CA 0.158 58.478 58.200 0.201 0.000 0.910 71 S CB 0.269 63.521 63.200 0.086 0.000 0.790 71 S HN 0.551 nan 8.310 nan 0.000 0.514 72 R N 0.282 120.949 120.500 0.278 0.000 2.740 72 R HA 0.438 4.775 4.340 -0.005 0.000 0.282 72 R C 0.503 176.723 176.300 -0.134 0.000 0.969 72 R CA -0.583 55.617 56.100 0.168 0.000 0.918 72 R CB 1.252 31.581 30.300 0.047 0.000 1.175 72 R HN 0.045 nan 8.270 nan 0.000 0.464 73 L N 1.230 122.189 121.223 -0.440 0.000 1.961 73 L HA -0.136 4.201 4.340 -0.005 0.000 0.210 73 L C 0.704 177.457 176.870 -0.195 0.000 1.072 73 L CA 1.595 56.054 54.840 -0.635 0.000 0.749 73 L CB -0.019 41.678 42.059 -0.605 0.000 0.889 73 L HN 0.638 nan 8.230 nan 0.000 0.432 74 N N -0.117 118.505 118.700 -0.130 0.000 2.279 74 N HA 0.063 4.799 4.740 -0.005 0.000 0.226 74 N C -0.455 174.997 175.510 -0.096 0.000 1.126 74 N CA 0.209 53.210 53.050 -0.082 0.000 0.846 74 N CB 0.680 39.143 38.487 -0.040 0.000 1.050 74 N HN 0.267 nan 8.380 nan 0.000 0.502 75 S N -0.732 114.900 115.700 -0.114 0.000 2.579 75 S HA 0.412 4.878 4.470 -0.005 0.000 0.272 75 S C -0.762 173.771 174.600 -0.112 0.000 1.141 75 S CA -1.034 57.109 58.200 -0.095 0.000 0.843 75 S CB 1.927 65.093 63.200 -0.057 0.000 1.122 75 S HN -0.038 nan 8.310 nan 0.000 0.468 76 N N 0.985 119.632 118.700 -0.088 0.000 2.503 76 N HA 0.384 5.121 4.740 -0.005 0.000 0.267 76 N C -0.752 174.745 175.510 -0.022 0.000 1.214 76 N CA 0.033 53.042 53.050 -0.068 0.000 0.959 76 N CB 1.112 39.578 38.487 -0.036 0.000 1.142 76 N HN 0.666 nan 8.380 nan 0.000 0.455 77 T N 0.738 115.297 114.554 0.007 0.000 2.841 77 T HA 0.149 4.496 4.350 -0.005 0.000 0.283 77 T C -0.154 174.571 174.700 0.042 0.000 1.000 77 T CA -0.823 61.296 62.100 0.031 0.000 0.977 77 T CB 1.451 70.354 68.868 0.059 0.000 0.979 77 T HN 0.407 nan 8.240 nan 0.000 0.446 78 Q N 1.371 121.190 119.800 0.032 0.000 2.274 78 Q HA 0.420 4.757 4.340 -0.005 0.000 0.280 78 Q C 1.011 177.038 176.000 0.046 0.000 1.047 78 Q CA 0.291 56.114 55.803 0.033 0.000 0.907 78 Q CB 0.044 28.795 28.738 0.022 0.000 1.171 78 Q HN 0.994 nan 8.270 nan 0.000 0.381 79 G N 1.799 110.629 108.800 0.050 0.000 2.175 79 G HA2 -0.319 3.638 3.960 -0.005 0.000 0.244 79 G HA3 -0.319 3.638 3.960 -0.005 0.000 0.244 79 G C -0.056 174.898 174.900 0.089 0.000 0.982 79 G CA 0.159 45.295 45.100 0.060 0.000 0.641 79 G HN 0.936 nan 8.290 nan 0.000 0.527 80 E N 0.474 120.740 120.200 0.109 0.000 2.408 80 E HA 0.582 4.929 4.350 -0.005 0.000 0.259 80 E C 0.065 176.754 176.600 0.149 0.000 1.110 80 E CA -0.226 56.278 56.400 0.173 0.000 0.929 80 E CB 0.556 30.388 29.700 0.221 0.000 0.971 80 E HN 0.137 nan 8.360 nan 0.000 0.438 81 M N 1.786 121.494 119.600 0.181 0.000 2.327 81 M HA 0.308 4.785 4.480 -0.005 0.000 0.298 81 M C -0.762 175.436 176.300 -0.170 0.000 1.065 81 M CA -0.687 54.602 55.300 -0.017 0.000 0.916 81 M CB 1.827 34.455 32.600 0.047 0.000 1.630 81 M HN 0.621 nan 8.290 nan 0.000 0.442 82 K N 2.246 122.329 120.400 -0.529 0.000 2.185 82 K HA 0.755 5.072 4.320 -0.005 0.000 0.269 82 K C -1.773 174.348 176.600 -0.799 0.000 0.987 82 K CA -0.122 55.735 56.287 -0.716 0.000 0.865 82 K CB 1.106 33.208 32.500 -0.662 0.000 1.090 82 K HN 0.475 nan 8.250 nan 0.000 0.450 83 F N 1.403 121.200 119.950 -0.256 0.000 2.588 83 F HA 0.356 4.881 4.527 -0.004 0.000 0.314 83 F C 0.263 175.991 175.800 -0.120 0.000 1.069 83 F CA -0.961 56.950 58.000 -0.149 0.000 0.931 83 F CB 1.782 40.717 39.000 -0.108 0.000 1.260 83 F HN 0.374 nan 8.300 nan 0.000 0.465 84 E N 0.690 120.948 120.200 0.096 0.000 2.254 84 E HA 0.498 4.845 4.350 -0.005 0.000 0.261 84 E C -1.060 175.563 176.600 0.039 0.000 1.051 84 E CA -0.755 55.671 56.400 0.043 0.000 0.902 84 E CB 2.343 32.047 29.700 0.006 0.000 1.168 84 E HN 0.224 nan 8.360 nan 0.000 0.423 85 V N 1.835 121.762 119.914 0.020 0.000 2.333 85 V HA 0.051 4.168 4.120 -0.005 0.000 0.274 85 V C 1.417 177.475 176.094 -0.059 0.000 1.028 85 V CA -0.086 62.191 62.300 -0.037 0.000 0.851 85 V CB 1.093 32.897 31.823 -0.031 0.000 1.000 85 V HN 0.727 nan 8.190 nan 0.000 0.456 86 E N 4.534 124.666 120.200 -0.113 0.000 2.107 86 E HA -0.033 4.314 4.350 -0.005 0.000 0.191 86 E C 0.748 177.285 176.600 -0.105 0.000 0.982 86 E CA 0.652 56.985 56.400 -0.112 0.000 0.809 86 E CB 0.300 29.902 29.700 -0.162 0.000 0.756 86 E HN 0.786 nan 8.360 nan 0.000 0.459 87 N N -0.409 118.207 118.700 -0.140 0.000 2.406 87 N HA 0.208 4.945 4.740 -0.005 0.000 0.283 87 N C -2.154 173.298 175.510 -0.096 0.000 1.074 87 N CA -0.577 52.422 53.050 -0.085 0.000 0.916 87 N CB 1.354 39.814 38.487 -0.045 0.000 1.639 87 N HN -0.028 nan 8.380 nan 0.000 0.485 88 L N 5.623 126.793 121.223 -0.089 0.000 2.295 88 L HA 0.582 4.919 4.340 -0.005 0.000 0.281 88 L C -1.287 175.528 176.870 -0.090 0.000 1.018 88 L CA -0.395 54.342 54.840 -0.172 0.000 0.841 88 L CB 0.719 42.630 42.059 -0.247 0.000 1.218 88 L HN 0.478 nan 8.230 nan 0.000 0.424 89 I N 6.377 126.918 120.570 -0.049 0.000 2.307 89 I HA 0.311 4.478 4.170 -0.005 0.000 0.289 89 I C -0.459 175.697 176.117 0.065 0.000 1.021 89 I CA -0.381 60.913 61.300 -0.009 0.000 1.224 89 I CB 0.887 38.844 38.000 -0.073 0.000 1.376 89 I HN 0.449 nan 8.210 nan 0.000 0.470 90 L N 5.284 126.557 121.223 0.084 0.000 2.344 90 L HA 0.414 4.751 4.340 -0.005 0.000 0.272 90 L C 0.023 177.035 176.870 0.236 0.000 1.035 90 L CA -0.899 54.023 54.840 0.137 0.000 0.807 90 L CB 1.254 43.362 42.059 0.083 0.000 1.237 90 L HN 0.514 nan 8.230 nan 0.000 0.442 91 H N 1.496 120.635 119.070 0.114 0.000 2.722 91 H HA 0.006 4.558 4.556 -0.005 0.000 0.328 91 H C 0.816 176.239 175.328 0.158 0.000 1.067 91 H CA 0.302 56.395 56.048 0.076 0.000 1.447 91 H CB 1.033 30.630 29.762 -0.275 0.000 1.469 91 H HN 0.487 nan 8.280 nan 0.000 0.544 92 K N 2.785 123.307 120.400 0.205 0.000 2.211 92 K HA -0.112 4.205 4.320 -0.005 0.000 0.203 92 K C 0.040 176.815 176.600 0.293 0.000 1.050 92 K CA 1.353 57.778 56.287 0.229 0.000 0.945 92 K CB 0.329 32.928 32.500 0.165 0.000 0.732 92 K HN 0.692 nan 8.250 nan 0.000 0.451 93 D N 0.051 120.732 120.400 0.468 0.000 2.395 93 D HA -0.046 4.591 4.640 -0.005 0.000 0.226 93 D C -0.480 175.934 176.300 0.191 0.000 1.146 93 D CA -0.131 54.044 54.000 0.291 0.000 0.830 93 D CB -0.219 40.741 40.800 0.266 0.000 0.958 93 D HN 0.197 nan 8.370 nan 0.000 0.501 94 Y N 2.641 123.023 120.300 0.136 0.000 2.497 94 Y HA 0.220 4.767 4.550 -0.005 0.000 0.334 94 Y C 0.261 176.197 175.900 0.060 0.000 1.199 94 Y CA -0.377 57.765 58.100 0.071 0.000 1.425 94 Y CB 0.556 39.068 38.460 0.086 0.000 1.291 94 Y HN -0.086 nan 8.280 nan 0.000 0.562 95 S N 3.988 119.122 115.700 -0.943 0.000 2.547 95 S HA 0.899 5.366 4.470 -0.005 0.000 0.270 95 S C -1.418 172.694 174.600 -0.814 0.000 1.150 95 S CA -0.561 57.212 58.200 -0.711 0.000 0.850 95 S CB 1.073 64.100 63.200 -0.288 0.000 1.118 95 S HN 1.230 nan 8.310 nan 0.000 0.461 96 A N 1.744 124.189 122.820 -0.626 0.000 2.384 96 A HA 0.799 5.116 4.320 -0.005 0.000 0.312 96 A C 0.981 178.294 177.584 -0.450 0.000 1.113 96 A CA -1.187 50.420 52.037 -0.717 0.000 0.779 96 A CB 0.511 19.034 19.000 -0.794 0.000 1.307 96 A HN 1.048 nan 8.150 nan 0.000 0.436 97 L N 0.690 121.684 121.223 -0.380 0.000 2.082 97 L HA -0.283 4.054 4.340 -0.005 0.000 0.223 97 L C 1.879 178.030 176.870 -1.197 0.000 1.086 97 L CA 1.815 56.329 54.840 -0.544 0.000 0.793 97 L CB -0.741 41.075 42.059 -0.405 0.000 0.896 97 L HN 0.818 nan 8.230 nan 0.000 0.441 98 A N -0.396 121.562 122.820 -1.436 0.000 2.477 98 A HA 0.122 4.439 4.320 -0.005 0.000 0.246 98 A C -0.217 176.594 177.584 -1.289 0.000 1.078 98 A CA 0.085 51.033 52.037 -1.816 0.000 0.770 98 A CB -0.188 18.165 19.000 -1.079 0.000 1.011 98 A HN 0.298 nan 8.150 nan 0.000 0.494 99 H N 2.514 120.859 119.070 -1.208 0.000 2.551 99 H HA 0.250 4.803 4.556 -0.005 0.000 0.321 99 H C -0.633 174.444 175.328 -0.418 0.000 1.028 99 H CA -0.446 55.263 56.048 -0.565 0.000 1.215 99 H CB 0.762 30.432 29.762 -0.154 0.000 1.414 99 H HN 0.752 nan 8.280 nan 0.000 0.480 100 H N 2.960 121.913 119.070 -0.195 0.000 2.487 100 H HA 0.038 4.591 4.556 -0.005 0.000 0.333 100 H C 0.596 175.892 175.328 -0.053 0.000 1.114 100 H CA -0.481 55.508 56.048 -0.098 0.000 1.310 100 H CB 1.067 30.732 29.762 -0.162 0.000 1.462 100 H HN 0.708 nan 8.280 nan 0.000 0.516 101 N N 1.628 120.372 118.700 0.074 0.000 2.727 101 N HA -0.203 4.534 4.740 -0.005 0.000 0.249 101 N C -0.538 174.871 175.510 -0.168 0.000 1.048 101 N CA 0.646 53.568 53.050 -0.214 0.000 0.714 101 N CB -0.957 37.247 38.487 -0.471 0.000 0.959 101 N HN 0.632 nan 8.380 nan 0.000 0.544 102 D N 1.133 121.521 120.400 -0.021 0.000 2.551 102 D HA 0.421 5.058 4.640 -0.005 0.000 0.223 102 D C 0.043 176.235 176.300 -0.179 0.000 1.144 102 D CA 0.086 54.135 54.000 0.082 0.000 1.025 102 D CB -0.212 40.745 40.800 0.262 0.000 1.085 102 D HN 0.474 nan 8.370 nan 0.000 0.506 103 I N 0.925 121.317 120.570 -0.297 0.000 2.722 103 I HA 0.628 4.795 4.170 -0.005 0.000 0.292 103 I C -1.864 174.150 176.117 -0.171 0.000 1.267 103 I CA -0.537 60.560 61.300 -0.339 0.000 1.036 103 I CB 1.688 39.246 38.000 -0.738 0.000 1.281 103 I HN 0.240 nan 8.210 nan 0.000 0.423 104 A N 7.230 130.077 122.820 0.045 0.000 2.572 104 A HA 0.850 5.167 4.320 -0.005 0.000 0.295 104 A C -2.098 175.624 177.584 0.229 0.000 1.072 104 A CA -0.556 51.602 52.037 0.202 0.000 0.691 104 A CB 1.850 20.945 19.000 0.159 0.000 1.291 104 A HN 0.625 nan 8.150 nan 0.000 0.404 105 L N 1.066 122.417 121.223 0.213 0.000 2.362 105 L HA 0.600 4.937 4.340 -0.005 0.000 0.275 105 L C -1.446 175.507 176.870 0.137 0.000 0.998 105 L CA -0.665 54.289 54.840 0.190 0.000 0.820 105 L CB 1.812 43.933 42.059 0.103 0.000 1.270 105 L HN 0.576 nan 8.230 nan 0.000 0.415 106 L N 3.955 125.255 121.223 0.129 0.000 2.343 106 L HA 0.423 4.760 4.340 -0.005 0.000 0.278 106 L C -0.153 176.626 176.870 -0.153 0.000 0.996 106 L CA -0.171 54.630 54.840 -0.066 0.000 0.831 106 L CB 1.597 43.547 42.059 -0.182 0.000 1.232 106 L HN 0.395 nan 8.230 nan 0.000 0.413 107 K N 4.857 125.004 120.400 -0.421 0.000 2.276 107 K HA 0.592 4.909 4.320 -0.005 0.000 0.285 107 K C -0.485 175.818 176.600 -0.494 0.000 1.062 107 K CA -0.436 55.299 56.287 -0.921 0.000 0.918 107 K CB 0.692 32.454 32.500 -1.229 0.000 1.055 107 K HN 0.666 nan 8.250 nan 0.000 0.477 108 I N 1.440 121.734 120.570 -0.460 0.000 2.707 108 I HA 0.653 4.820 4.170 -0.005 0.000 0.309 108 I C -0.580 175.431 176.117 -0.177 0.000 1.001 108 I CA -1.062 60.075 61.300 -0.272 0.000 1.129 108 I CB 1.761 39.548 38.000 -0.355 0.000 1.308 108 I HN 0.710 nan 8.210 nan 0.000 0.466 109 R N 1.837 122.369 120.500 0.054 0.000 2.728 109 R HA 0.522 4.859 4.340 -0.005 0.000 0.274 109 R C -1.092 175.350 176.300 0.236 0.000 1.030 109 R CA -1.116 55.069 56.100 0.140 0.000 0.876 109 R CB 0.776 31.076 30.300 -0.001 0.000 1.259 109 R HN 0.682 nan 8.270 nan 0.000 0.468 110 R N -0.016 120.505 120.500 0.036 0.000 2.305 110 R HA -0.229 4.108 4.340 -0.005 0.000 0.303 110 R C -0.221 176.159 176.300 0.134 0.000 0.969 110 R CA 1.226 57.363 56.100 0.061 0.000 1.020 110 R CB -0.489 29.846 30.300 0.058 0.000 0.784 110 R HN 0.611 nan 8.270 nan 0.000 0.428 111 c N 0.385 119.036 118.600 0.086 0.000 2.478 111 c HA 0.550 5.117 4.570 -0.005 0.000 0.379 111 c C 1.113 175.285 174.090 0.137 0.000 1.470 111 c CA -0.325 56.027 56.329 0.038 0.000 2.066 111 c CB 0.878 43.349 42.510 -0.064 0.000 2.001 111 c HN 0.847 nan 8.230 nan 0.000 0.550 112 A N 1.029 123.816 122.820 -0.054 0.000 2.483 112 A HA 0.384 4.701 4.320 -0.005 0.000 0.238 112 A C -0.240 177.409 177.584 0.108 0.000 1.070 112 A CA 0.314 52.398 52.037 0.077 0.000 0.770 112 A CB 0.140 19.060 19.000 -0.134 0.000 1.008 112 A HN 0.792 nan 8.150 nan 0.000 0.497 113 Q N 1.081 120.973 119.800 0.153 0.000 2.316 113 Q HA 0.437 4.774 4.340 -0.005 0.000 0.264 113 Q C -2.533 173.524 176.000 0.095 0.000 0.987 113 Q CA -1.862 54.002 55.803 0.102 0.000 0.852 113 Q CB 1.019 29.813 28.738 0.093 0.000 1.287 113 Q HN 0.481 nan 8.270 nan 0.000 0.448 114 P HA 0.096 nan 4.420 nan 0.000 0.266 114 P C -0.517 176.825 177.300 0.070 0.000 1.195 114 P CA 0.267 63.411 63.100 0.074 0.000 0.768 114 P CB 0.763 32.501 31.700 0.063 0.000 0.838 115 S N 0.978 116.721 115.700 0.072 0.000 2.727 115 S HA 0.376 4.843 4.470 -0.005 0.000 0.278 115 S C 0.628 175.261 174.600 0.057 0.000 1.186 115 S CA -0.942 57.295 58.200 0.061 0.000 0.836 115 S CB 1.272 64.512 63.200 0.065 0.000 1.186 115 S HN 0.317 nan 8.310 nan 0.000 0.499 116 R N 0.055 120.582 120.500 0.045 0.000 2.235 116 R HA 0.031 4.368 4.340 -0.005 0.000 0.213 116 R C 1.336 177.652 176.300 0.027 0.000 1.059 116 R CA 1.731 57.852 56.100 0.035 0.000 0.997 116 R CB -0.473 29.843 30.300 0.026 0.000 0.884 116 R HN 0.858 nan 8.270 nan 0.000 0.462 117 T N -3.149 111.428 114.554 0.039 0.000 3.044 117 T HA 0.336 4.683 4.350 -0.005 0.000 0.260 117 T C 0.539 175.273 174.700 0.056 0.000 1.019 117 T CA -0.320 61.800 62.100 0.034 0.000 0.921 117 T CB 0.308 69.206 68.868 0.050 0.000 1.053 117 T HN -0.021 nan 8.240 nan 0.000 0.533 118 I N 1.586 122.202 120.570 0.076 0.000 2.517 118 I HA 0.444 4.611 4.170 -0.005 0.000 0.280 118 I C -0.988 175.195 176.117 0.110 0.000 1.061 118 I CA -0.594 60.768 61.300 0.103 0.000 1.091 118 I CB 1.840 39.915 38.000 0.126 0.000 1.205 118 I HN 0.087 nan 8.210 nan 0.000 0.459 119 Q N 2.905 122.791 119.800 0.143 0.000 2.495 119 Q HA 0.540 4.876 4.340 -0.005 0.000 0.287 119 Q C -0.502 175.643 176.000 0.242 0.000 1.078 119 Q CA -0.959 54.952 55.803 0.180 0.000 0.793 119 Q CB 3.163 32.026 28.738 0.210 0.000 1.459 119 Q HN 0.668 nan 8.270 nan 0.000 0.422 120 T N -1.611 113.058 114.554 0.192 0.000 2.918 120 T HA 0.660 5.007 4.350 -0.005 0.000 0.283 120 T C -0.391 174.399 174.700 0.149 0.000 1.001 120 T CA -0.607 61.593 62.100 0.167 0.000 1.041 120 T CB 0.862 69.786 68.868 0.094 0.000 1.028 120 T HN 0.400 nan 8.240 nan 0.000 0.511 121 I N 0.955 121.549 120.570 0.040 0.000 2.493 121 I HA 0.490 4.657 4.170 -0.005 0.000 0.298 121 I C -0.077 175.958 176.117 -0.137 0.000 0.998 121 I CA -0.445 60.739 61.300 -0.194 0.000 1.137 121 I CB 1.991 39.684 38.000 -0.511 0.000 1.310 121 I HN 0.825 nan 8.210 nan 0.000 0.445 122 S N 6.532 122.134 115.700 -0.162 0.000 2.565 122 S HA 0.483 4.950 4.470 -0.005 0.000 0.276 122 S C -0.067 174.472 174.600 -0.102 0.000 1.326 122 S CA -0.511 57.627 58.200 -0.103 0.000 1.045 122 S CB 0.379 63.523 63.200 -0.093 0.000 0.918 122 S HN 0.474 nan 8.310 nan 0.000 0.505 123 L N 3.339 124.524 121.223 -0.063 0.000 2.421 123 L HA 0.406 4.743 4.340 -0.005 0.000 0.263 123 L C -1.991 174.849 176.870 -0.050 0.000 1.122 123 L CA -2.011 52.801 54.840 -0.047 0.000 0.804 123 L CB 0.348 42.390 42.059 -0.028 0.000 1.150 123 L HN 0.396 nan 8.230 nan 0.000 0.457 124 P HA 0.217 nan 4.420 nan 0.000 0.277 124 P C -1.026 176.246 177.300 -0.046 0.000 1.271 124 P CA -0.526 62.549 63.100 -0.042 0.000 0.795 124 P CB 0.725 32.408 31.700 -0.027 0.000 1.101 125 S N 0.140 115.811 115.700 -0.047 0.000 2.646 125 S HA 0.367 4.834 4.470 -0.005 0.000 0.276 125 S C 0.245 174.796 174.600 -0.082 0.000 1.222 125 S CA -0.518 57.648 58.200 -0.056 0.000 1.014 125 S CB 0.120 63.297 63.200 -0.040 0.000 0.991 125 S HN 0.322 nan 8.310 nan 0.000 0.533 126 M N 2.726 122.250 119.600 -0.126 0.000 2.336 126 M HA -0.020 4.457 4.480 -0.005 0.000 0.371 126 M C -0.209 176.003 176.300 -0.146 0.000 1.542 126 M CA 0.993 56.135 55.300 -0.264 0.000 0.959 126 M CB -1.510 30.933 32.600 -0.261 0.000 2.033 126 M HN 0.808 nan 8.290 nan 0.000 0.472 127 Y N 0.238 120.531 120.300 -0.011 0.000 3.721 127 Y HA -0.306 4.241 4.550 -0.005 0.000 0.218 127 Y C 0.437 176.326 175.900 -0.019 0.000 1.188 127 Y CA 0.231 58.328 58.100 -0.005 0.000 1.607 127 Y CB -1.721 36.735 38.460 -0.007 0.000 1.496 127 Y HN 0.722 nan 8.280 nan 0.000 0.626 128 N N 1.777 120.518 118.700 0.068 0.000 2.776 128 N HA 0.202 4.939 4.740 -0.005 0.000 0.245 128 N C -1.321 174.181 175.510 -0.014 0.000 1.121 128 N CA -0.403 52.658 53.050 0.018 0.000 0.852 128 N CB 0.574 39.059 38.487 -0.003 0.000 1.142 128 N HN 0.133 nan 8.380 nan 0.000 0.514 129 D N 1.577 121.957 120.400 -0.034 0.000 2.272 129 D HA 0.427 5.064 4.640 -0.005 0.000 0.247 129 D C -2.161 174.053 176.300 -0.144 0.000 0.990 129 D CA -1.194 52.761 54.000 -0.075 0.000 0.931 129 D CB 1.365 42.125 40.800 -0.066 0.000 1.195 129 D HN 0.311 nan 8.370 nan 0.000 0.477 130 P HA 0.046 nan 4.420 nan 0.000 0.269 130 P C -0.066 177.058 177.300 -0.293 0.000 1.215 130 P CA -0.285 62.716 63.100 -0.165 0.000 0.780 130 P CB 0.587 32.215 31.700 -0.119 0.000 0.898 131 Q N 1.210 120.866 119.800 -0.241 0.000 2.392 131 Q HA 0.146 4.483 4.340 -0.005 0.000 0.262 131 Q C -0.026 175.816 176.000 -0.263 0.000 1.003 131 Q CA 0.337 55.961 55.803 -0.298 0.000 0.888 131 Q CB 0.094 28.752 28.738 -0.134 0.000 1.260 131 Q HN 0.405 nan 8.270 nan 0.000 0.435 132 F N -0.186 119.762 119.950 -0.002 0.000 2.518 132 F HA 0.233 4.757 4.527 -0.005 0.000 0.359 132 F C 1.621 177.412 175.800 -0.015 0.000 1.118 132 F CA 1.149 59.146 58.000 -0.005 0.000 1.287 132 F CB 0.521 39.524 39.000 0.005 0.000 1.132 132 F HN 0.801 nan 8.300 nan 0.000 0.587 133 G N 1.205 110.106 108.800 0.168 0.000 2.213 133 G HA2 -0.238 3.718 3.960 -0.005 0.000 0.226 133 G HA3 -0.238 3.718 3.960 -0.005 0.000 0.226 133 G C 0.150 175.064 174.900 0.023 0.000 0.992 133 G CA -0.201 44.940 45.100 0.068 0.000 0.632 133 G HN 0.662 nan 8.290 nan 0.000 0.511 134 T N 2.289 116.852 114.554 0.016 0.000 2.901 134 T HA 0.505 4.852 4.350 -0.005 0.000 0.301 134 T C 0.648 175.334 174.700 -0.024 0.000 1.012 134 T CA 0.610 62.700 62.100 -0.017 0.000 1.135 134 T CB 1.377 70.221 68.868 -0.040 0.000 0.936 134 T HN 0.285 nan 8.240 nan 0.000 0.539 135 S N 1.896 117.578 115.700 -0.031 0.000 2.545 135 S HA 0.421 4.887 4.470 -0.005 0.000 0.275 135 S C 0.010 174.583 174.600 -0.045 0.000 1.299 135 S CA -0.743 57.434 58.200 -0.039 0.000 1.048 135 S CB 0.077 63.256 63.200 -0.035 0.000 0.938 135 S HN 0.787 nan 8.310 nan 0.000 0.496 136 c N 1.981 120.547 118.600 -0.057 0.000 3.080 136 c HA 0.674 5.241 4.570 -0.005 0.000 0.307 136 c C -0.228 173.829 174.090 -0.055 0.000 1.311 136 c CA -1.060 55.230 56.329 -0.065 0.000 1.533 136 c CB 1.532 43.979 42.510 -0.106 0.000 1.970 136 c HN 0.975 nan 8.230 nan 0.000 0.467 137 E N 1.298 121.480 120.200 -0.031 0.000 2.244 137 E HA 0.839 5.186 4.350 -0.005 0.000 0.266 137 E C -1.234 175.371 176.600 0.009 0.000 0.914 137 E CA -0.561 55.836 56.400 -0.005 0.000 0.794 137 E CB 1.618 31.339 29.700 0.036 0.000 1.210 137 E HN 0.723 nan 8.360 nan 0.000 0.414 138 I N -1.313 119.264 120.570 0.012 0.000 2.689 138 I HA 0.641 4.808 4.170 -0.005 0.000 0.299 138 I C -0.951 175.166 176.117 0.000 0.000 1.059 138 I CA -0.822 60.507 61.300 0.049 0.000 1.055 138 I CB 2.508 40.562 38.000 0.090 0.000 1.243 138 I HN 0.439 nan 8.210 nan 0.000 0.425 139 T N 2.436 116.987 114.554 -0.004 0.000 2.900 139 T HA 0.876 5.223 4.350 -0.005 0.000 0.295 139 T C -0.215 174.313 174.700 -0.287 0.000 1.044 139 T CA -0.768 61.203 62.100 -0.216 0.000 0.995 139 T CB 1.932 70.613 68.868 -0.312 0.000 1.072 139 T HN 1.244 nan 8.240 nan 0.000 0.473 140 G N 0.136 108.631 108.800 -0.509 0.000 2.368 140 G HA2 0.470 4.427 3.960 -0.005 0.000 0.293 140 G HA3 0.470 4.427 3.960 -0.005 0.000 0.293 140 G C -1.272 173.346 174.900 -0.470 0.000 1.467 140 G CA -0.718 44.147 45.100 -0.393 0.000 0.804 140 G HN 0.502 nan 8.290 nan 0.000 0.535 141 F N 1.397 121.235 119.950 -0.188 0.000 2.641 141 F HA 0.390 4.914 4.527 -0.005 0.000 0.302 141 F C 1.769 177.346 175.800 -0.372 0.000 1.098 141 F CA -0.023 57.789 58.000 -0.314 0.000 1.318 141 F CB 0.674 39.306 39.000 -0.613 0.000 1.035 141 F HN 0.633 nan 8.300 nan 0.000 0.551 142 G N 0.395 109.119 108.800 -0.127 0.000 2.684 142 G HA2 0.121 4.078 3.960 -0.005 0.000 0.255 142 G HA3 0.121 4.078 3.960 -0.005 0.000 0.255 142 G C -0.010 174.895 174.900 0.007 0.000 1.219 142 G CA -0.674 44.322 45.100 -0.173 0.000 0.901 142 G HN 0.115 nan 8.290 nan 0.000 0.548 143 K N -0.085 120.405 120.400 0.150 0.000 2.527 143 K HA 0.001 4.318 4.320 -0.005 0.000 0.278 143 K C 1.012 177.661 176.600 0.082 0.000 0.981 143 K CA 0.423 56.824 56.287 0.189 0.000 1.009 143 K CB 0.901 33.523 32.500 0.204 0.000 0.895 143 K HN 0.598 nan 8.250 nan 0.000 0.493 144 E N 0.898 121.139 120.200 0.068 0.000 2.400 144 E HA -0.040 4.307 4.350 -0.005 0.000 0.195 144 E C 0.205 176.821 176.600 0.027 0.000 1.012 144 E CA 0.280 56.692 56.400 0.020 0.000 0.875 144 E CB 0.263 29.974 29.700 0.020 0.000 0.859 144 E HN 0.399 nan 8.360 nan 0.000 0.498 145 N N -0.677 118.052 118.700 0.048 0.000 2.367 145 N HA 0.074 4.811 4.740 -0.005 0.000 0.278 145 N C -0.028 175.519 175.510 0.062 0.000 1.117 145 N CA -0.111 52.967 53.050 0.047 0.000 0.867 145 N CB 1.987 40.499 38.487 0.041 0.000 1.649 145 N HN -0.261 nan 8.380 nan 0.000 0.479 146 S N 0.265 116.000 115.700 0.058 0.000 2.400 146 S HA -0.136 4.330 4.470 -0.005 0.000 0.232 146 S C 1.663 176.305 174.600 0.071 0.000 1.025 146 S CA 2.096 60.335 58.200 0.065 0.000 0.993 146 S CB -0.235 62.998 63.200 0.054 0.000 0.808 146 S HN 0.823 nan 8.310 nan 0.000 0.478 147 T N -0.481 114.112 114.554 0.066 0.000 3.148 147 T HA 0.074 4.421 4.350 -0.005 0.000 0.253 147 T C 0.095 174.858 174.700 0.104 0.000 1.134 147 T CA -0.008 62.138 62.100 0.076 0.000 1.051 147 T CB -0.220 68.686 68.868 0.064 0.000 0.959 147 T HN 0.032 nan 8.240 nan 0.000 0.525 148 D N 1.649 122.101 120.400 0.085 0.000 2.341 148 D HA 0.214 4.851 4.640 -0.005 0.000 0.245 148 D C 0.496 176.851 176.300 0.091 0.000 1.106 148 D CA -0.392 53.642 54.000 0.056 0.000 0.905 148 D CB 0.777 41.585 40.800 0.013 0.000 1.202 148 D HN 0.558 nan 8.370 nan 0.000 0.426 149 Y N -0.473 119.822 120.300 -0.008 0.000 2.453 149 Y HA 0.431 4.978 4.550 -0.005 0.000 0.247 149 Y C -0.226 175.597 175.900 -0.129 0.000 1.124 149 Y CA -0.535 57.532 58.100 -0.054 0.000 1.243 149 Y CB 0.179 38.615 38.460 -0.041 0.000 1.213 149 Y HN 0.076 nan 8.280 nan 0.000 0.523 150 L N 0.687 121.607 121.223 -0.505 0.000 2.333 150 L HA 0.456 4.793 4.340 -0.005 0.000 0.269 150 L C -1.072 175.708 176.870 -0.150 0.000 1.010 150 L CA -1.384 53.206 54.840 -0.417 0.000 0.818 150 L CB 1.404 43.165 42.059 -0.497 0.000 1.306 150 L HN -0.099 nan 8.230 nan 0.000 0.430 151 Y N 1.173 121.443 120.300 -0.049 0.000 2.376 151 Y HA 0.406 4.952 4.550 -0.006 0.000 0.325 151 Y C -1.835 174.067 175.900 0.004 0.000 1.199 151 Y CA -3.059 55.039 58.100 -0.003 0.000 1.206 151 Y CB 0.103 38.563 38.460 0.000 0.000 1.229 151 Y HN 0.309 nan 8.280 nan 0.000 0.480 152 P HA 0.059 nan 4.420 nan 0.000 0.275 152 P C 0.072 177.497 177.300 0.208 0.000 1.228 152 P CA -0.128 63.105 63.100 0.222 0.000 0.786 152 P CB 1.514 33.388 31.700 0.290 0.000 0.927 153 E N 1.177 121.460 120.200 0.139 0.000 2.216 153 E HA -0.125 4.222 4.350 -0.005 0.000 0.192 153 E C 0.642 177.345 176.600 0.173 0.000 0.988 153 E CA 1.127 57.572 56.400 0.074 0.000 0.834 153 E CB 0.005 29.707 29.700 0.004 0.000 0.772 153 E HN 0.422 nan 8.360 nan 0.000 0.479 154 Q N 0.009 119.952 119.800 0.238 0.000 2.274 154 Q HA 0.373 4.710 4.340 -0.005 0.000 0.260 154 Q C -1.131 175.074 176.000 0.341 0.000 0.974 154 Q CA -0.850 55.117 55.803 0.272 0.000 0.876 154 Q CB 1.147 29.903 28.738 0.029 0.000 1.297 154 Q HN 0.211 nan 8.270 nan 0.000 0.446 155 L N 2.972 124.236 121.223 0.070 0.000 2.514 155 L HA 0.201 4.538 4.340 -0.005 0.000 0.280 155 L C -0.865 175.847 176.870 -0.263 0.000 1.223 155 L CA 1.142 55.656 54.840 -0.543 0.000 0.864 155 L CB 0.232 41.869 42.059 -0.704 0.000 1.118 155 L HN 0.681 nan 8.230 nan 0.000 0.494 156 K N 5.348 125.497 120.400 -0.418 0.000 2.400 156 K HA 0.790 5.107 4.320 -0.005 0.000 0.246 156 K C -1.062 175.334 176.600 -0.340 0.000 0.995 156 K CA -0.868 55.204 56.287 -0.358 0.000 0.840 156 K CB 2.221 34.477 32.500 -0.407 0.000 1.293 156 K HN 0.722 nan 8.250 nan 0.000 0.445 157 M N -1.664 117.779 119.600 -0.262 0.000 2.578 157 M HA 0.569 5.046 4.480 -0.005 0.000 0.276 157 M C -0.962 175.252 176.300 -0.143 0.000 1.245 157 M CA -0.573 54.613 55.300 -0.189 0.000 0.871 157 M CB 2.496 35.000 32.600 -0.159 0.000 1.722 157 M HN 0.486 nan 8.290 nan 0.000 0.473 158 T N 0.355 114.852 114.554 -0.095 0.000 2.739 158 T HA 0.742 5.089 4.350 -0.005 0.000 0.303 158 T C -1.964 172.707 174.700 -0.048 0.000 1.389 158 T CA -0.543 61.514 62.100 -0.073 0.000 1.001 158 T CB 2.043 70.868 68.868 -0.071 0.000 1.436 158 T HN 0.700 nan 8.240 nan 0.000 0.500 159 V N 2.889 122.776 119.914 -0.046 0.000 2.495 159 V HA 0.797 4.914 4.120 -0.005 0.000 0.298 159 V C -0.075 175.990 176.094 -0.050 0.000 1.031 159 V CA -0.535 61.739 62.300 -0.043 0.000 0.871 159 V CB 1.273 33.072 31.823 -0.040 0.000 0.988 159 V HN 0.831 nan 8.190 nan 0.000 0.432 160 V N 2.047 121.928 119.914 -0.056 0.000 3.102 160 V HA 0.719 4.835 4.120 -0.005 0.000 0.312 160 V C -0.748 175.303 176.094 -0.071 0.000 1.135 160 V CA -1.152 61.109 62.300 -0.064 0.000 1.022 160 V CB 2.227 34.026 31.823 -0.040 0.000 1.056 160 V HN 0.749 nan 8.190 nan 0.000 0.436 161 K N 1.696 122.051 120.400 -0.074 0.000 2.164 161 K HA 0.636 4.953 4.320 -0.005 0.000 0.258 161 K C -1.365 175.224 176.600 -0.018 0.000 0.951 161 K CA -0.893 55.363 56.287 -0.051 0.000 0.844 161 K CB 1.903 34.366 32.500 -0.062 0.000 1.099 161 K HN 0.464 nan 8.250 nan 0.000 0.435 162 L N 3.319 124.559 121.223 0.029 0.000 2.416 162 L HA 0.242 4.579 4.340 -0.005 0.000 0.272 162 L C 0.045 177.013 176.870 0.163 0.000 1.161 162 L CA 0.478 55.392 54.840 0.123 0.000 0.845 162 L CB 0.128 42.304 42.059 0.195 0.000 1.119 162 L HN 0.477 nan 8.230 nan 0.000 0.464 163 I N 1.645 122.281 120.570 0.110 0.000 2.493 163 I HA 0.303 4.470 4.170 -0.005 0.000 0.298 163 I C 0.372 176.238 176.117 -0.419 0.000 0.998 163 I CA -0.651 60.622 61.300 -0.046 0.000 1.137 163 I CB 1.973 39.975 38.000 0.004 0.000 1.310 163 I HN 0.718 nan 8.210 nan 0.000 0.445 164 S N 3.896 119.165 115.700 -0.719 0.000 2.579 164 S HA 0.004 4.471 4.470 -0.005 0.000 0.275 164 S C 1.180 175.341 174.600 -0.733 0.000 1.345 164 S CA -0.128 57.212 58.200 -1.433 0.000 1.031 164 S CB 0.576 63.337 63.200 -0.732 0.000 0.892 164 S HN 0.805 nan 8.310 nan 0.000 0.529 165 H N 2.226 120.870 119.070 -0.710 0.000 2.421 165 H HA -0.103 4.450 4.556 -0.005 0.000 0.298 165 H C 2.293 177.505 175.328 -0.193 0.000 1.087 165 H CA 1.765 57.652 56.048 -0.267 0.000 1.330 165 H CB -0.032 29.669 29.762 -0.102 0.000 1.388 165 H HN 0.786 nan 8.280 nan 0.000 0.526 166 R N 0.867 121.192 120.500 -0.292 0.000 2.073 166 R HA -0.144 4.193 4.340 -0.005 0.000 0.234 166 R C 2.371 178.485 176.300 -0.310 0.000 1.134 166 R CA 1.796 57.730 56.100 -0.276 0.000 0.952 166 R CB -0.199 30.006 30.300 -0.159 0.000 0.850 166 R HN 0.473 nan 8.270 nan 0.000 0.433 167 E N -0.346 119.651 120.200 -0.339 0.000 2.072 167 E HA -0.202 4.145 4.350 -0.005 0.000 0.191 167 E C 1.846 178.062 176.600 -0.640 0.000 0.985 167 E CA 1.202 57.327 56.400 -0.458 0.000 0.801 167 E CB -0.134 29.325 29.700 -0.401 0.000 0.750 167 E HN 0.403 nan 8.360 nan 0.000 0.452 168 c N 0.894 119.266 118.600 -0.380 0.000 2.448 168 c HA 0.000 4.567 4.570 -0.005 0.000 0.280 168 c C 1.819 175.878 174.090 -0.052 0.000 1.398 168 c CA 0.313 56.561 56.329 -0.135 0.000 1.774 168 c CB -0.850 41.690 42.510 0.050 0.000 1.888 168 c HN 0.403 nan 8.230 nan 0.000 0.519 169 Q N -0.067 119.610 119.800 -0.205 0.000 3.247 169 Q HA 0.064 4.401 4.340 -0.005 0.000 0.326 169 Q C 0.808 176.746 176.000 -0.103 0.000 1.402 169 Q CA -0.136 55.573 55.803 -0.156 0.000 0.994 169 Q CB -0.466 28.059 28.738 -0.355 0.000 1.647 169 Q HN 0.645 nan 8.270 nan 0.000 0.523 170 H N -0.304 118.813 119.070 0.078 0.000 2.527 170 H HA -0.335 4.218 4.556 -0.005 0.000 0.258 170 H C 0.087 175.370 175.328 -0.074 0.000 1.066 170 H CA 1.961 58.014 56.048 0.009 0.000 0.907 170 H CB -0.416 29.341 29.762 -0.009 0.000 1.274 170 H HN 0.557 nan 8.280 nan 0.000 0.480 171 Y N -1.205 119.042 120.300 -0.089 0.000 2.976 171 Y HA -0.002 4.545 4.550 -0.005 0.000 0.214 171 Y C 1.806 177.497 175.900 -0.347 0.000 0.927 171 Y CA 0.829 58.759 58.100 -0.282 0.000 1.000 171 Y CB -0.535 37.813 38.460 -0.186 0.000 1.069 171 Y HN -0.052 nan 8.280 nan 0.000 0.462 172 Y N -0.338 120.116 120.300 0.257 0.000 2.527 172 Y HA 0.382 4.929 4.550 -0.005 0.000 0.247 172 Y C 1.216 177.203 175.900 0.145 0.000 1.138 172 Y CA -0.241 57.982 58.100 0.206 0.000 1.228 172 Y CB 0.271 38.901 38.460 0.284 0.000 1.252 172 Y HN 0.517 nan 8.280 nan 0.000 0.531 173 G N 0.559 109.485 108.800 0.210 0.000 2.582 173 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.288 173 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.288 173 G C 1.255 176.223 174.900 0.113 0.000 1.247 173 G CA 0.522 45.689 45.100 0.112 0.000 0.972 173 G HN 0.216 nan 8.290 nan 0.000 0.557 174 S N 0.856 116.609 115.700 0.088 0.000 2.603 174 S HA 0.062 4.528 4.470 -0.005 0.000 0.229 174 S C 1.850 176.528 174.600 0.130 0.000 0.972 174 S CA 1.599 59.852 58.200 0.089 0.000 0.935 174 S CB -0.082 63.152 63.200 0.057 0.000 0.769 174 S HN 0.585 nan 8.310 nan 0.000 0.536 175 E N 1.182 121.476 120.200 0.157 0.000 2.150 175 E HA -0.065 4.282 4.350 -0.005 0.000 0.193 175 E C 0.657 177.396 176.600 0.233 0.000 0.985 175 E CA 0.628 57.115 56.400 0.144 0.000 0.814 175 E CB -0.124 29.638 29.700 0.104 0.000 0.752 175 E HN 0.463 nan 8.360 nan 0.000 0.466 176 V N 0.786 120.890 119.914 0.317 0.000 2.498 176 V HA 0.285 4.402 4.120 -0.005 0.000 0.279 176 V C 0.282 176.583 176.094 0.345 0.000 1.048 176 V CA -0.635 61.880 62.300 0.358 0.000 0.967 176 V CB 1.042 33.068 31.823 0.339 0.000 0.988 176 V HN 0.069 nan 8.190 nan 0.000 0.473 177 T N 0.429 115.157 114.554 0.291 0.000 2.919 177 T HA 0.425 4.772 4.350 -0.005 0.000 0.282 177 T C 1.128 175.830 174.700 0.004 0.000 1.020 177 T CA 0.140 62.358 62.100 0.196 0.000 0.994 177 T CB 1.341 70.294 68.868 0.141 0.000 1.180 177 T HN 0.983 nan 8.240 nan 0.000 0.566 178 T N -2.044 112.388 114.554 -0.205 0.000 3.118 178 T HA 0.128 4.475 4.350 -0.005 0.000 0.260 178 T C 1.180 175.783 174.700 -0.160 0.000 1.139 178 T CA 0.312 62.217 62.100 -0.324 0.000 1.085 178 T CB -0.383 68.294 68.868 -0.318 0.000 0.934 178 T HN 0.658 nan 8.240 nan 0.000 0.518 179 K N 0.423 120.744 120.400 -0.131 0.000 2.417 179 K HA 0.341 4.658 4.320 -0.005 0.000 0.196 179 K C 0.199 176.876 176.600 0.128 0.000 1.023 179 K CA 0.156 56.376 56.287 -0.111 0.000 1.122 179 K CB 0.034 32.429 32.500 -0.174 0.000 0.850 179 K HN 0.462 nan 8.250 nan 0.000 0.521 180 M N 0.868 120.539 119.600 0.118 0.000 2.644 180 M HA 0.441 4.918 4.480 -0.005 0.000 0.304 180 M C -0.931 175.467 176.300 0.164 0.000 1.215 180 M CA -0.817 54.580 55.300 0.162 0.000 0.871 180 M CB 2.222 34.928 32.600 0.177 0.000 1.740 180 M HN -0.154 nan 8.290 nan 0.000 0.464 181 L N 0.880 122.212 121.223 0.182 0.000 2.386 181 L HA 0.585 4.922 4.340 -0.005 0.000 0.271 181 L C -1.300 175.702 176.870 0.220 0.000 0.993 181 L CA -0.767 54.200 54.840 0.212 0.000 0.819 181 L CB 2.285 44.469 42.059 0.208 0.000 1.294 181 L HN 0.772 nan 8.230 nan 0.000 0.414 182 c N 2.537 121.250 118.600 0.187 0.000 2.358 182 c HA 0.931 5.497 4.570 -0.005 0.000 0.342 182 c C 0.389 174.592 174.090 0.187 0.000 1.234 182 c CA -0.456 55.989 56.329 0.194 0.000 1.969 182 c CB 0.894 43.508 42.510 0.174 0.000 2.346 182 c HN 0.880 nan 8.230 nan 0.000 0.525 183 A N 1.680 124.639 122.820 0.231 0.000 2.547 183 A HA 0.989 5.306 4.320 -0.005 0.000 0.297 183 A C -0.513 177.159 177.584 0.147 0.000 1.056 183 A CA 0.342 52.453 52.037 0.122 0.000 0.688 183 A CB 1.325 20.294 19.000 -0.051 0.000 1.282 183 A HN 1.703 nan 8.150 nan 0.000 0.400 184 A N 0.130 122.964 122.820 0.023 0.000 5.450 184 A HA 0.605 4.922 4.320 -0.005 0.000 0.198 184 A C 0.351 177.815 177.584 -0.199 0.000 0.883 184 A CA 0.432 52.442 52.037 -0.045 0.000 0.784 184 A CB -0.705 18.265 19.000 -0.050 0.000 2.043 184 A HN 1.063 nan 8.150 nan 0.000 0.994 185 Q N -1.357 118.212 119.800 -0.384 0.000 2.114 185 Q HA -0.337 4.000 4.340 -0.005 0.000 0.204 185 Q C -0.627 175.377 176.000 0.006 0.000 0.935 185 Q CA 2.045 57.759 55.803 -0.148 0.000 1.169 185 Q CB -1.120 27.588 28.738 -0.051 0.000 1.688 185 Q HN 0.717 nan 8.270 nan 0.000 0.540 186 W N -2.212 119.079 121.300 -0.015 0.000 5.121 186 W HA -0.298 4.359 4.660 -0.006 0.000 0.372 186 W C 0.950 177.457 176.519 -0.020 0.000 1.394 186 W CA 0.620 57.952 57.345 -0.023 0.000 0.885 186 W CB -1.362 28.073 29.460 -0.042 0.000 2.520 186 W HN 0.097 nan 8.180 nan 0.000 1.455 187 K N -1.245 119.215 120.400 0.100 0.000 2.313 187 K HA 0.176 4.493 4.320 -0.005 0.000 0.197 187 K C 1.033 177.656 176.600 0.038 0.000 1.061 187 K CA 0.929 57.255 56.287 0.064 0.000 0.980 187 K CB 0.542 33.058 32.500 0.027 0.000 0.888 187 K HN 0.099 nan 8.250 nan 0.000 0.502 188 T N 0.623 115.189 114.554 0.019 0.000 2.885 188 T HA 0.469 4.816 4.350 -0.005 0.000 0.285 188 T C -1.681 173.037 174.700 0.030 0.000 1.019 188 T CA -0.462 61.642 62.100 0.006 0.000 1.010 188 T CB 1.418 70.271 68.868 -0.026 0.000 1.022 188 T HN 0.018 nan 8.240 nan 0.000 0.466 189 D N 0.232 120.652 120.400 0.034 0.000 2.764 189 D HA 0.319 4.956 4.640 -0.005 0.000 0.293 189 D C -0.815 175.517 176.300 0.054 0.000 1.287 189 D CA -0.266 53.775 54.000 0.067 0.000 0.768 189 D CB 1.464 42.322 40.800 0.096 0.000 1.288 189 D HN 0.612 nan 8.370 nan 0.000 0.426 190 S N -0.444 115.303 115.700 0.077 0.000 2.652 190 S HA 0.762 5.229 4.470 -0.005 0.000 0.270 190 S C 0.099 174.719 174.600 0.033 0.000 1.243 190 S CA -0.457 57.775 58.200 0.053 0.000 0.999 190 S CB 1.515 64.756 63.200 0.068 0.000 0.973 190 S HN 0.674 nan 8.310 nan 0.000 0.544 191 c N 0.058 118.676 118.600 0.030 0.000 3.335 191 c HA 0.496 5.063 4.570 -0.005 0.000 0.356 191 c C -0.727 173.398 174.090 0.059 0.000 1.570 191 c CA -0.573 55.784 56.329 0.046 0.000 1.271 191 c CB 1.262 43.808 42.510 0.060 0.000 1.873 191 c HN 1.073 nan 8.230 nan 0.000 0.439 192 Q N 0.473 120.330 119.800 0.095 0.000 2.283 192 Q HA 0.372 4.709 4.340 -0.005 0.000 0.301 192 Q C 1.026 177.119 176.000 0.155 0.000 1.063 192 Q CA 1.769 57.654 55.803 0.136 0.000 0.952 192 Q CB 0.220 29.066 28.738 0.179 0.000 1.166 192 Q HN 1.609 nan 8.270 nan 0.000 0.381 193 G N 3.908 112.768 108.800 0.100 0.000 2.232 193 G HA2 -0.196 3.760 3.960 -0.005 0.000 0.226 193 G HA3 -0.196 3.760 3.960 -0.005 0.000 0.226 193 G C 0.332 175.219 174.900 -0.023 0.000 0.996 193 G CA 0.204 45.239 45.100 -0.109 0.000 0.626 193 G HN 0.742 nan 8.290 nan 0.000 0.509 194 D N 1.136 121.553 120.400 0.029 0.000 2.339 194 D HA 0.219 4.856 4.640 -0.005 0.000 0.217 194 D C 1.258 177.612 176.300 0.090 0.000 1.050 194 D CA 0.577 54.623 54.000 0.076 0.000 0.856 194 D CB 0.236 41.065 40.800 0.048 0.000 0.922 194 D HN 0.354 nan 8.370 nan 0.000 0.518 195 S N -0.432 115.302 115.700 0.056 0.000 2.561 195 S HA 0.255 4.722 4.470 -0.005 0.000 0.294 195 S C 1.620 176.191 174.600 -0.048 0.000 1.294 195 S CA 0.836 59.050 58.200 0.023 0.000 1.055 195 S CB 0.925 64.160 63.200 0.058 0.000 0.819 195 S HN 0.479 nan 8.310 nan 0.000 0.503 196 G N 2.029 110.792 108.800 -0.061 0.000 2.267 196 G HA2 -0.221 3.735 3.960 -0.005 0.000 0.257 196 G HA3 -0.221 3.735 3.960 -0.005 0.000 0.257 196 G C 0.491 175.428 174.900 0.061 0.000 0.998 196 G CA 0.106 45.173 45.100 -0.056 0.000 0.620 196 G HN 1.161 nan 8.290 nan 0.000 0.529 197 G N 1.027 109.917 108.800 0.149 0.000 2.667 197 G HA2 0.525 4.482 3.960 -0.005 0.000 0.250 197 G HA3 0.525 4.482 3.960 -0.005 0.000 0.250 197 G C -1.857 173.200 174.900 0.261 0.000 1.212 197 G CA -0.006 45.264 45.100 0.283 0.000 0.874 197 G HN 0.419 nan 8.290 nan 0.000 0.561 198 P HA 0.274 nan 4.420 nan 0.000 0.288 198 P C -0.998 176.409 177.300 0.178 0.000 1.267 198 P CA -0.605 62.638 63.100 0.238 0.000 0.815 198 P CB 1.955 33.836 31.700 0.301 0.000 0.989 199 L N 4.817 126.085 121.223 0.075 0.000 2.301 199 L HA 0.340 4.677 4.340 -0.005 0.000 0.278 199 L C -1.039 175.787 176.870 -0.073 0.000 1.022 199 L CA -0.591 54.200 54.840 -0.081 0.000 0.854 199 L CB 0.822 42.678 42.059 -0.338 0.000 1.226 199 L HN 0.033 nan 8.230 nan 0.000 0.429 200 V N 4.355 124.244 119.914 -0.041 0.000 2.427 200 V HA 0.502 4.619 4.120 -0.005 0.000 0.286 200 V C -0.179 175.870 176.094 -0.076 0.000 1.034 200 V CA -0.367 61.885 62.300 -0.080 0.000 0.893 200 V CB 1.253 33.040 31.823 -0.060 0.000 0.982 200 V HN 0.879 nan 8.190 nan 0.000 0.452 201 c N 2.771 121.313 118.600 -0.097 0.000 2.634 201 c HA 0.565 5.131 4.570 -0.005 0.000 0.313 201 c C 0.598 174.642 174.090 -0.076 0.000 1.198 201 c CA -0.773 55.509 56.329 -0.078 0.000 1.605 201 c CB 1.690 44.151 42.510 -0.081 0.000 2.196 201 c HN 0.817 nan 8.230 nan 0.000 0.486 202 S N 2.112 117.779 115.700 -0.055 0.000 2.422 202 S HA 0.465 4.932 4.470 -0.005 0.000 0.283 202 S C -0.660 173.909 174.600 -0.051 0.000 1.163 202 S CA -0.250 57.921 58.200 -0.048 0.000 1.054 202 S CB -0.249 62.934 63.200 -0.028 0.000 0.967 202 S HN 0.641 nan 8.310 nan 0.000 0.499 203 L N 5.660 126.850 121.223 -0.056 0.000 2.301 203 L HA 0.389 4.726 4.340 -0.005 0.000 0.278 203 L C -0.147 176.697 176.870 -0.043 0.000 1.022 203 L CA -0.288 54.520 54.840 -0.053 0.000 0.854 203 L CB 0.490 42.513 42.059 -0.060 0.000 1.226 203 L HN 0.880 nan 8.230 nan 0.000 0.429 204 Q N 3.234 123.013 119.800 -0.036 0.000 2.459 204 Q HA -0.216 4.121 4.340 -0.005 0.000 0.322 204 Q C 0.997 176.982 176.000 -0.024 0.000 1.427 204 Q CA 0.734 56.520 55.803 -0.028 0.000 0.861 204 Q CB -1.406 27.315 28.738 -0.028 0.000 1.137 204 Q HN 1.156 nan 8.270 nan 0.000 0.394 205 G N -0.068 108.719 108.800 -0.022 0.000 2.175 205 G HA2 -0.400 3.557 3.960 -0.005 0.000 0.265 205 G HA3 -0.400 3.557 3.960 -0.005 0.000 0.265 205 G C 0.058 174.948 174.900 -0.017 0.000 0.979 205 G CA 0.704 45.795 45.100 -0.015 0.000 0.663 205 G HN 0.474 nan 8.290 nan 0.000 0.533 206 R N -0.202 120.280 120.500 -0.030 0.000 2.534 206 R HA 0.609 4.946 4.340 -0.005 0.000 0.301 206 R C 0.431 176.692 176.300 -0.065 0.000 0.961 206 R CA -1.156 54.920 56.100 -0.040 0.000 0.871 206 R CB 0.378 30.653 30.300 -0.042 0.000 1.170 206 R HN 0.064 nan 8.270 nan 0.000 0.446 207 M N 3.307 122.855 119.600 -0.085 0.000 2.227 207 M HA 0.161 4.637 4.480 -0.005 0.000 0.349 207 M C -0.527 175.645 176.300 -0.214 0.000 1.443 207 M CA 0.497 55.704 55.300 -0.155 0.000 1.110 207 M CB 0.738 33.212 32.600 -0.211 0.000 1.773 207 M HN 0.558 nan 8.290 nan 0.000 0.463 208 T N 3.811 118.246 114.554 -0.198 0.000 2.876 208 T HA 0.444 4.790 4.350 -0.005 0.000 0.289 208 T C -0.103 174.479 174.700 -0.196 0.000 1.014 208 T CA -0.713 61.278 62.100 -0.182 0.000 0.986 208 T CB 2.128 70.928 68.868 -0.113 0.000 1.021 208 T HN 0.584 nan 8.240 nan 0.000 0.458 209 L N 3.458 124.569 121.223 -0.187 0.000 2.454 209 L HA 0.196 4.533 4.340 -0.005 0.000 0.284 209 L C 0.855 177.685 176.870 -0.067 0.000 1.139 209 L CA 0.256 55.011 54.840 -0.142 0.000 0.911 209 L CB 0.191 42.182 42.059 -0.114 0.000 1.262 209 L HN 0.821 nan 8.230 nan 0.000 0.453 210 T N 2.492 117.008 114.554 -0.062 0.000 3.009 210 T HA 0.180 4.527 4.350 -0.005 0.000 0.258 210 T C 0.664 175.372 174.700 0.014 0.000 1.063 210 T CA 0.639 62.721 62.100 -0.031 0.000 1.139 210 T CB 0.441 69.274 68.868 -0.059 0.000 0.890 210 T HN 0.722 nan 8.240 nan 0.000 0.471 211 G N 0.018 108.826 108.800 0.014 0.000 2.682 211 G HA2 0.677 4.634 3.960 -0.005 0.000 0.290 211 G HA3 0.677 4.634 3.960 -0.005 0.000 0.290 211 G C -1.950 173.044 174.900 0.157 0.000 1.425 211 G CA -0.822 44.336 45.100 0.097 0.000 0.807 211 G HN 0.238 nan 8.290 nan 0.000 0.482 212 I N 0.505 121.212 120.570 0.229 0.000 2.498 212 I HA 0.279 4.446 4.170 -0.005 0.000 0.290 212 I C -0.005 176.245 176.117 0.222 0.000 1.032 212 I CA -1.082 60.335 61.300 0.195 0.000 1.073 212 I CB 2.369 40.413 38.000 0.074 0.000 1.251 212 I HN 0.162 nan 8.210 nan 0.000 0.426 213 V N 5.009 125.040 119.914 0.195 0.000 2.475 213 V HA -0.047 4.069 4.120 -0.005 0.000 0.292 213 V C 0.886 176.928 176.094 -0.086 0.000 1.003 213 V CA 0.870 63.126 62.300 -0.074 0.000 1.120 213 V CB 0.722 32.555 31.823 0.016 0.000 0.937 213 V HN 0.988 nan 8.190 nan 0.000 0.476 214 S N 5.297 120.869 115.700 -0.213 0.000 3.066 214 S HA 0.329 4.796 4.470 -0.005 0.000 0.235 214 S C 0.011 174.596 174.600 -0.026 0.000 0.995 214 S CA -0.005 58.192 58.200 -0.006 0.000 0.835 214 S CB 0.528 63.787 63.200 0.097 0.000 0.814 214 S HN 0.872 nan 8.310 nan 0.000 0.594 215 W N -0.050 121.065 121.300 -0.309 0.000 2.959 215 W HA 0.633 5.289 4.660 -0.006 0.000 0.358 215 W C -0.661 175.713 176.519 -0.241 0.000 1.228 215 W CA -0.567 56.593 57.345 -0.308 0.000 1.183 215 W CB 0.422 29.703 29.460 -0.298 0.000 1.467 215 W HN 0.628 nan 8.180 nan 0.000 0.578 216 G N 1.313 110.223 108.800 0.183 0.000 2.404 216 G HA2 0.385 4.342 3.960 -0.005 0.000 0.298 216 G HA3 0.385 4.342 3.960 -0.005 0.000 0.298 216 G C -1.958 173.090 174.900 0.248 0.000 1.577 216 G CA -1.113 44.037 45.100 0.084 0.000 0.847 216 G HN 0.712 nan 8.290 nan 0.000 0.598 220 c N -0.564 118.072 118.600 0.060 0.000 2.642 220 c HA 0.743 5.310 4.570 -0.005 0.000 0.344 220 c C 0.983 175.113 174.090 0.066 0.000 1.110 220 c CA 0.543 56.911 56.329 0.065 0.000 1.298 220 c CB 0.402 42.948 42.510 0.060 0.000 1.827 220 c HN 2.587 nan 8.230 nan 0.000 0.467 221 A N 2.404 125.282 122.820 0.096 0.000 2.847 221 A HA -0.180 4.137 4.320 -0.005 0.000 0.263 221 A C 0.433 178.076 177.584 0.099 0.000 1.391 221 A CA 1.564 53.677 52.037 0.125 0.000 0.866 221 A CB -2.039 17.015 19.000 0.091 0.000 1.057 221 A HN 0.832 nan 8.150 nan 0.000 0.673 222 L N -1.424 119.815 121.223 0.026 0.000 2.564 222 L HA 0.191 4.528 4.340 -0.005 0.000 0.158 222 L C 1.623 178.282 176.870 -0.351 0.000 1.506 222 L CA 0.147 54.919 54.840 -0.114 0.000 3.117 222 L CB -0.482 41.504 42.059 -0.121 0.000 2.996 222 L HN 0.382 nan 8.230 nan 0.000 0.992 223 D N 0.575 119.591 120.400 -2.306 0.000 3.198 223 D HA -0.194 4.443 4.640 -0.005 0.000 0.194 223 D C -0.078 175.487 176.300 -1.225 0.000 1.219 223 D CA 1.299 54.273 54.000 -1.710 0.000 0.742 223 D CB -0.618 39.447 40.800 -1.226 0.000 0.962 223 D HN 0.217 nan 8.370 nan 0.000 0.387 224 K N 0.110 120.032 120.400 -0.797 0.000 2.679 224 K HA 0.319 4.636 4.320 -0.005 0.000 0.188 224 K C -2.534 174.066 176.600 -0.001 0.000 1.055 224 K CA -1.576 54.441 56.287 -0.449 0.000 1.006 224 K CB 1.735 34.093 32.500 -0.237 0.000 1.317 224 K HN 0.032 nan 8.250 nan 0.000 0.584 225 P HA 0.044 nan 4.420 nan 0.000 0.272 225 P C 0.475 177.926 177.300 0.251 0.000 1.240 225 P CA -0.216 63.085 63.100 0.334 0.000 0.791 225 P CB 0.670 32.588 31.700 0.363 0.000 0.978 226 G N -0.105 108.796 108.800 0.167 0.000 2.467 226 G HA2 0.455 4.412 3.960 -0.005 0.000 0.257 226 G HA3 0.455 4.412 3.960 -0.005 0.000 0.257 226 G C -0.889 173.886 174.900 -0.208 0.000 1.227 226 G CA -0.299 44.764 45.100 -0.062 0.000 0.835 226 G HN 0.333 nan 8.290 nan 0.000 0.556 227 V N 1.839 121.332 119.914 -0.703 0.000 2.459 227 V HA 0.476 4.593 4.120 -0.005 0.000 0.295 227 V C -1.010 174.618 176.094 -0.776 0.000 1.029 227 V CA -0.703 61.134 62.300 -0.771 0.000 0.874 227 V CB 1.061 31.860 31.823 -1.707 0.000 0.985 227 V HN 0.633 nan 8.190 nan 0.000 0.438 228 Y N 0.613 120.799 120.300 -0.190 0.000 2.485 228 Y HA 0.500 5.047 4.550 -0.006 0.000 0.345 228 Y C 0.764 176.666 175.900 0.003 0.000 0.998 228 Y CA -0.976 57.085 58.100 -0.064 0.000 1.059 228 Y CB 1.757 40.209 38.460 -0.014 0.000 1.234 228 Y HN 0.516 nan 8.280 nan 0.000 0.461 229 T N 3.044 117.690 114.554 0.154 0.000 2.799 229 T HA 0.122 4.469 4.350 -0.005 0.000 0.296 229 T C 0.314 175.127 174.700 0.188 0.000 0.947 229 T CA -0.460 61.713 62.100 0.122 0.000 1.141 229 T CB -0.061 68.781 68.868 -0.042 0.000 0.891 229 T HN 0.406 nan 8.240 nan 0.000 0.533 230 R N 4.088 124.751 120.500 0.271 0.000 2.387 230 R HA 0.125 4.462 4.340 -0.005 0.000 0.321 230 R C 1.113 177.637 176.300 0.373 0.000 1.174 230 R CA -0.254 56.012 56.100 0.276 0.000 1.002 230 R CB -0.307 30.141 30.300 0.245 0.000 1.028 230 R HN 0.531 nan 8.270 nan 0.000 0.482 231 V N 2.712 122.778 119.914 0.252 0.000 2.324 231 V HA -0.331 3.786 4.120 -0.005 0.000 0.250 231 V C 2.277 178.524 176.094 0.255 0.000 1.060 231 V CA 2.344 64.793 62.300 0.249 0.000 1.042 231 V CB -0.539 31.359 31.823 0.125 0.000 0.650 231 V HN 0.912 nan 8.190 nan 0.000 0.450 232 S N -0.400 115.396 115.700 0.160 0.000 2.465 232 S HA -0.316 4.151 4.470 -0.005 0.000 0.241 232 S C 1.807 176.413 174.600 0.010 0.000 1.000 232 S CA 1.978 60.215 58.200 0.062 0.000 0.964 232 S CB -0.748 62.475 63.200 0.039 0.000 0.763 232 S HN 0.831 nan 8.310 nan 0.000 0.512 233 H N -0.241 118.842 119.070 0.022 0.000 2.544 233 H HA 0.315 4.868 4.556 -0.005 0.000 0.269 233 H C 0.419 175.558 175.328 -0.315 0.000 0.970 233 H CA 0.636 56.587 56.048 -0.163 0.000 1.219 233 H CB -0.012 29.622 29.762 -0.213 0.000 1.421 233 H HN 0.506 nan 8.280 nan 0.000 0.555 234 F N -0.166 119.850 119.950 0.109 0.000 2.639 234 F HA 0.178 4.702 4.527 -0.005 0.000 0.300 234 F C 1.246 177.149 175.800 0.172 0.000 1.109 234 F CA -0.121 57.972 58.000 0.156 0.000 1.335 234 F CB 0.158 39.247 39.000 0.149 0.000 1.014 234 F HN 0.105 nan 8.300 nan 0.000 0.537 235 L N 0.648 121.952 121.223 0.136 0.000 2.012 235 L HA -0.158 4.179 4.340 -0.005 0.000 0.210 235 L C -0.280 176.629 176.870 0.065 0.000 1.073 235 L CA 1.605 56.485 54.840 0.066 0.000 0.748 235 L CB -1.773 40.251 42.059 -0.058 0.000 0.891 235 L HN 0.091 nan 8.230 nan 0.000 0.431 236 P HA -0.213 nan 4.420 nan 0.000 0.216 236 P C 1.232 178.608 177.300 0.126 0.000 1.153 236 P CA 1.319 64.438 63.100 0.031 0.000 0.848 236 P CB -0.092 31.608 31.700 -0.001 0.000 0.787 237 W N 0.167 121.515 121.300 0.080 0.000 2.381 237 W HA -0.103 4.554 4.660 -0.006 0.000 0.301 237 W C 1.915 178.541 176.519 0.179 0.000 1.205 237 W CA 1.204 58.666 57.345 0.195 0.000 1.285 237 W CB -0.682 28.980 29.460 0.336 0.000 1.133 237 W HN -0.208 nan 8.180 nan 0.000 0.521 238 I N 0.493 121.252 120.570 0.315 0.000 2.142 238 I HA -0.316 3.851 4.170 -0.005 0.000 0.240 238 I C 2.665 178.654 176.117 -0.212 0.000 1.078 238 I CA 1.578 62.888 61.300 0.017 0.000 1.343 238 I CB -0.653 37.422 38.000 0.125 0.000 1.046 238 I HN -0.081 nan 8.210 nan 0.000 0.405 239 R N 0.622 121.043 120.500 -0.132 0.000 2.073 239 R HA -0.165 4.172 4.340 -0.005 0.000 0.234 239 R C 2.568 178.722 176.300 -0.243 0.000 1.134 239 R CA 1.956 57.947 56.100 -0.180 0.000 0.952 239 R CB -0.494 29.737 30.300 -0.115 0.000 0.850 239 R HN 0.475 nan 8.270 nan 0.000 0.433 240 S N 0.015 115.564 115.700 -0.252 0.000 2.419 240 S HA -0.148 4.319 4.470 -0.005 0.000 0.233 240 S C 1.562 175.839 174.600 -0.538 0.000 1.016 240 S CA 0.976 58.962 58.200 -0.356 0.000 0.974 240 S CB -0.310 62.672 63.200 -0.363 0.000 0.786 240 S HN 0.423 nan 8.310 nan 0.000 0.492 241 H N 0.999 119.754 119.070 -0.525 0.000 2.592 241 H HA 0.167 4.720 4.556 -0.005 0.000 0.265 241 H C 1.868 176.813 175.328 -0.639 0.000 0.955 241 H CA 1.437 57.131 56.048 -0.590 0.000 1.175 241 H CB 0.184 29.414 29.762 -0.887 0.000 1.433 241 H HN 0.740 nan 8.280 nan 0.000 0.537 242 T N -2.225 111.945 114.554 -0.639 0.000 3.086 242 T HA 0.136 4.483 4.350 -0.005 0.000 0.250 242 T C 1.607 176.121 174.700 -0.309 0.000 1.074 242 T CA -0.192 61.364 62.100 -0.907 0.000 0.988 242 T CB 0.670 68.829 68.868 -1.181 0.000 0.988 242 T HN 0.110 nan 8.240 nan 0.000 0.530 243 K N 1.040 121.317 120.400 -0.204 0.000 1.995 243 K HA 0.243 4.560 4.320 -0.005 0.000 0.217 243 K C 0.948 177.550 176.600 0.002 0.000 1.030 243 K CA 0.861 57.096 56.287 -0.086 0.000 0.971 243 K CB 0.087 32.521 32.500 -0.109 0.000 0.775 243 K HN 0.433 nan 8.250 nan 0.000 0.446 244 E N 0.000 120.190 120.200 -0.016 0.000 2.725 244 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 244 E CA 0.000 56.411 56.400 0.018 0.000 0.976 244 E CB 0.000 29.706 29.700 0.009 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440