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 3ypi_1_A DATA FIRST_RESID 2 DATA SEQUENCE ARTFFVGGNF KLNGSKQSIK EIVERLNTAS IPENVEVVIC PPATYLDYSV DATA SEQUENCE SLVKKPQVTV GAQNAYLKAS GAFTGENSVD QIKDVGAKWV ILGQSERRSY DATA SEQUENCE FHEDDKFIAD KTKFALGQGV GVILCIGETL EEKKAGKTLD VVERQLNAVL DATA SEQUENCE EEVKDWTNVV VAYEPVWAIG TGLAATPEDA QDIHASIRKF LASKLGDKAA DATA SEQUENCE SELRILYGGS ANGSNAVTFK DKADVDGFLV GGASLKPEFV DIINSRN 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.606 177.584 0.037 0.000 1.274 2 A CA 0.000 52.051 52.037 0.023 0.000 0.836 2 A CB 0.000 19.009 19.000 0.016 0.000 0.831 3 R N 0.898 121.424 120.500 0.043 0.000 2.459 3 R HA 0.572 4.912 4.340 -0.000 0.000 0.281 3 R C -0.905 175.450 176.300 0.092 0.000 1.050 3 R CA -0.033 56.106 56.100 0.064 0.000 1.055 3 R CB 0.976 31.312 30.300 0.060 0.000 1.045 3 R HN 0.577 nan 8.270 nan 0.000 0.495 4 T N 2.861 117.488 114.554 0.122 0.000 2.869 4 T HA 0.090 4.440 4.350 -0.000 0.000 0.295 4 T C -0.277 174.583 174.700 0.267 0.000 0.987 4 T CA -0.316 61.885 62.100 0.168 0.000 1.109 4 T CB 0.289 69.253 68.868 0.160 0.000 0.932 4 T HN 0.254 nan 8.240 nan 0.000 0.518 5 F N 4.554 124.559 119.950 0.092 0.000 2.541 5 F HA 0.415 4.942 4.527 -0.000 0.000 0.378 5 F C -0.633 175.265 175.800 0.165 0.000 1.068 5 F CA -1.732 56.334 58.000 0.111 0.000 1.199 5 F CB -0.280 38.769 39.000 0.081 0.000 1.091 5 F HN 0.459 nan 8.300 nan 0.000 0.555 6 F N 6.549 126.472 119.950 -0.045 0.000 2.482 6 F HA 0.634 5.161 4.527 -0.000 0.000 0.331 6 F C -1.513 174.082 175.800 -0.342 0.000 1.115 6 F CA -0.924 56.959 58.000 -0.194 0.000 0.955 6 F CB 1.357 40.273 39.000 -0.139 0.000 1.136 6 F HN 0.129 nan 8.300 nan 0.000 0.452 7 V N 5.614 125.327 119.914 -0.336 0.000 2.376 7 V HA 0.571 4.691 4.120 -0.000 0.000 0.287 7 V C 0.176 176.128 176.094 -0.237 0.000 1.015 7 V CA -0.624 61.530 62.300 -0.242 0.000 0.834 7 V CB 1.256 32.820 31.823 -0.431 0.000 1.001 7 V HN 0.973 nan 8.190 nan 0.000 0.428 8 G N 2.904 111.711 108.800 0.012 0.000 2.348 8 G HA2 0.577 4.537 3.960 -0.000 0.000 0.312 8 G HA3 0.577 4.537 3.960 -0.000 0.000 0.312 8 G C 0.071 175.036 174.900 0.108 0.000 1.126 8 G CA -0.370 44.724 45.100 -0.010 0.000 0.865 8 G HN 0.951 nan 8.290 nan 0.000 0.474 9 G N 1.280 110.109 108.800 0.048 0.000 2.671 9 G HA2 0.340 4.300 3.960 -0.000 0.000 0.318 9 G HA3 0.340 4.300 3.960 -0.000 0.000 0.318 9 G C -0.381 174.433 174.900 -0.142 0.000 1.250 9 G CA -0.625 44.417 45.100 -0.097 0.000 1.028 9 G HN 0.544 nan 8.290 nan 0.000 0.501 10 N N 2.568 121.230 118.700 -0.063 0.000 2.411 10 N HA 0.199 4.939 4.740 -0.000 0.000 0.259 10 N C 0.642 176.218 175.510 0.110 0.000 1.103 10 N CA -0.835 52.188 53.050 -0.045 0.000 0.954 10 N CB 0.454 38.925 38.487 -0.027 0.000 1.085 10 N HN 0.189 nan 8.380 nan 0.000 0.485 11 F N 3.280 123.176 119.950 -0.091 0.000 2.179 11 F HA 0.188 4.715 4.527 -0.000 0.000 0.292 11 F C 1.244 177.019 175.800 -0.043 0.000 1.089 11 F CA 0.399 58.347 58.000 -0.086 0.000 1.295 11 F CB -0.735 38.226 39.000 -0.064 0.000 1.041 11 F HN 0.471 nan 8.300 nan 0.000 0.487 12 K N -1.542 118.995 120.400 0.228 0.000 2.701 12 K HA -0.237 4.083 4.320 -0.000 0.000 0.829 12 K C -0.740 175.941 176.600 0.136 0.000 2.061 12 K CA 0.047 56.410 56.287 0.126 0.000 1.347 12 K CB -1.429 31.121 32.500 0.083 0.000 2.525 12 K HN -0.029 nan 8.250 nan 0.000 0.243 13 L N 3.075 124.361 121.223 0.106 0.000 2.436 13 L HA 0.179 4.519 4.340 -0.000 0.000 0.244 13 L C -0.636 176.291 176.870 0.095 0.000 1.396 13 L CA 0.977 55.882 54.840 0.108 0.000 1.217 13 L CB -1.554 40.568 42.059 0.105 0.000 1.420 13 L HN 0.399 nan 8.230 nan 0.000 0.434 14 N N 1.286 120.047 118.700 0.102 0.000 2.853 14 N HA 0.769 5.509 4.740 -0.000 0.000 0.258 14 N C -0.720 174.810 175.510 0.033 0.000 1.444 14 N CA -0.287 52.786 53.050 0.040 0.000 0.837 14 N CB 2.179 40.655 38.487 -0.019 0.000 1.489 14 N HN 0.237 nan 8.380 nan 0.000 0.529 15 G N 0.448 109.202 108.800 -0.077 0.000 3.067 15 G HA2 0.019 3.978 3.960 -0.000 0.000 0.686 15 G HA3 0.019 3.978 3.960 -0.000 0.000 0.686 15 G C -0.660 174.056 174.900 -0.307 0.000 1.119 15 G CA -0.220 44.766 45.100 -0.190 0.000 0.790 15 G HN 0.793 nan 8.290 nan 0.000 0.605 16 S N 0.976 116.447 115.700 -0.381 0.000 2.751 16 S HA 0.730 5.200 4.470 -0.000 0.000 0.310 16 S C 1.253 175.533 174.600 -0.535 0.000 1.128 16 S CA -0.134 57.824 58.200 -0.403 0.000 0.931 16 S CB 2.007 65.119 63.200 -0.146 0.000 1.177 16 S HN 0.770 nan 8.310 nan 0.000 0.530 17 K N -0.098 120.085 120.400 -0.362 0.000 2.103 17 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 17 K C 2.173 178.774 176.600 0.002 0.000 1.048 17 K CA 1.584 57.715 56.287 -0.260 0.000 0.930 17 K CB -0.293 32.019 32.500 -0.312 0.000 0.716 17 K HN 0.549 nan 8.250 nan 0.000 0.444 18 Q N 1.152 120.931 119.800 -0.036 0.000 2.050 18 Q HA -0.094 4.246 4.340 -0.000 0.000 0.202 18 Q C 1.864 177.853 176.000 -0.019 0.000 0.980 18 Q CA 2.105 57.909 55.803 0.002 0.000 0.840 18 Q CB -0.254 28.472 28.738 -0.020 0.000 0.898 18 Q HN 0.169 nan 8.270 nan 0.000 0.424 19 S N 0.411 116.061 115.700 -0.083 0.000 2.383 19 S HA -0.057 4.413 4.470 -0.000 0.000 0.227 19 S C 1.817 176.355 174.600 -0.105 0.000 1.026 19 S CA 1.092 59.222 58.200 -0.117 0.000 0.981 19 S CB -0.208 62.885 63.200 -0.178 0.000 0.818 19 S HN 0.352 nan 8.310 nan 0.000 0.472 20 I N 2.083 122.622 120.570 -0.052 0.000 2.315 20 I HA -0.113 4.057 4.170 -0.000 0.000 0.248 20 I C 2.421 178.555 176.117 0.028 0.000 1.117 20 I CA 1.198 62.525 61.300 0.046 0.000 1.404 20 I CB -1.053 37.081 38.000 0.223 0.000 1.071 20 I HN 0.334 nan 8.210 nan 0.000 0.419 21 K N 1.827 122.273 120.400 0.077 0.000 2.001 21 K HA -0.251 4.069 4.320 -0.000 0.000 0.214 21 K C 1.957 178.547 176.600 -0.018 0.000 1.050 21 K CA 2.401 58.695 56.287 0.011 0.000 0.934 21 K CB -0.129 32.421 32.500 0.084 0.000 0.718 21 K HN 0.490 nan 8.250 nan 0.000 0.443 22 E N 0.061 120.249 120.200 -0.019 0.000 2.409 22 E HA -0.131 4.219 4.350 -0.000 0.000 0.198 22 E C 1.785 178.364 176.600 -0.037 0.000 1.024 22 E CA 0.968 57.350 56.400 -0.030 0.000 0.861 22 E CB -0.087 29.590 29.700 -0.037 0.000 0.788 22 E HN 0.434 nan 8.360 nan 0.000 0.521 23 I N 1.005 121.548 120.570 -0.046 0.000 2.385 23 I HA -0.114 4.056 4.170 -0.000 0.000 0.244 23 I C 2.275 178.411 176.117 0.031 0.000 1.089 23 I CA 0.703 61.985 61.300 -0.031 0.000 1.410 23 I CB 0.100 38.036 38.000 -0.107 0.000 1.117 23 I HN 0.181 nan 8.210 nan 0.000 0.429 24 V N -1.768 118.165 119.914 0.031 0.000 3.380 24 V HA -0.066 4.054 4.120 -0.000 0.000 0.268 24 V C 1.944 178.036 176.094 -0.004 0.000 1.168 24 V CA 1.222 63.539 62.300 0.029 0.000 1.156 24 V CB -0.464 31.359 31.823 -0.001 0.000 0.785 24 V HN 0.288 nan 8.190 nan 0.000 0.487 25 E N 1.599 121.791 120.200 -0.013 0.000 2.051 25 E HA -0.086 4.264 4.350 -0.000 0.000 0.189 25 E C 2.384 178.983 176.600 -0.001 0.000 0.979 25 E CA 1.436 57.828 56.400 -0.014 0.000 0.803 25 E CB -0.339 29.351 29.700 -0.017 0.000 0.761 25 E HN 0.629 nan 8.360 nan 0.000 0.451 26 R N -0.046 120.458 120.500 0.007 0.000 2.127 26 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 26 R C 2.019 178.332 176.300 0.022 0.000 1.134 26 R CA 1.153 57.261 56.100 0.015 0.000 0.975 26 R CB -0.177 30.136 30.300 0.021 0.000 0.865 26 R HN 0.226 nan 8.270 nan 0.000 0.447 27 L N 0.395 121.639 121.223 0.035 0.000 2.068 27 L HA -0.102 4.238 4.340 -0.000 0.000 0.204 27 L C 1.705 178.578 176.870 0.005 0.000 1.076 27 L CA 0.898 55.756 54.840 0.029 0.000 0.753 27 L CB -0.656 41.440 42.059 0.061 0.000 0.910 27 L HN 0.227 nan 8.230 nan 0.000 0.439 28 N N -0.727 117.975 118.700 0.002 0.000 2.348 28 N HA -0.163 4.577 4.740 -0.000 0.000 0.185 28 N C 1.647 177.153 175.510 -0.006 0.000 1.019 28 N CA 1.521 54.568 53.050 -0.006 0.000 0.880 28 N CB -0.305 38.176 38.487 -0.010 0.000 0.965 28 N HN 0.252 nan 8.380 nan 0.000 0.437 29 T N -0.193 114.359 114.554 -0.003 0.000 3.014 29 T HA 0.331 4.681 4.350 -0.000 0.000 0.250 29 T C 0.765 175.462 174.700 -0.005 0.000 1.060 29 T CA -0.187 61.911 62.100 -0.004 0.000 1.040 29 T CB 0.110 68.976 68.868 -0.002 0.000 0.971 29 T HN 0.271 nan 8.240 nan 0.000 0.497 30 A N 0.885 123.700 122.820 -0.008 0.000 2.475 30 A HA 0.499 4.818 4.320 -0.000 0.000 0.239 30 A C 0.396 177.971 177.584 -0.016 0.000 1.087 30 A CA -0.035 51.993 52.037 -0.014 0.000 0.779 30 A CB 0.121 19.106 19.000 -0.025 0.000 1.036 30 A HN 0.273 nan 8.150 nan 0.000 0.506 31 S N 0.121 115.812 115.700 -0.016 0.000 2.594 31 S HA 0.601 5.071 4.470 -0.000 0.000 0.322 31 S C -0.442 174.149 174.600 -0.015 0.000 1.085 31 S CA -0.570 57.624 58.200 -0.011 0.000 1.116 31 S CB -0.516 62.680 63.200 -0.005 0.000 0.979 31 S HN 0.490 nan 8.310 nan 0.000 0.465 32 I N 2.932 123.491 120.570 -0.018 0.000 2.846 32 I HA 0.572 4.742 4.170 -0.000 0.000 0.307 32 I C -2.433 173.685 176.117 0.001 0.000 1.053 32 I CA -3.103 58.186 61.300 -0.019 0.000 1.050 32 I CB 1.054 39.025 38.000 -0.048 0.000 1.239 32 I HN 0.310 nan 8.210 nan 0.000 0.439 33 P HA 0.060 nan 4.420 nan 0.000 0.266 33 P C 0.193 177.507 177.300 0.023 0.000 1.193 33 P CA 0.037 63.155 63.100 0.030 0.000 0.770 33 P CB 0.595 32.328 31.700 0.057 0.000 0.836 34 E N 0.869 121.082 120.200 0.021 0.000 2.209 34 E HA -0.140 4.210 4.350 -0.000 0.000 0.196 34 E C 0.137 176.756 176.600 0.031 0.000 0.993 34 E CA 0.859 57.271 56.400 0.020 0.000 0.819 34 E CB -0.136 29.576 29.700 0.019 0.000 0.745 34 E HN 0.460 nan 8.360 nan 0.000 0.477 35 N N 0.971 119.698 118.700 0.044 0.000 3.271 35 N HA 0.120 4.860 4.740 -0.000 0.000 0.303 35 N C -0.866 174.702 175.510 0.097 0.000 1.415 35 N CA 0.081 53.167 53.050 0.062 0.000 1.159 35 N CB 1.499 40.018 38.487 0.053 0.000 1.432 35 N HN -0.103 nan 8.380 nan 0.000 0.521 36 V N -0.200 119.763 119.914 0.082 0.000 3.087 36 V HA 0.333 4.453 4.120 -0.000 0.000 0.306 36 V C -1.441 174.656 176.094 0.006 0.000 1.187 36 V CA -0.758 61.595 62.300 0.087 0.000 0.999 36 V CB 3.416 35.278 31.823 0.064 0.000 1.049 36 V HN 0.242 nan 8.190 nan 0.000 0.431 37 E N 2.808 122.975 120.200 -0.055 0.000 2.185 37 E HA 0.677 5.027 4.350 -0.000 0.000 0.261 37 E C -1.826 174.500 176.600 -0.456 0.000 0.879 37 E CA -0.377 55.926 56.400 -0.161 0.000 0.756 37 E CB 2.054 31.758 29.700 0.005 0.000 1.152 37 E HN 0.495 nan 8.360 nan 0.000 0.416 38 V N 4.879 124.541 119.914 -0.421 0.000 2.444 38 V HA 0.380 4.500 4.120 -0.000 0.000 0.294 38 V C -0.622 175.214 176.094 -0.429 0.000 1.022 38 V CA -0.738 61.296 62.300 -0.444 0.000 0.850 38 V CB 1.851 33.514 31.823 -0.266 0.000 0.992 38 V HN 0.451 nan 8.190 nan 0.000 0.426 39 V N 6.516 126.108 119.914 -0.537 0.000 2.444 39 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 39 V C -0.210 175.752 176.094 -0.220 0.000 1.022 39 V CA -0.557 61.497 62.300 -0.410 0.000 0.850 39 V CB 1.709 33.100 31.823 -0.719 0.000 0.992 39 V HN 0.789 nan 8.190 nan 0.000 0.426 40 I N 1.340 121.806 120.570 -0.173 0.000 2.336 40 I HA 0.588 4.758 4.170 -0.000 0.000 0.292 40 I C -0.383 175.473 176.117 -0.435 0.000 0.991 40 I CA -0.160 60.953 61.300 -0.312 0.000 1.227 40 I CB 1.190 39.028 38.000 -0.270 0.000 1.366 40 I HN 0.434 nan 8.210 nan 0.000 0.466 41 C N 7.859 126.813 119.300 -0.577 0.000 2.242 41 C HA 0.475 4.935 4.460 -0.000 0.000 0.317 41 C C -1.878 172.789 174.990 -0.538 0.000 1.087 41 C CA -1.129 57.655 59.018 -0.390 0.000 1.535 41 C CB -0.145 27.475 27.740 -0.200 0.000 1.893 41 C HN 0.636 nan 8.230 nan 0.000 0.426 42 P HA 0.293 nan 4.420 nan 0.000 0.277 42 P C -2.648 174.686 177.300 0.056 0.000 1.271 42 P CA -1.481 61.544 63.100 -0.126 0.000 0.795 42 P CB -0.075 31.665 31.700 0.067 0.000 1.101 43 P HA -0.002 nan 4.420 nan 0.000 0.268 43 P C 0.646 177.989 177.300 0.072 0.000 1.205 43 P CA 0.213 63.391 63.100 0.129 0.000 0.771 43 P CB 0.246 32.059 31.700 0.189 0.000 0.858 44 A N 3.398 126.221 122.820 0.004 0.000 2.032 44 A HA -0.169 4.151 4.320 -0.000 0.000 0.221 44 A C 2.014 179.541 177.584 -0.094 0.000 1.165 44 A CA 2.081 54.102 52.037 -0.026 0.000 0.645 44 A CB -1.753 17.228 19.000 -0.031 0.000 0.807 44 A HN 0.580 nan 8.150 nan 0.000 0.453 45 T N -1.518 112.909 114.554 -0.211 0.000 2.977 45 T HA -0.105 4.245 4.350 -0.000 0.000 0.271 45 T C 0.648 174.920 174.700 -0.712 0.000 1.105 45 T CA 1.514 63.336 62.100 -0.463 0.000 1.116 45 T CB -0.366 68.176 68.868 -0.545 0.000 0.878 45 T HN 0.697 nan 8.240 nan 0.000 0.509 46 Y N -0.858 119.479 120.300 0.062 0.000 2.641 46 Y HA 0.487 5.037 4.550 -0.000 0.000 0.248 46 Y C 1.435 177.425 175.900 0.150 0.000 1.170 46 Y CA -0.852 57.323 58.100 0.125 0.000 1.201 46 Y CB -0.300 38.275 38.460 0.191 0.000 1.232 46 Y HN 0.066 nan 8.280 nan 0.000 0.537 47 L N 0.151 121.466 121.223 0.153 0.000 1.989 47 L HA -0.253 4.087 4.340 -0.000 0.000 0.211 47 L C 2.267 179.205 176.870 0.115 0.000 1.071 47 L CA 2.081 56.986 54.840 0.109 0.000 0.749 47 L CB -0.204 41.884 42.059 0.049 0.000 0.890 47 L HN 0.212 nan 8.230 nan 0.000 0.431 48 D N -1.278 119.184 120.400 0.103 0.000 2.133 48 D HA -0.317 4.323 4.640 -0.000 0.000 0.192 48 D C 2.003 178.400 176.300 0.163 0.000 1.001 48 D CA 1.592 55.654 54.000 0.103 0.000 0.844 48 D CB -0.170 40.677 40.800 0.078 0.000 0.944 48 D HN 0.336 nan 8.370 nan 0.000 0.447 49 Y N 0.989 121.333 120.300 0.073 0.000 2.097 49 Y HA -0.211 4.339 4.550 -0.000 0.000 0.282 49 Y C 2.588 178.541 175.900 0.087 0.000 1.152 49 Y CA 2.142 60.299 58.100 0.094 0.000 1.136 49 Y CB -0.754 37.803 38.460 0.161 0.000 0.975 49 Y HN -0.058 nan 8.280 nan 0.000 0.498 50 S N -0.476 115.309 115.700 0.141 0.000 2.359 50 S HA -0.208 4.262 4.470 -0.000 0.000 0.224 50 S C 2.129 176.710 174.600 -0.033 0.000 1.035 50 S CA 1.634 59.829 58.200 -0.008 0.000 1.018 50 S CB -0.843 62.406 63.200 0.082 0.000 0.876 50 S HN 0.343 nan 8.310 nan 0.000 0.448 51 V N 1.942 121.863 119.914 0.012 0.000 2.594 51 V HA -0.146 3.974 4.120 -0.000 0.000 0.253 51 V C 2.279 178.363 176.094 -0.016 0.000 1.069 51 V CA 1.697 63.998 62.300 0.001 0.000 1.082 51 V CB -0.969 30.866 31.823 0.020 0.000 0.680 51 V HN 0.434 nan 8.190 nan 0.000 0.469 52 S N 0.231 115.918 115.700 -0.021 0.000 2.382 52 S HA -0.114 4.356 4.470 -0.000 0.000 0.228 52 S C 1.811 176.368 174.600 -0.071 0.000 1.027 52 S CA 1.207 59.391 58.200 -0.027 0.000 0.991 52 S CB -0.292 62.911 63.200 0.005 0.000 0.823 52 S HN 0.387 nan 8.310 nan 0.000 0.469 53 L N 1.674 122.809 121.223 -0.148 0.000 2.240 53 L HA 0.122 4.462 4.340 -0.000 0.000 0.211 53 L C 0.791 177.606 176.870 -0.092 0.000 1.106 53 L CA 0.550 55.289 54.840 -0.168 0.000 0.793 53 L CB -0.715 41.148 42.059 -0.327 0.000 0.927 53 L HN 0.274 nan 8.230 nan 0.000 0.446 54 V N -2.274 117.602 119.914 -0.063 0.000 2.555 54 V HA 0.216 4.336 4.120 -0.000 0.000 0.286 54 V C 0.634 176.713 176.094 -0.025 0.000 1.044 54 V CA -0.265 62.014 62.300 -0.034 0.000 1.026 54 V CB 0.718 32.529 31.823 -0.020 0.000 0.981 54 V HN 0.288 nan 8.190 nan 0.000 0.480 55 K N 2.100 122.488 120.400 -0.019 0.000 2.533 55 K HA 0.350 4.669 4.320 -0.000 0.000 0.202 55 K C -0.133 176.461 176.600 -0.010 0.000 1.096 55 K CA -0.389 55.889 56.287 -0.014 0.000 1.056 55 K CB 0.685 33.177 32.500 -0.014 0.000 0.890 55 K HN 0.629 nan 8.250 nan 0.000 0.552 56 K N 1.858 122.252 120.400 -0.010 0.000 2.265 56 K HA 0.203 4.523 4.320 -0.000 0.000 0.267 56 K C -1.827 174.768 176.600 -0.009 0.000 0.994 56 K CA -2.390 53.890 56.287 -0.010 0.000 0.860 56 K CB 1.140 33.632 32.500 -0.014 0.000 1.099 56 K HN -0.229 nan 8.250 nan 0.000 0.448 57 P HA -0.232 nan 4.420 nan 0.000 0.217 57 P C 0.057 177.356 177.300 -0.000 0.000 1.148 57 P CA 1.428 64.528 63.100 0.001 0.000 0.834 57 P CB 0.417 32.120 31.700 0.004 0.000 0.783 58 Q N -0.610 119.182 119.800 -0.012 0.000 2.482 58 Q HA 0.079 4.419 4.340 -0.000 0.000 0.209 58 Q C 0.358 176.325 176.000 -0.055 0.000 0.961 58 Q CA 0.419 56.206 55.803 -0.027 0.000 0.945 58 Q CB -0.163 28.552 28.738 -0.038 0.000 1.012 58 Q HN 0.159 nan 8.270 nan 0.000 0.515 59 V N 0.398 120.288 119.914 -0.040 0.000 2.350 59 V HA 0.370 4.490 4.120 -0.000 0.000 0.285 59 V C -0.067 176.016 176.094 -0.020 0.000 1.014 59 V CA -0.665 61.605 62.300 -0.050 0.000 0.831 59 V CB 1.508 33.314 31.823 -0.029 0.000 1.000 59 V HN 0.015 nan 8.190 nan 0.000 0.433 60 T N 4.043 118.589 114.554 -0.014 0.000 2.937 60 T HA 0.780 5.129 4.350 -0.000 0.000 0.283 60 T C -0.756 173.964 174.700 0.033 0.000 1.012 60 T CA -0.351 61.778 62.100 0.048 0.000 0.997 60 T CB 1.848 70.806 68.868 0.149 0.000 1.136 60 T HN 0.342 nan 8.240 nan 0.000 0.551 61 V N 0.989 120.944 119.914 0.068 0.000 2.769 61 V HA 0.846 4.966 4.120 -0.000 0.000 0.312 61 V C 0.611 176.755 176.094 0.084 0.000 1.061 61 V CA -0.556 61.758 62.300 0.024 0.000 0.931 61 V CB 1.755 33.580 31.823 0.003 0.000 1.010 61 V HN 1.110 nan 8.190 nan 0.000 0.433 62 G N 1.298 110.126 108.800 0.046 0.000 2.605 62 G HA2 0.795 4.755 3.960 -0.000 0.000 0.296 62 G HA3 0.795 4.755 3.960 -0.000 0.000 0.296 62 G C -0.779 174.135 174.900 0.023 0.000 1.304 62 G CA -0.197 44.967 45.100 0.107 0.000 0.941 62 G HN 1.050 nan 8.290 nan 0.000 0.475 63 A N -0.410 122.432 122.820 0.037 0.000 2.252 63 A HA 0.631 4.951 4.320 -0.000 0.000 0.305 63 A C 0.703 178.291 177.584 0.006 0.000 1.097 63 A CA -0.423 51.620 52.037 0.010 0.000 0.849 63 A CB 1.023 20.031 19.000 0.014 0.000 1.142 63 A HN 0.628 nan 8.150 nan 0.000 0.499 64 Q N -0.475 119.321 119.800 -0.007 0.000 2.319 64 Q HA 0.210 4.550 4.340 -0.000 0.000 0.209 64 Q C -0.147 175.844 176.000 -0.014 0.000 0.884 64 Q CA 0.160 55.957 55.803 -0.011 0.000 0.938 64 Q CB 0.432 29.163 28.738 -0.012 0.000 1.098 64 Q HN 0.736 nan 8.270 nan 0.000 0.517 65 N N -0.821 117.869 118.700 -0.016 0.000 3.049 65 N HA 0.476 5.216 4.740 -0.000 0.000 0.244 65 N C -2.179 173.323 175.510 -0.014 0.000 1.203 65 N CA -0.052 52.980 53.050 -0.030 0.000 0.945 65 N CB 1.648 40.107 38.487 -0.047 0.000 1.616 65 N HN 0.035 nan 8.380 nan 0.000 0.505 66 A N 1.144 123.956 122.820 -0.014 0.000 2.599 66 A HA 0.542 4.862 4.320 -0.000 0.000 0.290 66 A C -2.353 175.246 177.584 0.025 0.000 1.101 66 A CA -0.464 51.594 52.037 0.034 0.000 0.674 66 A CB 1.030 20.056 19.000 0.043 0.000 1.277 66 A HN 0.585 nan 8.150 nan 0.000 0.419 67 Y N 0.549 120.792 120.300 -0.096 0.000 2.496 67 Y HA 0.528 5.078 4.550 -0.000 0.000 0.331 67 Y C 1.192 176.945 175.900 -0.245 0.000 1.140 67 Y CA -0.415 57.573 58.100 -0.187 0.000 1.166 67 Y CB 1.656 40.018 38.460 -0.163 0.000 1.249 67 Y HN 0.750 nan 8.280 nan 0.000 0.479 68 L N 1.724 122.268 121.223 -1.131 0.000 2.693 68 L HA 0.343 4.683 4.340 -0.000 0.000 0.242 68 L C -0.871 174.961 176.870 -1.730 0.000 1.157 68 L CA 0.675 54.839 54.840 -1.127 0.000 0.929 68 L CB -0.529 41.055 42.059 -0.792 0.000 1.103 68 L HN 0.440 nan 8.230 nan 0.000 0.430 69 K N 0.030 119.578 120.400 -1.420 0.000 2.535 69 K HA 0.452 4.772 4.320 -0.000 0.000 0.251 69 K C 0.303 176.718 176.600 -0.307 0.000 0.942 69 K CA 0.126 55.794 56.287 -1.033 0.000 0.798 69 K CB 2.193 34.338 32.500 -0.592 0.000 1.267 69 K HN -0.048 nan 8.250 nan 0.000 0.434 70 A N 1.383 124.266 122.820 0.106 0.000 2.168 70 A HA -0.010 4.310 4.320 -0.000 0.000 0.215 70 A C 0.317 178.031 177.584 0.217 0.000 1.152 70 A CA 1.043 53.264 52.037 0.306 0.000 0.716 70 A CB -0.134 19.119 19.000 0.421 0.000 0.794 70 A HN 0.605 nan 8.150 nan 0.000 0.465 71 S N -2.922 112.915 115.700 0.228 0.000 2.543 71 S HA 0.707 5.177 4.470 -0.000 0.000 0.273 71 S C -0.334 174.452 174.600 0.310 0.000 1.152 71 S CA -0.065 58.267 58.200 0.220 0.000 0.910 71 S CB 1.239 64.527 63.200 0.146 0.000 1.105 71 S HN 1.852 nan 8.310 nan 0.000 0.465 72 G N 0.390 109.325 108.800 0.226 0.000 2.350 72 G HA2 0.550 4.510 3.960 -0.000 0.000 0.282 72 G HA3 0.550 4.510 3.960 -0.000 0.000 0.282 72 G C -0.814 173.974 174.900 -0.187 0.000 1.314 72 G CA -0.309 44.807 45.100 0.027 0.000 0.915 72 G HN 1.747 nan 8.290 nan 0.000 0.499 73 A N -0.141 122.363 122.820 -0.527 0.000 2.915 73 A HA 0.682 5.002 4.320 -0.000 0.000 0.292 73 A C -0.753 176.265 177.584 -0.944 0.000 1.632 73 A CA 0.019 51.733 52.037 -0.539 0.000 1.337 73 A CB -1.116 17.635 19.000 -0.414 0.000 1.111 73 A HN 1.064 nan 8.150 nan 0.000 0.569 74 F N 0.823 120.712 119.950 -0.101 0.000 2.708 74 F HA 0.179 4.706 4.527 -0.000 0.000 0.344 74 F C 0.601 176.285 175.800 -0.192 0.000 1.447 74 F CA -0.576 57.294 58.000 -0.216 0.000 1.140 74 F CB 0.484 39.248 39.000 -0.395 0.000 1.657 74 F HN 0.244 nan 8.300 nan 0.000 0.598 75 T N 0.573 115.081 114.554 -0.078 0.000 2.934 75 T HA 0.372 4.722 4.350 -0.000 0.000 0.306 75 T C 1.217 175.887 174.700 -0.050 0.000 1.042 75 T CA 1.484 63.551 62.100 -0.056 0.000 1.145 75 T CB 0.785 69.617 68.868 -0.060 0.000 0.982 75 T HN 0.948 nan 8.240 nan 0.000 0.544 76 G N 2.248 111.024 108.800 -0.040 0.000 2.213 76 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.236 76 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.236 76 G C 0.112 174.985 174.900 -0.046 0.000 0.991 76 G CA -0.305 44.770 45.100 -0.040 0.000 0.629 76 G HN 0.611 nan 8.290 nan 0.000 0.517 77 E N 0.794 120.962 120.200 -0.052 0.000 2.345 77 E HA 0.410 4.760 4.350 -0.000 0.000 0.259 77 E C 0.423 177.026 176.600 0.005 0.000 1.117 77 E CA -0.354 56.015 56.400 -0.051 0.000 0.913 77 E CB 0.447 30.050 29.700 -0.162 0.000 1.057 77 E HN 0.599 nan 8.360 nan 0.000 0.432 78 N N -0.437 118.286 118.700 0.039 0.000 2.430 78 N HA 0.319 5.058 4.740 -0.000 0.000 0.298 78 N C -0.859 174.716 175.510 0.109 0.000 1.130 78 N CA -0.395 52.688 53.050 0.056 0.000 0.894 78 N CB 1.605 40.111 38.487 0.030 0.000 1.209 78 N HN 0.166 nan 8.380 nan 0.000 0.503 79 S N 0.432 116.191 115.700 0.098 0.000 2.526 79 S HA 0.273 4.743 4.470 -0.000 0.000 0.293 79 S C 0.817 175.476 174.600 0.098 0.000 1.092 79 S CA -0.789 57.492 58.200 0.135 0.000 0.980 79 S CB 1.483 64.766 63.200 0.138 0.000 1.048 79 S HN 0.282 nan 8.310 nan 0.000 0.483 80 V N 3.622 123.614 119.914 0.130 0.000 2.427 80 V HA -0.073 4.047 4.120 -0.000 0.000 0.248 80 V C 1.919 178.012 176.094 -0.001 0.000 1.051 80 V CA 1.960 64.284 62.300 0.040 0.000 1.048 80 V CB -0.639 31.188 31.823 0.006 0.000 0.666 80 V HN 0.809 nan 8.190 nan 0.000 0.456 81 D N -0.275 120.142 120.400 0.029 0.000 2.144 81 D HA -0.153 4.487 4.640 -0.000 0.000 0.200 81 D C 2.390 178.697 176.300 0.011 0.000 0.978 81 D CA 1.179 55.184 54.000 0.008 0.000 0.833 81 D CB -0.151 40.674 40.800 0.042 0.000 0.961 81 D HN 0.520 nan 8.370 nan 0.000 0.470 82 Q N -0.087 119.731 119.800 0.030 0.000 2.083 82 Q HA -0.051 4.289 4.340 -0.000 0.000 0.198 82 Q C 2.525 178.532 176.000 0.013 0.000 0.969 82 Q CA 0.884 56.701 55.803 0.024 0.000 0.838 82 Q CB -0.085 28.672 28.738 0.032 0.000 0.900 82 Q HN 0.478 nan 8.270 nan 0.000 0.436 83 I N -1.517 119.059 120.570 0.011 0.000 2.353 83 I HA -0.154 4.016 4.170 -0.000 0.000 0.248 83 I C 2.304 178.416 176.117 -0.008 0.000 1.119 83 I CA 1.238 62.541 61.300 0.004 0.000 1.417 83 I CB -0.233 37.770 38.000 0.005 0.000 1.078 83 I HN -0.049 nan 8.210 nan 0.000 0.421 84 K N 1.363 121.749 120.400 -0.023 0.000 2.057 84 K HA -0.276 4.044 4.320 -0.000 0.000 0.207 84 K C 1.863 178.448 176.600 -0.026 0.000 1.049 84 K CA 2.221 58.484 56.287 -0.040 0.000 0.931 84 K CB -0.235 32.227 32.500 -0.064 0.000 0.714 84 K HN 0.542 nan 8.250 nan 0.000 0.440 85 D N -0.319 120.073 120.400 -0.014 0.000 2.123 85 D HA -0.163 4.477 4.640 -0.000 0.000 0.196 85 D C 1.670 177.969 176.300 -0.001 0.000 0.992 85 D CA 1.124 55.120 54.000 -0.007 0.000 0.833 85 D CB 0.001 40.801 40.800 0.000 0.000 0.954 85 D HN 0.010 nan 8.370 nan 0.000 0.455 86 V N -0.627 119.289 119.914 0.004 0.000 2.913 86 V HA 0.102 4.222 4.120 -0.000 0.000 0.260 86 V C 1.574 177.675 176.094 0.011 0.000 1.098 86 V CA 1.433 63.740 62.300 0.012 0.000 1.121 86 V CB -0.260 31.573 31.823 0.017 0.000 0.714 86 V HN 0.662 nan 8.190 nan 0.000 0.487 87 G N -0.664 108.136 108.800 0.001 0.000 2.173 87 G HA2 0.046 4.006 3.960 -0.000 0.000 0.174 87 G HA3 0.046 4.006 3.960 -0.000 0.000 0.174 87 G C -0.083 174.817 174.900 0.001 0.000 1.025 87 G CA -0.015 45.084 45.100 -0.002 0.000 0.706 87 G HN 1.015 nan 8.290 nan 0.000 0.499 88 A N -0.298 122.521 122.820 -0.002 0.000 2.320 88 A HA 0.872 5.192 4.320 -0.000 0.000 0.334 88 A C 0.886 178.456 177.584 -0.023 0.000 1.147 88 A CA -0.302 51.742 52.037 0.010 0.000 0.820 88 A CB 0.916 19.927 19.000 0.019 0.000 1.218 88 A HN 0.289 nan 8.150 nan 0.000 0.482 89 K N -0.058 120.331 120.400 -0.017 0.000 2.402 89 K HA 0.138 4.458 4.320 -0.000 0.000 0.204 89 K C -1.256 175.073 176.600 -0.451 0.000 1.056 89 K CA 0.207 56.374 56.287 -0.200 0.000 1.069 89 K CB 0.656 33.044 32.500 -0.186 0.000 0.888 89 K HN 0.699 nan 8.250 nan 0.000 0.546 90 W N 0.467 121.756 121.300 -0.019 0.000 3.033 90 W HA 0.503 5.163 4.660 -0.000 0.000 0.336 90 W C -1.023 175.480 176.519 -0.026 0.000 1.173 90 W CA -0.854 56.485 57.345 -0.009 0.000 1.185 90 W CB 1.649 31.127 29.460 0.030 0.000 1.425 90 W HN -0.367 nan 8.180 nan 0.000 0.536 91 V N 4.085 124.113 119.914 0.190 0.000 2.733 91 V HA 0.527 4.647 4.120 -0.000 0.000 0.306 91 V C -0.825 175.331 176.094 0.102 0.000 1.084 91 V CA -1.014 61.343 62.300 0.095 0.000 0.905 91 V CB 1.521 33.357 31.823 0.021 0.000 1.010 91 V HN 0.491 nan 8.190 nan 0.000 0.424 92 I N 7.263 127.868 120.570 0.060 0.000 2.396 92 I HA 0.326 4.496 4.170 -0.000 0.000 0.289 92 I C -0.442 175.671 176.117 -0.007 0.000 1.056 92 I CA 0.002 61.321 61.300 0.031 0.000 1.365 92 I CB 0.853 38.858 38.000 0.008 0.000 1.407 92 I HN 0.393 nan 8.210 nan 0.000 0.509 93 L N 5.497 126.705 121.223 -0.025 0.000 2.346 93 L HA 0.555 4.895 4.340 -0.000 0.000 0.276 93 L C 0.712 177.550 176.870 -0.053 0.000 1.006 93 L CA -0.523 54.281 54.840 -0.060 0.000 0.817 93 L CB 1.825 43.831 42.059 -0.088 0.000 1.272 93 L HN 0.879 nan 8.230 nan 0.000 0.421 94 G N 1.731 110.500 108.800 -0.051 0.000 2.165 94 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.226 94 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.226 94 G C -0.114 174.770 174.900 -0.027 0.000 1.035 94 G CA 0.193 45.276 45.100 -0.028 0.000 0.744 94 G HN 0.675 nan 8.290 nan 0.000 0.501 95 Q N 0.036 119.815 119.800 -0.036 0.000 2.368 95 Q HA 0.568 4.908 4.340 -0.000 0.000 0.237 95 Q C 1.943 177.888 176.000 -0.091 0.000 0.987 95 Q CA 0.452 56.218 55.803 -0.062 0.000 0.896 95 Q CB 0.728 29.434 28.738 -0.053 0.000 1.241 95 Q HN 0.764 nan 8.270 nan 0.000 0.485 96 S N 1.551 117.167 115.700 -0.140 0.000 2.447 96 S HA -0.146 4.324 4.470 -0.000 0.000 0.233 96 S C 1.083 175.473 174.600 -0.350 0.000 1.006 96 S CA 1.404 59.485 58.200 -0.199 0.000 0.957 96 S CB 0.031 63.112 63.200 -0.198 0.000 0.773 96 S HN 0.770 nan 8.310 nan 0.000 0.507 97 E N 0.222 120.230 120.200 -0.320 0.000 2.481 97 E HA 0.160 4.510 4.350 -0.000 0.000 0.195 97 E C 2.246 178.728 176.600 -0.196 0.000 1.047 97 E CA 0.140 56.243 56.400 -0.494 0.000 0.867 97 E CB 0.222 29.831 29.700 -0.151 0.000 0.858 97 E HN 0.403 nan 8.360 nan 0.000 0.513 98 R N -0.291 120.276 120.500 0.112 0.000 2.056 98 R HA 0.188 4.528 4.340 -0.000 0.000 0.215 98 R C 2.141 178.549 176.300 0.181 0.000 1.205 98 R CA 0.522 56.796 56.100 0.290 0.000 1.020 98 R CB -0.448 29.934 30.300 0.136 0.000 0.911 98 R HN 0.057 nan 8.270 nan 0.000 0.451 99 R N 1.227 121.768 120.500 0.070 0.000 2.096 99 R HA -0.120 4.220 4.340 -0.000 0.000 0.240 99 R C 2.516 178.835 176.300 0.032 0.000 1.139 99 R CA 2.171 58.310 56.100 0.066 0.000 0.952 99 R CB -0.424 29.896 30.300 0.034 0.000 0.854 99 R HN 0.302 nan 8.270 nan 0.000 0.436 100 S N 0.363 116.035 115.700 -0.047 0.000 2.325 100 S HA -0.119 4.351 4.470 -0.000 0.000 0.213 100 S C 1.976 176.578 174.600 0.003 0.000 1.031 100 S CA 0.820 59.010 58.200 -0.017 0.000 0.984 100 S CB -0.709 62.456 63.200 -0.059 0.000 0.939 100 S HN 0.213 nan 8.310 nan 0.000 0.438 101 Y N 1.161 121.249 120.300 -0.354 0.000 2.184 101 Y HA 0.264 4.814 4.550 -0.000 0.000 0.290 101 Y C 1.838 177.236 175.900 -0.836 0.000 1.129 101 Y CA -0.400 57.296 58.100 -0.673 0.000 1.144 101 Y CB -1.219 36.541 38.460 -1.167 0.000 0.995 101 Y HN 0.285 nan 8.280 nan 0.000 0.513 102 F N -0.334 119.560 119.950 -0.093 0.000 2.645 102 F HA 0.221 4.748 4.527 -0.000 0.000 0.300 102 F C -0.137 175.534 175.800 -0.214 0.000 1.115 102 F CA -0.822 57.005 58.000 -0.288 0.000 1.355 102 F CB -1.619 37.383 39.000 0.003 0.000 1.026 102 F HN 0.201 nan 8.300 nan 0.000 0.536 103 H N -1.122 118.095 119.070 0.246 0.000 2.748 103 H HA -0.190 4.366 4.556 -0.000 0.000 0.322 103 H C -0.471 174.988 175.328 0.218 0.000 1.208 103 H CA 0.094 56.247 56.048 0.175 0.000 1.151 103 H CB -2.518 27.319 29.762 0.125 0.000 1.505 103 H HN 0.421 nan 8.280 nan 0.000 0.429 104 E N 1.987 122.371 120.200 0.307 0.000 2.046 104 E HA 0.182 4.532 4.350 -0.000 0.000 0.279 104 E C 0.119 176.890 176.600 0.286 0.000 0.989 104 E CA -0.348 56.291 56.400 0.399 0.000 0.798 104 E CB 0.782 30.660 29.700 0.298 0.000 1.086 104 E HN 0.690 nan 8.360 nan 0.000 0.399 105 D N 1.789 122.372 120.400 0.305 0.000 2.304 105 D HA 0.021 4.661 4.640 -0.000 0.000 0.247 105 D C 0.481 176.901 176.300 0.200 0.000 1.089 105 D CA -0.484 53.633 54.000 0.195 0.000 0.910 105 D CB 1.099 41.975 40.800 0.127 0.000 1.199 105 D HN 0.090 nan 8.370 nan 0.000 0.426 106 D N 0.958 121.438 120.400 0.133 0.000 2.172 106 D HA -0.191 4.449 4.640 -0.000 0.000 0.196 106 D C 1.477 177.844 176.300 0.113 0.000 0.999 106 D CA 1.213 55.278 54.000 0.109 0.000 0.856 106 D CB 0.101 40.956 40.800 0.091 0.000 0.934 106 D HN 0.353 nan 8.370 nan 0.000 0.453 107 K N -0.018 120.456 120.400 0.124 0.000 2.155 107 K HA -0.060 4.260 4.320 -0.000 0.000 0.203 107 K C 1.750 178.452 176.600 0.171 0.000 1.052 107 K CA 0.173 56.529 56.287 0.116 0.000 0.948 107 K CB -0.560 31.995 32.500 0.090 0.000 0.728 107 K HN -0.009 nan 8.250 nan 0.000 0.448 108 F N 1.107 121.062 119.950 0.009 0.000 2.095 108 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 108 F C 1.680 177.467 175.800 -0.022 0.000 1.104 108 F CA 1.272 59.268 58.000 -0.007 0.000 1.232 108 F CB -0.523 38.494 39.000 0.028 0.000 0.987 108 F HN -0.055 nan 8.300 nan 0.000 0.475 109 I N -0.130 120.451 120.570 0.018 0.000 2.286 109 I HA -0.279 3.891 4.170 -0.000 0.000 0.248 109 I C 2.622 178.697 176.117 -0.070 0.000 1.115 109 I CA 1.119 62.361 61.300 -0.097 0.000 1.392 109 I CB -0.873 37.108 38.000 -0.032 0.000 1.065 109 I HN 0.155 nan 8.210 nan 0.000 0.418 110 A N 0.788 123.606 122.820 -0.003 0.000 1.877 110 A HA -0.241 4.079 4.320 -0.000 0.000 0.216 110 A C 1.927 179.500 177.584 -0.019 0.000 1.186 110 A CA 2.262 54.300 52.037 0.001 0.000 0.620 110 A CB -0.634 18.394 19.000 0.047 0.000 0.822 110 A HN 0.349 nan 8.150 nan 0.000 0.443 111 D N -0.366 120.029 120.400 -0.008 0.000 2.149 111 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 111 D C 1.918 178.177 176.300 -0.069 0.000 0.972 111 D CA 1.239 55.224 54.000 -0.024 0.000 0.835 111 D CB -0.279 40.516 40.800 -0.009 0.000 0.966 111 D HN 0.470 nan 8.370 nan 0.000 0.476 112 K N 0.041 120.361 120.400 -0.133 0.000 2.026 112 K HA -0.076 4.244 4.320 -0.000 0.000 0.208 112 K C 2.101 178.650 176.600 -0.084 0.000 1.048 112 K CA 1.357 57.537 56.287 -0.179 0.000 0.929 112 K CB -0.187 32.126 32.500 -0.311 0.000 0.713 112 K HN 0.075 nan 8.250 nan 0.000 0.439 113 T N 1.756 116.244 114.554 -0.110 0.000 2.746 113 T HA -0.161 4.189 4.350 -0.000 0.000 0.267 113 T C 1.733 176.361 174.700 -0.120 0.000 1.039 113 T CA 1.904 63.924 62.100 -0.135 0.000 1.142 113 T CB -0.131 68.621 68.868 -0.192 0.000 0.866 113 T HN 0.380 nan 8.240 nan 0.000 0.444 114 K N 0.826 121.179 120.400 -0.078 0.000 2.211 114 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 114 K C 1.961 178.554 176.600 -0.012 0.000 1.050 114 K CA 1.146 57.399 56.287 -0.056 0.000 0.945 114 K CB -0.595 31.893 32.500 -0.020 0.000 0.732 114 K HN 0.363 nan 8.250 nan 0.000 0.451 115 F N 1.693 121.563 119.950 -0.133 0.000 2.234 115 F HA 0.147 4.674 4.527 -0.000 0.000 0.296 115 F C 2.208 177.929 175.800 -0.131 0.000 1.089 115 F CA 0.878 58.800 58.000 -0.129 0.000 1.343 115 F CB -0.242 38.665 39.000 -0.156 0.000 1.040 115 F HN 0.087 nan 8.300 nan 0.000 0.498 116 A N 1.150 123.894 122.820 -0.126 0.000 1.877 116 A HA -0.118 4.202 4.320 -0.000 0.000 0.216 116 A C 2.279 179.694 177.584 -0.282 0.000 1.186 116 A CA 1.853 53.745 52.037 -0.242 0.000 0.620 116 A CB -1.213 17.712 19.000 -0.126 0.000 0.822 116 A HN 0.487 nan 8.150 nan 0.000 0.443 117 L N -0.656 120.433 121.223 -0.224 0.000 2.046 117 L HA -0.125 4.215 4.340 -0.000 0.000 0.208 117 L C 2.833 179.578 176.870 -0.209 0.000 1.077 117 L CA 1.046 55.759 54.840 -0.211 0.000 0.747 117 L CB -1.009 40.940 42.059 -0.183 0.000 0.896 117 L HN 0.499 nan 8.230 nan 0.000 0.432 118 G N -0.726 107.946 108.800 -0.214 0.000 2.475 118 G HA2 -0.295 3.664 3.960 -0.000 0.000 0.220 118 G HA3 -0.295 3.664 3.960 -0.000 0.000 0.220 118 G C 1.483 176.208 174.900 -0.291 0.000 1.125 118 G CA 0.550 45.521 45.100 -0.215 0.000 0.755 118 G HN 0.288 nan 8.290 nan 0.000 0.565 119 Q N -0.783 118.768 119.800 -0.416 0.000 2.360 119 Q HA 0.339 4.679 4.340 -0.000 0.000 0.202 119 Q C 1.763 177.601 176.000 -0.270 0.000 0.915 119 Q CA 0.718 56.284 55.803 -0.395 0.000 0.943 119 Q CB 0.355 28.745 28.738 -0.579 0.000 1.064 119 Q HN 0.536 nan 8.270 nan 0.000 0.511 120 G N -1.524 107.132 108.800 -0.241 0.000 2.213 120 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.226 120 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.226 120 G C 0.055 174.803 174.900 -0.253 0.000 0.992 120 G CA 0.089 45.063 45.100 -0.210 0.000 0.632 120 G HN 0.187 nan 8.290 nan 0.000 0.511 121 V N 1.165 120.911 119.914 -0.280 0.000 2.785 121 V HA 0.698 4.818 4.120 -0.000 0.000 0.300 121 V C 1.328 177.162 176.094 -0.433 0.000 1.062 121 V CA 0.225 62.322 62.300 -0.338 0.000 1.029 121 V CB 1.567 33.240 31.823 -0.250 0.000 1.024 121 V HN 0.722 nan 8.190 nan 0.000 0.477 122 G N 1.879 110.236 108.800 -0.739 0.000 2.448 122 G HA2 0.537 4.497 3.960 -0.000 0.000 0.285 122 G HA3 0.537 4.497 3.960 -0.000 0.000 0.285 122 G C -0.872 173.832 174.900 -0.325 0.000 1.176 122 G CA -0.310 44.243 45.100 -0.912 0.000 0.852 122 G HN 0.537 nan 8.290 nan 0.000 0.530 123 V N 1.771 121.695 119.914 0.017 0.000 2.667 123 V HA 0.426 4.546 4.120 -0.000 0.000 0.308 123 V C -0.000 176.288 176.094 0.323 0.000 1.048 123 V CA -0.647 61.735 62.300 0.136 0.000 0.928 123 V CB 1.882 33.668 31.823 -0.061 0.000 1.004 123 V HN 0.586 nan 8.190 nan 0.000 0.444 124 I N 4.839 125.538 120.570 0.215 0.000 2.359 124 I HA 0.330 4.500 4.170 -0.000 0.000 0.284 124 I C -0.756 175.363 176.117 0.003 0.000 1.018 124 I CA -0.454 60.889 61.300 0.072 0.000 1.173 124 I CB 1.420 39.460 38.000 0.066 0.000 1.326 124 I HN 0.385 nan 8.210 nan 0.000 0.462 125 L N 8.084 129.288 121.223 -0.032 0.000 2.289 125 L HA 0.568 4.908 4.340 -0.000 0.000 0.285 125 L C -0.661 176.198 176.870 -0.018 0.000 1.049 125 L CA 0.135 54.952 54.840 -0.039 0.000 0.804 125 L CB 1.093 43.110 42.059 -0.070 0.000 1.195 125 L HN 0.594 nan 8.230 nan 0.000 0.428 126 C N 5.750 125.040 119.300 -0.017 0.000 2.493 126 C HA 0.773 5.233 4.460 -0.000 0.000 0.326 126 C C -0.053 174.943 174.990 0.010 0.000 1.200 126 C CA -1.011 57.997 59.018 -0.017 0.000 1.739 126 C CB 0.780 28.489 27.740 -0.052 0.000 2.300 126 C HN 0.850 nan 8.230 nan 0.000 0.500 127 I N 0.375 120.963 120.570 0.030 0.000 2.647 127 I HA 1.003 5.173 4.170 -0.000 0.000 0.295 127 I C -0.233 175.917 176.117 0.055 0.000 1.078 127 I CA -0.385 60.962 61.300 0.078 0.000 1.048 127 I CB 2.218 40.304 38.000 0.142 0.000 1.239 127 I HN 0.851 nan 8.210 nan 0.000 0.421 128 G N 3.640 112.469 108.800 0.048 0.000 2.473 128 G HA2 0.411 4.371 3.960 -0.000 0.000 0.298 128 G HA3 0.411 4.371 3.960 -0.000 0.000 0.298 128 G C -1.961 172.962 174.900 0.038 0.000 1.575 128 G CA -0.658 44.419 45.100 -0.039 0.000 0.846 128 G HN 0.906 nan 8.290 nan 0.000 0.585 129 E N 0.365 120.624 120.200 0.098 0.000 2.204 129 E HA 0.627 4.977 4.350 -0.000 0.000 0.276 129 E C 0.283 177.012 176.600 0.214 0.000 0.974 129 E CA -0.520 55.980 56.400 0.165 0.000 0.815 129 E CB 1.374 31.220 29.700 0.243 0.000 1.119 129 E HN 0.673 nan 8.360 nan 0.000 0.393 130 T N 0.487 115.151 114.554 0.182 0.000 2.882 130 T HA 0.125 4.475 4.350 -0.000 0.000 0.287 130 T C 1.383 176.234 174.700 0.252 0.000 1.014 130 T CA -0.921 61.306 62.100 0.213 0.000 1.049 130 T CB 0.806 69.743 68.868 0.115 0.000 1.001 130 T HN 0.533 nan 8.240 nan 0.000 0.525 131 L N 0.137 121.507 121.223 0.245 0.000 2.137 131 L HA -0.154 4.186 4.340 -0.000 0.000 0.213 131 L C 2.250 179.096 176.870 -0.040 0.000 1.085 131 L CA 2.403 57.228 54.840 -0.024 0.000 0.760 131 L CB -0.886 41.160 42.059 -0.021 0.000 0.893 131 L HN 0.927 nan 8.230 nan 0.000 0.434 132 E N 0.594 120.804 120.200 0.016 0.000 2.028 132 E HA -0.204 4.146 4.350 -0.000 0.000 0.190 132 E C 1.974 178.581 176.600 0.011 0.000 0.984 132 E CA 1.608 58.010 56.400 0.003 0.000 0.800 132 E CB -0.138 29.572 29.700 0.017 0.000 0.758 132 E HN 0.529 nan 8.360 nan 0.000 0.448 133 E N 0.312 120.537 120.200 0.042 0.000 2.147 133 E HA -0.251 4.099 4.350 -0.000 0.000 0.199 133 E C 1.995 178.623 176.600 0.047 0.000 1.005 133 E CA 1.133 57.564 56.400 0.052 0.000 0.810 133 E CB -0.085 29.663 29.700 0.080 0.000 0.736 133 E HN 0.035 nan 8.360 nan 0.000 0.460 134 K N 1.002 121.425 120.400 0.038 0.000 2.025 134 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 134 K C 1.902 178.465 176.600 -0.062 0.000 1.049 134 K CA 0.967 57.248 56.287 -0.010 0.000 0.933 134 K CB 0.039 32.446 32.500 -0.154 0.000 0.714 134 K HN -0.047 nan 8.250 nan 0.000 0.438 135 K N 0.196 120.547 120.400 -0.082 0.000 2.152 135 K HA -0.108 4.212 4.320 -0.000 0.000 0.206 135 K C 1.696 178.274 176.600 -0.036 0.000 1.048 135 K CA 1.205 57.450 56.287 -0.071 0.000 0.933 135 K CB -0.237 32.226 32.500 -0.061 0.000 0.721 135 K HN 0.150 nan 8.250 nan 0.000 0.447 136 A N 0.264 123.074 122.820 -0.017 0.000 2.345 136 A HA 0.354 4.674 4.320 -0.000 0.000 0.225 136 A C 0.906 178.491 177.584 0.001 0.000 1.243 136 A CA 0.509 52.543 52.037 -0.006 0.000 0.875 136 A CB -0.210 18.791 19.000 0.002 0.000 0.929 136 A HN 0.303 nan 8.150 nan 0.000 0.502 137 G N 0.227 109.029 108.800 0.003 0.000 2.333 137 G HA2 -0.216 3.743 3.960 -0.000 0.000 0.296 137 G HA3 -0.216 3.743 3.960 -0.000 0.000 0.296 137 G C 0.404 175.314 174.900 0.017 0.000 1.059 137 G CA 0.495 45.601 45.100 0.011 0.000 1.050 137 G HN 0.322 nan 8.290 nan 0.000 0.508 138 K N -0.675 119.743 120.400 0.030 0.000 2.447 138 K HA 0.143 4.463 4.320 -0.000 0.000 0.205 138 K C 2.128 178.758 176.600 0.049 0.000 1.059 138 K CA 0.615 56.920 56.287 0.030 0.000 1.065 138 K CB 0.228 32.745 32.500 0.029 0.000 0.885 138 K HN 0.336 nan 8.250 nan 0.000 0.545 139 T N 2.198 116.800 114.554 0.079 0.000 2.635 139 T HA -0.124 4.226 4.350 -0.000 0.000 0.267 139 T C 1.657 176.394 174.700 0.063 0.000 1.040 139 T CA 0.981 63.156 62.100 0.125 0.000 1.156 139 T CB 0.064 69.039 68.868 0.178 0.000 0.863 139 T HN 0.045 nan 8.240 nan 0.000 0.430 140 L N 1.157 122.384 121.223 0.007 0.000 2.179 140 L HA 0.005 4.345 4.340 -0.000 0.000 0.208 140 L C 1.965 178.771 176.870 -0.106 0.000 1.096 140 L CA 1.691 56.493 54.840 -0.064 0.000 0.779 140 L CB -1.334 40.675 42.059 -0.083 0.000 0.922 140 L HN 0.301 nan 8.230 nan 0.000 0.443 141 D N -0.742 119.621 120.400 -0.062 0.000 2.123 141 D HA -0.173 4.467 4.640 -0.000 0.000 0.196 141 D C 2.299 178.569 176.300 -0.051 0.000 0.992 141 D CA 0.942 54.903 54.000 -0.064 0.000 0.833 141 D CB -0.233 40.551 40.800 -0.026 0.000 0.954 141 D HN 0.082 nan 8.370 nan 0.000 0.455 142 V N 0.334 120.243 119.914 -0.008 0.000 2.283 142 V HA -0.179 3.941 4.120 -0.000 0.000 0.243 142 V C 2.513 178.614 176.094 0.012 0.000 1.039 142 V CA 0.934 63.245 62.300 0.018 0.000 1.016 142 V CB -0.450 31.409 31.823 0.060 0.000 0.650 142 V HN 0.111 nan 8.190 nan 0.000 0.449 143 V N 0.092 120.015 119.914 0.015 0.000 2.324 143 V HA -0.323 3.797 4.120 -0.000 0.000 0.250 143 V C 2.458 178.516 176.094 -0.061 0.000 1.060 143 V CA 2.340 64.649 62.300 0.015 0.000 1.042 143 V CB -0.615 31.215 31.823 0.013 0.000 0.650 143 V HN 0.647 nan 8.190 nan 0.000 0.450 144 E N -0.597 119.461 120.200 -0.236 0.000 2.150 144 E HA -0.227 4.123 4.350 -0.000 0.000 0.193 144 E C 2.441 178.959 176.600 -0.136 0.000 0.985 144 E CA 0.895 57.010 56.400 -0.475 0.000 0.814 144 E CB -0.207 28.976 29.700 -0.862 0.000 0.752 144 E HN 0.425 nan 8.360 nan 0.000 0.466 145 R N 1.026 121.487 120.500 -0.065 0.000 2.115 145 R HA -0.152 4.188 4.340 -0.000 0.000 0.230 145 R C 1.878 178.214 176.300 0.060 0.000 1.111 145 R CA 1.337 57.444 56.100 0.012 0.000 0.976 145 R CB 0.120 30.426 30.300 0.010 0.000 0.870 145 R HN 0.267 nan 8.270 nan 0.000 0.445 146 Q N 0.044 119.884 119.800 0.066 0.000 2.089 146 Q HA -0.022 4.318 4.340 -0.000 0.000 0.195 146 Q C 2.314 178.400 176.000 0.144 0.000 0.963 146 Q CA 0.946 56.806 55.803 0.096 0.000 0.834 146 Q CB 0.034 28.825 28.738 0.088 0.000 0.906 146 Q HN 0.301 nan 8.270 nan 0.000 0.452 147 L N 1.120 122.450 121.223 0.179 0.000 2.083 147 L HA -0.206 4.134 4.340 -0.000 0.000 0.209 147 L C 2.082 179.131 176.870 0.300 0.000 1.083 147 L CA 0.728 55.741 54.840 0.287 0.000 0.752 147 L CB -0.397 41.867 42.059 0.343 0.000 0.899 147 L HN 0.303 nan 8.230 nan 0.000 0.433 148 N N 0.096 118.955 118.700 0.265 0.000 2.120 148 N HA -0.143 4.596 4.740 -0.000 0.000 0.188 148 N C 1.851 177.466 175.510 0.175 0.000 1.024 148 N CA 1.473 54.662 53.050 0.233 0.000 0.852 148 N CB -0.158 38.457 38.487 0.213 0.000 1.003 148 N HN 0.306 nan 8.380 nan 0.000 0.424 149 A N 0.603 123.511 122.820 0.147 0.000 1.908 149 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 149 A C 2.510 180.176 177.584 0.138 0.000 1.181 149 A CA 1.433 53.543 52.037 0.122 0.000 0.627 149 A CB -0.767 18.295 19.000 0.103 0.000 0.818 149 A HN 0.122 nan 8.150 nan 0.000 0.445 150 V N -0.441 119.580 119.914 0.179 0.000 2.295 150 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 150 V C 2.460 178.728 176.094 0.290 0.000 1.049 150 V CA 1.759 64.174 62.300 0.191 0.000 1.024 150 V CB -0.769 31.182 31.823 0.212 0.000 0.648 150 V HN 0.478 nan 8.190 nan 0.000 0.447 151 L N 0.096 121.540 121.223 0.369 0.000 2.079 151 L HA -0.152 4.188 4.340 -0.000 0.000 0.210 151 L C 2.489 179.460 176.870 0.168 0.000 1.081 151 L CA 1.769 56.778 54.840 0.281 0.000 0.752 151 L CB -1.042 41.096 42.059 0.132 0.000 0.896 151 L HN 0.346 nan 8.230 nan 0.000 0.433 152 E N -0.790 119.491 120.200 0.135 0.000 2.208 152 E HA -0.125 4.225 4.350 -0.000 0.000 0.193 152 E C 2.088 178.740 176.600 0.087 0.000 0.988 152 E CA 0.558 57.013 56.400 0.092 0.000 0.828 152 E CB -0.003 29.745 29.700 0.080 0.000 0.763 152 E HN 0.464 nan 8.360 nan 0.000 0.478 153 E N -0.046 120.214 120.200 0.101 0.000 2.127 153 E HA 0.062 4.412 4.350 -0.000 0.000 0.191 153 E C 0.380 177.031 176.600 0.085 0.000 0.964 153 E CA 0.322 56.768 56.400 0.076 0.000 0.832 153 E CB 0.577 30.307 29.700 0.050 0.000 0.790 153 E HN -0.008 nan 8.360 nan 0.000 0.465 154 V N 1.531 121.531 119.914 0.145 0.000 2.448 154 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 154 V C 0.537 176.843 176.094 0.353 0.000 1.025 154 V CA -0.539 61.851 62.300 0.150 0.000 0.859 154 V CB 2.003 33.798 31.823 -0.046 0.000 0.988 154 V HN -0.037 nan 8.190 nan 0.000 0.431 155 K N 1.116 121.663 120.400 0.245 0.000 2.380 155 K HA 0.243 4.563 4.320 -0.000 0.000 0.198 155 K C -0.251 176.497 176.600 0.246 0.000 1.070 155 K CA -0.082 56.337 56.287 0.219 0.000 1.040 155 K CB 0.646 33.203 32.500 0.095 0.000 0.903 155 K HN 0.709 nan 8.250 nan 0.000 0.549 156 D N -0.795 119.765 120.400 0.267 0.000 2.492 156 D HA 0.162 4.802 4.640 -0.000 0.000 0.248 156 D C -1.236 175.233 176.300 0.281 0.000 1.101 156 D CA -0.594 53.541 54.000 0.224 0.000 0.840 156 D CB 0.690 41.548 40.800 0.095 0.000 1.209 156 D HN -0.048 nan 8.370 nan 0.000 0.524 157 W N 3.393 124.681 121.300 -0.020 0.000 1.903 157 W HA 0.232 4.892 4.660 -0.000 0.000 0.349 157 W C 1.213 177.728 176.519 -0.007 0.000 0.814 157 W CA -0.346 56.991 57.345 -0.014 0.000 2.728 157 W CB 0.120 29.570 29.460 -0.017 0.000 1.621 157 W HN 0.307 nan 8.180 nan 0.000 0.644 158 T N -0.149 114.495 114.554 0.149 0.000 2.612 158 T HA -0.171 4.179 4.350 -0.000 0.000 0.259 158 T C 1.333 176.086 174.700 0.087 0.000 1.065 158 T CA 1.381 63.541 62.100 0.100 0.000 1.167 158 T CB -0.335 68.566 68.868 0.054 0.000 0.863 158 T HN 0.152 nan 8.240 nan 0.000 0.407 159 N N 2.391 121.108 118.700 0.028 0.000 2.878 159 N HA 0.165 4.905 4.740 -0.000 0.000 0.282 159 N C -0.877 174.649 175.510 0.026 0.000 1.284 159 N CA -0.014 53.044 53.050 0.014 0.000 1.053 159 N CB -0.166 38.245 38.487 -0.126 0.000 1.382 159 N HN 0.211 nan 8.380 nan 0.000 0.529 160 V N 0.366 120.320 119.914 0.068 0.000 2.604 160 V HA 0.429 4.549 4.120 -0.000 0.000 0.305 160 V C -0.167 175.976 176.094 0.082 0.000 1.043 160 V CA -0.864 61.450 62.300 0.024 0.000 0.888 160 V CB 2.164 33.865 31.823 -0.202 0.000 0.995 160 V HN 0.048 nan 8.190 nan 0.000 0.429 161 V N 4.741 124.667 119.914 0.021 0.000 2.769 161 V HA 0.606 4.726 4.120 -0.000 0.000 0.312 161 V C -0.363 175.685 176.094 -0.077 0.000 1.061 161 V CA -0.753 61.467 62.300 -0.133 0.000 0.931 161 V CB 2.132 33.653 31.823 -0.504 0.000 1.010 161 V HN 0.578 nan 8.190 nan 0.000 0.433 162 V N 2.253 122.137 119.914 -0.049 0.000 2.547 162 V HA 0.827 4.947 4.120 -0.000 0.000 0.299 162 V C 0.279 176.334 176.094 -0.064 0.000 1.040 162 V CA -0.492 61.806 62.300 -0.002 0.000 0.913 162 V CB 1.694 33.557 31.823 0.067 0.000 0.992 162 V HN 1.046 nan 8.190 nan 0.000 0.449 163 A N 3.985 126.779 122.820 -0.043 0.000 2.323 163 A HA 0.619 4.939 4.320 -0.000 0.000 0.305 163 A C -1.126 176.445 177.584 -0.022 0.000 1.275 163 A CA -0.462 51.539 52.037 -0.059 0.000 0.804 163 A CB 0.285 19.241 19.000 -0.073 0.000 1.152 163 A HN 0.801 nan 8.150 nan 0.000 0.487 164 Y N 1.972 122.175 120.300 -0.163 0.000 2.336 164 Y HA 0.438 4.988 4.550 -0.000 0.000 0.335 164 Y C 0.127 175.912 175.900 -0.192 0.000 1.046 164 Y CA -0.200 57.819 58.100 -0.134 0.000 1.198 164 Y CB 0.840 39.235 38.460 -0.109 0.000 1.182 164 Y HN 0.665 nan 8.280 nan 0.000 0.502 165 E N 8.017 127.756 120.200 -0.767 0.000 3.386 165 E HA 0.212 4.562 4.350 -0.000 0.000 0.236 165 E C -2.716 173.436 176.600 -0.746 0.000 1.227 165 E CA -2.080 53.901 56.400 -0.699 0.000 0.970 165 E CB 0.696 30.149 29.700 -0.412 0.000 1.343 165 E HN 0.521 nan 8.360 nan 0.000 0.397 166 P HA -0.145 nan 4.420 nan 0.000 0.255 166 P C 1.109 177.937 177.300 -0.786 0.000 1.151 166 P CA 0.320 62.817 63.100 -1.006 0.000 0.767 166 P CB 0.546 31.390 31.700 -1.426 0.000 0.736 167 V N 4.387 124.038 119.914 -0.438 0.000 2.568 167 V HA -0.186 3.933 4.120 -0.000 0.000 0.253 167 V C 1.783 177.785 176.094 -0.153 0.000 1.072 167 V CA 1.605 63.771 62.300 -0.223 0.000 1.084 167 V CB -1.174 30.616 31.823 -0.055 0.000 0.676 167 V HN 0.731 nan 8.190 nan 0.000 0.469 168 W N 0.078 121.358 121.300 -0.032 0.000 2.937 168 W HA 0.382 5.042 4.660 -0.000 0.000 0.245 168 W C 1.578 178.106 176.519 0.016 0.000 1.306 168 W CA 0.607 57.952 57.345 0.000 0.000 1.470 168 W CB -0.560 28.911 29.460 0.019 0.000 1.132 168 W HN 0.302 nan 8.180 nan 0.000 0.675 169 A N 0.879 123.431 122.820 -0.448 0.000 2.390 169 A HA 0.269 4.589 4.320 -0.000 0.000 0.232 169 A C 0.751 178.227 177.584 -0.180 0.000 1.233 169 A CA -0.331 51.538 52.037 -0.280 0.000 0.907 169 A CB -0.432 18.289 19.000 -0.464 0.000 0.967 169 A HN 0.165 nan 8.150 nan 0.000 0.512 170 I N 1.661 122.119 120.570 -0.186 0.000 2.471 170 I HA 0.174 4.344 4.170 -0.000 0.000 0.294 170 I C 1.357 177.436 176.117 -0.062 0.000 1.123 170 I CA 0.611 61.828 61.300 -0.138 0.000 1.336 170 I CB -0.244 37.663 38.000 -0.156 0.000 1.430 170 I HN 0.426 nan 8.210 nan 0.000 0.533 171 G N 4.583 113.353 108.800 -0.050 0.000 2.395 171 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.300 171 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.300 171 G C 0.714 175.617 174.900 0.005 0.000 0.998 171 G CA 0.745 45.834 45.100 -0.019 0.000 1.046 171 G HN 0.768 nan 8.290 nan 0.000 0.513 172 T N -4.054 110.511 114.554 0.019 0.000 3.000 172 T HA 0.455 4.804 4.350 -0.000 0.000 0.248 172 T C 2.206 176.938 174.700 0.054 0.000 1.034 172 T CA 1.374 63.501 62.100 0.045 0.000 1.060 172 T CB 0.638 69.549 68.868 0.072 0.000 0.983 172 T HN 2.044 nan 8.240 nan 0.000 0.482 173 G N 1.830 110.663 108.800 0.056 0.000 2.176 173 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.232 173 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.232 173 G C -0.151 174.806 174.900 0.095 0.000 0.986 173 G CA -0.085 45.054 45.100 0.066 0.000 0.643 173 G HN 0.969 nan 8.290 nan 0.000 0.522 174 L N -1.705 119.591 121.223 0.120 0.000 2.388 174 L HA 0.984 5.324 4.340 -0.000 0.000 0.267 174 L C 0.437 177.434 176.870 0.211 0.000 0.995 174 L CA -0.670 54.270 54.840 0.167 0.000 0.864 174 L CB 0.776 42.938 42.059 0.171 0.000 1.216 174 L HN 0.646 nan 8.230 nan 0.000 0.430 175 A N 2.141 125.092 122.820 0.217 0.000 2.310 175 A HA 0.870 5.190 4.320 -0.000 0.000 0.260 175 A C 0.798 178.579 177.584 0.329 0.000 1.112 175 A CA 0.092 52.297 52.037 0.281 0.000 0.804 175 A CB 0.198 19.405 19.000 0.346 0.000 1.081 175 A HN 1.119 nan 8.150 nan 0.000 0.499 176 A N -0.392 122.641 122.820 0.355 0.000 2.296 176 A HA 0.567 4.887 4.320 -0.000 0.000 0.264 176 A C 0.843 178.544 177.584 0.195 0.000 1.097 176 A CA 0.409 52.658 52.037 0.354 0.000 0.811 176 A CB -0.409 18.808 19.000 0.362 0.000 1.072 176 A HN 1.634 nan 8.150 nan 0.000 0.495 177 T N -2.024 112.592 114.554 0.103 0.000 2.918 177 T HA 0.471 4.821 4.350 -0.000 0.000 0.283 177 T C -2.115 172.451 174.700 -0.223 0.000 1.001 177 T CA -1.518 60.538 62.100 -0.073 0.000 1.041 177 T CB 1.102 69.940 68.868 -0.049 0.000 1.028 177 T HN 0.279 nan 8.240 nan 0.000 0.511 178 P HA -0.116 nan 4.420 nan 0.000 0.216 178 P C 1.047 178.197 177.300 -0.251 0.000 1.150 178 P CA 1.188 63.834 63.100 -0.757 0.000 0.843 178 P CB 0.085 31.238 31.700 -0.912 0.000 0.787 179 E N -0.288 119.802 120.200 -0.183 0.000 2.001 179 E HA -0.185 4.165 4.350 -0.000 0.000 0.195 179 E C 1.856 178.436 176.600 -0.032 0.000 1.002 179 E CA 1.383 57.730 56.400 -0.088 0.000 0.819 179 E CB -1.296 28.362 29.700 -0.069 0.000 0.769 179 E HN 0.201 nan 8.360 nan 0.000 0.454 180 D N 0.695 121.101 120.400 0.010 0.000 2.157 180 D HA -0.271 4.369 4.640 -0.000 0.000 0.191 180 D C 1.896 178.261 176.300 0.108 0.000 1.004 180 D CA 1.897 55.947 54.000 0.083 0.000 0.854 180 D CB -0.533 40.365 40.800 0.162 0.000 0.936 180 D HN 0.262 nan 8.370 nan 0.000 0.446 181 A N 0.704 123.581 122.820 0.094 0.000 1.902 181 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 181 A C 2.156 179.685 177.584 -0.092 0.000 1.181 181 A CA 1.355 53.435 52.037 0.073 0.000 0.623 181 A CB -0.468 18.536 19.000 0.008 0.000 0.818 181 A HN 0.100 nan 8.150 nan 0.000 0.443 182 Q N 0.053 119.800 119.800 -0.089 0.000 2.096 182 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 182 Q C 1.538 177.531 176.000 -0.011 0.000 0.982 182 Q CA 1.909 57.663 55.803 -0.083 0.000 0.850 182 Q CB -0.419 28.288 28.738 -0.053 0.000 0.901 182 Q HN 0.642 nan 8.270 nan 0.000 0.422 183 D N 0.075 120.479 120.400 0.007 0.000 2.104 183 D HA -0.158 4.481 4.640 -0.000 0.000 0.194 183 D C 2.029 178.344 176.300 0.026 0.000 0.994 183 D CA 1.152 55.165 54.000 0.021 0.000 0.830 183 D CB -0.234 40.582 40.800 0.027 0.000 0.959 183 D HN 0.328 nan 8.370 nan 0.000 0.452 184 I N 0.099 120.688 120.570 0.032 0.000 2.353 184 I HA -0.185 3.985 4.170 -0.000 0.000 0.248 184 I C 2.391 178.506 176.117 -0.004 0.000 1.119 184 I CA 0.792 62.072 61.300 -0.033 0.000 1.417 184 I CB -0.329 37.593 38.000 -0.129 0.000 1.078 184 I HN 0.103 nan 8.210 nan 0.000 0.421 185 H N 0.739 119.744 119.070 -0.108 0.000 2.321 185 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 185 H C 2.414 177.715 175.328 -0.045 0.000 1.087 185 H CA 1.261 57.263 56.048 -0.078 0.000 1.319 185 H CB 0.162 29.914 29.762 -0.017 0.000 1.379 185 H HN 0.367 nan 8.280 nan 0.000 0.501 186 A N 0.447 123.337 122.820 0.117 0.000 1.933 186 A HA -0.164 4.156 4.320 -0.000 0.000 0.218 186 A C 2.592 180.196 177.584 0.034 0.000 1.175 186 A CA 1.688 53.758 52.037 0.056 0.000 0.628 186 A CB -0.498 18.525 19.000 0.038 0.000 0.814 186 A HN 0.272 nan 8.150 nan 0.000 0.444 187 S N -0.233 115.480 115.700 0.021 0.000 2.368 187 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 187 S C 1.788 176.408 174.600 0.032 0.000 1.030 187 S CA 1.446 59.655 58.200 0.014 0.000 0.999 187 S CB -0.460 62.732 63.200 -0.014 0.000 0.844 187 S HN 0.563 nan 8.310 nan 0.000 0.459 188 I N 0.956 121.526 120.570 -0.000 0.000 2.226 188 I HA -0.170 4.000 4.170 -0.000 0.000 0.245 188 I C 2.713 178.871 176.117 0.067 0.000 1.100 188 I CA 1.113 62.431 61.300 0.030 0.000 1.374 188 I CB -0.274 37.681 38.000 -0.074 0.000 1.057 188 I HN 0.187 nan 8.210 nan 0.000 0.413 189 R N 0.988 121.501 120.500 0.022 0.000 2.066 189 R HA -0.140 4.200 4.340 -0.000 0.000 0.232 189 R C 2.211 178.508 176.300 -0.006 0.000 1.131 189 R CA 1.185 57.284 56.100 -0.002 0.000 0.955 189 R CB 0.080 30.382 30.300 0.003 0.000 0.851 189 R HN 0.059 nan 8.270 nan 0.000 0.432 190 K N -0.002 120.411 120.400 0.021 0.000 2.217 190 K HA -0.107 4.213 4.320 -0.000 0.000 0.202 190 K C 1.668 178.285 176.600 0.029 0.000 1.051 190 K CA 0.687 56.979 56.287 0.009 0.000 0.952 190 K CB -0.430 32.081 32.500 0.019 0.000 0.736 190 K HN 0.154 nan 8.250 nan 0.000 0.453 191 F N 1.719 121.631 119.950 -0.064 0.000 2.051 191 F HA -0.146 4.381 4.527 -0.000 0.000 0.296 191 F C 1.684 177.422 175.800 -0.104 0.000 1.122 191 F CA 1.392 59.349 58.000 -0.071 0.000 1.201 191 F CB -0.512 38.449 39.000 -0.065 0.000 0.978 191 F HN -0.124 nan 8.300 nan 0.000 0.472 192 L N -0.008 121.067 121.223 -0.246 0.000 2.642 192 L HA -0.119 4.221 4.340 -0.000 0.000 0.236 192 L C 2.352 179.037 176.870 -0.309 0.000 1.169 192 L CA 0.567 55.170 54.840 -0.395 0.000 0.851 192 L CB -1.019 40.879 42.059 -0.268 0.000 0.968 192 L HN 0.348 nan 8.230 nan 0.000 0.453 193 A N -0.070 122.626 122.820 -0.207 0.000 1.862 193 A HA -0.116 4.204 4.320 -0.000 0.000 0.211 193 A C 2.432 179.904 177.584 -0.186 0.000 1.220 193 A CA 1.119 53.060 52.037 -0.160 0.000 0.616 193 A CB -0.597 18.347 19.000 -0.094 0.000 0.878 193 A HN 0.418 nan 8.150 nan 0.000 0.453 194 S N -0.677 114.912 115.700 -0.185 0.000 2.500 194 S HA -0.034 4.436 4.470 -0.000 0.000 0.239 194 S C 1.586 176.036 174.600 -0.250 0.000 0.989 194 S CA 1.329 59.425 58.200 -0.174 0.000 0.951 194 S CB -0.088 63.039 63.200 -0.122 0.000 0.759 194 S HN 0.445 nan 8.310 nan 0.000 0.523 195 K N -0.259 119.906 120.400 -0.391 0.000 2.348 195 K HA 0.312 4.632 4.320 -0.000 0.000 0.194 195 K C 0.606 177.010 176.600 -0.326 0.000 1.052 195 K CA 0.132 56.178 56.287 -0.402 0.000 1.004 195 K CB 0.267 32.381 32.500 -0.643 0.000 0.873 195 K HN 0.324 nan 8.250 nan 0.000 0.523 196 L N -0.927 120.104 121.223 -0.320 0.000 2.878 196 L HA 0.284 4.624 4.340 -0.000 0.000 0.253 196 L C 0.554 177.317 176.870 -0.178 0.000 1.135 196 L CA 0.436 55.111 54.840 -0.276 0.000 0.943 196 L CB 0.407 42.233 42.059 -0.387 0.000 1.307 196 L HN 0.191 nan 8.230 nan 0.000 0.545 197 G N 0.202 108.909 108.800 -0.155 0.000 2.525 197 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.685 197 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.685 197 G C -0.303 174.539 174.900 -0.096 0.000 1.285 197 G CA -0.263 44.774 45.100 -0.105 0.000 0.849 197 G HN 0.021 nan 8.290 nan 0.000 0.653 198 D N -0.290 120.068 120.400 -0.070 0.000 2.149 198 D HA -0.003 4.637 4.640 -0.000 0.000 0.201 198 D C 2.326 178.599 176.300 -0.045 0.000 0.972 198 D CA 1.219 55.186 54.000 -0.056 0.000 0.835 198 D CB 0.148 40.923 40.800 -0.041 0.000 0.966 198 D HN 0.407 nan 8.370 nan 0.000 0.476 199 K N 0.303 120.681 120.400 -0.038 0.000 2.026 199 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 199 K C 1.939 178.523 176.600 -0.026 0.000 1.048 199 K CA 1.268 57.540 56.287 -0.025 0.000 0.929 199 K CB -0.094 32.394 32.500 -0.019 0.000 0.713 199 K HN 0.094 nan 8.250 nan 0.000 0.439 200 A N 0.891 123.685 122.820 -0.043 0.000 1.897 200 A HA -0.020 4.300 4.320 -0.000 0.000 0.215 200 A C 2.279 179.830 177.584 -0.056 0.000 1.181 200 A CA 1.645 53.657 52.037 -0.040 0.000 0.620 200 A CB -0.576 18.382 19.000 -0.070 0.000 0.821 200 A HN 0.436 nan 8.150 nan 0.000 0.443 201 A N -0.559 122.206 122.820 -0.092 0.000 1.978 201 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 201 A C 2.329 179.887 177.584 -0.043 0.000 1.170 201 A CA 2.047 54.029 52.037 -0.091 0.000 0.636 201 A CB -0.647 18.291 19.000 -0.103 0.000 0.810 201 A HN 0.428 nan 8.150 nan 0.000 0.448 202 S N -0.735 114.948 115.700 -0.029 0.000 2.470 202 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 202 S C 1.635 176.239 174.600 0.005 0.000 1.006 202 S CA 1.010 59.204 58.200 -0.010 0.000 0.934 202 S CB -0.064 63.130 63.200 -0.010 0.000 0.778 202 S HN 0.739 nan 8.310 nan 0.000 0.517 203 E N 0.604 120.810 120.200 0.010 0.000 2.140 203 E HA 0.153 4.503 4.350 -0.000 0.000 0.191 203 E C 0.250 176.873 176.600 0.038 0.000 0.973 203 E CA -0.076 56.341 56.400 0.029 0.000 0.829 203 E CB 0.060 29.781 29.700 0.035 0.000 0.781 203 E HN 0.339 nan 8.360 nan 0.000 0.466 204 L N 2.340 123.586 121.223 0.038 0.000 2.559 204 L HA -0.027 4.312 4.340 -0.000 0.000 0.282 204 L C 0.190 177.074 176.870 0.022 0.000 1.232 204 L CA 0.186 55.059 54.840 0.054 0.000 0.885 204 L CB 0.308 42.406 42.059 0.065 0.000 1.131 204 L HN -0.058 nan 8.230 nan 0.000 0.498 205 R N 3.963 124.456 120.500 -0.012 0.000 2.368 205 R HA 0.538 4.877 4.340 -0.000 0.000 0.302 205 R C -0.681 175.577 176.300 -0.071 0.000 1.002 205 R CA -0.160 55.910 56.100 -0.050 0.000 0.929 205 R CB 0.931 31.148 30.300 -0.140 0.000 1.073 205 R HN 0.447 nan 8.270 nan 0.000 0.464 206 I N 5.378 125.920 120.570 -0.047 0.000 2.437 206 I HA 0.242 4.412 4.170 -0.000 0.000 0.279 206 I C -0.565 175.528 176.117 -0.039 0.000 1.028 206 I CA -0.517 60.721 61.300 -0.103 0.000 1.142 206 I CB 0.915 38.813 38.000 -0.169 0.000 1.266 206 I HN 0.311 nan 8.210 nan 0.000 0.461 207 L N 5.824 127.007 121.223 -0.066 0.000 2.326 207 L HA 0.315 4.655 4.340 -0.000 0.000 0.278 207 L C -0.422 176.495 176.870 0.079 0.000 1.092 207 L CA -0.575 54.264 54.840 -0.002 0.000 0.810 207 L CB 0.652 42.682 42.059 -0.048 0.000 1.153 207 L HN 0.456 nan 8.230 nan 0.000 0.439 208 Y N 1.800 122.096 120.300 -0.007 0.000 2.334 208 Y HA 0.664 5.214 4.550 -0.000 0.000 0.328 208 Y C 0.190 176.104 175.900 0.024 0.000 1.130 208 Y CA -0.527 57.594 58.100 0.035 0.000 1.163 208 Y CB 1.711 40.005 38.460 -0.277 0.000 1.207 208 Y HN 0.522 nan 8.280 nan 0.000 0.471 209 G N 1.424 109.623 108.800 -1.002 0.000 2.574 209 G HA2 0.573 4.533 3.960 -0.000 0.000 0.299 209 G HA3 0.573 4.533 3.960 -0.000 0.000 0.299 209 G C -0.777 173.609 174.900 -0.857 0.000 1.298 209 G CA -0.729 43.974 45.100 -0.662 0.000 0.952 209 G HN 1.471 nan 8.290 nan 0.000 0.477 210 G N -0.517 108.028 108.800 -0.425 0.000 3.306 210 G HA2 0.364 4.324 3.960 -0.000 0.000 0.672 210 G HA3 0.364 4.324 3.960 -0.000 0.000 0.672 210 G C 0.399 175.266 174.900 -0.054 0.000 1.212 210 G CA 0.210 45.132 45.100 -0.296 0.000 1.150 210 G HN 1.844 nan 8.290 nan 0.000 0.509 211 S N -1.768 113.923 115.700 -0.015 0.000 3.420 211 S HA -0.129 4.340 4.470 -0.000 0.000 0.367 211 S C 1.337 176.004 174.600 0.112 0.000 1.063 211 S CA 1.837 60.071 58.200 0.056 0.000 1.073 211 S CB -1.236 62.016 63.200 0.088 0.000 0.905 211 S HN 2.353 nan 8.310 nan 0.000 0.485 212 A N 1.327 124.198 122.820 0.085 0.000 2.388 212 A HA 0.645 4.965 4.320 -0.000 0.000 0.257 212 A C 0.401 177.953 177.584 -0.053 0.000 1.095 212 A CA 0.271 52.324 52.037 0.028 0.000 0.791 212 A CB 0.357 19.314 19.000 -0.072 0.000 1.029 212 A HN 0.828 nan 8.150 nan 0.000 0.489 213 N N -0.470 118.187 118.700 -0.070 0.000 3.277 213 N HA 0.501 5.241 4.740 -0.000 0.000 0.278 213 N C 0.870 176.357 175.510 -0.039 0.000 1.544 213 N CA -0.206 52.824 53.050 -0.034 0.000 0.869 213 N CB 0.271 38.764 38.487 0.011 0.000 1.584 213 N HN 0.375 nan 8.380 nan 0.000 0.564 214 G N -0.487 108.309 108.800 -0.007 0.000 2.446 214 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 214 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 214 G C 0.842 175.750 174.900 0.013 0.000 1.168 214 G CA 1.258 46.357 45.100 -0.001 0.000 0.771 214 G HN 0.495 nan 8.290 nan 0.000 0.551 215 S N 1.247 116.962 115.700 0.025 0.000 2.458 215 S HA -0.057 4.413 4.470 -0.000 0.000 0.223 215 S C 2.023 176.658 174.600 0.059 0.000 1.019 215 S CA 0.886 59.108 58.200 0.037 0.000 0.937 215 S CB -0.099 63.120 63.200 0.031 0.000 0.788 215 S HN 0.698 nan 8.310 nan 0.000 0.511 216 N N 2.065 120.815 118.700 0.083 0.000 2.353 216 N HA 0.223 4.963 4.740 -0.000 0.000 0.185 216 N C 1.248 176.907 175.510 0.249 0.000 1.098 216 N CA 0.753 53.890 53.050 0.145 0.000 0.872 216 N CB -0.398 38.208 38.487 0.197 0.000 0.970 216 N HN 0.248 nan 8.380 nan 0.000 0.467 217 A N 1.103 124.017 122.820 0.156 0.000 1.902 217 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 217 A C 2.251 180.050 177.584 0.359 0.000 1.181 217 A CA 1.971 54.141 52.037 0.221 0.000 0.623 217 A CB -1.045 17.920 19.000 -0.058 0.000 0.818 217 A HN 0.334 nan 8.150 nan 0.000 0.443 218 V N -1.217 118.816 119.914 0.198 0.000 2.828 218 V HA -0.193 3.927 4.120 -0.000 0.000 0.260 218 V C 2.243 178.407 176.094 0.117 0.000 1.101 218 V CA 2.433 64.823 62.300 0.150 0.000 1.123 218 V CB -2.194 29.677 31.823 0.080 0.000 0.704 218 V HN 0.699 nan 8.190 nan 0.000 0.493 219 T N -2.940 111.668 114.554 0.089 0.000 3.023 219 T HA 0.034 4.384 4.350 -0.000 0.000 0.266 219 T C 1.300 175.916 174.700 -0.141 0.000 1.093 219 T CA 0.996 63.051 62.100 -0.075 0.000 1.129 219 T CB -0.681 68.078 68.868 -0.182 0.000 0.899 219 T HN 0.483 nan 8.240 nan 0.000 0.491 220 F N 1.413 121.429 119.950 0.111 0.000 2.731 220 F HA 0.438 4.965 4.527 -0.000 0.000 0.304 220 F C 2.115 177.945 175.800 0.051 0.000 1.133 220 F CA -0.591 57.448 58.000 0.065 0.000 1.380 220 F CB -0.148 38.919 39.000 0.112 0.000 1.079 220 F HN 0.105 nan 8.300 nan 0.000 0.550 221 K N 0.673 121.175 120.400 0.170 0.000 1.991 221 K HA -0.155 4.165 4.320 -0.000 0.000 0.212 221 K C -0.004 176.603 176.600 0.012 0.000 1.049 221 K CA 1.590 57.925 56.287 0.080 0.000 0.932 221 K CB -0.113 32.414 32.500 0.046 0.000 0.717 221 K HN 0.123 nan 8.250 nan 0.000 0.441 222 D N 1.831 122.229 120.400 -0.003 0.000 2.518 222 D HA 0.126 4.766 4.640 -0.000 0.000 0.230 222 D C -0.768 175.520 176.300 -0.021 0.000 1.138 222 D CA 0.041 54.028 54.000 -0.022 0.000 0.964 222 D CB 0.950 41.734 40.800 -0.026 0.000 1.011 222 D HN 0.016 nan 8.370 nan 0.000 0.517 223 K N 0.787 121.181 120.400 -0.010 0.000 2.687 223 K HA 0.343 4.663 4.320 -0.000 0.000 0.249 223 K C 0.327 176.922 176.600 -0.008 0.000 0.994 223 K CA -0.594 55.688 56.287 -0.009 0.000 0.913 223 K CB 1.924 34.435 32.500 0.018 0.000 1.202 223 K HN 0.143 nan 8.250 nan 0.000 0.460 224 A N 1.760 124.576 122.820 -0.008 0.000 1.930 224 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 224 A C 0.979 178.577 177.584 0.022 0.000 1.175 224 A CA 1.476 53.513 52.037 0.000 0.000 0.627 224 A CB 0.020 19.019 19.000 -0.001 0.000 0.815 224 A HN 0.560 nan 8.150 nan 0.000 0.443 225 D N -0.678 119.744 120.400 0.037 0.000 2.340 225 D HA 0.185 4.825 4.640 -0.000 0.000 0.217 225 D C -0.464 175.937 176.300 0.169 0.000 1.081 225 D CA 0.300 54.352 54.000 0.088 0.000 0.842 225 D CB 0.593 41.452 40.800 0.098 0.000 0.934 225 D HN 0.095 nan 8.370 nan 0.000 0.511 226 V N 2.164 122.126 119.914 0.080 0.000 2.277 226 V HA 0.083 4.203 4.120 -0.000 0.000 0.269 226 V C 0.433 176.566 176.094 0.064 0.000 1.036 226 V CA -0.401 61.936 62.300 0.062 0.000 0.821 226 V CB 1.583 33.332 31.823 -0.124 0.000 1.052 226 V HN -0.113 nan 8.190 nan 0.000 0.462 227 D N 3.359 123.827 120.400 0.114 0.000 2.349 227 D HA 0.265 4.905 4.640 -0.000 0.000 0.215 227 D C 1.055 177.523 176.300 0.281 0.000 1.016 227 D CA 1.145 55.233 54.000 0.146 0.000 0.870 227 D CB 1.303 42.159 40.800 0.093 0.000 0.917 227 D HN 0.688 nan 8.370 nan 0.000 0.524 228 G N -0.914 107.998 108.800 0.188 0.000 2.565 228 G HA2 0.429 4.389 3.960 -0.000 0.000 0.142 228 G HA3 0.429 4.389 3.960 -0.000 0.000 0.142 228 G C -1.709 173.180 174.900 -0.018 0.000 1.181 228 G CA -0.728 44.511 45.100 0.232 0.000 1.066 228 G HN 0.011 nan 8.290 nan 0.000 0.530 229 F N -0.831 119.150 119.950 0.053 0.000 2.650 229 F HA 0.624 5.151 4.527 -0.000 0.000 0.310 229 F C -1.143 174.666 175.800 0.014 0.000 1.112 229 F CA -0.526 57.489 58.000 0.024 0.000 0.986 229 F CB 2.399 41.400 39.000 0.001 0.000 1.285 229 F HN 0.395 nan 8.300 nan 0.000 0.440 230 L N 4.435 125.788 121.223 0.216 0.000 2.301 230 L HA 0.654 4.994 4.340 -0.000 0.000 0.278 230 L C -1.187 175.712 176.870 0.048 0.000 1.022 230 L CA -0.548 54.348 54.840 0.092 0.000 0.854 230 L CB 1.032 43.088 42.059 -0.005 0.000 1.226 230 L HN 0.332 nan 8.230 nan 0.000 0.429 231 V N 5.838 125.801 119.914 0.081 0.000 2.385 231 V HA 0.473 4.593 4.120 -0.000 0.000 0.269 231 V C 0.988 177.066 176.094 -0.026 0.000 1.043 231 V CA 0.353 62.676 62.300 0.038 0.000 0.906 231 V CB 0.494 32.412 31.823 0.159 0.000 0.995 231 V HN 0.873 nan 8.190 nan 0.000 0.467 232 G N 3.716 112.490 108.800 -0.043 0.000 2.726 232 G HA2 0.159 4.119 3.960 -0.000 0.000 0.221 232 G HA3 0.159 4.119 3.960 -0.000 0.000 0.221 232 G C 1.457 176.325 174.900 -0.053 0.000 1.327 232 G CA 0.681 45.756 45.100 -0.042 0.000 0.884 232 G HN 0.796 nan 8.290 nan 0.000 0.581 233 G N 0.965 109.734 108.800 -0.051 0.000 2.440 233 G HA2 0.078 4.038 3.960 -0.000 0.000 0.218 233 G HA3 0.078 4.038 3.960 -0.000 0.000 0.218 233 G C 1.698 176.549 174.900 -0.081 0.000 1.154 233 G CA 1.601 46.667 45.100 -0.056 0.000 0.767 233 G HN 0.813 nan 8.290 nan 0.000 0.552 234 A N 0.707 123.483 122.820 -0.073 0.000 2.337 234 A HA 0.397 4.717 4.320 -0.000 0.000 0.227 234 A C 2.361 179.842 177.584 -0.170 0.000 1.259 234 A CA 1.239 53.232 52.037 -0.074 0.000 0.870 234 A CB -0.293 18.703 19.000 -0.007 0.000 0.927 234 A HN 0.564 nan 8.150 nan 0.000 0.497 235 S N 0.407 115.917 115.700 -0.316 0.000 2.428 235 S HA -0.093 4.377 4.470 -0.000 0.000 0.230 235 S C 1.346 175.573 174.600 -0.622 0.000 1.014 235 S CA 1.186 58.944 58.200 -0.736 0.000 0.957 235 S CB -0.748 62.212 63.200 -0.400 0.000 0.784 235 S HN 0.663 nan 8.310 nan 0.000 0.499 236 L N -0.890 120.060 121.223 -0.455 0.000 2.685 236 L HA 0.522 4.862 4.340 -0.000 0.000 0.233 236 L C 0.215 176.925 176.870 -0.268 0.000 1.173 236 L CA -0.394 54.156 54.840 -0.484 0.000 0.961 236 L CB -0.422 41.349 42.059 -0.480 0.000 1.217 236 L HN -0.003 nan 8.230 nan 0.000 0.478 237 K N 0.311 120.605 120.400 -0.176 0.000 2.281 237 K HA 0.443 4.763 4.320 -0.000 0.000 0.242 237 K C -1.898 174.695 176.600 -0.011 0.000 0.971 237 K CA -1.869 54.369 56.287 -0.081 0.000 0.834 237 K CB 2.068 34.539 32.500 -0.048 0.000 1.181 237 K HN -0.348 nan 8.250 nan 0.000 0.435 238 P HA -0.196 nan 4.420 nan 0.000 0.218 238 P C 0.480 177.818 177.300 0.063 0.000 1.149 238 P CA 1.147 64.268 63.100 0.035 0.000 0.817 238 P CB 0.136 31.842 31.700 0.010 0.000 0.785 239 E N -1.459 118.771 120.200 0.051 0.000 2.510 239 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 239 E C 1.435 178.092 176.600 0.095 0.000 1.072 239 E CA 0.249 56.679 56.400 0.050 0.000 0.883 239 E CB -1.036 28.681 29.700 0.029 0.000 0.818 239 E HN 0.189 nan 8.360 nan 0.000 0.548 240 F N 2.627 122.546 119.950 -0.052 0.000 2.134 240 F HA -0.168 4.359 4.527 -0.000 0.000 0.299 240 F C 2.189 177.958 175.800 -0.052 0.000 1.097 240 F CA 1.412 59.377 58.000 -0.058 0.000 1.264 240 F CB -0.425 38.549 39.000 -0.043 0.000 1.001 240 F HN 0.049 nan 8.300 nan 0.000 0.479 241 V N -1.182 118.709 119.914 -0.040 0.000 2.515 241 V HA -0.202 3.918 4.120 -0.000 0.000 0.250 241 V C 1.855 177.878 176.094 -0.119 0.000 1.058 241 V CA 2.240 64.448 62.300 -0.154 0.000 1.064 241 V CB -1.002 30.779 31.823 -0.071 0.000 0.675 241 V HN 0.192 nan 8.190 nan 0.000 0.461 242 D N 1.048 121.417 120.400 -0.052 0.000 2.218 242 D HA -0.087 4.553 4.640 -0.000 0.000 0.204 242 D C 1.944 178.224 176.300 -0.033 0.000 0.976 242 D CA 1.918 55.903 54.000 -0.025 0.000 0.853 242 D CB -0.304 40.494 40.800 -0.003 0.000 0.939 242 D HN 0.591 nan 8.370 nan 0.000 0.481 243 I N 0.245 120.763 120.570 -0.088 0.000 2.716 243 I HA -0.050 4.120 4.170 -0.000 0.000 0.259 243 I C 2.100 178.140 176.117 -0.128 0.000 1.172 243 I CA 0.423 61.645 61.300 -0.130 0.000 1.478 243 I CB 0.017 37.893 38.000 -0.207 0.000 1.104 243 I HN -0.073 nan 8.210 nan 0.000 0.439 244 I N 0.405 120.835 120.570 -0.234 0.000 2.761 244 I HA -0.103 4.067 4.170 -0.000 0.000 0.261 244 I C 0.797 176.929 176.117 0.026 0.000 1.198 244 I CA 1.207 62.361 61.300 -0.244 0.000 1.482 244 I CB -0.490 37.276 38.000 -0.389 0.000 1.100 244 I HN 0.214 nan 8.210 nan 0.000 0.445 245 N N 0.242 118.963 118.700 0.036 0.000 2.279 245 N HA -0.001 4.739 4.740 -0.000 0.000 0.226 245 N C 1.605 177.193 175.510 0.130 0.000 1.126 245 N CA 0.110 53.213 53.050 0.089 0.000 0.846 245 N CB 0.402 38.906 38.487 0.027 0.000 1.050 245 N HN 0.207 nan 8.380 nan 0.000 0.502 246 S N 0.365 116.192 115.700 0.211 0.000 2.423 246 S HA -0.061 4.409 4.470 -0.000 0.000 0.231 246 S C 1.420 176.112 174.600 0.153 0.000 1.014 246 S CA 0.606 58.925 58.200 0.199 0.000 0.965 246 S CB 0.030 63.400 63.200 0.284 0.000 0.785 246 S HN 0.257 nan 8.310 nan 0.000 0.495 247 R N 1.659 122.228 120.500 0.115 0.000 2.893 247 R HA 0.393 4.733 4.340 -0.000 0.000 0.317 247 R C 0.102 176.386 176.300 -0.027 0.000 1.239 247 R CA -0.187 55.876 56.100 -0.061 0.000 1.128 247 R CB -0.170 29.892 30.300 -0.397 0.000 1.377 247 R HN 0.587 nan 8.270 nan 0.000 0.583 248 N N 0.000 118.718 118.700 0.030 0.000 1.763 248 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 248 N CA 0.000 53.066 53.050 0.027 0.000 0.885 248 N CB 0.000 38.517 38.487 0.050 0.000 1.341 248 N HN 0.000 nan 8.380 nan 0.000 0.667