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 2r88_1_B DATA FIRST_RESID 3 DATA SEQUENCE FQLNEFSSSG LGRAYSGEGA IADDAGNVSR NPALITMFDR PTFSAGAVYI DATA SEQUENCE DPDVNISGTS PSGRSLKADN IAPTAWVPNM HFVAPINDQF GWGASITAND DATA SEQUENCE LATEFNDTYA GGSVGGTTDL ETMNLNLSGA YRLNNAWSFG LGFNAVYARA DATA SEQUENCE KIERFAGDLG QLVAGQIMQS PAGQTQQGQA LAATANGIDS NTKTAHLNGN DATA SEQUENCE QWGFGWNAGI LYELDKNNRY ALTYRSEVKI DFKGXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXTLNLPE MWEVSGYNRV DPQWAIHYSL AYTSWXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXKD AYRIALGTTY YYDDNWTFRT GIAFDDSPVP DATA SEQUENCE AQNRSISIPD QDRFWLSAGT TYAFNKDASV DVGVSYMHGQ SVKINEGPYQ DATA SEQUENCE FESEGKAWLF GTNFNYAF 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 3 F HA 0.000 nan 4.527 nan 0.000 0.279 3 F C 0.000 175.895 175.800 0.159 0.000 0.967 3 F CA 0.000 58.079 58.000 0.132 0.000 1.383 3 F CB 0.000 nan 39.000 nan 0.000 1.145 4 Q N 1.298 121.221 119.800 0.204 0.000 2.276 4 Q HA 0.804 5.147 4.340 0.005 0.000 0.267 4 Q C -0.467 175.573 176.000 0.067 0.000 1.135 4 Q CA 0.562 56.417 55.803 0.088 0.000 0.910 4 Q CB -0.488 nan 28.738 nan 0.000 1.271 4 Q HN 2.401 nan 8.270 nan 0.000 0.417 5 L N 1.897 123.163 121.223 0.072 0.000 2.343 5 L HA 0.678 5.021 4.340 0.005 0.000 0.278 5 L C -0.144 176.755 176.870 0.049 0.000 0.996 5 L CA -1.174 53.721 54.840 0.092 0.000 0.831 5 L CB 0.960 nan 42.059 nan 0.000 1.232 5 L HN 0.937 nan 8.230 nan 0.000 0.413 6 N N 1.923 120.604 118.700 -0.031 0.000 2.420 6 N HA 0.453 5.196 4.740 0.005 0.000 0.249 6 N C -0.503 174.919 175.510 -0.146 0.000 1.033 6 N CA -0.441 52.586 53.050 -0.039 0.000 0.944 6 N CB 1.327 39.807 38.487 -0.012 0.000 1.113 6 N HN 0.798 nan 8.380 nan 0.000 0.502 7 E N 1.586 121.752 120.200 -0.057 0.000 2.515 7 E HA 0.012 4.365 4.350 0.005 0.000 0.315 7 E C 0.249 176.852 176.600 0.005 0.000 1.523 7 E CA -0.245 56.123 56.400 -0.052 0.000 1.704 7 E CB -0.434 29.329 29.700 0.106 0.000 1.395 7 E HN 0.666 nan 8.360 nan 0.000 0.490 8 F N -0.646 119.301 119.950 -0.006 0.000 2.333 8 F HA -0.036 4.494 4.527 0.005 0.000 0.300 8 F C 0.786 176.738 175.800 0.252 0.000 1.083 8 F CA 0.163 58.242 58.000 0.132 0.000 1.395 8 F CB -0.080 38.983 39.000 0.105 0.000 1.056 8 F HN 0.052 nan 8.300 nan 0.000 0.529 9 S N -0.740 114.757 115.700 -0.338 0.000 2.550 9 S HA 0.378 4.851 4.470 0.005 0.000 0.270 9 S C 0.400 174.937 174.600 -0.105 0.000 1.145 9 S CA -0.231 57.903 58.200 -0.111 0.000 0.852 9 S CB 1.154 64.290 63.200 -0.106 0.000 1.119 9 S HN 0.407 nan 8.310 nan 0.000 0.465 10 S N 1.087 116.756 115.700 -0.051 0.000 2.603 10 S HA 0.068 4.541 4.470 0.005 0.000 0.220 10 S C 1.476 176.006 174.600 -0.117 0.000 0.967 10 S CA 0.992 59.141 58.200 -0.085 0.000 0.920 10 S CB -0.316 62.838 63.200 -0.077 0.000 0.773 10 S HN 0.669 nan 8.310 nan 0.000 0.529 11 S N 1.043 116.673 115.700 -0.116 0.000 2.356 11 S HA 0.195 4.668 4.470 0.005 0.000 0.219 11 S C 1.996 176.486 174.600 -0.184 0.000 1.036 11 S CA 1.039 59.174 58.200 -0.108 0.000 0.965 11 S CB -1.018 62.146 63.200 -0.060 0.000 0.864 11 S HN 0.716 nan 8.310 nan 0.000 0.471 12 G N 2.446 111.090 108.800 -0.260 0.000 2.418 12 G HA2 -0.125 3.838 3.960 0.005 0.000 0.217 12 G HA3 -0.125 3.838 3.960 0.005 0.000 0.217 12 G C 1.412 175.711 174.900 -1.001 0.000 1.158 12 G CA 0.712 45.565 45.100 -0.411 0.000 0.771 12 G HN 0.445 nan 8.290 nan 0.000 0.545 13 L N 1.483 122.084 121.223 -1.036 0.000 2.021 13 L HA -0.090 4.253 4.340 0.005 0.000 0.215 13 L C 2.656 179.314 176.870 -0.353 0.000 1.074 13 L CA 2.454 56.832 54.840 -0.770 0.000 0.760 13 L CB -1.257 40.652 42.059 -0.250 0.000 0.889 13 L HN 0.301 nan 8.230 nan 0.000 0.433 14 G N -0.174 108.495 108.800 -0.217 0.000 2.598 14 G HA2 -0.221 3.742 3.960 0.005 0.000 0.215 14 G HA3 -0.221 3.742 3.960 0.005 0.000 0.215 14 G C 1.473 176.356 174.900 -0.027 0.000 1.131 14 G CA 0.546 45.607 45.100 -0.065 0.000 0.785 14 G HN 0.654 nan 8.290 nan 0.000 0.539 15 R N -1.293 119.152 120.500 -0.092 0.000 2.472 15 R HA 0.608 4.951 4.340 0.005 0.000 0.279 15 R C 1.184 177.482 176.300 -0.003 0.000 0.953 15 R CA 0.634 56.759 56.100 0.042 0.000 1.088 15 R CB -0.059 30.328 30.300 0.144 0.000 1.197 15 R HN 0.460 nan 8.270 nan 0.000 0.536 16 A N 0.834 123.569 122.820 -0.141 0.000 2.887 16 A HA -0.268 4.055 4.320 0.005 0.000 0.257 16 A C -0.029 177.416 177.584 -0.232 0.000 1.372 16 A CA 0.978 52.938 52.037 -0.129 0.000 0.879 16 A CB -2.635 16.381 19.000 0.026 0.000 1.082 16 A HN 0.712 nan 8.150 nan 0.000 0.703 17 Y N -1.764 118.497 120.300 -0.066 0.000 3.091 17 Y HA -0.215 4.338 4.550 0.005 0.000 0.189 17 Y C 0.699 176.594 175.900 -0.008 0.000 1.520 17 Y CA 0.783 58.848 58.100 -0.058 0.000 1.121 17 Y CB -2.130 36.235 38.460 -0.159 0.000 1.411 17 Y HN 1.354 nan 8.280 nan 0.000 0.459 18 S N -0.457 115.355 115.700 0.187 0.000 2.433 18 S HA 0.631 5.104 4.470 0.005 0.000 0.310 18 S C 0.873 175.621 174.600 0.248 0.000 1.097 18 S CA -0.325 58.002 58.200 0.213 0.000 1.103 18 S CB 1.803 65.134 63.200 0.218 0.000 0.992 18 S HN 1.524 nan 8.310 nan 0.000 0.469 19 G N 2.570 111.468 108.800 0.163 0.000 2.273 19 G HA2 -0.225 3.738 3.960 0.005 0.000 0.280 19 G HA3 -0.225 3.738 3.960 0.005 0.000 0.280 19 G C 0.478 175.424 174.900 0.077 0.000 1.047 19 G CA 0.086 45.240 45.100 0.089 0.000 0.869 19 G HN 0.713 nan 8.290 nan 0.000 0.502 20 E N -0.380 119.893 120.200 0.121 0.000 2.472 20 E HA -0.006 4.348 4.350 0.005 0.000 0.200 20 E C 2.259 178.857 176.600 -0.003 0.000 1.046 20 E CA 0.892 57.371 56.400 0.133 0.000 0.871 20 E CB -0.236 29.661 29.700 0.328 0.000 0.806 20 E HN 0.677 nan 8.360 nan 0.000 0.533 21 G N -0.112 108.680 108.800 -0.013 0.000 3.042 21 G HA2 0.210 4.174 3.960 0.005 0.000 0.212 21 G HA3 0.210 4.174 3.960 0.005 0.000 0.212 21 G C 1.182 176.041 174.900 -0.068 0.000 1.166 21 G CA 0.529 45.603 45.100 -0.043 0.000 0.767 21 G HN 0.297 nan 8.290 nan 0.000 0.546 22 A N -0.388 122.375 122.820 -0.093 0.000 2.263 22 A HA 0.492 4.815 4.320 0.005 0.000 0.200 22 A C 0.555 177.967 177.584 -0.287 0.000 1.428 22 A CA -0.270 51.665 52.037 -0.170 0.000 1.050 22 A CB 0.224 19.115 19.000 -0.181 0.000 1.226 22 A HN 0.285 nan 8.150 nan 0.000 0.501 23 I N 0.607 121.034 120.570 -0.239 0.000 2.519 23 I HA 0.519 4.692 4.170 0.005 0.000 0.287 23 I C 0.085 176.022 176.117 -0.300 0.000 1.047 23 I CA -0.181 60.878 61.300 -0.401 0.000 1.381 23 I CB 1.609 39.485 38.000 -0.207 0.000 1.417 23 I HN 0.152 nan 8.210 nan 0.000 0.540 24 A N 5.322 127.915 122.820 -0.379 0.000 3.415 24 A HA 0.307 4.630 4.320 0.005 0.000 0.244 24 A C -0.273 177.140 177.584 -0.286 0.000 0.988 24 A CA -0.499 51.376 52.037 -0.271 0.000 0.991 24 A CB -0.190 18.574 19.000 -0.393 0.000 1.240 24 A HN 0.743 nan 8.150 nan 0.000 0.541 25 D N 0.925 121.237 120.400 -0.147 0.000 2.339 25 D HA 0.147 4.790 4.640 0.005 0.000 0.217 25 D C -0.092 176.205 176.300 -0.006 0.000 1.050 25 D CA 1.163 55.110 54.000 -0.088 0.000 0.856 25 D CB 0.624 41.420 40.800 -0.006 0.000 0.922 25 D HN 0.779 nan 8.370 nan 0.000 0.518 26 D N -2.469 117.978 120.400 0.078 0.000 2.653 26 D HA 0.343 4.986 4.640 0.005 0.000 0.258 26 D C 0.491 176.880 176.300 0.148 0.000 1.252 26 D CA -0.755 53.316 54.000 0.118 0.000 0.777 26 D CB 0.722 41.527 40.800 0.008 0.000 1.339 26 D HN -0.199 nan 8.370 nan 0.000 0.422 27 A N 0.427 123.225 122.820 -0.037 0.000 2.076 27 A HA 0.089 4.412 4.320 0.005 0.000 0.220 27 A C 2.045 179.434 177.584 -0.325 0.000 1.160 27 A CA 2.104 53.958 52.037 -0.304 0.000 0.653 27 A CB -1.474 17.340 19.000 -0.310 0.000 0.801 27 A HN 0.750 nan 8.150 nan 0.000 0.455 28 G N 0.250 108.834 108.800 -0.359 0.000 2.469 28 G HA2 -0.323 3.640 3.960 0.005 0.000 0.220 28 G HA3 -0.323 3.640 3.960 0.005 0.000 0.220 28 G C 1.266 175.935 174.900 -0.384 0.000 1.136 28 G CA 1.248 45.925 45.100 -0.705 0.000 0.759 28 G HN 0.678 nan 8.290 nan 0.000 0.562 29 N N 0.153 118.771 118.700 -0.136 0.000 2.520 29 N HA -0.034 4.709 4.740 0.005 0.000 0.185 29 N C 2.224 177.620 175.510 -0.189 0.000 1.068 29 N CA 1.015 53.971 53.050 -0.156 0.000 0.911 29 N CB 0.003 38.468 38.487 -0.037 0.000 0.961 29 N HN 0.362 nan 8.380 nan 0.000 0.446 30 V N -1.569 118.254 119.914 -0.153 0.000 2.759 30 V HA -0.133 3.990 4.120 0.005 0.000 0.256 30 V C 2.008 178.037 176.094 -0.109 0.000 1.080 30 V CA 1.681 63.917 62.300 -0.108 0.000 1.101 30 V CB -0.919 30.824 31.823 -0.133 0.000 0.698 30 V HN 0.327 nan 8.190 nan 0.000 0.477 31 S N -0.003 115.615 115.700 -0.136 0.000 2.481 31 S HA -0.013 4.460 4.470 0.005 0.000 0.231 31 S C 1.962 176.402 174.600 -0.267 0.000 0.996 31 S CA 0.512 58.645 58.200 -0.112 0.000 0.942 31 S CB -0.321 62.892 63.200 0.022 0.000 0.768 31 S HN 0.547 nan 8.310 nan 0.000 0.520 32 R N 1.494 121.763 120.500 -0.385 0.000 2.175 32 R HA 0.347 4.690 4.340 0.005 0.000 0.202 32 R C 0.062 176.248 176.300 -0.190 0.000 1.018 32 R CA 0.461 56.334 56.100 -0.379 0.000 1.029 32 R CB -0.877 29.117 30.300 -0.511 0.000 0.959 32 R HN 0.552 nan 8.270 nan 0.000 0.480 33 N N 0.374 118.996 118.700 -0.130 0.000 2.629 33 N HA 0.135 4.878 4.740 0.005 0.000 0.277 33 N C -2.336 173.164 175.510 -0.016 0.000 1.188 33 N CA -1.487 51.532 53.050 -0.052 0.000 0.835 33 N CB 1.671 40.131 38.487 -0.045 0.000 1.420 33 N HN -0.214 nan 8.380 nan 0.000 0.542 34 P HA -0.145 nan 4.420 nan 0.000 0.219 34 P C 1.004 178.348 177.300 0.073 0.000 1.146 34 P CA 0.961 64.097 63.100 0.060 0.000 0.808 34 P CB 0.262 32.031 31.700 0.114 0.000 0.779 35 A N 0.456 123.316 122.820 0.066 0.000 1.978 35 A HA -0.143 4.180 4.320 0.005 0.000 0.220 35 A C 2.305 179.898 177.584 0.015 0.000 1.170 35 A CA 1.146 53.210 52.037 0.045 0.000 0.636 35 A CB -1.636 17.363 19.000 -0.000 0.000 0.810 35 A HN 0.174 nan 8.150 nan 0.000 0.448 36 L N -0.423 120.806 121.223 0.010 0.000 2.549 36 L HA -0.145 4.198 4.340 0.005 0.000 0.230 36 L C 2.059 179.017 176.870 0.146 0.000 1.162 36 L CA 0.464 55.317 54.840 0.023 0.000 0.834 36 L CB -0.517 41.555 42.059 0.022 0.000 0.947 36 L HN 0.438 nan 8.230 nan 0.000 0.452 37 I N 0.017 120.657 120.570 0.117 0.000 2.361 37 I HA -0.270 3.903 4.170 0.005 0.000 0.251 37 I C 2.442 178.667 176.117 0.181 0.000 1.133 37 I CA 1.816 63.196 61.300 0.134 0.000 1.413 37 I CB -0.410 37.625 38.000 0.058 0.000 1.073 37 I HN 0.408 nan 8.210 nan 0.000 0.424 38 T N -1.685 112.920 114.554 0.085 0.000 3.155 38 T HA -0.034 4.319 4.350 0.005 0.000 0.264 38 T C 1.362 176.044 174.700 -0.029 0.000 1.160 38 T CA 0.516 62.635 62.100 0.031 0.000 1.075 38 T CB -0.062 68.793 68.868 -0.022 0.000 0.921 38 T HN 0.133 nan 8.240 nan 0.000 0.533 39 M N 0.390 119.957 119.600 -0.055 0.000 2.428 39 M HA 0.397 4.880 4.480 0.005 0.000 0.239 39 M C -0.756 175.214 176.300 -0.549 0.000 1.121 39 M CA -0.223 54.882 55.300 -0.325 0.000 1.019 39 M CB -0.508 31.805 32.600 -0.478 0.000 1.485 39 M HN 0.239 nan 8.290 nan 0.000 0.484 40 F N -0.214 119.667 119.950 -0.116 0.000 2.444 40 F HA 0.265 4.795 4.527 0.005 0.000 0.342 40 F C 0.943 176.689 175.800 -0.089 0.000 1.121 40 F CA -0.827 57.103 58.000 -0.116 0.000 0.997 40 F CB 0.951 39.862 39.000 -0.148 0.000 1.130 40 F HN -0.027 nan 8.300 nan 0.000 0.454 41 D N 1.210 121.634 120.400 0.041 0.000 2.347 41 D HA 0.029 4.672 4.640 0.005 0.000 0.213 41 D C 0.382 176.709 176.300 0.045 0.000 0.985 41 D CA 0.710 54.722 54.000 0.020 0.000 0.879 41 D CB 0.340 41.129 40.800 -0.019 0.000 0.919 41 D HN 0.403 nan 8.370 nan 0.000 0.526 42 R N -1.463 119.080 120.500 0.071 0.000 2.728 42 R HA 0.324 4.667 4.340 0.005 0.000 0.274 42 R C -3.376 172.933 176.300 0.014 0.000 1.032 42 R CA -1.717 54.413 56.100 0.051 0.000 0.866 42 R CB -0.295 30.048 30.300 0.072 0.000 1.263 42 R HN -0.341 nan 8.270 nan 0.000 0.475 43 P HA 0.081 nan 4.420 nan 0.000 0.260 43 P C -0.904 176.469 177.300 0.123 0.000 1.185 43 P CA 0.629 63.622 63.100 -0.179 0.000 0.763 43 P CB 0.517 32.011 31.700 -0.343 0.000 0.776 44 T N 3.894 118.375 114.554 -0.122 0.000 2.841 44 T HA 0.612 4.965 4.350 0.005 0.000 0.283 44 T C -1.032 173.799 174.700 0.219 0.000 1.000 44 T CA -0.296 61.841 62.100 0.062 0.000 0.977 44 T CB 0.861 69.647 68.868 -0.137 0.000 0.979 44 T HN 0.129 nan 8.240 nan 0.000 0.446 45 F N 1.495 121.571 119.950 0.210 0.000 2.565 45 F HA 0.734 5.264 4.527 0.005 0.000 0.313 45 F C -0.493 175.364 175.800 0.095 0.000 1.091 45 F CA -0.399 57.765 58.000 0.274 0.000 0.915 45 F CB 2.062 41.318 39.000 0.428 0.000 1.208 45 F HN 0.566 nan 8.300 nan 0.000 0.453 46 S N 3.530 118.831 115.700 -0.664 0.000 2.536 46 S HA 0.934 5.407 4.470 0.005 0.000 0.271 46 S C -1.645 172.580 174.600 -0.624 0.000 1.134 46 S CA 0.008 57.921 58.200 -0.478 0.000 0.897 46 S CB 1.386 64.486 63.200 -0.166 0.000 1.094 46 S HN 1.411 nan 8.310 nan 0.000 0.473 47 A N 1.913 124.578 122.820 -0.259 0.000 2.604 47 A HA 0.984 5.307 4.320 0.005 0.000 0.295 47 A C -0.014 177.632 177.584 0.104 0.000 1.067 47 A CA -0.054 51.932 52.037 -0.086 0.000 0.683 47 A CB 0.908 19.877 19.000 -0.053 0.000 1.281 47 A HN 1.886 nan 8.150 nan 0.000 0.407 48 G N -1.069 107.800 108.800 0.115 0.000 2.356 48 G HA2 0.856 4.819 3.960 0.005 0.000 0.281 48 G HA3 0.856 4.819 3.960 0.005 0.000 0.281 48 G C -0.802 174.195 174.900 0.163 0.000 1.246 48 G CA 0.443 45.632 45.100 0.148 0.000 0.889 48 G HN 2.413 nan 8.290 nan 0.000 0.486 49 A N -1.680 121.265 122.820 0.209 0.000 2.609 49 A HA 0.835 5.158 4.320 0.005 0.000 0.291 49 A C -1.609 176.139 177.584 0.274 0.000 1.096 49 A CA -0.410 51.805 52.037 0.296 0.000 0.684 49 A CB 1.711 20.988 19.000 0.463 0.000 1.282 49 A HN 1.692 nan 8.150 nan 0.000 0.412 50 V N 1.213 121.274 119.914 0.245 0.000 2.487 50 V HA 0.420 4.543 4.120 0.005 0.000 0.298 50 V C -1.232 174.885 176.094 0.038 0.000 1.028 50 V CA -0.465 61.897 62.300 0.102 0.000 0.860 50 V CB 1.510 33.380 31.823 0.077 0.000 0.991 50 V HN 0.822 nan 8.190 nan 0.000 0.427 51 Y N 5.888 125.999 120.300 -0.315 0.000 2.326 51 Y HA 0.644 5.196 4.550 0.004 0.000 0.337 51 Y C -0.219 175.510 175.900 -0.285 0.000 1.023 51 Y CA -1.240 56.458 58.100 -0.670 0.000 1.143 51 Y CB 1.095 38.957 38.460 -0.997 0.000 1.183 51 Y HN 0.533 nan 8.280 nan 0.000 0.485 52 I N 6.365 126.537 120.570 -0.663 0.000 2.354 52 I HA 0.194 4.367 4.170 0.005 0.000 0.286 52 I C -0.725 174.983 176.117 -0.683 0.000 1.007 52 I CA -0.551 60.448 61.300 -0.502 0.000 1.167 52 I CB 1.178 39.010 38.000 -0.281 0.000 1.320 52 I HN 0.500 nan 8.210 nan 0.000 0.458 53 D N 9.555 129.644 120.400 -0.519 0.000 2.479 53 D HA 0.307 4.950 4.640 0.005 0.000 0.247 53 D C -2.423 173.786 176.300 -0.151 0.000 1.119 53 D CA -1.900 51.880 54.000 -0.367 0.000 0.922 53 D CB 1.252 41.908 40.800 -0.241 0.000 1.014 53 D HN 0.183 nan 8.370 nan 0.000 0.510 54 P HA 0.294 nan 4.420 nan 0.000 0.278 54 P C -0.663 176.590 177.300 -0.079 0.000 1.258 54 P CA -0.433 62.590 63.100 -0.127 0.000 0.811 54 P CB 1.473 33.081 31.700 -0.153 0.000 1.063 55 D N 1.023 121.382 120.400 -0.069 0.000 2.330 55 D HA 0.291 4.934 4.640 0.005 0.000 0.249 55 D C -1.485 174.778 176.300 -0.062 0.000 1.306 55 D CA -0.381 53.594 54.000 -0.042 0.000 0.956 55 D CB 0.344 41.154 40.800 0.017 0.000 1.261 55 D HN -0.091 nan 8.370 nan 0.000 0.544 56 V N 3.735 123.594 119.914 -0.091 0.000 2.378 56 V HA 0.530 4.653 4.120 0.005 0.000 0.288 56 V C -0.081 175.952 176.094 -0.102 0.000 1.016 56 V CA -0.839 61.401 62.300 -0.099 0.000 0.840 56 V CB 1.448 33.190 31.823 -0.134 0.000 0.994 56 V HN 0.351 nan 8.190 nan 0.000 0.431 57 N N 4.921 123.588 118.700 -0.055 0.000 2.284 57 N HA 0.693 5.437 4.740 0.005 0.000 0.300 57 N C -1.241 174.279 175.510 0.017 0.000 1.047 57 N CA -0.819 52.214 53.050 -0.029 0.000 0.821 57 N CB 2.234 40.721 38.487 -0.001 0.000 1.337 57 N HN 0.390 nan 8.380 nan 0.000 0.482 58 I N 1.122 121.728 120.570 0.061 0.000 2.648 58 I HA 0.556 4.729 4.170 0.005 0.000 0.304 58 I C 0.350 176.587 176.117 0.200 0.000 1.009 58 I CA -0.565 60.828 61.300 0.154 0.000 1.114 58 I CB 1.351 39.493 38.000 0.238 0.000 1.293 58 I HN 0.713 nan 8.210 nan 0.000 0.449 59 S N 1.716 117.559 115.700 0.237 0.000 2.615 59 S HA 0.974 5.447 4.470 0.005 0.000 0.269 59 S C -0.475 174.247 174.600 0.203 0.000 1.161 59 S CA -0.066 58.253 58.200 0.199 0.000 0.817 59 S CB 2.310 65.585 63.200 0.125 0.000 1.131 59 S HN 1.532 nan 8.310 nan 0.000 0.467 60 G N -0.102 108.774 108.800 0.127 0.000 2.325 60 G HA2 0.407 4.370 3.960 0.005 0.000 0.285 60 G HA3 0.407 4.370 3.960 0.005 0.000 0.285 60 G C -1.246 173.668 174.900 0.023 0.000 1.303 60 G CA -0.120 45.016 45.100 0.061 0.000 0.970 60 G HN 1.478 nan 8.290 nan 0.000 0.490 61 T N 0.060 114.595 114.554 -0.031 0.000 3.071 61 T HA 0.629 4.982 4.350 0.005 0.000 0.311 61 T C 0.111 174.774 174.700 -0.062 0.000 1.042 61 T CA 0.313 62.391 62.100 -0.036 0.000 1.028 61 T CB 1.513 70.369 68.868 -0.021 0.000 1.068 61 T HN 1.363 nan 8.240 nan 0.000 0.451 62 S N 2.439 118.114 115.700 -0.042 0.000 2.576 62 S HA 0.194 4.667 4.470 0.005 0.000 0.272 62 S C -1.594 172.968 174.600 -0.063 0.000 1.352 62 S CA -0.928 57.266 58.200 -0.010 0.000 1.021 62 S CB 0.353 63.594 63.200 0.067 0.000 0.887 62 S HN 0.409 nan 8.310 nan 0.000 0.542 63 P HA 0.058 nan 4.420 nan 0.000 0.242 63 P C 1.022 178.276 177.300 -0.075 0.000 1.197 63 P CA 0.477 63.517 63.100 -0.101 0.000 0.765 63 P CB 0.011 31.628 31.700 -0.139 0.000 0.936 64 S N -1.868 113.794 115.700 -0.063 0.000 2.527 64 S HA 0.210 4.683 4.470 0.005 0.000 0.222 64 S C 1.770 176.351 174.600 -0.031 0.000 0.985 64 S CA 0.793 58.968 58.200 -0.042 0.000 0.921 64 S CB -0.961 62.223 63.200 -0.027 0.000 0.772 64 S HN 0.250 nan 8.310 nan 0.000 0.529 65 G N 1.119 109.900 108.800 -0.032 0.000 2.254 65 G HA2 -0.232 3.731 3.960 0.005 0.000 0.225 65 G HA3 -0.232 3.731 3.960 0.005 0.000 0.225 65 G C 0.242 175.129 174.900 -0.022 0.000 1.003 65 G CA -0.185 44.900 45.100 -0.025 0.000 0.622 65 G HN 0.566 nan 8.290 nan 0.000 0.507 66 R N 1.045 121.531 120.500 -0.024 0.000 2.641 66 R HA 0.493 4.836 4.340 0.005 0.000 0.269 66 R C 0.782 177.059 176.300 -0.039 0.000 1.074 66 R CA 0.564 56.645 56.100 -0.030 0.000 1.133 66 R CB 0.834 31.110 30.300 -0.040 0.000 1.029 66 R HN 0.271 nan 8.270 nan 0.000 0.488 67 S N 1.309 116.991 115.700 -0.030 0.000 2.576 67 S HA 0.133 4.606 4.470 0.005 0.000 0.276 67 S C 0.685 175.253 174.600 -0.053 0.000 1.339 67 S CA -0.476 57.718 58.200 -0.011 0.000 1.039 67 S CB 0.429 63.647 63.200 0.030 0.000 0.902 67 S HN 0.503 nan 8.310 nan 0.000 0.516 68 L N 3.174 124.401 121.223 0.006 0.000 3.014 68 L HA 0.357 4.700 4.340 0.005 0.000 0.263 68 L C 0.705 177.808 176.870 0.389 0.000 1.207 68 L CA -0.159 54.705 54.840 0.039 0.000 1.017 68 L CB 0.034 42.112 42.059 0.032 0.000 1.360 68 L HN 0.584 nan 8.230 nan 0.000 0.560 69 K N 2.042 122.619 120.400 0.294 0.000 2.322 69 K HA 0.542 4.865 4.320 0.005 0.000 0.283 69 K C -0.455 176.342 176.600 0.329 0.000 1.042 69 K CA -0.035 56.417 56.287 0.275 0.000 0.958 69 K CB 0.937 33.531 32.500 0.156 0.000 0.984 69 K HN 0.099 nan 8.250 nan 0.000 0.473 70 A N 4.957 127.916 122.820 0.231 0.000 2.530 70 A HA 0.263 4.586 4.320 0.005 0.000 0.279 70 A C -1.457 176.115 177.584 -0.020 0.000 1.109 70 A CA -0.960 51.128 52.037 0.085 0.000 0.763 70 A CB 0.767 19.782 19.000 0.024 0.000 1.257 70 A HN 0.766 nan 8.150 nan 0.000 0.424 71 D N 1.285 121.664 120.400 -0.034 0.000 2.264 71 D HA 0.167 4.810 4.640 0.005 0.000 0.249 71 D C 0.433 176.667 176.300 -0.111 0.000 1.070 71 D CA 0.178 54.147 54.000 -0.052 0.000 0.912 71 D CB 0.902 41.690 40.800 -0.020 0.000 1.193 71 D HN 0.769 nan 8.370 nan 0.000 0.427 72 N N 1.244 119.881 118.700 -0.106 0.000 2.686 72 N HA -0.211 4.532 4.740 0.005 0.000 0.261 72 N C 1.058 176.445 175.510 -0.204 0.000 1.001 72 N CA -0.179 52.795 53.050 -0.125 0.000 0.764 72 N CB -0.739 37.698 38.487 -0.083 0.000 0.898 72 N HN 0.479 nan 8.380 nan 0.000 0.544 73 I N -2.571 117.818 120.570 -0.303 0.000 3.444 73 I HA 0.210 4.383 4.170 0.005 0.000 0.287 73 I C 0.597 176.504 176.117 -0.351 0.000 1.302 73 I CA 0.300 61.316 61.300 -0.473 0.000 1.368 73 I CB 0.162 37.633 38.000 -0.882 0.000 1.048 73 I HN 0.228 nan 8.210 nan 0.000 0.487 74 A N 2.396 125.075 122.820 -0.234 0.000 2.273 74 A HA 0.755 5.078 4.320 0.005 0.000 0.315 74 A C -2.676 174.825 177.584 -0.137 0.000 1.256 74 A CA -1.525 50.404 52.037 -0.179 0.000 0.851 74 A CB 0.250 19.154 19.000 -0.160 0.000 1.172 74 A HN 0.067 nan 8.150 nan 0.000 0.508 75 P HA 0.275 nan 4.420 nan 0.000 0.274 75 P C 0.447 177.698 177.300 -0.082 0.000 1.231 75 P CA -0.043 63.011 63.100 -0.075 0.000 0.790 75 P CB 0.747 32.418 31.700 -0.048 0.000 0.951 76 T N -0.603 113.912 114.554 -0.066 0.000 2.898 76 T HA 0.577 4.930 4.350 0.005 0.000 0.301 76 T C -0.112 174.557 174.700 -0.052 0.000 1.049 76 T CA -0.438 61.578 62.100 -0.141 0.000 1.095 76 T CB 0.299 69.112 68.868 -0.092 0.000 0.976 76 T HN 0.505 nan 8.240 nan 0.000 0.539 77 A N 1.666 124.403 122.820 -0.138 0.000 2.572 77 A HA 0.635 4.958 4.320 0.005 0.000 0.295 77 A C -1.843 175.766 177.584 0.042 0.000 1.072 77 A CA -1.250 50.810 52.037 0.037 0.000 0.691 77 A CB 1.068 20.080 19.000 0.019 0.000 1.291 77 A HN 0.871 nan 8.150 nan 0.000 0.404 78 W N 0.743 122.150 121.300 0.178 0.000 2.529 78 W HA 0.591 5.252 4.660 0.002 0.000 0.321 78 W C -0.660 175.931 176.519 0.119 0.000 1.047 78 W CA -0.325 57.144 57.345 0.206 0.000 1.216 78 W CB 2.242 31.818 29.460 0.192 0.000 1.357 78 W HN 0.450 nan 8.180 nan 0.000 0.489 79 V N 6.126 126.238 119.914 0.331 0.000 2.407 79 V HA 0.419 4.542 4.120 0.005 0.000 0.291 79 V C -1.910 174.321 176.094 0.228 0.000 1.018 79 V CA -2.057 60.372 62.300 0.215 0.000 0.842 79 V CB 1.552 33.453 31.823 0.130 0.000 0.996 79 V HN 0.292 nan 8.190 nan 0.000 0.426 80 P HA 0.404 nan 4.420 nan 0.000 0.281 80 P C -1.396 175.968 177.300 0.106 0.000 1.264 80 P CA -0.502 62.691 63.100 0.154 0.000 0.824 80 P CB 1.573 33.346 31.700 0.121 0.000 1.092 81 N N 1.430 120.181 118.700 0.085 0.000 2.405 81 N HA 0.507 5.250 4.740 0.005 0.000 0.274 81 N C -1.679 173.796 175.510 -0.058 0.000 1.170 81 N CA -0.706 52.352 53.050 0.015 0.000 0.848 81 N CB 2.350 40.916 38.487 0.132 0.000 1.629 81 N HN 0.467 nan 8.380 nan 0.000 0.481 82 M N 1.830 121.268 119.600 -0.269 0.000 2.322 82 M HA 0.352 4.835 4.480 0.005 0.000 0.285 82 M C -2.272 173.739 176.300 -0.481 0.000 1.119 82 M CA -0.232 54.907 55.300 -0.268 0.000 0.953 82 M CB 1.916 34.484 32.600 -0.055 0.000 1.701 82 M HN 0.868 nan 8.290 nan 0.000 0.479 83 H N 2.855 121.812 119.070 -0.188 0.000 2.895 83 H HA 0.752 5.311 4.556 0.005 0.000 0.373 83 H C -1.983 173.337 175.328 -0.014 0.000 1.174 83 H CA -0.486 55.513 56.048 -0.083 0.000 1.144 83 H CB 2.213 31.911 29.762 -0.107 0.000 1.793 83 H HN 0.580 nan 8.280 nan 0.000 0.551 84 F N 1.733 121.673 119.950 -0.016 0.000 2.588 84 F HA 0.627 5.157 4.527 0.005 0.000 0.314 84 F C -1.938 173.640 175.800 -0.370 0.000 1.134 84 F CA -0.609 57.358 58.000 -0.055 0.000 0.961 84 F CB 1.327 40.377 39.000 0.083 0.000 1.239 84 F HN 0.377 nan 8.300 nan 0.000 0.448 85 V N 4.121 123.364 119.914 -1.119 0.000 2.789 85 V HA 0.984 5.107 4.120 0.005 0.000 0.311 85 V C -0.876 174.420 176.094 -1.329 0.000 1.073 85 V CA -0.571 61.023 62.300 -1.178 0.000 0.921 85 V CB 1.552 32.730 31.823 -1.075 0.000 1.009 85 V HN 1.127 nan 8.190 nan 0.000 0.426 86 A N 4.727 126.904 122.820 -1.072 0.000 2.540 86 A HA 0.914 5.237 4.320 0.005 0.000 0.297 86 A C -3.280 174.179 177.584 -0.208 0.000 1.056 86 A CA -1.478 50.186 52.037 -0.622 0.000 0.700 86 A CB 2.187 20.862 19.000 -0.541 0.000 1.280 86 A HN 0.585 nan 8.150 nan 0.000 0.398 87 P HA 0.426 nan 4.420 nan 0.000 0.276 87 P C 0.277 177.673 177.300 0.159 0.000 1.230 87 P CA -0.103 63.043 63.100 0.077 0.000 0.776 87 P CB 0.729 32.469 31.700 0.067 0.000 0.888 88 I N 1.139 121.844 120.570 0.225 0.000 3.445 88 I HA 0.137 4.310 4.170 0.005 0.000 0.288 88 I C 1.164 177.382 176.117 0.168 0.000 1.198 88 I CA 0.632 62.065 61.300 0.221 0.000 1.417 88 I CB 0.224 38.376 38.000 0.252 0.000 1.205 88 I HN 0.450 nan 8.210 nan 0.000 0.448 89 N N -0.835 117.989 118.700 0.208 0.000 3.344 89 N HA 0.068 4.811 4.740 0.005 0.000 0.296 89 N C -0.468 175.151 175.510 0.182 0.000 1.571 89 N CA -0.455 52.709 53.050 0.190 0.000 0.844 89 N CB 1.531 40.169 38.487 0.251 0.000 1.718 89 N HN -0.260 nan 8.380 nan 0.000 0.589 90 D N -0.194 120.304 120.400 0.164 0.000 2.234 90 D HA -0.003 4.640 4.640 0.005 0.000 0.205 90 D C 0.818 177.202 176.300 0.140 0.000 0.962 90 D CA 1.348 55.423 54.000 0.126 0.000 0.855 90 D CB 0.341 41.202 40.800 0.102 0.000 0.951 90 D HN 0.374 nan 8.370 nan 0.000 0.500 91 Q N -1.191 118.741 119.800 0.220 0.000 2.317 91 Q HA 0.156 4.499 4.340 0.005 0.000 0.220 91 Q C -0.144 175.903 176.000 0.079 0.000 0.873 91 Q CA 0.134 56.046 55.803 0.181 0.000 0.936 91 Q CB 0.956 29.871 28.738 0.294 0.000 1.105 91 Q HN 0.206 nan 8.270 nan 0.000 0.520 92 F N -0.247 119.828 119.950 0.208 0.000 2.577 92 F HA 0.737 5.267 4.527 0.005 0.000 0.318 92 F C 0.556 176.460 175.800 0.174 0.000 1.065 92 F CA -0.865 57.258 58.000 0.205 0.000 0.929 92 F CB 2.403 41.495 39.000 0.155 0.000 1.237 92 F HN -0.113 nan 8.300 nan 0.000 0.468 93 G N 0.592 109.639 108.800 0.413 0.000 2.677 93 G HA2 0.558 4.522 3.960 0.005 0.000 0.291 93 G HA3 0.558 4.522 3.960 0.005 0.000 0.291 93 G C -2.326 172.790 174.900 0.360 0.000 1.435 93 G CA -0.789 44.493 45.100 0.305 0.000 0.826 93 G HN 0.749 nan 8.290 nan 0.000 0.491 94 W N -0.129 121.216 121.300 0.074 0.000 3.038 94 W HA 0.868 5.531 4.660 0.005 0.000 0.347 94 W C -0.437 176.085 176.519 0.006 0.000 1.219 94 W CA -1.185 56.203 57.345 0.072 0.000 1.142 94 W CB 1.312 30.825 29.460 0.087 0.000 1.484 94 W HN 1.510 nan 8.180 nan 0.000 0.586 95 G N -0.222 108.469 108.800 -0.181 0.000 2.547 95 G HA2 0.731 4.694 3.960 0.005 0.000 0.291 95 G HA3 0.731 4.694 3.960 0.005 0.000 0.291 95 G C -2.371 172.520 174.900 -0.015 0.000 1.471 95 G CA -0.119 44.665 45.100 -0.526 0.000 0.798 95 G HN 1.141 nan 8.290 nan 0.000 0.504 96 A N -0.328 122.495 122.820 0.005 0.000 2.556 96 A HA 1.015 5.338 4.320 0.005 0.000 0.294 96 A C -0.165 177.497 177.584 0.130 0.000 1.091 96 A CA 0.121 52.276 52.037 0.197 0.000 0.704 96 A CB 1.803 21.025 19.000 0.370 0.000 1.300 96 A HN 2.347 nan 8.150 nan 0.000 0.406 97 S N 0.154 115.913 115.700 0.100 0.000 2.570 97 S HA 0.779 5.252 4.470 0.005 0.000 0.270 97 S C -1.305 173.277 174.600 -0.030 0.000 1.149 97 S CA -0.684 57.502 58.200 -0.024 0.000 0.837 97 S CB 1.323 64.513 63.200 -0.016 0.000 1.124 97 S HN 0.827 nan 8.310 nan 0.000 0.465 98 I N 2.521 123.016 120.570 -0.125 0.000 2.439 98 I HA 0.546 4.719 4.170 0.005 0.000 0.285 98 I C 0.091 176.160 176.117 -0.080 0.000 1.021 98 I CA -0.239 61.034 61.300 -0.044 0.000 1.091 98 I CB 0.776 38.778 38.000 0.003 0.000 1.242 98 I HN 1.033 nan 8.210 nan 0.000 0.439 99 T N 2.178 116.720 114.554 -0.019 0.000 2.916 99 T HA 0.975 5.328 4.350 0.005 0.000 0.292 99 T C -0.534 174.181 174.700 0.025 0.000 1.064 99 T CA -0.906 61.205 62.100 0.018 0.000 1.011 99 T CB 2.883 71.787 68.868 0.060 0.000 1.152 99 T HN 0.807 nan 8.240 nan 0.000 0.510 100 A N 1.283 124.127 122.820 0.040 0.000 2.574 100 A HA 0.775 5.098 4.320 0.005 0.000 0.297 100 A C -1.354 176.244 177.584 0.024 0.000 1.062 100 A CA -0.892 51.160 52.037 0.024 0.000 0.686 100 A CB 1.627 20.651 19.000 0.039 0.000 1.285 100 A HN 0.783 nan 8.150 nan 0.000 0.403 101 N N 1.121 119.821 118.700 0.000 0.000 2.346 101 N HA 0.442 5.185 4.740 0.005 0.000 0.289 101 N C -2.157 173.348 175.510 -0.009 0.000 1.027 101 N CA -0.163 52.887 53.050 -0.000 0.000 0.864 101 N CB 2.267 40.747 38.487 -0.011 0.000 1.370 101 N HN 0.717 nan 8.380 nan 0.000 0.481 102 D N 2.558 122.957 120.400 -0.003 0.000 2.375 102 D HA 0.374 5.017 4.640 0.005 0.000 0.247 102 D C -0.978 175.306 176.300 -0.026 0.000 1.061 102 D CA -0.358 53.634 54.000 -0.013 0.000 0.834 102 D CB 1.369 42.171 40.800 0.004 0.000 1.247 102 D HN 0.398 nan 8.370 nan 0.000 0.489 103 L N 2.990 124.192 121.223 -0.034 0.000 2.388 103 L HA 0.724 5.067 4.340 0.005 0.000 0.267 103 L C -1.338 175.500 176.870 -0.054 0.000 0.995 103 L CA -0.447 54.367 54.840 -0.043 0.000 0.864 103 L CB 1.008 43.048 42.059 -0.033 0.000 1.216 103 L HN 0.473 nan 8.230 nan 0.000 0.430 104 A N 2.897 125.679 122.820 -0.065 0.000 2.331 104 A HA 0.794 5.117 4.320 0.005 0.000 0.320 104 A C -0.539 176.983 177.584 -0.102 0.000 1.138 104 A CA -0.424 51.570 52.037 -0.072 0.000 0.790 104 A CB 1.772 20.735 19.000 -0.062 0.000 1.206 104 A HN 0.515 nan 8.150 nan 0.000 0.470 105 T N 1.685 116.176 114.554 -0.104 0.000 3.031 105 T HA 0.445 4.798 4.350 0.005 0.000 0.305 105 T C -1.327 173.273 174.700 -0.167 0.000 0.985 105 T CA -0.266 61.736 62.100 -0.165 0.000 1.008 105 T CB 0.768 69.574 68.868 -0.104 0.000 1.005 105 T HN 0.742 nan 8.240 nan 0.000 0.444 106 E N 4.150 124.169 120.200 -0.302 0.000 2.216 106 E HA 0.532 4.885 4.350 0.005 0.000 0.260 106 E C -1.347 175.005 176.600 -0.413 0.000 0.880 106 E CA -0.550 55.712 56.400 -0.231 0.000 0.765 106 E CB 0.894 30.511 29.700 -0.138 0.000 1.174 106 E HN 0.391 nan 8.360 nan 0.000 0.417 107 F N 1.846 121.693 119.950 -0.171 0.000 2.523 107 F HA 0.375 4.905 4.527 0.005 0.000 0.329 107 F C 0.781 176.461 175.800 -0.201 0.000 1.061 107 F CA -0.701 57.129 58.000 -0.284 0.000 0.967 107 F CB 1.424 40.169 39.000 -0.424 0.000 1.218 107 F HN 0.395 nan 8.300 nan 0.000 0.480 108 N N 1.699 120.407 118.700 0.012 0.000 2.518 108 N HA 0.003 4.746 4.740 0.005 0.000 0.266 108 N C 0.288 175.701 175.510 -0.161 0.000 1.196 108 N CA -0.221 52.802 53.050 -0.046 0.000 0.947 108 N CB 0.659 39.145 38.487 -0.001 0.000 1.098 108 N HN 0.613 nan 8.380 nan 0.000 0.450 109 D N 0.141 120.313 120.400 -0.379 0.000 2.378 109 D HA -0.122 4.521 4.640 0.005 0.000 0.222 109 D C 0.935 176.880 176.300 -0.592 0.000 0.980 109 D CA 0.914 54.322 54.000 -0.988 0.000 0.907 109 D CB -0.302 39.920 40.800 -0.964 0.000 0.899 109 D HN 0.553 nan 8.370 nan 0.000 0.527 110 T N -3.296 111.121 114.554 -0.227 0.000 3.176 110 T HA 0.054 4.407 4.350 0.005 0.000 0.263 110 T C 0.245 174.945 174.700 0.000 0.000 1.021 110 T CA -0.858 61.187 62.100 -0.092 0.000 0.905 110 T CB -0.723 68.118 68.868 -0.046 0.000 1.057 110 T HN 0.035 nan 8.240 nan 0.000 0.558 111 Y N 2.209 122.428 120.300 -0.134 0.000 2.511 111 Y HA 0.500 5.053 4.550 0.005 0.000 0.332 111 Y C 1.527 177.373 175.900 -0.089 0.000 1.177 111 Y CA -0.790 57.260 58.100 -0.083 0.000 1.422 111 Y CB 0.686 39.096 38.460 -0.082 0.000 1.271 111 Y HN 0.179 nan 8.280 nan 0.000 0.550 112 A N 4.035 126.519 122.820 -0.560 0.000 1.969 112 A HA -0.029 4.294 4.320 0.005 0.000 0.218 112 A C 1.997 179.213 177.584 -0.612 0.000 1.169 112 A CA 1.427 53.199 52.037 -0.442 0.000 0.635 112 A CB -1.083 17.718 19.000 -0.333 0.000 0.810 112 A HN 1.021 nan 8.150 nan 0.000 0.445 113 G N -1.048 107.005 108.800 -1.244 0.000 3.181 113 G HA2 0.306 4.269 3.960 0.005 0.000 0.219 113 G HA3 0.306 4.269 3.960 0.005 0.000 0.219 113 G C 1.220 175.909 174.900 -0.352 0.000 1.182 113 G CA 0.797 45.295 45.100 -1.004 0.000 0.791 113 G HN 0.617 nan 8.290 nan 0.000 0.537 114 G N 1.755 110.488 108.800 -0.111 0.000 2.656 114 G HA2 -0.381 3.582 3.960 0.005 0.000 0.223 114 G HA3 -0.381 3.582 3.960 0.005 0.000 0.223 114 G C 2.153 177.128 174.900 0.125 0.000 1.130 114 G CA 1.872 47.041 45.100 0.115 0.000 0.758 114 G HN 0.780 nan 8.290 nan 0.000 0.608 115 S N -0.177 115.570 115.700 0.078 0.000 2.500 115 S HA 0.008 4.481 4.470 0.005 0.000 0.239 115 S C 1.777 176.410 174.600 0.054 0.000 0.989 115 S CA 1.607 59.864 58.200 0.096 0.000 0.951 115 S CB -0.038 63.247 63.200 0.142 0.000 0.759 115 S HN 1.125 nan 8.310 nan 0.000 0.523 116 V N -3.597 116.311 119.914 -0.011 0.000 3.337 116 V HA 0.670 4.793 4.120 0.005 0.000 0.307 116 V C 0.989 176.969 176.094 -0.191 0.000 1.505 116 V CA 0.103 62.370 62.300 -0.054 0.000 1.072 116 V CB -0.090 31.726 31.823 -0.012 0.000 0.929 116 V HN 0.346 nan 8.190 nan 0.000 0.455 117 G N 0.708 109.365 108.800 -0.238 0.000 2.766 117 G HA2 0.564 4.527 3.960 0.005 0.000 0.206 117 G HA3 0.564 4.527 3.960 0.005 0.000 0.206 117 G C 1.014 175.920 174.900 0.009 0.000 2.072 117 G CA 0.491 45.237 45.100 -0.589 0.000 0.798 117 G HN 1.475 nan 8.290 nan 0.000 0.703 118 G N -0.697 108.219 108.800 0.193 0.000 2.611 118 G HA2 0.067 4.030 3.960 0.005 0.000 0.301 118 G HA3 0.067 4.030 3.960 0.005 0.000 0.301 118 G C 0.353 175.472 174.900 0.365 0.000 1.233 118 G CA 1.825 47.192 45.100 0.445 0.000 0.993 118 G HN 1.962 nan 8.290 nan 0.000 0.553 119 T N -3.501 111.212 114.554 0.265 0.000 2.912 119 T HA 0.678 5.031 4.350 0.005 0.000 0.299 119 T C -0.771 173.968 174.700 0.065 0.000 1.052 119 T CA 0.301 62.487 62.100 0.144 0.000 0.996 119 T CB 2.295 71.231 68.868 0.114 0.000 1.070 119 T HN 1.061 nan 8.240 nan 0.000 0.465 120 T N 2.625 117.191 114.554 0.020 0.000 2.890 120 T HA 0.528 4.881 4.350 0.005 0.000 0.295 120 T C -1.424 173.245 174.700 -0.052 0.000 0.993 120 T CA -0.527 61.557 62.100 -0.028 0.000 0.979 120 T CB 1.113 69.967 68.868 -0.022 0.000 0.967 120 T HN 0.695 nan 8.240 nan 0.000 0.441 121 D N 2.298 122.653 120.400 -0.075 0.000 2.408 121 D HA 0.615 5.258 4.640 0.005 0.000 0.243 121 D C -1.085 175.154 176.300 -0.100 0.000 1.075 121 D CA -0.323 53.631 54.000 -0.076 0.000 0.832 121 D CB 1.400 42.160 40.800 -0.067 0.000 1.162 121 D HN 0.190 nan 8.370 nan 0.000 0.515 122 L N 2.811 123.986 121.223 -0.080 0.000 2.471 122 L HA 0.323 4.666 4.340 0.005 0.000 0.263 122 L C -1.023 175.810 176.870 -0.063 0.000 0.985 122 L CA -0.320 54.474 54.840 -0.077 0.000 0.868 122 L CB 1.303 43.328 42.059 -0.057 0.000 1.203 122 L HN 0.315 nan 8.230 nan 0.000 0.429 123 E N 2.299 122.450 120.200 -0.082 0.000 2.166 123 E HA 0.584 4.937 4.350 0.005 0.000 0.275 123 E C -0.793 175.733 176.600 -0.125 0.000 0.941 123 E CA -0.626 55.723 56.400 -0.084 0.000 0.784 123 E CB 1.911 31.560 29.700 -0.085 0.000 1.115 123 E HN 0.327 nan 8.360 nan 0.000 0.399 124 T N 2.930 117.425 114.554 -0.098 0.000 2.863 124 T HA 0.486 4.839 4.350 0.005 0.000 0.285 124 T C -0.762 173.881 174.700 -0.095 0.000 1.009 124 T CA -0.614 61.411 62.100 -0.126 0.000 0.989 124 T CB 1.007 69.817 68.868 -0.097 0.000 1.004 124 T HN 0.361 nan 8.240 nan 0.000 0.455 125 M N 3.842 123.371 119.600 -0.119 0.000 2.263 125 M HA 0.449 4.932 4.480 0.005 0.000 0.295 125 M C -1.398 174.867 176.300 -0.058 0.000 1.028 125 M CA -0.676 54.594 55.300 -0.050 0.000 0.921 125 M CB 1.294 33.899 32.600 0.007 0.000 1.601 125 M HN 0.432 nan 8.290 nan 0.000 0.440 126 N N 6.124 124.813 118.700 -0.019 0.000 2.446 126 N HA 0.408 5.151 4.740 0.005 0.000 0.265 126 N C -1.900 173.636 175.510 0.042 0.000 0.975 126 N CA -0.279 52.764 53.050 -0.011 0.000 0.928 126 N CB 1.217 39.682 38.487 -0.036 0.000 1.160 126 N HN 0.777 nan 8.380 nan 0.000 0.495 127 L N 3.154 124.435 121.223 0.097 0.000 2.265 127 L HA 0.345 4.688 4.340 0.005 0.000 0.289 127 L C -0.025 176.917 176.870 0.121 0.000 1.033 127 L CA -0.683 54.241 54.840 0.141 0.000 0.814 127 L CB 0.971 43.171 42.059 0.235 0.000 1.203 127 L HN 0.527 nan 8.230 nan 0.000 0.423 128 N N 4.185 122.954 118.700 0.115 0.000 2.321 128 N HA 0.623 5.366 4.740 0.005 0.000 0.299 128 N C -1.569 174.061 175.510 0.200 0.000 1.048 128 N CA -0.536 52.591 53.050 0.129 0.000 0.836 128 N CB 1.745 40.282 38.487 0.083 0.000 1.269 128 N HN 0.528 nan 8.380 nan 0.000 0.486 129 L N 2.693 124.071 121.223 0.259 0.000 2.409 129 L HA 0.661 5.004 4.340 0.005 0.000 0.272 129 L C -1.181 175.877 176.870 0.312 0.000 0.980 129 L CA -0.284 54.747 54.840 0.318 0.000 0.826 129 L CB 1.311 43.570 42.059 0.333 0.000 1.268 129 L HN 0.913 nan 8.230 nan 0.000 0.407 130 S N 2.348 118.234 115.700 0.311 0.000 2.607 130 S HA 0.928 5.402 4.470 0.005 0.000 0.273 130 S C -0.607 174.177 174.600 0.307 0.000 1.148 130 S CA -0.569 57.798 58.200 0.278 0.000 0.833 130 S CB 1.942 65.270 63.200 0.214 0.000 1.130 130 S HN 0.776 nan 8.310 nan 0.000 0.470 131 G N -0.643 108.327 108.800 0.284 0.000 2.563 131 G HA2 0.834 4.797 3.960 0.005 0.000 0.302 131 G HA3 0.834 4.797 3.960 0.005 0.000 0.302 131 G C -1.143 173.930 174.900 0.289 0.000 1.301 131 G CA -0.636 44.655 45.100 0.317 0.000 0.965 131 G HN 1.268 nan 8.290 nan 0.000 0.480 132 A N 0.272 123.271 122.820 0.299 0.000 2.435 132 A HA 0.787 5.110 4.320 0.005 0.000 0.304 132 A C -1.848 175.869 177.584 0.220 0.000 1.064 132 A CA -0.704 51.481 52.037 0.246 0.000 0.727 132 A CB 1.573 20.674 19.000 0.167 0.000 1.284 132 A HN 1.233 nan 8.150 nan 0.000 0.415 133 Y N 1.863 122.154 120.300 -0.015 0.000 2.361 133 Y HA 0.621 5.174 4.550 0.005 0.000 0.337 133 Y C 0.051 175.917 175.900 -0.056 0.000 0.965 133 Y CA -0.836 57.075 58.100 -0.314 0.000 1.091 133 Y CB 1.204 39.414 38.460 -0.417 0.000 1.182 133 Y HN 0.809 nan 8.280 nan 0.000 0.450 134 R N 6.755 127.000 120.500 -0.426 0.000 2.198 134 R HA 0.197 4.540 4.340 0.005 0.000 0.339 134 R C -0.152 175.720 176.300 -0.712 0.000 1.020 134 R CA -0.472 55.395 56.100 -0.388 0.000 0.864 134 R CB 1.104 31.308 30.300 -0.160 0.000 1.105 134 R HN 0.946 nan 8.270 nan 0.000 0.463 135 L N 4.696 125.587 121.223 -0.553 0.000 2.156 135 L HA 0.047 4.390 4.340 0.005 0.000 0.208 135 L C 0.075 176.896 176.870 -0.082 0.000 1.095 135 L CA 1.901 56.506 54.840 -0.392 0.000 0.770 135 L CB -0.474 41.578 42.059 -0.012 0.000 0.914 135 L HN 0.965 nan 8.230 nan 0.000 0.439 136 N N -4.727 113.971 118.700 -0.003 0.000 3.669 136 N HA -0.004 4.739 4.740 0.005 0.000 0.357 136 N C 0.044 175.561 175.510 0.011 0.000 1.397 136 N CA -0.488 52.585 53.050 0.039 0.000 0.725 136 N CB -0.226 38.325 38.487 0.107 0.000 2.980 136 N HN -0.223 nan 8.380 nan 0.000 0.498 137 N N -0.649 118.060 118.700 0.016 0.000 2.424 137 N HA 0.172 4.915 4.740 0.005 0.000 0.178 137 N C 0.835 176.274 175.510 -0.118 0.000 1.060 137 N CA 0.906 53.929 53.050 -0.044 0.000 0.901 137 N CB 0.340 38.806 38.487 -0.035 0.000 0.979 137 N HN 0.521 nan 8.380 nan 0.000 0.451 138 A N -0.709 122.052 122.820 -0.099 0.000 1.984 138 A HA 0.201 4.524 4.320 0.005 0.000 0.203 138 A C 0.014 177.346 177.584 -0.420 0.000 1.292 138 A CA -0.103 51.710 52.037 -0.372 0.000 0.782 138 A CB -0.171 18.579 19.000 -0.417 0.000 0.924 138 A HN 0.156 nan 8.150 nan 0.000 0.475 139 W N 0.352 121.603 121.300 -0.081 0.000 2.449 139 W HA 0.698 5.361 4.660 0.005 0.000 0.331 139 W C -0.155 176.215 176.519 -0.248 0.000 1.119 139 W CA -0.148 57.115 57.345 -0.137 0.000 1.240 139 W CB 1.257 30.716 29.460 -0.002 0.000 1.251 139 W HN 0.026 nan 8.180 nan 0.000 0.576 140 S N 1.617 117.176 115.700 -0.235 0.000 2.536 140 S HA 0.693 5.166 4.470 0.005 0.000 0.271 140 S C -1.664 172.681 174.600 -0.424 0.000 1.134 140 S CA -0.810 57.268 58.200 -0.205 0.000 0.897 140 S CB 1.050 64.170 63.200 -0.133 0.000 1.094 140 S HN 0.184 nan 8.310 nan 0.000 0.473 141 F N 0.842 120.823 119.950 0.052 0.000 2.547 141 F HA 0.728 5.258 4.527 0.005 0.000 0.316 141 F C 0.649 176.530 175.800 0.136 0.000 1.121 141 F CA -0.621 57.453 58.000 0.124 0.000 0.911 141 F CB 2.017 41.101 39.000 0.140 0.000 1.179 141 F HN 0.703 nan 8.300 nan 0.000 0.443 142 G N 1.950 110.924 108.800 0.290 0.000 2.473 142 G HA2 0.752 4.715 3.960 0.005 0.000 0.321 142 G HA3 0.752 4.715 3.960 0.005 0.000 0.321 142 G C -2.301 172.762 174.900 0.273 0.000 1.200 142 G CA -0.863 44.385 45.100 0.246 0.000 0.963 142 G HN 0.568 nan 8.290 nan 0.000 0.483 143 L N 0.543 121.924 121.223 0.264 0.000 2.493 143 L HA 0.835 5.178 4.340 0.005 0.000 0.265 143 L C 0.004 177.041 176.870 0.279 0.000 0.954 143 L CA -0.196 54.819 54.840 0.290 0.000 0.844 143 L CB 2.165 44.381 42.059 0.261 0.000 1.302 143 L HN 0.899 nan 8.230 nan 0.000 0.405 144 G N 2.527 111.513 108.800 0.311 0.000 2.612 144 G HA2 0.598 4.561 3.960 0.005 0.000 0.298 144 G HA3 0.598 4.561 3.960 0.005 0.000 0.298 144 G C -2.213 172.923 174.900 0.393 0.000 1.336 144 G CA -0.487 44.792 45.100 0.297 0.000 0.953 144 G HN 0.438 nan 8.290 nan 0.000 0.482 145 F N 0.808 120.879 119.950 0.201 0.000 2.495 145 F HA 0.675 5.206 4.527 0.005 0.000 0.327 145 F C -0.678 175.238 175.800 0.193 0.000 1.103 145 F CA -1.282 56.846 58.000 0.213 0.000 0.949 145 F CB 2.135 41.239 39.000 0.174 0.000 1.142 145 F HN 0.408 nan 8.300 nan 0.000 0.457 146 N N 3.301 121.737 118.700 -0.441 0.000 2.258 146 N HA 0.731 5.474 4.740 0.005 0.000 0.299 146 N C -1.632 173.651 175.510 -0.378 0.000 1.047 146 N CA -0.773 52.106 53.050 -0.283 0.000 0.814 146 N CB 2.117 40.507 38.487 -0.161 0.000 1.413 146 N HN 0.685 nan 8.380 nan 0.000 0.478 147 A N 1.328 124.108 122.820 -0.067 0.000 2.304 147 A HA 0.636 4.959 4.320 0.005 0.000 0.314 147 A C -0.927 176.733 177.584 0.126 0.000 1.187 147 A CA -0.580 51.535 52.037 0.130 0.000 0.810 147 A CB 0.568 19.816 19.000 0.413 0.000 1.183 147 A HN 0.454 nan 8.150 nan 0.000 0.487 148 V N 3.239 123.094 119.914 -0.098 0.000 2.417 148 V HA 0.268 4.391 4.120 0.005 0.000 0.291 148 V C -0.955 174.849 176.094 -0.483 0.000 1.024 148 V CA -0.517 61.653 62.300 -0.218 0.000 0.861 148 V CB 1.264 32.941 31.823 -0.243 0.000 0.985 148 V HN 0.772 nan 8.190 nan 0.000 0.436 149 Y N 4.484 124.249 120.300 -0.893 0.000 2.335 149 Y HA 0.707 5.260 4.550 0.005 0.000 0.339 149 Y C 0.170 175.684 175.900 -0.644 0.000 0.987 149 Y CA -1.441 55.874 58.100 -1.307 0.000 1.140 149 Y CB 1.156 38.744 38.460 -1.453 0.000 1.173 149 Y HN 0.692 nan 8.280 nan 0.000 0.486 150 A N 7.588 129.940 122.820 -0.780 0.000 2.304 150 A HA 0.755 5.078 4.320 0.005 0.000 0.314 150 A C -0.750 176.598 177.584 -0.394 0.000 1.187 150 A CA -0.939 50.809 52.037 -0.480 0.000 0.810 150 A CB 0.597 19.419 19.000 -0.297 0.000 1.183 150 A HN 0.842 nan 8.150 nan 0.000 0.487 151 R N 1.762 122.083 120.500 -0.298 0.000 2.320 151 R HA 0.595 4.938 4.340 0.005 0.000 0.319 151 R C -0.596 175.643 176.300 -0.103 0.000 0.969 151 R CA -0.175 55.807 56.100 -0.197 0.000 0.857 151 R CB 1.940 32.054 30.300 -0.309 0.000 1.160 151 R HN 0.762 nan 8.270 nan 0.000 0.491 152 A N 3.192 125.909 122.820 -0.172 0.000 2.330 152 A HA 0.481 4.804 4.320 0.005 0.000 0.313 152 A C -0.834 176.530 177.584 -0.368 0.000 1.124 152 A CA -0.692 51.117 52.037 -0.380 0.000 0.774 152 A CB 1.084 19.598 19.000 -0.810 0.000 1.198 152 A HN 0.596 nan 8.150 nan 0.000 0.465 153 K N 3.010 123.257 120.400 -0.256 0.000 2.502 153 K HA 0.599 4.922 4.320 0.005 0.000 0.254 153 K C -1.945 174.530 176.600 -0.208 0.000 0.947 153 K CA -0.514 55.631 56.287 -0.237 0.000 0.834 153 K CB 0.961 33.369 32.500 -0.154 0.000 1.112 153 K HN 0.537 nan 8.250 nan 0.000 0.427 154 I N 3.157 123.577 120.570 -0.250 0.000 2.433 154 I HA 0.301 4.474 4.170 0.005 0.000 0.292 154 I C -0.828 175.188 176.117 -0.169 0.000 1.001 154 I CA -0.324 60.869 61.300 -0.178 0.000 1.119 154 I CB 1.937 39.831 38.000 -0.176 0.000 1.289 154 I HN 0.586 nan 8.210 nan 0.000 0.438 155 E N 6.086 126.239 120.200 -0.078 0.000 2.246 155 E HA 0.568 4.921 4.350 0.005 0.000 0.266 155 E C -1.009 175.524 176.600 -0.112 0.000 0.880 155 E CA -1.022 55.319 56.400 -0.098 0.000 0.762 155 E CB 1.990 31.695 29.700 0.009 0.000 1.180 155 E HN 0.224 nan 8.360 nan 0.000 0.416 156 R N 2.225 122.554 120.500 -0.286 0.000 2.686 156 R HA 0.578 4.921 4.340 0.005 0.000 0.286 156 R C -1.043 175.004 176.300 -0.422 0.000 0.969 156 R CA -0.706 55.289 56.100 -0.174 0.000 0.898 156 R CB 0.927 31.186 30.300 -0.068 0.000 1.183 156 R HN 0.380 nan 8.270 nan 0.000 0.456 157 F N -0.423 119.546 119.950 0.033 0.000 2.639 157 F HA 0.659 5.189 4.527 0.005 0.000 0.339 157 F C 0.413 176.233 175.800 0.033 0.000 1.071 157 F CA -1.334 56.688 58.000 0.036 0.000 0.994 157 F CB 1.208 40.235 39.000 0.044 0.000 1.341 157 F HN 0.496 nan 8.300 nan 0.000 0.498 158 A N 0.836 123.793 122.820 0.229 0.000 2.391 158 A HA 0.567 4.890 4.320 0.005 0.000 0.316 158 A C 0.720 178.386 177.584 0.138 0.000 1.381 158 A CA 0.135 52.258 52.037 0.144 0.000 0.998 158 A CB -0.621 18.440 19.000 0.102 0.000 1.147 158 A HN 0.926 nan 8.150 nan 0.000 0.545 159 G N 1.878 110.749 108.800 0.117 0.000 2.632 159 G HA2 -0.005 3.958 3.960 0.005 0.000 0.183 159 G HA3 -0.005 3.958 3.960 0.005 0.000 0.183 159 G C 0.572 175.504 174.900 0.053 0.000 1.592 159 G CA 0.993 46.123 45.100 0.051 0.000 0.880 159 G HN 0.748 nan 8.290 nan 0.000 0.399 160 D N 0.003 120.446 120.400 0.071 0.000 2.388 160 D HA 0.146 4.789 4.640 0.005 0.000 0.221 160 D C 2.066 178.403 176.300 0.060 0.000 1.133 160 D CA -0.217 53.816 54.000 0.055 0.000 0.831 160 D CB -0.073 40.752 40.800 0.042 0.000 0.962 160 D HN 0.326 nan 8.370 nan 0.000 0.502 161 L N 0.509 121.786 121.223 0.090 0.000 2.051 161 L HA -0.128 4.215 4.340 0.005 0.000 0.214 161 L C 2.506 179.389 176.870 0.021 0.000 1.076 161 L CA 1.823 56.696 54.840 0.055 0.000 0.758 161 L CB -0.730 41.374 42.059 0.076 0.000 0.890 161 L HN 0.352 nan 8.230 nan 0.000 0.433 162 G N -1.014 107.803 108.800 0.027 0.000 2.422 162 G HA2 -0.222 3.741 3.960 0.005 0.000 0.218 162 G HA3 -0.222 3.741 3.960 0.005 0.000 0.218 162 G C 1.485 176.388 174.900 0.004 0.000 1.140 162 G CA 0.270 45.379 45.100 0.015 0.000 0.775 162 G HN 0.437 nan 8.290 nan 0.000 0.545 163 Q N -0.359 119.444 119.800 0.005 0.000 2.167 163 Q HA 0.132 4.475 4.340 0.005 0.000 0.202 163 Q C 2.515 178.504 176.000 -0.018 0.000 0.970 163 Q CA 0.546 56.346 55.803 -0.005 0.000 0.855 163 Q CB -0.141 28.596 28.738 -0.002 0.000 0.911 163 Q HN 0.433 nan 8.270 nan 0.000 0.438 164 L N -0.390 120.817 121.223 -0.027 0.000 2.068 164 L HA -0.118 4.225 4.340 0.005 0.000 0.204 164 L C 2.279 179.124 176.870 -0.041 0.000 1.076 164 L CA 0.587 55.397 54.840 -0.051 0.000 0.753 164 L CB -0.370 41.636 42.059 -0.088 0.000 0.910 164 L HN 0.076 nan 8.230 nan 0.000 0.439 165 V N 0.320 120.217 119.914 -0.029 0.000 2.343 165 V HA -0.295 3.828 4.120 0.005 0.000 0.247 165 V C 2.795 178.878 176.094 -0.018 0.000 1.051 165 V CA 1.794 64.081 62.300 -0.022 0.000 1.036 165 V CB -1.012 30.804 31.823 -0.012 0.000 0.654 165 V HN 0.466 nan 8.190 nan 0.000 0.451 166 A N 0.784 123.595 122.820 -0.014 0.000 1.865 166 A HA -0.149 4.174 4.320 0.005 0.000 0.217 166 A C 2.470 180.044 177.584 -0.016 0.000 1.191 166 A CA 2.237 54.267 52.037 -0.012 0.000 0.623 166 A CB -1.457 17.538 19.000 -0.008 0.000 0.826 166 A HN 0.523 nan 8.150 nan 0.000 0.444 167 G N -1.090 107.698 108.800 -0.021 0.000 2.446 167 G HA2 -0.315 3.648 3.960 0.005 0.000 0.217 167 G HA3 -0.315 3.648 3.960 0.005 0.000 0.217 167 G C 1.604 176.489 174.900 -0.025 0.000 1.168 167 G CA 1.457 46.543 45.100 -0.023 0.000 0.771 167 G HN 0.567 nan 8.290 nan 0.000 0.551 168 Q N 0.466 120.248 119.800 -0.029 0.000 2.077 168 Q HA -0.116 4.227 4.340 0.005 0.000 0.206 168 Q C 2.468 178.456 176.000 -0.021 0.000 0.989 168 Q CA 1.620 57.406 55.803 -0.028 0.000 0.853 168 Q CB -0.401 28.317 28.738 -0.032 0.000 0.907 168 Q HN 0.611 nan 8.270 nan 0.000 0.418 169 I N -0.567 119.992 120.570 -0.017 0.000 2.127 169 I HA -0.299 3.874 4.170 0.005 0.000 0.241 169 I C 2.049 178.159 176.117 -0.012 0.000 1.075 169 I CA 1.062 62.354 61.300 -0.013 0.000 1.334 169 I CB -0.406 37.588 38.000 -0.010 0.000 1.040 169 I HN 0.323 nan 8.210 nan 0.000 0.405 170 M N 0.537 120.129 119.600 -0.013 0.000 2.202 170 M HA -0.231 4.252 4.480 0.005 0.000 0.262 170 M C 2.221 178.514 176.300 -0.012 0.000 1.063 170 M CA 1.700 56.993 55.300 -0.011 0.000 1.097 170 M CB -1.190 31.403 32.600 -0.012 0.000 1.382 170 M HN 0.482 nan 8.290 nan 0.000 0.413 171 Q N -0.084 119.707 119.800 -0.015 0.000 2.444 171 Q HA 0.076 4.419 4.340 0.005 0.000 0.206 171 Q C 0.577 176.569 176.000 -0.014 0.000 0.948 171 Q CA 0.302 56.096 55.803 -0.015 0.000 0.946 171 Q CB -0.105 28.622 28.738 -0.018 0.000 1.027 171 Q HN 0.408 nan 8.270 nan 0.000 0.513 172 S N -0.121 115.572 115.700 -0.013 0.000 2.654 172 S HA 0.370 4.843 4.470 0.005 0.000 0.283 172 S C -2.028 172.567 174.600 -0.009 0.000 1.180 172 S CA -1.504 56.690 58.200 -0.011 0.000 1.021 172 S CB 1.418 64.612 63.200 -0.011 0.000 1.018 172 S HN -0.168 nan 8.310 nan 0.000 0.532 173 P HA -0.084 nan 4.420 nan 0.000 0.218 173 P C 1.324 178.620 177.300 -0.006 0.000 1.146 173 P CA 1.749 64.846 63.100 -0.006 0.000 0.820 173 P CB -0.187 31.509 31.700 -0.006 0.000 0.778 174 A N -0.237 122.579 122.820 -0.006 0.000 2.067 174 A HA 0.012 4.335 4.320 0.005 0.000 0.219 174 A C 2.086 179.667 177.584 -0.005 0.000 1.158 174 A CA 1.367 53.401 52.037 -0.005 0.000 0.661 174 A CB -1.582 17.414 19.000 -0.005 0.000 0.801 174 A HN 0.284 nan 8.150 nan 0.000 0.452 175 G N -0.913 107.883 108.800 -0.007 0.000 3.302 175 G HA2 0.211 4.174 3.960 0.005 0.000 0.220 175 G HA3 0.211 4.174 3.960 0.005 0.000 0.220 175 G C 0.463 175.359 174.900 -0.006 0.000 1.297 175 G CA 0.157 45.253 45.100 -0.007 0.000 1.213 175 G HN 0.617 nan 8.290 nan 0.000 0.508 176 Q N -0.330 119.467 119.800 -0.005 0.000 2.147 176 Q HA 0.131 4.474 4.340 0.005 0.000 0.287 176 Q C -0.793 175.205 176.000 -0.003 0.000 0.863 176 Q CA -0.125 55.675 55.803 -0.004 0.000 1.073 176 Q CB 1.306 30.041 28.738 -0.004 0.000 1.298 176 Q HN 0.284 nan 8.270 nan 0.000 0.411 177 T N -0.416 114.136 114.554 -0.003 0.000 2.909 177 T HA 0.162 4.515 4.350 0.005 0.000 0.299 177 T C 0.672 175.371 174.700 -0.002 0.000 1.073 177 T CA -0.734 61.365 62.100 -0.002 0.000 0.999 177 T CB 1.820 70.687 68.868 -0.002 0.000 1.098 177 T HN -0.046 nan 8.240 nan 0.000 0.477 178 Q N 0.720 120.519 119.800 -0.001 0.000 2.437 178 Q HA -0.077 4.266 4.340 0.005 0.000 0.210 178 Q C 1.277 177.276 176.000 -0.001 0.000 0.972 178 Q CA 1.301 57.103 55.803 -0.001 0.000 0.903 178 Q CB -0.048 28.690 28.738 -0.000 0.000 0.967 178 Q HN 0.585 nan 8.270 nan 0.000 0.486 179 Q N -0.474 119.325 119.800 -0.001 0.000 2.287 179 Q HA 0.125 4.468 4.340 0.005 0.000 0.201 179 Q C 2.120 178.120 176.000 -0.001 0.000 0.946 179 Q CA 1.271 57.073 55.803 -0.001 0.000 0.868 179 Q CB -0.597 28.140 28.738 -0.001 0.000 0.967 179 Q HN 0.423 nan 8.270 nan 0.000 0.516 180 G N 0.704 109.503 108.800 -0.002 0.000 2.453 180 G HA2 -0.303 3.660 3.960 0.005 0.000 0.215 180 G HA3 -0.303 3.660 3.960 0.005 0.000 0.215 180 G C 1.248 176.146 174.900 -0.003 0.000 1.201 180 G CA 0.813 45.911 45.100 -0.003 0.000 0.784 180 G HN 0.309 nan 8.290 nan 0.000 0.545 181 Q N 0.354 120.152 119.800 -0.003 0.000 2.135 181 Q HA -0.031 4.312 4.340 0.005 0.000 0.204 181 Q C 2.940 178.939 176.000 -0.002 0.000 0.981 181 Q CA 1.266 57.068 55.803 -0.003 0.000 0.856 181 Q CB -0.307 28.429 28.738 -0.003 0.000 0.902 181 Q HN 0.482 nan 8.270 nan 0.000 0.425 182 A N 0.632 123.451 122.820 -0.001 0.000 1.930 182 A HA -0.155 4.168 4.320 0.005 0.000 0.217 182 A C 2.015 179.600 177.584 0.000 0.000 1.175 182 A CA 0.969 53.006 52.037 0.000 0.000 0.627 182 A CB -0.429 18.571 19.000 0.001 0.000 0.815 182 A HN 0.258 nan 8.150 nan 0.000 0.443 183 L N -0.384 120.839 121.223 -0.000 0.000 2.027 183 L HA -0.054 4.289 4.340 0.005 0.000 0.206 183 L C 2.879 179.749 176.870 -0.001 0.000 1.074 183 L CA 1.986 56.826 54.840 -0.000 0.000 0.745 183 L CB -0.782 41.277 42.059 -0.001 0.000 0.898 183 L HN 0.361 nan 8.230 nan 0.000 0.433 184 A N -1.091 121.727 122.820 -0.002 0.000 2.019 184 A HA -0.115 4.208 4.320 0.005 0.000 0.219 184 A C 2.380 179.963 177.584 -0.002 0.000 1.164 184 A CA 1.651 53.686 52.037 -0.003 0.000 0.644 184 A CB -0.845 18.152 19.000 -0.006 0.000 0.805 184 A HN 0.470 nan 8.150 nan 0.000 0.449 185 A N -1.292 121.528 122.820 -0.000 0.000 1.930 185 A HA 0.007 4.330 4.320 0.005 0.000 0.215 185 A C 2.264 179.850 177.584 0.003 0.000 1.176 185 A CA 1.990 54.028 52.037 0.001 0.000 0.632 185 A CB -0.987 18.014 19.000 0.001 0.000 0.819 185 A HN 0.390 nan 8.150 nan 0.000 0.445 186 T N 0.285 114.841 114.554 0.003 0.000 2.777 186 T HA 0.020 4.373 4.350 0.005 0.000 0.266 186 T C 2.227 176.931 174.700 0.007 0.000 1.040 186 T CA 1.441 63.544 62.100 0.005 0.000 1.141 186 T CB -0.364 68.507 68.868 0.005 0.000 0.868 186 T HN 0.559 nan 8.240 nan 0.000 0.444 187 A N 2.224 125.047 122.820 0.005 0.000 1.858 187 A HA -0.139 4.184 4.320 0.005 0.000 0.216 187 A C 2.225 179.814 177.584 0.008 0.000 1.190 187 A CA 1.651 53.692 52.037 0.006 0.000 0.617 187 A CB -0.909 18.092 19.000 0.002 0.000 0.827 187 A HN 0.561 nan 8.150 nan 0.000 0.443 188 N N 0.196 118.899 118.700 0.005 0.000 2.272 188 N HA -0.126 4.617 4.740 0.005 0.000 0.185 188 N C 1.544 177.060 175.510 0.009 0.000 1.014 188 N CA 1.172 54.225 53.050 0.005 0.000 0.870 188 N CB -0.265 38.223 38.487 0.001 0.000 0.975 188 N HN 0.406 nan 8.380 nan 0.000 0.433 189 G N 0.429 109.235 108.800 0.010 0.000 2.956 189 G HA2 0.092 4.055 3.960 0.005 0.000 0.207 189 G HA3 0.092 4.055 3.960 0.005 0.000 0.207 189 G C 0.518 175.428 174.900 0.017 0.000 1.162 189 G CA -0.247 44.860 45.100 0.012 0.000 0.796 189 G HN 0.160 nan 8.290 nan 0.000 0.527 190 I N 1.675 122.257 120.570 0.020 0.000 2.371 190 I HA 0.194 4.367 4.170 0.005 0.000 0.290 190 I C -0.461 175.677 176.117 0.035 0.000 1.028 190 I CA -1.517 59.800 61.300 0.029 0.000 1.345 190 I CB 0.841 38.861 38.000 0.032 0.000 1.407 190 I HN -0.093 nan 8.210 nan 0.000 0.501 191 D N 3.548 123.972 120.400 0.040 0.000 2.424 191 D HA 0.028 4.671 4.640 0.005 0.000 0.244 191 D C 1.383 177.721 176.300 0.062 0.000 1.134 191 D CA 0.191 54.218 54.000 0.045 0.000 0.881 191 D CB 0.926 41.754 40.800 0.047 0.000 1.191 191 D HN 0.577 nan 8.370 nan 0.000 0.445 192 S N 1.900 117.629 115.700 0.049 0.000 2.442 192 S HA -0.201 4.272 4.470 0.005 0.000 0.236 192 S C 1.105 175.758 174.600 0.089 0.000 1.007 192 S CA 0.471 58.705 58.200 0.056 0.000 0.965 192 S CB -0.194 63.016 63.200 0.016 0.000 0.773 192 S HN 0.592 nan 8.310 nan 0.000 0.504 193 N N 1.079 119.830 118.700 0.084 0.000 2.279 193 N HA 0.045 4.788 4.740 0.005 0.000 0.226 193 N C -0.836 174.889 175.510 0.358 0.000 1.126 193 N CA -0.104 53.022 53.050 0.128 0.000 0.846 193 N CB -0.384 38.099 38.487 -0.007 0.000 1.050 193 N HN 0.128 nan 8.380 nan 0.000 0.502 194 T N 1.189 115.903 114.554 0.266 0.000 2.814 194 T HA 0.042 4.395 4.350 0.005 0.000 0.297 194 T C 0.171 174.980 174.700 0.182 0.000 0.956 194 T CA -0.157 62.053 62.100 0.184 0.000 1.123 194 T CB 1.288 70.218 68.868 0.104 0.000 0.902 194 T HN 0.161 nan 8.240 nan 0.000 0.528 195 K N 2.072 122.494 120.400 0.037 0.000 2.349 195 K HA 0.128 4.451 4.320 0.005 0.000 0.288 195 K C 1.050 177.558 176.600 -0.153 0.000 1.058 195 K CA 0.001 56.134 56.287 -0.257 0.000 0.953 195 K CB 0.431 32.757 32.500 -0.290 0.000 0.997 195 K HN 0.602 nan 8.250 nan 0.000 0.477 196 T N 1.597 116.044 114.554 -0.179 0.000 3.054 196 T HA 0.358 4.711 4.350 0.005 0.000 0.255 196 T C -0.853 173.796 174.700 -0.085 0.000 1.035 196 T CA 0.157 62.209 62.100 -0.079 0.000 0.941 196 T CB 0.183 69.037 68.868 -0.022 0.000 1.026 196 T HN 0.618 nan 8.240 nan 0.000 0.533 197 A N 0.685 123.422 122.820 -0.138 0.000 2.547 197 A HA 0.591 4.914 4.320 0.005 0.000 0.298 197 A C -1.665 175.877 177.584 -0.071 0.000 1.062 197 A CA -0.682 51.301 52.037 -0.089 0.000 0.748 197 A CB 0.818 19.767 19.000 -0.086 0.000 1.288 197 A HN 0.489 nan 8.150 nan 0.000 0.396 198 H N 1.126 120.117 119.070 -0.131 0.000 2.934 198 H HA 0.757 5.316 4.556 0.004 0.000 0.340 198 H C -1.855 173.419 175.328 -0.089 0.000 1.008 198 H CA -0.400 55.576 56.048 -0.120 0.000 1.317 198 H CB 1.061 30.760 29.762 -0.105 0.000 1.670 198 H HN 0.612 nan 8.280 nan 0.000 0.516 199 L N 4.899 125.818 121.223 -0.507 0.000 2.482 199 L HA 0.427 4.770 4.340 0.005 0.000 0.263 199 L C -1.308 175.296 176.870 -0.445 0.000 0.957 199 L CA -0.756 53.865 54.840 -0.365 0.000 0.836 199 L CB 2.038 43.951 42.059 -0.243 0.000 1.324 199 L HN 0.845 nan 8.230 nan 0.000 0.406 200 N N 1.273 119.786 118.700 -0.313 0.000 2.578 200 N HA 0.718 5.462 4.740 0.005 0.000 0.282 200 N C -1.070 174.375 175.510 -0.109 0.000 1.119 200 N CA -0.365 52.541 53.050 -0.240 0.000 0.948 200 N CB 2.211 40.576 38.487 -0.203 0.000 1.546 200 N HN 0.705 nan 8.380 nan 0.000 0.525 201 G N 0.774 109.519 108.800 -0.091 0.000 2.694 201 G HA2 0.517 4.480 3.960 0.005 0.000 0.290 201 G HA3 0.517 4.480 3.960 0.005 0.000 0.290 201 G C -1.525 173.524 174.900 0.249 0.000 1.386 201 G CA -0.777 44.401 45.100 0.130 0.000 0.872 201 G HN 0.524 nan 8.290 nan 0.000 0.475 202 N N 0.581 119.419 118.700 0.229 0.000 2.410 202 N HA 0.496 5.239 4.740 0.005 0.000 0.287 202 N C -1.374 174.186 175.510 0.083 0.000 1.044 202 N CA -0.439 52.670 53.050 0.097 0.000 0.881 202 N CB 2.542 41.130 38.487 0.168 0.000 1.405 202 N HN 0.455 nan 8.380 nan 0.000 0.490 203 Q N 1.196 120.882 119.800 -0.190 0.000 2.377 203 Q HA 0.455 4.798 4.340 0.005 0.000 0.279 203 Q C -2.004 173.817 176.000 -0.299 0.000 1.049 203 Q CA -0.478 55.199 55.803 -0.209 0.000 0.825 203 Q CB 1.638 30.087 28.738 -0.482 0.000 1.401 203 Q HN 0.445 nan 8.270 nan 0.000 0.404 204 W N 1.059 122.277 121.300 -0.137 0.000 2.438 204 W HA 0.806 5.470 4.660 0.005 0.000 0.324 204 W C 0.563 176.759 176.519 -0.538 0.000 1.119 204 W CA -0.219 56.950 57.345 -0.295 0.000 1.221 204 W CB 2.008 31.308 29.460 -0.267 0.000 1.253 204 W HN 0.694 nan 8.180 nan 0.000 0.555 205 G N 1.171 109.647 108.800 -0.540 0.000 2.569 205 G HA2 0.839 4.802 3.960 0.005 0.000 0.300 205 G HA3 0.839 4.802 3.960 0.005 0.000 0.300 205 G C -2.138 172.215 174.900 -0.911 0.000 1.269 205 G CA -0.723 44.060 45.100 -0.530 0.000 0.959 205 G HN 0.263 nan 8.290 nan 0.000 0.478 206 F N -0.957 118.995 119.950 0.005 0.000 2.613 206 F HA 0.837 5.367 4.527 0.006 0.000 0.310 206 F C 0.547 176.298 175.800 -0.081 0.000 1.085 206 F CA -0.419 57.528 58.000 -0.088 0.000 0.945 206 F CB 2.755 41.752 39.000 -0.006 0.000 1.298 206 F HN 0.890 nan 8.300 nan 0.000 0.455 207 G N 0.251 109.055 108.800 0.007 0.000 2.559 207 G HA2 0.514 4.477 3.960 0.005 0.000 0.291 207 G HA3 0.514 4.477 3.960 0.005 0.000 0.291 207 G C -2.432 172.529 174.900 0.101 0.000 1.424 207 G CA -0.937 44.196 45.100 0.055 0.000 0.786 207 G HN 0.772 nan 8.290 nan 0.000 0.485 208 W N 0.215 121.533 121.300 0.029 0.000 2.902 208 W HA 0.776 5.440 4.660 0.005 0.000 0.346 208 W C -0.869 175.663 176.519 0.022 0.000 1.139 208 W CA -1.371 56.029 57.345 0.092 0.000 1.139 208 W CB 1.107 30.686 29.460 0.197 0.000 1.439 208 W HN 0.897 nan 8.180 nan 0.000 0.558 209 N N 0.693 119.474 118.700 0.134 0.000 2.329 209 N HA 0.735 5.479 4.740 0.005 0.000 0.282 209 N C -1.771 173.875 175.510 0.227 0.000 1.198 209 N CA -0.812 52.173 53.050 -0.107 0.000 0.790 209 N CB 2.265 40.650 38.487 -0.170 0.000 1.579 209 N HN 0.758 nan 8.380 nan 0.000 0.475 210 A N 0.225 123.167 122.820 0.204 0.000 2.515 210 A HA 0.971 5.294 4.320 0.005 0.000 0.296 210 A C -0.646 177.070 177.584 0.219 0.000 1.094 210 A CA -0.442 51.792 52.037 0.327 0.000 0.718 210 A CB 1.551 20.873 19.000 0.537 0.000 1.307 210 A HN 1.026 nan 8.150 nan 0.000 0.408 211 G N -0.271 108.662 108.800 0.222 0.000 2.706 211 G HA2 0.596 4.559 3.960 0.005 0.000 0.297 211 G HA3 0.596 4.559 3.960 0.005 0.000 0.297 211 G C -1.447 173.544 174.900 0.151 0.000 1.403 211 G CA -0.437 44.760 45.100 0.162 0.000 0.954 211 G HN 0.667 nan 8.290 nan 0.000 0.500 212 I N 1.024 121.660 120.570 0.110 0.000 2.433 212 I HA 0.459 4.632 4.170 0.005 0.000 0.292 212 I C -1.000 175.096 176.117 -0.036 0.000 1.001 212 I CA -0.914 60.389 61.300 0.004 0.000 1.119 212 I CB 2.135 40.212 38.000 0.130 0.000 1.289 212 I HN 0.305 nan 8.210 nan 0.000 0.438 213 L N 7.420 128.552 121.223 -0.152 0.000 2.365 213 L HA 0.525 4.868 4.340 0.005 0.000 0.273 213 L C -1.719 175.021 176.870 -0.217 0.000 1.000 213 L CA -0.470 54.285 54.840 -0.142 0.000 0.819 213 L CB 1.624 43.590 42.059 -0.155 0.000 1.284 213 L HN 0.482 nan 8.230 nan 0.000 0.418 214 Y N 3.201 123.278 120.300 -0.370 0.000 2.346 214 Y HA 0.527 5.080 4.550 0.005 0.000 0.332 214 Y C -0.895 174.800 175.900 -0.341 0.000 0.985 214 Y CA -0.485 57.267 58.100 -0.580 0.000 1.112 214 Y CB 1.532 39.546 38.460 -0.743 0.000 1.170 214 Y HN 0.681 nan 8.280 nan 0.000 0.447 215 E N 6.725 126.376 120.200 -0.914 0.000 2.133 215 E HA 0.251 4.604 4.350 0.005 0.000 0.274 215 E C 0.178 176.348 176.600 -0.717 0.000 0.930 215 E CA -0.427 55.606 56.400 -0.612 0.000 0.770 215 E CB 1.676 31.131 29.700 -0.410 0.000 1.104 215 E HN 0.790 nan 8.360 nan 0.000 0.403 216 L N 1.917 122.907 121.223 -0.389 0.000 2.072 216 L HA -0.071 4.272 4.340 0.005 0.000 0.205 216 L C 0.526 177.293 176.870 -0.173 0.000 1.079 216 L CA 1.513 56.223 54.840 -0.217 0.000 0.752 216 L CB -0.681 41.379 42.059 0.002 0.000 0.906 216 L HN 0.665 nan 8.230 nan 0.000 0.436 217 D N -3.563 116.749 120.400 -0.147 0.000 3.309 217 D HA 0.096 4.739 4.640 0.005 0.000 0.335 217 D C 0.271 176.498 176.300 -0.122 0.000 1.393 217 D CA -0.696 53.235 54.000 -0.114 0.000 0.963 217 D CB 0.657 41.421 40.800 -0.060 0.000 1.431 217 D HN -0.392 nan 8.370 nan 0.000 0.583 218 K N -1.163 119.180 120.400 -0.095 0.000 2.432 218 K HA 0.238 4.561 4.320 0.005 0.000 0.196 218 K C 0.514 177.070 176.600 -0.073 0.000 1.038 218 K CA 0.713 56.937 56.287 -0.105 0.000 0.986 218 K CB -0.009 32.433 32.500 -0.097 0.000 0.782 218 K HN 0.271 nan 8.250 nan 0.000 0.485 219 N N 0.107 118.792 118.700 -0.024 0.000 2.184 219 N HA 0.060 4.803 4.740 0.005 0.000 0.206 219 N C -0.846 174.730 175.510 0.111 0.000 1.151 219 N CA 0.115 53.200 53.050 0.059 0.000 0.878 219 N CB 0.590 39.102 38.487 0.043 0.000 1.014 219 N HN 0.057 nan 8.380 nan 0.000 0.512 220 N N 0.868 119.589 118.700 0.034 0.000 2.397 220 N HA 0.355 5.098 4.740 0.005 0.000 0.291 220 N C -0.850 174.601 175.510 -0.099 0.000 1.065 220 N CA -0.285 52.775 53.050 0.017 0.000 0.884 220 N CB 2.409 40.929 38.487 0.055 0.000 1.551 220 N HN -0.048 nan 8.380 nan 0.000 0.487 221 R N 1.214 121.575 120.500 -0.232 0.000 2.774 221 R HA 0.540 4.883 4.340 0.005 0.000 0.272 221 R C -1.456 174.480 176.300 -0.608 0.000 1.000 221 R CA -0.692 55.226 56.100 -0.302 0.000 0.906 221 R CB 1.975 32.114 30.300 -0.270 0.000 1.227 221 R HN 0.454 nan 8.270 nan 0.000 0.468 222 Y N -0.351 119.944 120.300 -0.008 0.000 2.553 222 Y HA 0.760 5.313 4.550 0.005 0.000 0.347 222 Y C -0.493 175.409 175.900 0.004 0.000 1.019 222 Y CA -0.747 57.370 58.100 0.028 0.000 1.032 222 Y CB 2.812 41.317 38.460 0.076 0.000 1.284 222 Y HN 0.767 nan 8.280 nan 0.000 0.466 223 A N 2.069 124.988 122.820 0.165 0.000 2.549 223 A HA 0.767 5.090 4.320 0.005 0.000 0.297 223 A C -2.517 175.156 177.584 0.148 0.000 1.061 223 A CA -0.595 51.507 52.037 0.108 0.000 0.690 223 A CB 1.725 20.745 19.000 0.033 0.000 1.287 223 A HN 0.602 nan 8.150 nan 0.000 0.402 224 L N 1.794 123.110 121.223 0.154 0.000 2.376 224 L HA 0.825 5.168 4.340 0.005 0.000 0.275 224 L C 0.039 177.032 176.870 0.205 0.000 0.987 224 L CA 0.308 55.272 54.840 0.207 0.000 0.828 224 L CB 1.864 44.065 42.059 0.236 0.000 1.249 224 L HN 1.007 nan 8.230 nan 0.000 0.409 225 T N 1.566 116.240 114.554 0.201 0.000 2.908 225 T HA 0.617 4.970 4.350 0.005 0.000 0.290 225 T C -1.180 173.580 174.700 0.100 0.000 1.034 225 T CA -0.595 61.582 62.100 0.129 0.000 1.010 225 T CB 1.565 70.448 68.868 0.026 0.000 1.068 225 T HN 0.510 nan 8.240 nan 0.000 0.481 226 Y N 1.142 121.334 120.300 -0.181 0.000 2.373 226 Y HA 0.709 5.262 4.550 0.006 0.000 0.336 226 Y C -0.678 174.896 175.900 -0.543 0.000 0.979 226 Y CA -1.263 56.516 58.100 -0.535 0.000 1.080 226 Y CB 1.804 39.927 38.460 -0.562 0.000 1.190 226 Y HN 0.938 nan 8.280 nan 0.000 0.446 227 R N 3.780 123.482 120.500 -1.330 0.000 2.393 227 R HA 0.538 4.881 4.340 0.005 0.000 0.315 227 R C -0.983 174.421 176.300 -1.493 0.000 0.952 227 R CA -0.407 55.056 56.100 -1.061 0.000 0.842 227 R CB 1.087 31.005 30.300 -0.638 0.000 1.163 227 R HN 0.730 nan 8.270 nan 0.000 0.450 228 S N 2.320 117.233 115.700 -1.311 0.000 2.617 228 S HA 0.178 4.651 4.470 0.005 0.000 0.269 228 S C -0.017 174.242 174.600 -0.569 0.000 1.292 228 S CA -0.730 56.859 58.200 -1.018 0.000 1.010 228 S CB 0.885 63.494 63.200 -0.984 0.000 0.944 228 S HN 0.746 nan 8.310 nan 0.000 0.536 229 E N 0.709 120.693 120.200 -0.361 0.000 2.415 229 E HA 0.270 4.623 4.350 0.005 0.000 0.262 229 E C -1.062 175.438 176.600 -0.166 0.000 1.038 229 E CA -0.443 55.813 56.400 -0.240 0.000 0.921 229 E CB 0.598 30.222 29.700 -0.127 0.000 0.950 229 E HN 0.521 nan 8.360 nan 0.000 0.438 230 V N 5.127 124.948 119.914 -0.156 0.000 2.555 230 V HA 0.133 4.256 4.120 0.005 0.000 0.302 230 V C 0.881 176.932 176.094 -0.071 0.000 1.038 230 V CA -0.905 61.327 62.300 -0.113 0.000 0.887 230 V CB 1.572 33.298 31.823 -0.162 0.000 0.991 230 V HN 0.714 nan 8.190 nan 0.000 0.434 231 K N 3.194 123.575 120.400 -0.032 0.000 1.975 231 K HA 0.080 4.403 4.320 0.005 0.000 0.224 231 K C 0.851 177.413 176.600 -0.062 0.000 1.038 231 K CA 0.960 57.241 56.287 -0.010 0.000 1.009 231 K CB -0.312 32.219 32.500 0.051 0.000 0.750 231 K HN 0.587 nan 8.250 nan 0.000 0.445 232 I N 2.874 123.368 120.570 -0.126 0.000 7.179 232 I HA -0.187 3.986 4.170 0.005 0.000 0.126 232 I C -1.251 174.735 176.117 -0.219 0.000 1.827 232 I CA 0.282 61.426 61.300 -0.260 0.000 2.067 232 I CB -1.835 35.980 38.000 -0.308 0.000 3.592 232 I HN 0.355 nan 8.210 nan 0.000 0.178 233 D N 4.644 124.967 120.400 -0.129 0.000 2.453 233 D HA 0.333 4.976 4.640 0.005 0.000 0.223 233 D C 0.728 177.001 176.300 -0.046 0.000 1.183 233 D CA -0.094 53.887 54.000 -0.030 0.000 0.933 233 D CB 0.300 41.114 40.800 0.022 0.000 1.038 233 D HN 0.171 nan 8.370 nan 0.000 0.513 234 F N 1.320 121.272 119.950 0.004 0.000 2.460 234 F HA -0.036 4.494 4.527 0.005 0.000 0.292 234 F C 1.519 177.327 175.800 0.012 0.000 1.280 234 F CA 0.463 58.461 58.000 -0.004 0.000 1.306 234 F CB 0.466 39.449 39.000 -0.029 0.000 1.316 234 F HN 0.082 nan 8.300 nan 0.000 0.523 235 K N 0.154 120.742 120.400 0.315 0.000 2.556 235 K HA 0.270 4.593 4.320 0.005 0.000 0.322 235 K C -0.813 175.867 176.600 0.133 0.000 1.420 235 K CA -0.140 56.246 56.287 0.165 0.000 1.044 235 K CB -0.078 32.497 32.500 0.124 0.000 1.427 235 K HN 0.751 nan 8.250 nan 0.000 0.509 268 L N 3.600 124.972 121.223 0.247 0.000 2.309 268 L HA 0.750 5.093 4.340 0.005 0.000 0.282 268 L C -0.535 176.383 176.870 0.080 0.000 1.036 268 L CA -0.042 54.909 54.840 0.186 0.000 0.806 268 L CB 1.195 43.430 42.059 0.294 0.000 1.220 268 L HN 0.662 nan 8.230 nan 0.000 0.429 269 N N 4.556 123.299 118.700 0.072 0.000 2.295 269 N HA 0.518 5.261 4.740 0.005 0.000 0.293 269 N C -1.600 173.885 175.510 -0.042 0.000 1.040 269 N CA -0.706 52.352 53.050 0.014 0.000 0.840 269 N CB 1.703 40.211 38.487 0.035 0.000 1.468 269 N HN 0.547 nan 8.380 nan 0.000 0.478 270 L N 3.591 124.731 121.223 -0.138 0.000 2.265 270 L HA 0.507 4.850 4.340 0.005 0.000 0.289 270 L C -2.289 174.368 176.870 -0.355 0.000 1.033 270 L CA -1.841 52.840 54.840 -0.265 0.000 0.814 270 L CB 0.943 42.858 42.059 -0.239 0.000 1.203 270 L HN 0.256 nan 8.230 nan 0.000 0.423 271 P HA 0.056 nan 4.420 nan 0.000 0.272 271 P C -0.774 176.218 177.300 -0.513 0.000 1.230 271 P CA -0.555 62.202 63.100 -0.571 0.000 0.788 271 P CB 0.441 31.531 31.700 -1.017 0.000 0.949 272 E N 2.008 121.963 120.200 -0.408 0.000 2.360 272 E HA 0.294 4.647 4.350 0.005 0.000 0.269 272 E C -0.606 175.714 176.600 -0.466 0.000 1.022 272 E CA -0.436 55.664 56.400 -0.499 0.000 0.887 272 E CB 0.524 30.007 29.700 -0.362 0.000 0.990 272 E HN 0.349 nan 8.360 nan 0.000 0.426 273 M N 4.198 123.440 119.600 -0.596 0.000 2.393 273 M HA 0.372 4.855 4.480 0.005 0.000 0.316 273 M C -1.847 174.276 176.300 -0.295 0.000 1.087 273 M CA -0.641 54.451 55.300 -0.346 0.000 0.937 273 M CB 1.452 33.853 32.600 -0.330 0.000 1.668 273 M HN 0.660 nan 8.290 nan 0.000 0.438 274 W N 3.176 124.489 121.300 0.022 0.000 2.761 274 W HA 0.555 5.218 4.660 0.005 0.000 0.340 274 W C -0.917 175.660 176.519 0.096 0.000 1.072 274 W CA -0.335 57.082 57.345 0.120 0.000 1.215 274 W CB 1.968 31.569 29.460 0.234 0.000 1.420 274 W HN 0.655 nan 8.180 nan 0.000 0.519 275 E N 1.793 122.198 120.200 0.342 0.000 2.352 275 E HA 0.460 4.813 4.350 0.005 0.000 0.280 275 E C -2.009 174.721 176.600 0.217 0.000 0.930 275 E CA -0.411 56.124 56.400 0.225 0.000 0.765 275 E CB 2.633 32.401 29.700 0.114 0.000 1.219 275 E HN 0.107 nan 8.360 nan 0.000 0.434 276 V N 2.575 122.606 119.914 0.195 0.000 2.604 276 V HA 0.644 4.767 4.120 0.005 0.000 0.305 276 V C -0.615 175.597 176.094 0.197 0.000 1.043 276 V CA -0.418 61.998 62.300 0.193 0.000 0.888 276 V CB 1.731 33.662 31.823 0.181 0.000 0.995 276 V HN 0.784 nan 8.190 nan 0.000 0.429 277 S N 2.034 117.850 115.700 0.192 0.000 2.596 277 S HA 0.973 5.446 4.470 0.005 0.000 0.270 277 S C -0.414 174.246 174.600 0.100 0.000 1.155 277 S CA -0.452 57.836 58.200 0.146 0.000 0.827 277 S CB 2.167 65.406 63.200 0.065 0.000 1.130 277 S HN 1.292 nan 8.310 nan 0.000 0.467 278 G N -0.358 108.333 108.800 -0.182 0.000 2.704 278 G HA2 0.623 4.586 3.960 0.005 0.000 0.293 278 G HA3 0.623 4.586 3.960 0.005 0.000 0.293 278 G C -2.335 172.122 174.900 -0.738 0.000 1.421 278 G CA -0.708 44.044 45.100 -0.580 0.000 0.870 278 G HN 0.916 nan 8.290 nan 0.000 0.492 279 Y N 1.109 120.971 120.300 -0.730 0.000 2.492 279 Y HA 0.660 5.213 4.550 0.005 0.000 0.346 279 Y C -1.218 174.525 175.900 -0.262 0.000 0.997 279 Y CA -1.168 56.693 58.100 -0.399 0.000 1.025 279 Y CB 2.197 40.506 38.460 -0.252 0.000 1.263 279 Y HN 0.441 nan 8.280 nan 0.000 0.454 280 N N 5.358 123.781 118.700 -0.461 0.000 2.519 280 N HA 0.173 4.916 4.740 0.005 0.000 0.286 280 N C -1.306 174.004 175.510 -0.333 0.000 1.079 280 N CA -0.768 52.147 53.050 -0.225 0.000 0.878 280 N CB 1.859 40.354 38.487 0.014 0.000 1.375 280 N HN 0.525 nan 8.380 nan 0.000 0.514 281 R N 2.748 123.138 120.500 -0.185 0.000 3.701 281 R HA 0.146 4.490 4.340 0.005 0.000 0.210 281 R C 0.655 176.979 176.300 0.040 0.000 1.598 281 R CA -0.152 55.922 56.100 -0.044 0.000 1.427 281 R CB -0.739 29.622 30.300 0.102 0.000 1.339 281 R HN 0.375 nan 8.270 nan 0.000 0.720 282 V N 0.410 120.360 119.914 0.060 0.000 2.867 282 V HA -0.163 3.960 4.120 0.005 0.000 0.260 282 V C 0.699 176.869 176.094 0.126 0.000 1.099 282 V CA 1.521 63.875 62.300 0.091 0.000 1.122 282 V CB -0.593 31.288 31.823 0.097 0.000 0.708 282 V HN 0.536 nan 8.190 nan 0.000 0.490 283 D N -3.099 117.408 120.400 0.178 0.000 2.663 283 D HA 0.288 4.931 4.640 0.005 0.000 0.233 283 D C -2.530 173.881 176.300 0.184 0.000 1.240 283 D CA -1.273 52.845 54.000 0.197 0.000 0.774 283 D CB 1.829 42.811 40.800 0.303 0.000 1.443 283 D HN -0.252 nan 8.370 nan 0.000 0.441 284 P HA -0.132 nan 4.420 nan 0.000 0.222 284 P C 0.600 177.954 177.300 0.091 0.000 1.142 284 P CA 1.252 64.387 63.100 0.059 0.000 0.788 284 P CB 0.265 31.989 31.700 0.039 0.000 0.767 285 Q N -3.368 116.552 119.800 0.201 0.000 2.402 285 Q HA 0.048 4.391 4.340 0.005 0.000 0.231 285 Q C 0.076 176.109 176.000 0.056 0.000 0.888 285 Q CA 0.634 56.529 55.803 0.152 0.000 0.938 285 Q CB 0.304 29.188 28.738 0.244 0.000 1.086 285 Q HN 0.340 nan 8.270 nan 0.000 0.543 286 W N 0.474 121.978 121.300 0.339 0.000 2.736 286 W HA 0.671 5.334 4.660 0.005 0.000 0.335 286 W C -0.547 176.093 176.519 0.202 0.000 1.059 286 W CA -0.643 56.870 57.345 0.279 0.000 1.226 286 W CB 1.496 31.054 29.460 0.163 0.000 1.416 286 W HN -0.134 nan 8.180 nan 0.000 0.505 287 A N 3.157 126.202 122.820 0.375 0.000 2.454 287 A HA 0.930 5.253 4.320 0.005 0.000 0.302 287 A C -1.539 176.093 177.584 0.080 0.000 1.079 287 A CA -0.768 51.339 52.037 0.117 0.000 0.731 287 A CB 1.284 20.335 19.000 0.085 0.000 1.299 287 A HN 0.641 nan 8.150 nan 0.000 0.413 288 I N 2.430 122.945 120.570 -0.091 0.000 2.582 288 I HA 0.441 4.614 4.170 0.005 0.000 0.292 288 I C -0.967 175.072 176.117 -0.130 0.000 1.066 288 I CA -0.616 60.642 61.300 -0.069 0.000 1.053 288 I CB 2.155 40.203 38.000 0.080 0.000 1.241 288 I HN 0.885 nan 8.210 nan 0.000 0.421 289 H N 5.043 124.078 119.070 -0.059 0.000 2.895 289 H HA 0.683 5.242 4.556 0.005 0.000 0.373 289 H C -1.834 173.436 175.328 -0.097 0.000 1.174 289 H CA -0.894 55.016 56.048 -0.230 0.000 1.144 289 H CB 1.885 31.642 29.762 -0.010 0.000 1.793 289 H HN 0.551 nan 8.280 nan 0.000 0.551 290 Y N -0.712 119.693 120.300 0.175 0.000 2.662 290 Y HA 0.575 5.128 4.550 0.005 0.000 0.334 290 Y C -1.131 174.857 175.900 0.146 0.000 1.185 290 Y CA -0.897 57.278 58.100 0.125 0.000 1.074 290 Y CB 1.068 39.581 38.460 0.088 0.000 1.330 290 Y HN 0.993 nan 8.280 nan 0.000 0.458 291 S N 1.312 117.198 115.700 0.309 0.000 2.615 291 S HA 0.839 5.312 4.470 0.005 0.000 0.269 291 S C -2.274 172.453 174.600 0.212 0.000 1.161 291 S CA -0.777 57.567 58.200 0.241 0.000 0.817 291 S CB 2.257 65.551 63.200 0.157 0.000 1.131 291 S HN 1.417 nan 8.310 nan 0.000 0.467 292 L N 0.628 121.969 121.223 0.195 0.000 2.464 292 L HA 0.948 5.291 4.340 0.005 0.000 0.266 292 L C -0.773 176.212 176.870 0.191 0.000 0.965 292 L CA -0.303 54.654 54.840 0.195 0.000 0.833 292 L CB 1.385 43.553 42.059 0.180 0.000 1.296 292 L HN 1.335 nan 8.230 nan 0.000 0.405 293 A N 3.749 126.689 122.820 0.199 0.000 2.423 293 A HA 0.802 5.125 4.320 0.005 0.000 0.304 293 A C -2.142 175.622 177.584 0.300 0.000 1.104 293 A CA -0.479 51.681 52.037 0.205 0.000 0.757 293 A CB 1.354 20.417 19.000 0.105 0.000 1.313 293 A HN 0.831 nan 8.150 nan 0.000 0.423 294 Y N 0.513 120.913 120.300 0.167 0.000 2.406 294 Y HA 0.628 5.181 4.550 0.005 0.000 0.340 294 Y C -0.585 175.402 175.900 0.145 0.000 0.975 294 Y CA -0.302 57.908 58.100 0.183 0.000 1.056 294 Y CB 2.176 40.758 38.460 0.202 0.000 1.210 294 Y HN 0.639 nan 8.280 nan 0.000 0.448 295 T N 3.833 118.111 114.554 -0.460 0.000 2.841 295 T HA 0.422 4.775 4.350 0.005 0.000 0.283 295 T C -1.006 173.287 174.700 -0.680 0.000 1.000 295 T CA -0.867 60.934 62.100 -0.498 0.000 0.977 295 T CB 1.407 70.106 68.868 -0.282 0.000 0.979 295 T HN 0.481 nan 8.240 nan 0.000 0.446 296 S N 2.492 117.870 115.700 -0.536 0.000 2.542 296 S HA 0.433 4.906 4.470 0.005 0.000 0.245 296 S C -0.798 173.734 174.600 -0.114 0.000 1.325 296 S CA -0.909 57.148 58.200 -0.239 0.000 1.176 296 S CB -0.029 63.135 63.200 -0.060 0.000 1.045 296 S HN 0.549 nan 8.310 nan 0.000 0.481 322 D N 0.470 120.965 120.400 0.159 0.000 2.567 322 D HA 0.855 5.498 4.640 0.005 0.000 0.275 322 D C -0.819 175.586 176.300 0.174 0.000 1.195 322 D CA -0.180 53.925 54.000 0.176 0.000 1.087 322 D CB 1.686 42.638 40.800 0.253 0.000 1.165 322 D HN 0.675 nan 8.370 nan 0.000 0.609 323 A N -0.422 122.503 122.820 0.175 0.000 2.611 323 A HA 0.461 4.784 4.320 0.005 0.000 0.302 323 A C -2.077 175.651 177.584 0.239 0.000 0.947 323 A CA -0.877 51.261 52.037 0.169 0.000 0.697 323 A CB -0.194 18.927 19.000 0.202 0.000 1.247 323 A HN 0.573 nan 8.150 nan 0.000 0.403 324 Y N 0.037 120.359 120.300 0.037 0.000 2.504 324 Y HA 0.893 5.446 4.550 0.006 0.000 0.344 324 Y C -0.724 175.134 175.900 -0.070 0.000 1.023 324 Y CA -0.887 57.247 58.100 0.057 0.000 1.020 324 Y CB 1.480 40.010 38.460 0.118 0.000 1.282 324 Y HN 0.945 nan 8.280 nan 0.000 0.454 325 R N 4.649 125.155 120.500 0.011 0.000 2.670 325 R HA 0.712 5.056 4.340 0.005 0.000 0.289 325 R C -2.053 174.267 176.300 0.034 0.000 0.965 325 R CA -0.943 55.060 56.100 -0.162 0.000 0.899 325 R CB 1.739 31.956 30.300 -0.138 0.000 1.173 325 R HN 0.909 nan 8.270 nan 0.000 0.456 326 I N 2.945 123.510 120.570 -0.008 0.000 2.499 326 I HA 0.600 4.773 4.170 0.005 0.000 0.288 326 I C -1.622 174.526 176.117 0.052 0.000 1.048 326 I CA -0.288 61.089 61.300 0.128 0.000 1.062 326 I CB 1.730 39.901 38.000 0.285 0.000 1.238 326 I HN 0.832 nan 8.210 nan 0.000 0.426 327 A N 7.808 130.674 122.820 0.076 0.000 2.475 327 A HA 0.853 5.176 4.320 0.005 0.000 0.301 327 A C -2.027 175.633 177.584 0.127 0.000 1.059 327 A CA -0.601 51.465 52.037 0.050 0.000 0.710 327 A CB 2.141 21.130 19.000 -0.019 0.000 1.288 327 A HN 0.730 nan 8.150 nan 0.000 0.408 328 L N 1.331 122.618 121.223 0.107 0.000 2.445 328 L HA 0.865 5.208 4.340 0.005 0.000 0.262 328 L C -0.147 176.749 176.870 0.044 0.000 0.974 328 L CA -0.103 54.806 54.840 0.115 0.000 0.822 328 L CB 2.240 44.361 42.059 0.104 0.000 1.339 328 L HN 1.173 nan 8.230 nan 0.000 0.409 329 G N 0.676 109.425 108.800 -0.086 0.000 2.645 329 G HA2 0.555 4.518 3.960 0.005 0.000 0.292 329 G HA3 0.555 4.518 3.960 0.005 0.000 0.292 329 G C -1.815 172.789 174.900 -0.492 0.000 1.415 329 G CA -0.320 44.665 45.100 -0.191 0.000 0.785 329 G HN 0.538 nan 8.290 nan 0.000 0.483 330 T N -0.879 113.552 114.554 -0.206 0.000 2.933 330 T HA 0.694 5.047 4.350 0.005 0.000 0.305 330 T C -1.153 173.695 174.700 0.247 0.000 1.092 330 T CA -0.248 61.842 62.100 -0.016 0.000 1.008 330 T CB 1.862 70.836 68.868 0.177 0.000 1.102 330 T HN 0.544 nan 8.240 nan 0.000 0.469 331 T N 4.052 118.785 114.554 0.299 0.000 2.812 331 T HA 0.439 4.792 4.350 0.005 0.000 0.282 331 T C -1.744 172.851 174.700 -0.175 0.000 0.990 331 T CA -0.361 61.769 62.100 0.049 0.000 0.960 331 T CB 0.644 69.450 68.868 -0.105 0.000 0.948 331 T HN 0.510 nan 8.240 nan 0.000 0.438 332 Y N 4.041 124.067 120.300 -0.456 0.000 2.491 332 Y HA 0.423 4.976 4.550 0.005 0.000 0.334 332 Y C -1.220 174.384 175.900 -0.494 0.000 0.969 332 Y CA -2.187 55.447 58.100 -0.778 0.000 1.241 332 Y CB 0.041 37.919 38.460 -0.970 0.000 1.105 332 Y HN 0.612 nan 8.280 nan 0.000 0.503 333 Y N 7.491 127.541 120.300 -0.418 0.000 2.568 333 Y HA 0.034 4.587 4.550 0.005 0.000 0.338 333 Y C 1.171 176.752 175.900 -0.532 0.000 1.245 333 Y CA -0.106 57.770 58.100 -0.373 0.000 1.667 333 Y CB -0.525 37.813 38.460 -0.203 0.000 1.568 333 Y HN 0.767 nan 8.280 nan 0.000 0.471 334 Y N 2.451 122.292 120.300 -0.765 0.000 2.014 334 Y HA -0.288 4.266 4.550 0.005 0.000 0.272 334 Y C 0.767 176.555 175.900 -0.186 0.000 1.164 334 Y CA 2.025 59.746 58.100 -0.632 0.000 1.114 334 Y CB 0.139 38.460 38.460 -0.232 0.000 0.961 334 Y HN 0.644 nan 8.280 nan 0.000 0.489 335 D N -3.946 116.397 120.400 -0.095 0.000 3.103 335 D HA 0.129 4.772 4.640 0.005 0.000 0.337 335 D C 0.336 176.608 176.300 -0.048 0.000 1.356 335 D CA -0.079 53.846 54.000 -0.125 0.000 0.951 335 D CB -0.156 40.555 40.800 -0.148 0.000 1.438 335 D HN -0.122 nan 8.370 nan 0.000 0.562 336 D N -1.106 119.256 120.400 -0.062 0.000 2.149 336 D HA -0.099 4.544 4.640 0.005 0.000 0.198 336 D C 1.235 177.432 176.300 -0.172 0.000 0.990 336 D CA 1.278 55.218 54.000 -0.100 0.000 0.839 336 D CB -0.014 40.733 40.800 -0.088 0.000 0.948 336 D HN 0.308 nan 8.370 nan 0.000 0.460 337 N N -1.105 117.489 118.700 -0.175 0.000 2.305 337 N HA -0.025 4.718 4.740 0.005 0.000 0.179 337 N C 0.031 175.188 175.510 -0.587 0.000 1.019 337 N CA 0.458 53.222 53.050 -0.477 0.000 0.869 337 N CB 0.166 38.406 38.487 -0.411 0.000 1.000 337 N HN 0.197 nan 8.380 nan 0.000 0.431 338 W N 1.023 122.276 121.300 -0.078 0.000 2.570 338 W HA 0.451 5.113 4.660 0.004 0.000 0.337 338 W C -0.276 175.948 176.519 -0.492 0.000 1.067 338 W CA -0.320 56.861 57.345 -0.272 0.000 1.229 338 W CB 1.407 30.741 29.460 -0.210 0.000 1.355 338 W HN -0.367 nan 8.180 nan 0.000 0.555 339 T N 2.677 116.897 114.554 -0.557 0.000 3.032 339 T HA 0.530 4.883 4.350 0.005 0.000 0.312 339 T C -1.425 172.782 174.700 -0.822 0.000 1.078 339 T CA -0.738 61.008 62.100 -0.591 0.000 1.028 339 T CB 0.736 69.410 68.868 -0.322 0.000 1.091 339 T HN 0.075 nan 8.240 nan 0.000 0.457 340 F N 2.503 122.396 119.950 -0.096 0.000 2.546 340 F HA 0.757 5.287 4.527 0.005 0.000 0.320 340 F C 0.583 176.377 175.800 -0.011 0.000 1.076 340 F CA -1.200 56.799 58.000 -0.001 0.000 0.928 340 F CB 1.881 40.919 39.000 0.064 0.000 1.189 340 F HN 0.412 nan 8.300 nan 0.000 0.465 341 R N 0.072 120.696 120.500 0.206 0.000 2.808 341 R HA 0.933 5.276 4.340 0.005 0.000 0.272 341 R C -1.674 174.732 176.300 0.176 0.000 0.995 341 R CA -0.890 55.307 56.100 0.161 0.000 0.917 341 R CB 2.169 32.524 30.300 0.092 0.000 1.217 341 R HN 0.587 nan 8.270 nan 0.000 0.471 342 T N -0.279 114.379 114.554 0.174 0.000 2.868 342 T HA 0.773 5.126 4.350 0.005 0.000 0.306 342 T C -0.843 173.934 174.700 0.129 0.000 1.224 342 T CA -0.606 61.582 62.100 0.146 0.000 1.012 342 T CB 2.133 71.087 68.868 0.143 0.000 1.221 342 T HN 0.889 nan 8.240 nan 0.000 0.499 343 G N 0.134 109.003 108.800 0.115 0.000 2.660 343 G HA2 0.732 4.695 3.960 0.005 0.000 0.290 343 G HA3 0.732 4.695 3.960 0.005 0.000 0.290 343 G C -2.304 172.671 174.900 0.125 0.000 1.432 343 G CA -0.472 44.690 45.100 0.103 0.000 0.807 343 G HN 0.661 nan 8.290 nan 0.000 0.485 344 I N 0.021 120.664 120.570 0.122 0.000 2.722 344 I HA 0.760 4.933 4.170 0.005 0.000 0.292 344 I C -0.206 175.983 176.117 0.121 0.000 1.267 344 I CA -0.253 61.151 61.300 0.173 0.000 1.036 344 I CB 2.195 40.304 38.000 0.181 0.000 1.281 344 I HN 1.074 nan 8.210 nan 0.000 0.423 345 A N 5.011 127.907 122.820 0.127 0.000 2.587 345 A HA 0.908 5.231 4.320 0.005 0.000 0.293 345 A C -2.017 175.520 177.584 -0.080 0.000 1.087 345 A CA -0.498 51.495 52.037 -0.073 0.000 0.692 345 A CB 1.604 20.320 19.000 -0.472 0.000 1.291 345 A HN 0.589 nan 8.150 nan 0.000 0.407 346 F N 1.782 121.494 119.950 -0.395 0.000 2.588 346 F HA 0.596 5.126 4.527 0.005 0.000 0.314 346 F C -1.945 173.597 175.800 -0.430 0.000 1.134 346 F CA -1.311 56.325 58.000 -0.607 0.000 0.961 346 F CB 2.099 40.600 39.000 -0.833 0.000 1.239 346 F HN 0.603 nan 8.300 nan 0.000 0.448 347 D N 4.004 123.829 120.400 -0.958 0.000 2.620 347 D HA 0.204 4.847 4.640 0.005 0.000 0.252 347 D C -1.219 174.438 176.300 -1.071 0.000 1.207 347 D CA -0.490 52.987 54.000 -0.871 0.000 0.884 347 D CB 1.665 42.273 40.800 -0.321 0.000 1.262 347 D HN 0.426 nan 8.370 nan 0.000 0.552 348 D N 1.371 121.023 120.400 -1.246 0.000 2.348 348 D HA 0.059 4.702 4.640 0.005 0.000 0.253 348 D C -0.140 175.970 176.300 -0.316 0.000 1.161 348 D CA -0.055 53.494 54.000 -0.753 0.000 0.876 348 D CB 1.194 41.656 40.800 -0.563 0.000 1.160 348 D HN 0.263 nan 8.370 nan 0.000 0.459 349 S N 3.862 119.448 115.700 -0.190 0.000 2.573 349 S HA -0.016 4.457 4.470 0.005 0.000 0.297 349 S C -1.575 172.951 174.600 -0.124 0.000 1.280 349 S CA -0.815 57.304 58.200 -0.135 0.000 1.061 349 S CB 0.798 63.940 63.200 -0.096 0.000 0.812 349 S HN 0.411 nan 8.310 nan 0.000 0.500 350 P HA 0.082 nan 4.420 nan 0.000 0.220 350 P C -0.352 176.743 177.300 -0.341 0.000 1.154 350 P CA 0.180 63.103 63.100 -0.294 0.000 0.830 350 P CB 0.052 31.332 31.700 -0.700 0.000 0.803 351 V N 1.908 121.603 119.914 -0.366 0.000 2.614 351 V HA 0.123 4.246 4.120 0.005 0.000 0.291 351 V C -1.626 174.389 176.094 -0.132 0.000 1.049 351 V CA -1.446 60.697 62.300 -0.262 0.000 1.038 351 V CB -0.112 31.558 31.823 -0.255 0.000 0.980 351 V HN 0.022 nan 8.190 nan 0.000 0.481 352 P HA 0.034 nan 4.420 nan 0.000 0.304 352 P C 0.483 177.770 177.300 -0.022 0.000 1.332 352 P CA 0.328 63.408 63.100 -0.033 0.000 0.807 352 P CB 0.384 32.074 31.700 -0.017 0.000 1.545 353 A N -1.129 121.691 122.820 -0.000 0.000 2.348 353 A HA 0.054 4.377 4.320 0.005 0.000 0.224 353 A C 0.908 178.502 177.584 0.016 0.000 1.227 353 A CA 0.450 52.494 52.037 0.011 0.000 0.885 353 A CB -0.512 18.501 19.000 0.022 0.000 0.933 353 A HN 0.515 nan 8.150 nan 0.000 0.506 354 Q N -2.187 117.620 119.800 0.011 0.000 2.089 354 Q HA 0.223 4.566 4.340 0.005 0.000 0.227 354 Q C 0.375 176.384 176.000 0.015 0.000 0.774 354 Q CA 0.537 56.353 55.803 0.021 0.000 0.960 354 Q CB -1.030 27.721 28.738 0.023 0.000 1.179 354 Q HN 0.484 nan 8.270 nan 0.000 0.460 355 N N 1.098 119.795 118.700 -0.006 0.000 2.280 355 N HA 0.095 4.838 4.740 0.005 0.000 0.192 355 N C -0.388 175.100 175.510 -0.036 0.000 1.109 355 N CA -0.345 52.694 53.050 -0.019 0.000 0.855 355 N CB 0.441 38.906 38.487 -0.037 0.000 0.974 355 N HN 0.256 nan 8.380 nan 0.000 0.482 356 R N 1.282 121.764 120.500 -0.030 0.000 2.643 356 R HA 0.237 4.580 4.340 0.005 0.000 0.270 356 R C -0.217 176.066 176.300 -0.027 0.000 1.061 356 R CA -0.101 55.974 56.100 -0.042 0.000 1.107 356 R CB 0.479 30.763 30.300 -0.026 0.000 0.999 356 R HN -0.127 nan 8.270 nan 0.000 0.460 357 S N 0.852 116.518 115.700 -0.055 0.000 2.569 357 S HA 0.308 4.781 4.470 0.005 0.000 0.280 357 S C 0.607 175.138 174.600 -0.116 0.000 1.111 357 S CA -0.998 57.158 58.200 -0.073 0.000 0.887 357 S CB 1.234 64.396 63.200 -0.063 0.000 1.095 357 S HN 0.710 nan 8.310 nan 0.000 0.476 358 I N -0.341 120.096 120.570 -0.223 0.000 3.111 358 I HA 0.195 4.368 4.170 0.005 0.000 0.272 358 I C 1.993 178.092 176.117 -0.030 0.000 1.268 358 I CA 0.831 62.000 61.300 -0.218 0.000 1.467 358 I CB -0.763 36.902 38.000 -0.558 0.000 1.087 358 I HN 0.603 nan 8.210 nan 0.000 0.467 359 S N 0.818 116.496 115.700 -0.037 0.000 2.414 359 S HA 0.243 4.716 4.470 0.005 0.000 0.227 359 S C 1.075 175.670 174.600 -0.009 0.000 1.022 359 S CA 0.444 58.670 58.200 0.042 0.000 0.958 359 S CB -0.285 62.916 63.200 0.002 0.000 0.797 359 S HN 0.439 nan 8.310 nan 0.000 0.493 360 I N 2.728 123.270 120.570 -0.047 0.000 2.442 360 I HA 0.315 4.488 4.170 0.005 0.000 0.279 360 I C -2.660 173.412 176.117 -0.076 0.000 1.081 360 I CA -2.313 58.949 61.300 -0.063 0.000 1.197 360 I CB 1.450 39.405 38.000 -0.075 0.000 1.394 360 I HN -0.009 nan 8.210 nan 0.000 0.488 361 P HA 0.026 nan 4.420 nan 0.000 0.256 361 P C -0.897 176.354 177.300 -0.082 0.000 1.189 361 P CA 0.542 63.593 63.100 -0.082 0.000 0.808 361 P CB 0.139 31.782 31.700 -0.095 0.000 0.793 362 D N 2.464 122.815 120.400 -0.082 0.000 2.369 362 D HA 0.192 4.835 4.640 0.005 0.000 0.212 362 D C -1.250 175.000 176.300 -0.084 0.000 1.326 362 D CA -0.465 53.482 54.000 -0.089 0.000 0.933 362 D CB 0.747 41.473 40.800 -0.122 0.000 1.516 362 D HN 0.164 nan 8.370 nan 0.000 0.557 363 Q N 2.222 121.985 119.800 -0.061 0.000 2.648 363 Q HA 0.388 4.731 4.340 0.005 0.000 0.300 363 Q C -1.228 174.758 176.000 -0.022 0.000 0.954 363 Q CA -0.767 55.013 55.803 -0.040 0.000 0.757 363 Q CB 0.469 29.199 28.738 -0.013 0.000 1.482 363 Q HN 0.208 nan 8.270 nan 0.000 0.437 364 D N 1.549 121.954 120.400 0.008 0.000 2.662 364 D HA 0.072 4.715 4.640 0.005 0.000 0.233 364 D C -0.328 176.051 176.300 0.131 0.000 1.129 364 D CA 0.832 54.858 54.000 0.044 0.000 0.851 364 D CB 0.336 41.281 40.800 0.242 0.000 1.152 364 D HN 0.266 nan 8.370 nan 0.000 0.507 365 R N 1.253 121.809 120.500 0.093 0.000 2.873 365 R HA 0.679 5.022 4.340 0.005 0.000 0.264 365 R C -0.649 175.865 176.300 0.357 0.000 1.026 365 R CA -0.794 55.426 56.100 0.201 0.000 1.002 365 R CB 1.473 31.837 30.300 0.107 0.000 1.174 365 R HN 0.271 nan 8.270 nan 0.000 0.488 366 F N 0.401 120.583 119.950 0.386 0.000 2.565 366 F HA 0.444 4.974 4.527 0.005 0.000 0.313 366 F C -1.139 174.862 175.800 0.334 0.000 1.091 366 F CA -0.337 57.953 58.000 0.484 0.000 0.915 366 F CB 1.592 40.895 39.000 0.505 0.000 1.208 366 F HN 0.340 nan 8.300 nan 0.000 0.453 367 W N 5.269 126.669 121.300 0.166 0.000 2.702 367 W HA 0.695 5.358 4.660 0.006 0.000 0.331 367 W C -1.461 175.091 176.519 0.055 0.000 1.049 367 W CA -1.080 56.279 57.345 0.024 0.000 1.230 367 W CB 1.521 30.991 29.460 0.016 0.000 1.408 367 W HN 0.206 nan 8.180 nan 0.000 0.492 368 L N 3.053 124.398 121.223 0.203 0.000 2.376 368 L HA 0.806 5.149 4.340 0.005 0.000 0.275 368 L C -0.553 176.412 176.870 0.157 0.000 0.987 368 L CA -0.087 54.850 54.840 0.160 0.000 0.828 368 L CB 1.359 43.483 42.059 0.108 0.000 1.249 368 L HN 0.294 nan 8.230 nan 0.000 0.409 369 S N 3.003 118.800 115.700 0.161 0.000 2.667 369 S HA 1.034 5.508 4.470 0.005 0.000 0.292 369 S C -1.029 173.653 174.600 0.136 0.000 1.126 369 S CA -0.308 57.980 58.200 0.146 0.000 0.881 369 S CB 1.925 65.197 63.200 0.120 0.000 1.132 369 S HN 1.026 nan 8.310 nan 0.000 0.492 370 A N 0.089 122.990 122.820 0.134 0.000 2.594 370 A HA 0.921 5.244 4.320 0.005 0.000 0.296 370 A C -0.482 177.182 177.584 0.133 0.000 1.061 370 A CA -0.249 51.872 52.037 0.140 0.000 0.689 370 A CB 1.368 20.458 19.000 0.149 0.000 1.280 370 A HN 1.361 nan 8.150 nan 0.000 0.406 371 G N -0.867 108.022 108.800 0.148 0.000 2.576 371 G HA2 0.791 4.754 3.960 0.005 0.000 0.290 371 G HA3 0.791 4.754 3.960 0.005 0.000 0.290 371 G C -0.969 174.046 174.900 0.191 0.000 1.442 371 G CA 0.346 45.529 45.100 0.138 0.000 0.792 371 G HN 1.706 nan 8.290 nan 0.000 0.491 372 T N -1.329 113.326 114.554 0.167 0.000 2.894 372 T HA 0.740 5.093 4.350 0.005 0.000 0.309 372 T C -1.213 173.522 174.700 0.059 0.000 1.208 372 T CA -0.260 61.931 62.100 0.152 0.000 1.016 372 T CB 2.033 71.132 68.868 0.385 0.000 1.192 372 T HN 0.689 nan 8.240 nan 0.000 0.491 373 T N 3.441 117.961 114.554 -0.056 0.000 2.841 373 T HA 0.510 4.863 4.350 0.005 0.000 0.285 373 T C -1.863 172.733 174.700 -0.172 0.000 0.991 373 T CA -0.395 61.657 62.100 -0.081 0.000 0.966 373 T CB 0.868 69.665 68.868 -0.119 0.000 0.962 373 T HN 0.546 nan 8.240 nan 0.000 0.438 374 Y N 2.654 122.720 120.300 -0.389 0.000 2.335 374 Y HA 0.640 5.193 4.550 0.005 0.000 0.338 374 Y C -0.530 174.977 175.900 -0.655 0.000 0.977 374 Y CA -1.461 56.176 58.100 -0.771 0.000 1.114 374 Y CB 0.929 38.811 38.460 -0.964 0.000 1.182 374 Y HN 0.741 nan 8.280 nan 0.000 0.463 375 A N 6.492 128.524 122.820 -1.315 0.000 2.256 375 A HA 0.389 4.712 4.320 0.005 0.000 0.317 375 A C -0.175 176.721 177.584 -1.146 0.000 1.318 375 A CA -0.547 50.950 52.037 -0.898 0.000 0.894 375 A CB -0.373 18.313 19.000 -0.523 0.000 1.165 375 A HN 0.903 nan 8.150 nan 0.000 0.525 376 F N 1.807 121.413 119.950 -0.574 0.000 2.171 376 F HA -0.144 4.386 4.527 0.005 0.000 0.300 376 F C 1.581 177.246 175.800 -0.225 0.000 1.090 376 F CA 2.114 59.922 58.000 -0.320 0.000 1.293 376 F CB -0.167 38.812 39.000 -0.034 0.000 1.013 376 F HN 0.796 nan 8.300 nan 0.000 0.486 377 N N -1.408 117.273 118.700 -0.033 0.000 2.783 377 N HA 0.186 4.930 4.740 0.005 0.000 0.199 377 N C -0.107 175.341 175.510 -0.103 0.000 1.727 377 N CA -0.556 52.461 53.050 -0.055 0.000 1.244 377 N CB 0.266 38.757 38.487 0.008 0.000 2.281 377 N HN -0.208 nan 8.380 nan 0.000 0.554 378 K N -0.928 119.419 120.400 -0.089 0.000 2.483 378 K HA 0.401 4.724 4.320 0.005 0.000 0.206 378 K C -0.729 175.783 176.600 -0.147 0.000 1.086 378 K CA -0.027 56.191 56.287 -0.114 0.000 1.052 378 K CB 0.921 33.364 32.500 -0.095 0.000 0.904 378 K HN 0.339 nan 8.250 nan 0.000 0.557 379 D N -0.034 120.257 120.400 -0.182 0.000 2.502 379 D HA 0.137 4.780 4.640 0.005 0.000 0.232 379 D C -0.140 175.932 176.300 -0.380 0.000 1.137 379 D CA 0.132 53.909 54.000 -0.372 0.000 0.827 379 D CB 1.226 41.696 40.800 -0.549 0.000 1.141 379 D HN 0.098 nan 8.370 nan 0.000 0.517 380 A N 1.208 123.978 122.820 -0.084 0.000 2.371 380 A HA 0.667 4.990 4.320 0.005 0.000 0.311 380 A C -0.348 177.389 177.584 0.255 0.000 1.068 380 A CA -0.459 51.670 52.037 0.154 0.000 0.744 380 A CB 1.663 20.876 19.000 0.355 0.000 1.239 380 A HN 0.016 nan 8.150 nan 0.000 0.435 381 S N 0.451 116.297 115.700 0.245 0.000 2.547 381 S HA 0.690 5.163 4.470 0.005 0.000 0.270 381 S C -1.438 173.334 174.600 0.288 0.000 1.150 381 S CA -0.578 57.719 58.200 0.162 0.000 0.850 381 S CB 1.264 64.429 63.200 -0.058 0.000 1.118 381 S HN 1.912 nan 8.310 nan 0.000 0.461 382 V N 1.612 121.672 119.914 0.244 0.000 2.604 382 V HA 0.634 4.757 4.120 0.005 0.000 0.305 382 V C -1.666 174.505 176.094 0.129 0.000 1.043 382 V CA -0.471 62.004 62.300 0.291 0.000 0.888 382 V CB 1.752 33.813 31.823 0.396 0.000 0.995 382 V HN 1.032 nan 8.190 nan 0.000 0.429 383 D N 4.758 125.226 120.400 0.113 0.000 2.278 383 D HA 0.547 5.190 4.640 0.005 0.000 0.245 383 D C -0.852 175.477 176.300 0.049 0.000 1.052 383 D CA -0.022 54.010 54.000 0.053 0.000 0.834 383 D CB 2.237 43.045 40.800 0.013 0.000 1.194 383 D HN 0.357 nan 8.370 nan 0.000 0.481 384 V N 1.174 121.122 119.914 0.057 0.000 2.487 384 V HA 0.785 4.908 4.120 0.005 0.000 0.298 384 V C 0.420 176.530 176.094 0.026 0.000 1.028 384 V CA -0.640 61.684 62.300 0.039 0.000 0.860 384 V CB 1.999 33.924 31.823 0.170 0.000 0.991 384 V HN 0.652 nan 8.190 nan 0.000 0.427 385 G N 3.044 111.806 108.800 -0.063 0.000 2.638 385 G HA2 0.710 4.673 3.960 0.005 0.000 0.302 385 G HA3 0.710 4.673 3.960 0.005 0.000 0.302 385 G C -1.726 173.200 174.900 0.042 0.000 1.365 385 G CA -0.534 44.561 45.100 -0.009 0.000 0.987 385 G HN 0.550 nan 8.290 nan 0.000 0.495 386 V N 0.290 120.289 119.914 0.141 0.000 2.876 386 V HA 0.847 4.970 4.120 0.005 0.000 0.312 386 V C -0.235 175.991 176.094 0.219 0.000 1.085 386 V CA -0.790 61.658 62.300 0.247 0.000 0.945 386 V CB 2.062 34.084 31.823 0.331 0.000 1.017 386 V HN 0.877 nan 8.190 nan 0.000 0.428 387 S N 2.443 118.285 115.700 0.236 0.000 2.546 387 S HA 0.650 5.123 4.470 0.005 0.000 0.272 387 S C -2.007 172.571 174.600 -0.038 0.000 1.140 387 S CA -0.433 57.840 58.200 0.122 0.000 0.920 387 S CB 1.314 64.565 63.200 0.085 0.000 1.083 387 S HN 0.739 nan 8.310 nan 0.000 0.476 388 Y N 5.453 125.510 120.300 -0.405 0.000 2.335 388 Y HA 0.728 5.281 4.550 0.004 0.000 0.338 388 Y C -0.792 174.714 175.900 -0.656 0.000 0.977 388 Y CA -0.767 56.760 58.100 -0.955 0.000 1.114 388 Y CB 1.108 38.727 38.460 -1.402 0.000 1.182 388 Y HN 0.654 nan 8.280 nan 0.000 0.463 389 M N 7.174 125.981 119.600 -1.323 0.000 2.393 389 M HA 0.388 4.871 4.480 0.005 0.000 0.316 389 M C -1.370 174.297 176.300 -1.055 0.000 1.087 389 M CA -0.647 54.011 55.300 -1.070 0.000 0.937 389 M CB 2.231 34.232 32.600 -0.998 0.000 1.668 389 M HN 0.817 nan 8.290 nan 0.000 0.438 390 H N 0.128 118.789 119.070 -0.682 0.000 2.689 390 H HA 0.739 5.298 4.556 0.005 0.000 0.346 390 H C -0.496 174.747 175.328 -0.141 0.000 1.037 390 H CA -1.312 54.485 56.048 -0.418 0.000 1.234 390 H CB 1.250 30.846 29.762 -0.277 0.000 1.572 390 H HN 0.816 nan 8.280 nan 0.000 0.524 391 G N 1.568 110.357 108.800 -0.019 0.000 2.547 391 G HA2 0.218 4.181 3.960 0.005 0.000 0.291 391 G HA3 0.218 4.181 3.960 0.005 0.000 0.291 391 G C -0.597 174.287 174.900 -0.027 0.000 1.211 391 G CA -0.687 44.409 45.100 -0.008 0.000 0.950 391 G HN 0.665 nan 8.290 nan 0.000 0.504 392 Q N -0.220 119.585 119.800 0.009 0.000 2.256 392 Q HA 0.426 4.770 4.340 0.005 0.000 0.254 392 Q C -0.070 175.931 176.000 0.001 0.000 0.916 392 Q CA -0.212 55.593 55.803 0.004 0.000 0.932 392 Q CB 0.973 29.742 28.738 0.052 0.000 1.207 392 Q HN 0.311 nan 8.270 nan 0.000 0.426 393 S N 3.190 118.888 115.700 -0.004 0.000 2.481 393 S HA 0.363 4.837 4.470 0.005 0.000 0.282 393 S C -0.386 174.227 174.600 0.022 0.000 1.243 393 S CA -0.352 57.853 58.200 0.010 0.000 1.078 393 S CB -0.297 62.909 63.200 0.010 0.000 0.916 393 S HN 0.534 nan 8.310 nan 0.000 0.495 394 V N 1.637 121.569 119.914 0.029 0.000 2.864 394 V HA 0.635 4.759 4.120 0.005 0.000 0.314 394 V C -0.633 175.497 176.094 0.059 0.000 1.073 394 V CA -1.306 61.017 62.300 0.038 0.000 0.956 394 V CB 1.578 33.418 31.823 0.029 0.000 1.023 394 V HN 0.636 nan 8.190 nan 0.000 0.435 395 K N 2.914 123.353 120.400 0.064 0.000 2.211 395 K HA 0.686 5.009 4.320 0.005 0.000 0.275 395 K C -1.348 175.316 176.600 0.106 0.000 1.024 395 K CA -0.383 55.958 56.287 0.089 0.000 0.887 395 K CB 1.549 34.090 32.500 0.068 0.000 1.084 395 K HN 0.573 nan 8.250 nan 0.000 0.463 396 I N 2.323 122.997 120.570 0.174 0.000 2.493 396 I HA 0.185 4.358 4.170 0.005 0.000 0.298 396 I C -0.432 175.848 176.117 0.270 0.000 0.998 396 I CA -0.565 60.855 61.300 0.201 0.000 1.137 396 I CB 1.533 39.652 38.000 0.199 0.000 1.310 396 I HN 0.440 nan 8.210 nan 0.000 0.445 397 N N 3.760 122.578 118.700 0.196 0.000 2.841 397 N HA 0.253 4.996 4.740 0.005 0.000 0.257 397 N C -0.958 174.662 175.510 0.183 0.000 1.396 397 N CA -0.480 52.667 53.050 0.161 0.000 0.823 397 N CB 0.824 39.358 38.487 0.079 0.000 1.162 397 N HN 0.560 nan 8.380 nan 0.000 0.503 398 E N 0.549 120.944 120.200 0.325 0.000 2.191 398 E HA 0.569 4.922 4.350 0.005 0.000 0.278 398 E C 0.913 177.699 176.600 0.311 0.000 0.972 398 E CA -0.516 56.061 56.400 0.295 0.000 0.804 398 E CB 0.928 30.817 29.700 0.314 0.000 1.110 398 E HN 0.493 nan 8.360 nan 0.000 0.394 399 G N 4.933 113.845 108.800 0.188 0.000 2.594 399 G HA2 -0.277 3.686 3.960 0.005 0.000 0.297 399 G HA3 -0.277 3.686 3.960 0.005 0.000 0.297 399 G C -1.429 173.469 174.900 -0.004 0.000 1.273 399 G CA 0.093 45.271 45.100 0.131 0.000 0.974 399 G HN 0.667 nan 8.290 nan 0.000 0.552 400 P HA 0.220 nan 4.420 nan 0.000 0.257 400 P C -0.258 176.715 177.300 -0.545 0.000 1.281 400 P CA 0.519 63.384 63.100 -0.392 0.000 0.826 400 P CB -0.009 31.401 31.700 -0.484 0.000 1.237 401 Y N 0.085 120.291 120.300 -0.156 0.000 2.519 401 Y HA 0.552 5.106 4.550 0.006 0.000 0.324 401 Y C 0.947 176.583 175.900 -0.440 0.000 1.214 401 Y CA -0.643 57.212 58.100 -0.408 0.000 1.260 401 Y CB 1.053 39.066 38.460 -0.744 0.000 1.311 401 Y HN -0.220 nan 8.280 nan 0.000 0.505 402 Q N 1.427 120.941 119.800 -0.477 0.000 2.309 402 Q HA 0.396 4.739 4.340 0.005 0.000 0.254 402 Q C -1.820 173.976 176.000 -0.340 0.000 0.938 402 Q CA -0.376 55.266 55.803 -0.267 0.000 0.789 402 Q CB 1.460 30.126 28.738 -0.120 0.000 1.313 402 Q HN 0.508 nan 8.270 nan 0.000 0.438 403 F N 0.203 120.202 119.950 0.082 0.000 2.585 403 F HA 0.613 5.143 4.527 0.005 0.000 0.350 403 F C 0.224 176.061 175.800 0.061 0.000 1.074 403 F CA -1.162 56.884 58.000 0.077 0.000 1.032 403 F CB 1.112 40.165 39.000 0.089 0.000 1.330 403 F HN 0.298 nan 8.300 nan 0.000 0.495 404 E N 0.035 120.410 120.200 0.292 0.000 2.260 404 E HA 0.435 4.788 4.350 0.005 0.000 0.266 404 E C -1.637 175.048 176.600 0.141 0.000 0.887 404 E CA -0.374 56.125 56.400 0.165 0.000 0.777 404 E CB 1.668 31.438 29.700 0.116 0.000 1.205 404 E HN 0.504 nan 8.360 nan 0.000 0.414 405 S N 3.783 119.539 115.700 0.094 0.000 2.498 405 S HA 0.425 4.898 4.470 0.005 0.000 0.317 405 S C -1.246 173.369 174.600 0.025 0.000 1.090 405 S CA -0.711 57.519 58.200 0.051 0.000 1.089 405 S CB 0.652 63.864 63.200 0.021 0.000 0.997 405 S HN 0.529 nan 8.310 nan 0.000 0.470 406 E N 2.805 123.014 120.200 0.015 0.000 2.288 406 E HA 0.832 5.185 4.350 0.005 0.000 0.268 406 E C -0.225 176.366 176.600 -0.016 0.000 0.885 406 E CA -1.095 55.307 56.400 0.003 0.000 0.767 406 E CB 1.610 31.319 29.700 0.014 0.000 1.220 406 E HN 0.606 nan 8.360 nan 0.000 0.427 407 G N 1.308 110.091 108.800 -0.029 0.000 2.759 407 G HA2 0.547 4.510 3.960 0.005 0.000 0.297 407 G HA3 0.547 4.510 3.960 0.005 0.000 0.297 407 G C -1.536 173.320 174.900 -0.072 0.000 1.434 407 G CA -1.005 44.063 45.100 -0.054 0.000 0.980 407 G HN 0.709 nan 8.290 nan 0.000 0.531 408 K N -0.379 119.969 120.400 -0.086 0.000 2.466 408 K HA 0.943 5.266 4.320 0.005 0.000 0.260 408 K C -0.819 175.654 176.600 -0.212 0.000 1.011 408 K CA -0.984 55.205 56.287 -0.163 0.000 0.871 408 K CB 2.572 35.071 32.500 -0.002 0.000 1.404 408 K HN 1.429 nan 8.250 nan 0.000 0.450 409 A N 0.322 122.912 122.820 -0.383 0.000 2.605 409 A HA 0.598 4.921 4.320 0.005 0.000 0.294 409 A C -2.373 174.983 177.584 -0.380 0.000 1.062 409 A CA -0.872 50.989 52.037 -0.294 0.000 0.682 409 A CB 0.806 19.614 19.000 -0.319 0.000 1.278 409 A HN 0.660 nan 8.150 nan 0.000 0.410 410 W N 1.143 122.384 121.300 -0.098 0.000 2.632 410 W HA 0.703 5.365 4.660 0.005 0.000 0.328 410 W C -0.541 175.914 176.519 -0.107 0.000 1.044 410 W CA -0.382 56.946 57.345 -0.028 0.000 1.225 410 W CB 1.892 31.368 29.460 0.027 0.000 1.396 410 W HN 0.561 nan 8.180 nan 0.000 0.499 411 L N 3.783 125.128 121.223 0.203 0.000 2.381 411 L HA 0.648 4.991 4.340 0.005 0.000 0.268 411 L C -1.194 175.834 176.870 0.264 0.000 0.997 411 L CA -1.171 53.734 54.840 0.108 0.000 0.818 411 L CB 1.940 43.997 42.059 -0.004 0.000 1.310 411 L HN 0.321 nan 8.230 nan 0.000 0.416 412 F N 1.103 121.094 119.950 0.068 0.000 2.574 412 F HA 0.802 5.332 4.527 0.005 0.000 0.313 412 F C -0.471 175.384 175.800 0.091 0.000 1.130 412 F CA -0.325 57.736 58.000 0.102 0.000 0.936 412 F CB 2.148 41.219 39.000 0.119 0.000 1.219 412 F HN 0.394 nan 8.300 nan 0.000 0.445 413 G N 2.432 110.708 108.800 -0.872 0.000 2.659 413 G HA2 0.616 4.579 3.960 0.005 0.000 0.296 413 G HA3 0.616 4.579 3.960 0.005 0.000 0.296 413 G C -1.862 172.659 174.900 -0.632 0.000 1.369 413 G CA -0.910 43.828 45.100 -0.604 0.000 0.937 413 G HN 0.674 nan 8.290 nan 0.000 0.485 414 T N 1.351 115.748 114.554 -0.263 0.000 2.916 414 T HA 0.530 4.883 4.350 0.005 0.000 0.298 414 T C -0.753 173.986 174.700 0.065 0.000 1.031 414 T CA -0.698 61.361 62.100 -0.068 0.000 0.993 414 T CB 1.597 70.501 68.868 0.060 0.000 1.045 414 T HN 0.450 nan 8.240 nan 0.000 0.454 415 N N 1.365 120.123 118.700 0.096 0.000 2.225 415 N HA 0.521 5.264 4.740 0.005 0.000 0.298 415 N C -1.767 173.879 175.510 0.225 0.000 1.076 415 N CA -0.480 52.652 53.050 0.137 0.000 0.792 415 N CB 2.547 41.078 38.487 0.073 0.000 1.498 415 N HN 0.464 nan 8.380 nan 0.000 0.474 416 F N 2.064 122.075 119.950 0.102 0.000 2.443 416 F HA 0.478 5.008 4.527 0.005 0.000 0.335 416 F C -0.835 175.056 175.800 0.152 0.000 1.104 416 F CA -0.624 57.466 58.000 0.150 0.000 1.013 416 F CB 0.706 39.804 39.000 0.163 0.000 1.136 416 F HN 0.372 nan 8.300 nan 0.000 0.470 417 N N 4.802 123.152 118.700 -0.584 0.000 2.284 417 N HA 0.463 5.206 4.740 0.005 0.000 0.300 417 N C -2.098 173.043 175.510 -0.615 0.000 1.047 417 N CA -0.663 52.097 53.050 -0.483 0.000 0.821 417 N CB 2.017 40.396 38.487 -0.180 0.000 1.337 417 N HN 0.631 nan 8.380 nan 0.000 0.482 418 Y N 0.841 120.886 120.300 -0.425 0.000 2.544 418 Y HA 0.660 5.213 4.550 0.005 0.000 0.342 418 Y C -1.656 174.224 175.900 -0.034 0.000 1.062 418 Y CA -0.849 57.093 58.100 -0.263 0.000 1.023 418 Y CB 1.730 40.025 38.460 -0.274 0.000 1.308 418 Y HN 0.605 nan 8.280 nan 0.000 0.457 419 A N 5.197 127.658 122.820 -0.598 0.000 2.343 419 A HA 0.679 5.002 4.320 0.005 0.000 0.308 419 A C -1.415 176.041 177.584 -0.214 0.000 1.092 419 A CA -0.557 51.377 52.037 -0.171 0.000 0.751 419 A CB 0.327 19.243 19.000 -0.140 0.000 1.203 419 A HN 0.675 nan 8.150 nan 0.000 0.452 420 F N 0.000 119.983 119.950 0.056 0.000 2.286 420 F HA 0.000 4.530 4.527 0.005 0.000 0.279 420 F CA 0.000 58.090 58.000 0.150 0.000 1.383 420 F CB 0.000 39.120 39.000 0.200 0.000 1.145 420 F HN 0.000 nan 8.300 nan 0.000 0.574