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 2ewo_1_A DATA FIRST_RESID 2 DATA SEQUENCE AKRIKNTTPK QDGFRXPGEF EKQKQIWXLW PWRNDNWRLG AKPAQKAFLE DATA SEQUENCE VAEAISEFEP VSLCVPPLQY ENALARVSEL GSHNIRIIEX TNDDAWIRDC DATA SEQUENCE GPTFLVNDKG DLRAVDWEFN AWGGLVDGLY FPWDQDALVA RKVCEIEGVD DATA SEQUENCE SYKTKDFVLE GGSIHVDGEG TVLVTEXCLL HPSRNPHLTK EDIEDKLKDY DATA SEQUENCE LNCVKVLWVK DGIDPYETNG HIDDVACFIR PGEVACIYTD DKEHPFYQEA DATA SEQUENCE KAAYDFLSQQ TDAKGRPLKV HKXCVTKEPC YLQEAATIDY VXXXXXXXEG DATA SEQUENCE EXAIASYLNF LIVNGGIILP QYGDENDQLA KQQVQEXFPD RKVVGVRTEE DATA SEQUENCE IAYGGGNIHC ITQQQPATL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.545 177.584 -0.065 0.000 1.274 2 A CA 0.000 52.013 52.037 -0.041 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 K N -0.014 120.337 120.400 -0.080 0.000 2.632 3 K HA 0.789 5.110 4.320 0.001 0.000 0.267 3 K C -0.351 176.161 176.600 -0.146 0.000 1.028 3 K CA -0.890 55.338 56.287 -0.099 0.000 1.045 3 K CB 0.929 33.376 32.500 -0.089 0.000 1.400 3 K HN 0.179 nan 8.250 nan 0.000 0.522 4 R N 0.851 121.257 120.500 -0.157 0.000 2.473 4 R HA 0.279 4.619 4.340 0.001 0.000 0.303 4 R C -0.873 175.284 176.300 -0.238 0.000 1.002 4 R CA -0.873 55.101 56.100 -0.210 0.000 0.884 4 R CB 1.084 31.289 30.300 -0.158 0.000 1.173 4 R HN 0.695 nan 8.270 nan 0.000 0.464 5 I N 3.360 123.698 120.570 -0.386 0.000 2.556 5 I HA -0.011 4.160 4.170 0.001 0.000 0.284 5 I C 0.764 176.729 176.117 -0.253 0.000 1.114 5 I CA 0.569 61.647 61.300 -0.370 0.000 1.418 5 I CB 0.486 38.102 38.000 -0.640 0.000 1.394 5 I HN 0.643 nan 8.210 nan 0.000 0.552 6 K N 3.698 124.030 120.400 -0.112 0.000 2.521 6 K HA 0.308 4.628 4.320 0.001 0.000 0.213 6 K C 0.324 176.937 176.600 0.022 0.000 1.223 6 K CA -0.171 56.097 56.287 -0.032 0.000 1.013 6 K CB 0.157 32.634 32.500 -0.038 0.000 1.017 6 K HN 0.482 nan 8.250 nan 0.000 0.591 7 N N 1.818 120.529 118.700 0.019 0.000 2.236 7 N HA 0.046 4.786 4.740 0.001 0.000 0.196 7 N C -0.434 175.108 175.510 0.053 0.000 1.114 7 N CA 0.693 53.763 53.050 0.034 0.000 0.859 7 N CB 1.257 39.754 38.487 0.017 0.000 0.982 7 N HN 0.428 nan 8.380 nan 0.000 0.493 8 T N -3.689 110.919 114.554 0.090 0.000 2.841 8 T HA 0.360 4.710 4.350 0.001 0.000 0.296 8 T C -0.401 174.393 174.700 0.157 0.000 1.166 8 T CA -0.636 61.521 62.100 0.095 0.000 1.007 8 T CB 2.592 71.514 68.868 0.090 0.000 1.253 8 T HN -0.221 nan 8.240 nan 0.000 0.511 9 T N 0.634 115.191 114.554 0.005 0.000 2.918 9 T HA 0.541 4.892 4.350 0.001 0.000 0.286 9 T C -1.907 172.605 174.700 -0.314 0.000 1.026 9 T CA -2.145 59.826 62.100 -0.214 0.000 1.031 9 T CB 1.034 69.639 68.868 -0.438 0.000 1.046 9 T HN 0.351 nan 8.240 nan 0.000 0.479 10 P HA -0.149 nan 4.420 nan 0.000 0.218 10 P C 1.375 178.600 177.300 -0.125 0.000 1.152 10 P CA 1.202 64.013 63.100 -0.483 0.000 0.857 10 P CB 0.175 31.548 31.700 -0.545 0.000 0.787 11 K N -0.040 120.255 120.400 -0.175 0.000 2.026 11 K HA -0.227 4.093 4.320 0.001 0.000 0.208 11 K C 2.016 178.598 176.600 -0.031 0.000 1.048 11 K CA 1.721 57.954 56.287 -0.089 0.000 0.929 11 K CB -0.233 32.192 32.500 -0.126 0.000 0.713 11 K HN 0.170 nan 8.250 nan 0.000 0.439 12 Q N 0.244 120.021 119.800 -0.038 0.000 2.083 12 Q HA -0.115 4.225 4.340 0.001 0.000 0.198 12 Q C 1.413 177.454 176.000 0.069 0.000 0.969 12 Q CA 1.601 57.409 55.803 0.008 0.000 0.838 12 Q CB 0.002 28.741 28.738 0.000 0.000 0.900 12 Q HN 0.328 nan 8.270 nan 0.000 0.436 13 D N -0.029 120.442 120.400 0.119 0.000 2.371 13 D HA 0.051 4.691 4.640 0.001 0.000 0.221 13 D C 0.452 176.992 176.300 0.401 0.000 0.986 13 D CA 1.015 55.173 54.000 0.263 0.000 0.899 13 D CB -0.004 40.969 40.800 0.289 0.000 0.902 13 D HN 0.422 nan 8.370 nan 0.000 0.530 14 G N -0.064 108.885 108.800 0.248 0.000 2.291 14 G HA2 -0.244 3.716 3.960 0.001 0.000 0.271 14 G HA3 -0.244 3.716 3.960 0.001 0.000 0.271 14 G C -0.306 174.618 174.900 0.041 0.000 1.099 14 G CA -0.404 44.764 45.100 0.112 0.000 0.919 14 G HN 0.200 nan 8.290 nan 0.000 0.496 15 F N -0.666 119.272 119.950 -0.020 0.000 2.611 15 F HA 0.914 5.441 4.527 0.001 0.000 0.324 15 F C 0.686 176.465 175.800 -0.034 0.000 1.061 15 F CA -0.738 57.257 58.000 -0.008 0.000 0.954 15 F CB 1.979 40.989 39.000 0.016 0.000 1.301 15 F HN 0.534 nan 8.300 nan 0.000 0.482 19 G N 0.416 109.000 108.800 -0.360 0.000 2.353 19 G HA2 0.072 4.032 3.960 0.001 0.000 0.239 19 G HA3 0.072 4.032 3.960 0.001 0.000 0.239 19 G C 0.770 175.191 174.900 -0.798 0.000 1.295 19 G CA 0.375 44.956 45.100 -0.864 0.000 0.884 19 G HN 0.820 nan 8.290 nan 0.000 0.537 20 E N 1.270 121.132 120.200 -0.563 0.000 2.187 20 E HA -0.260 4.091 4.350 0.001 0.000 0.199 20 E C 1.912 178.420 176.600 -0.153 0.000 1.004 20 E CA 1.890 58.168 56.400 -0.203 0.000 0.813 20 E CB -0.169 29.535 29.700 0.007 0.000 0.736 20 E HN 0.722 nan 8.360 nan 0.000 0.468 21 F N 0.664 120.672 119.950 0.098 0.000 2.325 21 F HA 0.174 4.702 4.527 0.001 0.000 0.299 21 F C 0.897 176.737 175.800 0.067 0.000 1.090 21 F CA 0.035 58.087 58.000 0.086 0.000 1.392 21 F CB -0.848 38.262 39.000 0.183 0.000 1.053 21 F HN -0.208 nan 8.300 nan 0.000 0.521 22 E N 1.960 122.228 120.200 0.114 0.000 2.468 22 E HA -0.092 4.258 4.350 0.001 0.000 0.263 22 E C 0.087 176.739 176.600 0.086 0.000 1.192 22 E CA -0.166 56.319 56.400 0.142 0.000 1.016 22 E CB 0.339 30.056 29.700 0.028 0.000 0.980 22 E HN 0.204 nan 8.360 nan 0.000 0.467 23 K N 1.527 121.973 120.400 0.076 0.000 2.448 23 K HA -0.081 4.240 4.320 0.001 0.000 0.278 23 K C -0.473 176.141 176.600 0.023 0.000 1.009 23 K CA 0.381 56.698 56.287 0.051 0.000 0.995 23 K CB 0.315 32.842 32.500 0.045 0.000 0.917 23 K HN 0.404 nan 8.250 nan 0.000 0.481 24 Q N 2.853 122.662 119.800 0.015 0.000 2.359 24 Q HA 0.184 4.524 4.340 0.001 0.000 0.274 24 Q C -0.179 175.809 176.000 -0.020 0.000 1.074 24 Q CA -1.003 54.795 55.803 -0.010 0.000 0.810 24 Q CB 1.745 30.479 28.738 -0.006 0.000 1.342 24 Q HN 0.613 nan 8.270 nan 0.000 0.427 25 K N 1.124 121.497 120.400 -0.046 0.000 2.103 25 K HA -0.117 4.203 4.320 0.001 0.000 0.204 25 K C 0.189 176.741 176.600 -0.079 0.000 1.052 25 K CA 2.133 58.387 56.287 -0.055 0.000 0.945 25 K CB 0.405 32.869 32.500 -0.061 0.000 0.722 25 K HN 0.804 nan 8.250 nan 0.000 0.443 26 Q N -1.383 118.357 119.800 -0.100 0.000 2.894 26 Q HA 0.374 4.715 4.340 0.001 0.000 0.328 26 Q C -1.266 174.656 176.000 -0.130 0.000 0.807 26 Q CA -0.978 54.736 55.803 -0.148 0.000 0.831 26 Q CB 0.953 29.526 28.738 -0.275 0.000 1.389 26 Q HN 0.030 nan 8.270 nan 0.000 0.489 27 I N 0.235 120.696 120.570 -0.181 0.000 2.582 27 I HA 0.513 4.683 4.170 0.001 0.000 0.292 27 I C -1.293 174.736 176.117 -0.147 0.000 1.066 27 I CA -0.592 60.669 61.300 -0.065 0.000 1.053 27 I CB 1.495 39.503 38.000 0.014 0.000 1.241 27 I HN 0.581 nan 8.210 nan 0.000 0.421 31 W N 3.650 124.915 121.300 -0.058 0.000 3.036 31 W HA 0.380 5.041 4.660 0.001 0.000 0.337 31 W C -2.883 173.449 176.519 -0.312 0.000 1.055 31 W CA -1.314 55.877 57.345 -0.255 0.000 1.248 31 W CB 2.170 31.575 29.460 -0.091 0.000 1.335 31 W HN 0.057 nan 8.180 nan 0.000 0.446 32 P HA -0.027 nan 4.420 nan 0.000 0.268 32 P C 0.254 177.282 177.300 -0.453 0.000 1.204 32 P CA 0.820 63.312 63.100 -1.014 0.000 0.768 32 P CB 0.889 31.343 31.700 -2.075 0.000 0.842 33 W N 4.144 125.338 121.300 -0.177 0.000 4.423 33 W HA 0.085 4.746 4.660 0.001 0.000 0.172 33 W C 0.033 176.647 176.519 0.158 0.000 1.081 33 W CA -0.251 57.104 57.345 0.017 0.000 1.641 33 W CB -0.708 28.814 29.460 0.104 0.000 0.580 33 W HN 0.184 nan 8.180 nan 0.000 0.989 34 R N 3.335 123.265 120.500 -0.949 0.000 2.522 34 R HA 0.117 4.457 4.340 0.001 0.000 0.284 34 R C 0.316 176.551 176.300 -0.109 0.000 1.032 34 R CA 0.476 56.134 56.100 -0.738 0.000 1.049 34 R CB 0.289 29.929 30.300 -1.099 0.000 0.956 34 R HN -0.147 nan 8.270 nan 0.000 0.422 35 N N 2.375 121.065 118.700 -0.017 0.000 2.512 35 N HA -0.097 4.643 4.740 0.001 0.000 0.183 35 N C -0.045 175.480 175.510 0.024 0.000 1.073 35 N CA 0.983 54.067 53.050 0.057 0.000 0.911 35 N CB 0.009 38.542 38.487 0.078 0.000 0.964 35 N HN 0.672 nan 8.380 nan 0.000 0.447 36 D N -0.451 119.935 120.400 -0.024 0.000 2.219 36 D HA -0.079 4.561 4.640 0.001 0.000 0.205 36 D C 1.392 177.669 176.300 -0.038 0.000 0.970 36 D CA 0.881 54.877 54.000 -0.006 0.000 0.851 36 D CB 0.084 40.885 40.800 0.001 0.000 0.943 36 D HN 0.431 nan 8.370 nan 0.000 0.488 37 N N -1.486 117.141 118.700 -0.121 0.000 2.474 37 N HA 0.002 4.743 4.740 0.001 0.000 0.224 37 N C -0.590 174.687 175.510 -0.389 0.000 1.092 37 N CA -0.187 52.678 53.050 -0.307 0.000 0.844 37 N CB 0.541 38.739 38.487 -0.482 0.000 1.381 37 N HN -0.001 nan 8.380 nan 0.000 0.458 38 W N 3.769 125.078 121.300 0.014 0.000 2.391 38 W HA 0.419 5.080 4.660 0.001 0.000 0.311 38 W C 0.315 176.845 176.519 0.018 0.000 1.087 38 W CA -1.010 56.348 57.345 0.022 0.000 1.209 38 W CB 0.768 30.208 29.460 -0.034 0.000 1.273 38 W HN -0.031 nan 8.180 nan 0.000 0.482 39 R N 3.025 123.671 120.500 0.244 0.000 2.707 39 R HA 0.300 4.640 4.340 0.001 0.000 0.270 39 R C 0.126 176.510 176.300 0.141 0.000 1.083 39 R CA -0.716 55.469 56.100 0.142 0.000 1.182 39 R CB 0.318 30.667 30.300 0.082 0.000 1.084 39 R HN 0.570 nan 8.270 nan 0.000 0.528 40 L N 1.358 122.641 121.223 0.100 0.000 3.795 40 L HA -0.231 4.110 4.340 0.001 0.000 0.489 40 L C 1.083 178.010 176.870 0.095 0.000 1.259 40 L CA 1.621 56.514 54.840 0.088 0.000 0.765 40 L CB -2.373 39.734 42.059 0.080 0.000 1.519 40 L HN 1.285 nan 8.230 nan 0.000 0.842 41 G N -0.321 108.542 108.800 0.105 0.000 2.200 41 G HA2 -0.055 3.905 3.960 0.001 0.000 0.268 41 G HA3 -0.055 3.905 3.960 0.001 0.000 0.268 41 G C 1.227 176.191 174.900 0.106 0.000 0.986 41 G CA 1.388 46.556 45.100 0.112 0.000 0.677 41 G HN 2.377 nan 8.290 nan 0.000 0.532 42 A N -2.572 120.312 122.820 0.107 0.000 3.383 42 A HA -0.261 4.060 4.320 0.001 0.000 0.264 42 A C 2.004 179.537 177.584 -0.085 0.000 1.154 42 A CA 2.369 54.416 52.037 0.017 0.000 1.179 42 A CB -1.577 17.375 19.000 -0.080 0.000 1.133 42 A HN 0.916 nan 8.150 nan 0.000 0.933 43 K N -0.446 119.955 120.400 0.002 0.000 2.044 43 K HA -0.130 4.190 4.320 0.001 0.000 0.210 43 K C -0.463 176.120 176.600 -0.027 0.000 1.049 43 K CA 2.123 58.410 56.287 0.001 0.000 0.927 43 K CB -1.633 30.896 32.500 0.047 0.000 0.713 43 K HN 0.565 nan 8.250 nan 0.000 0.443 44 P HA -0.092 nan 4.420 nan 0.000 0.214 44 P C 1.355 178.644 177.300 -0.018 0.000 1.162 44 P CA 1.884 65.006 63.100 0.037 0.000 0.879 44 P CB -0.111 31.654 31.700 0.108 0.000 0.786 45 A N -0.466 122.312 122.820 -0.070 0.000 1.940 45 A HA -0.302 4.019 4.320 0.001 0.000 0.219 45 A C 2.264 179.618 177.584 -0.384 0.000 1.176 45 A CA 1.830 53.734 52.037 -0.221 0.000 0.631 45 A CB -1.432 17.226 19.000 -0.570 0.000 0.814 45 A HN 0.207 nan 8.150 nan 0.000 0.446 46 Q N -0.759 118.728 119.800 -0.521 0.000 2.050 46 Q HA -0.203 4.138 4.340 0.001 0.000 0.202 46 Q C 2.256 178.042 176.000 -0.357 0.000 0.980 46 Q CA 1.877 57.227 55.803 -0.755 0.000 0.840 46 Q CB -0.202 28.191 28.738 -0.575 0.000 0.898 46 Q HN 0.711 nan 8.270 nan 0.000 0.424 47 K N 0.181 120.504 120.400 -0.129 0.000 2.103 47 K HA -0.158 4.162 4.320 0.001 0.000 0.207 47 K C 1.951 178.553 176.600 0.003 0.000 1.048 47 K CA 1.131 57.412 56.287 -0.010 0.000 0.930 47 K CB -0.108 32.405 32.500 0.022 0.000 0.716 47 K HN 0.191 nan 8.250 nan 0.000 0.444 48 A N 0.228 123.045 122.820 -0.004 0.000 1.969 48 A HA -0.109 4.211 4.320 0.001 0.000 0.218 48 A C 1.819 179.405 177.584 0.004 0.000 1.169 48 A CA 1.058 53.106 52.037 0.018 0.000 0.635 48 A CB -0.548 18.479 19.000 0.045 0.000 0.810 48 A HN 0.322 nan 8.150 nan 0.000 0.445 49 F N -0.946 118.844 119.950 -0.266 0.000 2.234 49 F HA -0.013 4.515 4.527 0.001 0.000 0.296 49 F C 1.969 177.713 175.800 -0.093 0.000 1.089 49 F CA 1.022 58.870 58.000 -0.253 0.000 1.343 49 F CB -0.433 38.264 39.000 -0.505 0.000 1.040 49 F HN 0.228 nan 8.300 nan 0.000 0.498 50 L N 0.509 121.806 121.223 0.124 0.000 2.013 50 L HA -0.240 4.100 4.340 0.001 0.000 0.212 50 L C 2.133 179.065 176.870 0.104 0.000 1.073 50 L CA 1.954 56.903 54.840 0.181 0.000 0.753 50 L CB -0.766 41.398 42.059 0.175 0.000 0.890 50 L HN 0.178 nan 8.230 nan 0.000 0.432 51 E N -1.190 119.045 120.200 0.058 0.000 2.007 51 E HA -0.248 4.102 4.350 0.001 0.000 0.194 51 E C 2.192 178.806 176.600 0.023 0.000 0.999 51 E CA 1.478 57.901 56.400 0.037 0.000 0.811 51 E CB -0.761 28.953 29.700 0.023 0.000 0.762 51 E HN 0.377 nan 8.360 nan 0.000 0.450 52 V N 1.099 121.001 119.914 -0.020 0.000 2.636 52 V HA -0.312 3.808 4.120 0.001 0.000 0.258 52 V C 1.926 178.016 176.094 -0.007 0.000 1.092 52 V CA 2.100 64.372 62.300 -0.047 0.000 1.110 52 V CB -0.439 31.285 31.823 -0.166 0.000 0.685 52 V HN 0.373 nan 8.190 nan 0.000 0.481 53 A N -0.722 122.114 122.820 0.026 0.000 1.850 53 A HA -0.134 4.186 4.320 0.001 0.000 0.212 53 A C 2.211 179.831 177.584 0.060 0.000 1.208 53 A CA 1.250 53.322 52.037 0.059 0.000 0.609 53 A CB -0.710 18.359 19.000 0.114 0.000 0.860 53 A HN 0.629 nan 8.150 nan 0.000 0.448 54 E N 0.106 120.343 120.200 0.062 0.000 2.219 54 E HA -0.189 4.161 4.350 0.001 0.000 0.198 54 E C 1.955 178.591 176.600 0.060 0.000 0.998 54 E CA 1.030 57.463 56.400 0.055 0.000 0.818 54 E CB -0.202 29.528 29.700 0.049 0.000 0.741 54 E HN 0.545 nan 8.360 nan 0.000 0.477 55 A N 1.211 124.077 122.820 0.076 0.000 1.873 55 A HA -0.142 4.178 4.320 0.001 0.000 0.215 55 A C 2.061 179.776 177.584 0.218 0.000 1.186 55 A CA 1.235 53.348 52.037 0.126 0.000 0.616 55 A CB -0.407 18.661 19.000 0.114 0.000 0.823 55 A HN 0.333 nan 8.150 nan 0.000 0.442 56 I N 0.628 121.306 120.570 0.180 0.000 2.454 56 I HA -0.174 3.996 4.170 0.001 0.000 0.254 56 I C 2.366 178.600 176.117 0.195 0.000 1.156 56 I CA 1.442 62.884 61.300 0.237 0.000 1.433 56 I CB -1.895 36.171 38.000 0.110 0.000 1.082 56 I HN 0.194 nan 8.210 nan 0.000 0.432 57 S N 1.715 117.469 115.700 0.089 0.000 2.390 57 S HA -0.268 4.203 4.470 0.001 0.000 0.234 57 S C 1.673 176.268 174.600 -0.009 0.000 1.063 57 S CA 2.299 60.520 58.200 0.035 0.000 1.108 57 S CB -0.611 62.618 63.200 0.049 0.000 0.975 57 S HN 0.744 nan 8.310 nan 0.000 0.442 58 E N 0.000 120.110 120.200 -0.150 0.000 2.516 58 E HA -0.016 4.334 4.350 0.001 0.000 0.199 58 E C 0.885 177.127 176.600 -0.598 0.000 1.069 58 E CA 0.751 56.913 56.400 -0.396 0.000 0.876 58 E CB -0.266 29.075 29.700 -0.598 0.000 0.843 58 E HN 0.602 nan 8.360 nan 0.000 0.530 59 F N 0.934 120.893 119.950 0.016 0.000 2.667 59 F HA 0.303 4.830 4.527 0.001 0.000 0.288 59 F C 0.579 176.372 175.800 -0.011 0.000 1.086 59 F CA -0.142 57.861 58.000 0.004 0.000 1.297 59 F CB 0.640 39.640 39.000 0.000 0.000 1.059 59 F HN -0.013 nan 8.300 nan 0.000 0.624 60 E N -0.611 119.667 120.200 0.131 0.000 2.432 60 E HA 0.293 4.643 4.350 0.001 0.000 0.279 60 E C -3.073 173.506 176.600 -0.036 0.000 1.099 60 E CA -2.277 54.141 56.400 0.029 0.000 0.859 60 E CB 1.530 31.251 29.700 0.035 0.000 1.402 60 E HN -0.318 nan 8.360 nan 0.000 0.451 61 P HA 0.177 nan 4.420 nan 0.000 0.277 61 P C -0.507 176.697 177.300 -0.159 0.000 1.240 61 P CA -0.405 62.606 63.100 -0.149 0.000 0.798 61 P CB 1.078 32.672 31.700 -0.178 0.000 0.979 62 V N 1.486 121.303 119.914 -0.163 0.000 2.555 62 V HA 0.308 4.428 4.120 0.001 0.000 0.302 62 V C 0.411 176.358 176.094 -0.245 0.000 1.038 62 V CA -0.392 61.806 62.300 -0.170 0.000 0.887 62 V CB 1.724 33.505 31.823 -0.070 0.000 0.991 62 V HN 0.466 nan 8.190 nan 0.000 0.434 63 S N 4.463 119.945 115.700 -0.364 0.000 2.505 63 S HA 0.426 4.896 4.470 0.001 0.000 0.280 63 S C -0.493 174.045 174.600 -0.102 0.000 1.197 63 S CA -0.291 57.648 58.200 -0.435 0.000 1.138 63 S CB 0.410 62.842 63.200 -1.280 0.000 1.010 63 S HN 0.558 nan 8.310 nan 0.000 0.480 64 L N 4.549 125.758 121.223 -0.023 0.000 2.295 64 L HA 0.380 4.720 4.340 0.001 0.000 0.288 64 L C -0.667 176.261 176.870 0.096 0.000 1.079 64 L CA -0.165 54.724 54.840 0.082 0.000 0.830 64 L CB -0.370 41.713 42.059 0.039 0.000 1.200 64 L HN 0.579 nan 8.230 nan 0.000 0.438 65 C N 5.695 125.116 119.300 0.202 0.000 2.246 65 C HA 0.621 5.081 4.460 0.001 0.000 0.329 65 C C 0.291 175.371 174.990 0.151 0.000 1.221 65 C CA -1.135 57.999 59.018 0.193 0.000 1.697 65 C CB -0.334 27.564 27.740 0.264 0.000 2.312 65 C HN 0.653 nan 8.230 nan 0.000 0.509 66 V N 2.016 121.962 119.914 0.053 0.000 2.715 66 V HA 0.708 4.828 4.120 0.001 0.000 0.310 66 V C -2.908 173.199 176.094 0.023 0.000 1.054 66 V CA -2.612 59.682 62.300 -0.009 0.000 0.928 66 V CB 1.463 33.029 31.823 -0.428 0.000 1.007 66 V HN 0.553 nan 8.190 nan 0.000 0.437 67 P HA 0.214 nan 4.420 nan 0.000 0.267 67 P C -2.221 175.032 177.300 -0.078 0.000 1.201 67 P CA -0.767 62.272 63.100 -0.103 0.000 0.775 67 P CB 0.048 31.569 31.700 -0.299 0.000 0.854 68 P HA -0.137 nan 4.420 nan 0.000 0.218 68 P C 1.102 178.357 177.300 -0.075 0.000 1.146 68 P CA 1.374 64.414 63.100 -0.100 0.000 0.813 68 P CB -0.144 31.475 31.700 -0.135 0.000 0.778 69 L N -1.994 119.164 121.223 -0.107 0.000 2.240 69 L HA -0.079 4.262 4.340 0.001 0.000 0.211 69 L C 1.094 177.947 176.870 -0.029 0.000 1.106 69 L CA 1.171 55.964 54.840 -0.078 0.000 0.793 69 L CB -0.393 41.592 42.059 -0.123 0.000 0.927 69 L HN -0.093 nan 8.230 nan 0.000 0.446 70 Q N -2.099 117.678 119.800 -0.039 0.000 2.182 70 Q HA 0.085 4.425 4.340 0.001 0.000 0.270 70 Q C 0.584 176.476 176.000 -0.179 0.000 0.861 70 Q CA -0.083 55.691 55.803 -0.047 0.000 1.098 70 Q CB 0.184 28.952 28.738 0.050 0.000 1.188 70 Q HN 0.268 nan 8.270 nan 0.000 0.464 71 Y N 1.069 121.238 120.300 -0.217 0.000 2.163 71 Y HA -0.077 4.474 4.550 0.001 0.000 0.288 71 Y C 1.605 177.381 175.900 -0.206 0.000 1.112 71 Y CA 1.697 59.653 58.100 -0.240 0.000 1.104 71 Y CB 0.461 38.822 38.460 -0.166 0.000 1.016 71 Y HN 0.157 nan 8.280 nan 0.000 0.497 72 E N 0.340 120.612 120.200 0.119 0.000 2.136 72 E HA -0.336 4.014 4.350 0.001 0.000 0.202 72 E C 2.041 178.585 176.600 -0.093 0.000 1.019 72 E CA 1.625 58.044 56.400 0.032 0.000 0.819 72 E CB -0.438 29.291 29.700 0.050 0.000 0.739 72 E HN 0.589 nan 8.360 nan 0.000 0.458 73 N N 0.261 118.900 118.700 -0.103 0.000 2.039 73 N HA -0.191 4.550 4.740 0.001 0.000 0.193 73 N C 1.985 177.376 175.510 -0.198 0.000 1.044 73 N CA 1.254 54.246 53.050 -0.096 0.000 0.847 73 N CB -0.102 38.369 38.487 -0.027 0.000 1.030 73 N HN 0.144 nan 8.380 nan 0.000 0.422 74 A N 1.152 123.708 122.820 -0.441 0.000 1.978 74 A HA -0.149 4.171 4.320 0.001 0.000 0.220 74 A C 2.082 179.407 177.584 -0.431 0.000 1.170 74 A CA 1.051 52.694 52.037 -0.657 0.000 0.636 74 A CB -0.651 17.581 19.000 -1.280 0.000 0.810 74 A HN 0.449 nan 8.150 nan 0.000 0.448 75 L N -0.770 120.195 121.223 -0.430 0.000 2.156 75 L HA 0.141 4.481 4.340 0.001 0.000 0.208 75 L C 2.482 179.252 176.870 -0.167 0.000 1.095 75 L CA 1.892 56.539 54.840 -0.322 0.000 0.770 75 L CB -0.693 41.146 42.059 -0.366 0.000 0.914 75 L HN 0.291 nan 8.230 nan 0.000 0.439 76 A N -0.662 122.080 122.820 -0.129 0.000 2.016 76 A HA -0.078 4.242 4.320 0.001 0.000 0.217 76 A C 2.363 179.923 177.584 -0.040 0.000 1.162 76 A CA 1.079 53.078 52.037 -0.063 0.000 0.662 76 A CB -0.372 18.605 19.000 -0.039 0.000 0.812 76 A HN 0.481 nan 8.150 nan 0.000 0.450 77 R N -0.989 119.485 120.500 -0.043 0.000 2.173 77 R HA 0.067 4.407 4.340 0.001 0.000 0.208 77 R C 1.616 177.919 176.300 0.005 0.000 1.035 77 R CA 0.996 57.101 56.100 0.008 0.000 1.004 77 R CB -0.093 30.248 30.300 0.069 0.000 0.917 77 R HN 0.358 nan 8.270 nan 0.000 0.462 78 V N 0.002 119.894 119.914 -0.036 0.000 2.951 78 V HA -0.081 4.039 4.120 0.001 0.000 0.255 78 V C 1.785 177.866 176.094 -0.023 0.000 1.088 78 V CA 1.464 63.748 62.300 -0.026 0.000 1.109 78 V CB 0.299 32.081 31.823 -0.067 0.000 0.724 78 V HN 0.205 nan 8.190 nan 0.000 0.471 79 S N -0.668 115.012 115.700 -0.034 0.000 2.458 79 S HA -0.081 4.390 4.470 0.001 0.000 0.223 79 S C 1.930 176.525 174.600 -0.009 0.000 1.019 79 S CA 0.583 58.770 58.200 -0.022 0.000 0.937 79 S CB -0.047 63.135 63.200 -0.030 0.000 0.788 79 S HN 0.712 nan 8.310 nan 0.000 0.511 80 E N 1.060 121.257 120.200 -0.006 0.000 2.409 80 E HA -0.039 4.311 4.350 0.001 0.000 0.198 80 E C 0.486 177.091 176.600 0.008 0.000 1.024 80 E CA 0.629 57.031 56.400 0.004 0.000 0.861 80 E CB 0.050 29.757 29.700 0.010 0.000 0.788 80 E HN 0.437 nan 8.360 nan 0.000 0.521 81 L N -0.219 121.010 121.223 0.010 0.000 2.984 81 L HA 0.344 4.684 4.340 0.001 0.000 0.246 81 L C 1.189 178.064 176.870 0.008 0.000 1.268 81 L CA 0.228 55.076 54.840 0.014 0.000 1.054 81 L CB 0.426 42.501 42.059 0.026 0.000 1.393 81 L HN 0.320 nan 8.230 nan 0.000 0.532 82 G N -0.058 108.743 108.800 0.002 0.000 2.383 82 G HA2 -0.368 3.592 3.960 0.001 0.000 0.229 82 G HA3 -0.368 3.592 3.960 0.001 0.000 0.229 82 G C 0.463 175.370 174.900 0.011 0.000 1.089 82 G CA 0.250 45.348 45.100 -0.004 0.000 0.640 82 G HN 0.538 nan 8.290 nan 0.000 0.510 83 S N -0.393 115.321 115.700 0.024 0.000 3.551 83 S HA -0.168 4.303 4.470 0.001 0.000 0.547 83 S C 0.612 175.262 174.600 0.085 0.000 0.699 83 S CA 1.549 59.767 58.200 0.030 0.000 1.399 83 S CB -1.217 61.986 63.200 0.004 0.000 0.922 83 S HN 1.846 nan 8.310 nan 0.000 0.818 84 H N 3.906 122.954 119.070 -0.037 0.000 2.587 84 H HA 0.410 4.966 4.556 0.001 0.000 0.312 84 H C 1.459 176.761 175.328 -0.043 0.000 1.314 84 H CA 1.755 57.779 56.048 -0.040 0.000 1.962 84 H CB -0.066 29.670 29.762 -0.044 0.000 1.536 84 H HN 0.724 nan 8.280 nan 0.000 0.619 85 N N 0.946 119.448 118.700 -0.330 0.000 2.401 85 N HA 0.139 4.879 4.740 0.001 0.000 0.264 85 N C -0.897 174.499 175.510 -0.190 0.000 1.238 85 N CA -0.035 52.803 53.050 -0.354 0.000 0.889 85 N CB 0.177 38.346 38.487 -0.530 0.000 1.196 85 N HN 0.291 nan 8.380 nan 0.000 0.511 86 I N 1.643 122.143 120.570 -0.116 0.000 2.339 86 I HA 0.299 4.470 4.170 0.001 0.000 0.290 86 I C 0.120 176.177 176.117 -0.100 0.000 0.994 86 I CA -0.970 60.273 61.300 -0.096 0.000 1.191 86 I CB 1.085 39.055 38.000 -0.049 0.000 1.343 86 I HN 0.067 nan 8.210 nan 0.000 0.458 87 R N 5.793 126.221 120.500 -0.120 0.000 2.514 87 R HA 0.710 5.051 4.340 0.001 0.000 0.301 87 R C -1.437 174.801 176.300 -0.104 0.000 0.962 87 R CA -0.790 55.247 56.100 -0.104 0.000 0.882 87 R CB 1.560 31.801 30.300 -0.099 0.000 1.143 87 R HN 0.341 nan 8.270 nan 0.000 0.452 88 I N 5.416 125.914 120.570 -0.120 0.000 2.306 88 I HA 0.210 4.381 4.170 0.001 0.000 0.288 88 I C 0.115 176.232 176.117 -0.001 0.000 1.036 88 I CA -0.730 60.466 61.300 -0.173 0.000 1.221 88 I CB 1.196 38.920 38.000 -0.460 0.000 1.385 88 I HN 0.570 nan 8.210 nan 0.000 0.472 89 I N 3.128 123.755 120.570 0.096 0.000 2.437 89 I HA 0.545 4.715 4.170 0.001 0.000 0.298 89 I C 0.171 176.449 176.117 0.269 0.000 0.984 89 I CA -0.571 60.855 61.300 0.210 0.000 1.214 89 I CB 1.187 39.306 38.000 0.199 0.000 1.365 89 I HN 0.598 nan 8.210 nan 0.000 0.469 93 N N -0.358 118.409 118.700 0.113 0.000 2.636 93 N HA 0.414 5.154 4.740 0.001 0.000 0.261 93 N C -0.486 175.286 175.510 0.437 0.000 1.195 93 N CA -0.891 52.304 53.050 0.242 0.000 0.902 93 N CB 0.982 39.634 38.487 0.275 0.000 1.627 93 N HN 0.424 nan 8.380 nan 0.000 0.491 94 D N -0.661 119.961 120.400 0.371 0.000 2.234 94 D HA 0.035 4.675 4.640 0.001 0.000 0.205 94 D C -0.609 175.848 176.300 0.262 0.000 0.962 94 D CA 1.426 55.621 54.000 0.325 0.000 0.855 94 D CB 0.045 40.830 40.800 -0.026 0.000 0.951 94 D HN 0.572 nan 8.370 nan 0.000 0.500 95 D N -1.684 118.973 120.400 0.429 0.000 2.663 95 D HA 0.312 4.953 4.640 0.001 0.000 0.233 95 D C -1.416 175.162 176.300 0.464 0.000 1.240 95 D CA -0.598 53.714 54.000 0.520 0.000 0.774 95 D CB 1.591 42.974 40.800 0.973 0.000 1.443 95 D HN -0.136 nan 8.370 nan 0.000 0.441 96 A N 2.215 125.110 122.820 0.125 0.000 2.805 96 A HA 0.400 4.720 4.320 0.001 0.000 0.301 96 A C -0.678 176.601 177.584 -0.508 0.000 1.557 96 A CA -0.174 51.782 52.037 -0.134 0.000 1.254 96 A CB -0.667 18.118 19.000 -0.358 0.000 1.114 96 A HN 0.452 nan 8.150 nan 0.000 0.553 97 W N 2.331 123.871 121.300 0.401 0.000 1.048 97 W HA 0.254 4.914 4.660 0.001 0.000 0.296 97 W C 0.760 177.413 176.519 0.224 0.000 0.846 97 W CA -0.570 57.004 57.345 0.382 0.000 2.078 97 W CB -0.028 29.777 29.460 0.576 0.000 1.618 97 W HN 0.627 nan 8.180 nan 0.000 0.497 98 I N 1.460 122.197 120.570 0.279 0.000 2.462 98 I HA -0.347 3.823 4.170 0.001 0.000 0.259 98 I C 2.570 178.781 176.117 0.157 0.000 1.156 98 I CA 1.931 63.343 61.300 0.187 0.000 1.417 98 I CB -0.083 38.045 38.000 0.213 0.000 1.088 98 I HN 0.198 nan 8.210 nan 0.000 0.442 99 R N 0.563 121.183 120.500 0.201 0.000 2.096 99 R HA -0.150 4.191 4.340 0.001 0.000 0.235 99 R C 1.786 178.155 176.300 0.114 0.000 1.127 99 R CA 2.123 58.289 56.100 0.110 0.000 0.968 99 R CB -0.308 30.032 30.300 0.067 0.000 0.861 99 R HN 0.501 nan 8.270 nan 0.000 0.440 100 D N -0.713 119.810 120.400 0.205 0.000 2.355 100 D HA -0.086 4.554 4.640 0.001 0.000 0.233 100 D C 2.084 178.349 176.300 -0.057 0.000 0.997 100 D CA 1.378 55.468 54.000 0.150 0.000 0.920 100 D CB -0.684 40.355 40.800 0.399 0.000 1.063 100 D HN 0.449 nan 8.370 nan 0.000 0.465 101 C N 1.852 120.936 119.300 -0.360 0.000 2.422 101 C HA 0.202 4.662 4.460 0.001 0.000 0.279 101 C C 1.835 176.709 174.990 -0.192 0.000 1.305 101 C CA -0.117 58.570 59.018 -0.551 0.000 1.757 101 C CB -1.504 25.701 27.740 -0.891 0.000 1.962 101 C HN 0.154 nan 8.230 nan 0.000 0.499 102 G N 2.231 110.970 108.800 -0.102 0.000 2.794 102 G HA2 0.372 4.333 3.960 0.001 0.000 0.249 102 G HA3 0.372 4.333 3.960 0.001 0.000 0.249 102 G C -2.192 172.623 174.900 -0.142 0.000 1.236 102 G CA -0.149 44.892 45.100 -0.099 0.000 0.880 102 G HN 0.561 nan 8.290 nan 0.000 0.586 103 P HA 0.236 nan 4.420 nan 0.000 0.282 103 P C -0.624 176.387 177.300 -0.481 0.000 1.249 103 P CA -0.195 62.608 63.100 -0.496 0.000 0.806 103 P CB 1.416 32.617 31.700 -0.831 0.000 0.984 104 T N 3.768 118.122 114.554 -0.334 0.000 3.029 104 T HA 0.344 4.694 4.350 0.001 0.000 0.346 104 T C 0.308 174.928 174.700 -0.133 0.000 1.211 104 T CA -0.141 61.917 62.100 -0.069 0.000 1.009 104 T CB -0.925 68.090 68.868 0.246 0.000 1.084 104 T HN 0.130 nan 8.240 nan 0.000 0.536 105 F N 2.244 122.217 119.950 0.039 0.000 2.633 105 F HA 0.326 4.854 4.527 0.001 0.000 0.338 105 F C 0.805 176.655 175.800 0.083 0.000 1.206 105 F CA -0.321 57.709 58.000 0.051 0.000 1.378 105 F CB 0.247 39.289 39.000 0.070 0.000 1.116 105 F HN 0.267 nan 8.300 nan 0.000 0.615 106 L N 0.481 121.909 121.223 0.341 0.000 2.389 106 L HA 0.856 5.196 4.340 0.001 0.000 0.249 106 L C -1.086 176.013 176.870 0.382 0.000 1.083 106 L CA -1.200 53.828 54.840 0.314 0.000 0.876 106 L CB 2.204 44.446 42.059 0.304 0.000 1.489 106 L HN 0.424 nan 8.230 nan 0.000 0.412 107 V N 0.251 120.373 119.914 0.347 0.000 3.077 107 V HA 0.340 4.461 4.120 0.001 0.000 0.299 107 V C -1.137 174.819 176.094 -0.229 0.000 1.276 107 V CA -0.489 61.894 62.300 0.139 0.000 0.993 107 V CB 2.277 34.137 31.823 0.062 0.000 1.076 107 V HN 0.952 nan 8.190 nan 0.000 0.434 108 N N 2.028 120.350 118.700 -0.631 0.000 2.236 108 N HA 0.114 4.854 4.740 0.001 0.000 0.196 108 N C 0.081 175.380 175.510 -0.352 0.000 1.114 108 N CA 0.573 53.129 53.050 -0.825 0.000 0.859 108 N CB 0.164 37.848 38.487 -1.338 0.000 0.982 108 N HN 0.751 nan 8.380 nan 0.000 0.493 109 D N 0.301 120.576 120.400 -0.209 0.000 2.945 109 D HA -0.155 4.485 4.640 0.001 0.000 0.225 109 D C -0.232 176.008 176.300 -0.099 0.000 1.158 109 D CA 0.808 54.740 54.000 -0.113 0.000 0.805 109 D CB -1.182 39.563 40.800 -0.091 0.000 1.098 109 D HN 0.581 nan 8.370 nan 0.000 0.426 110 K N -1.107 119.224 120.400 -0.115 0.000 2.553 110 K HA 0.416 4.736 4.320 0.001 0.000 0.205 110 K C 1.342 177.914 176.600 -0.046 0.000 1.168 110 K CA 0.252 56.493 56.287 -0.077 0.000 1.043 110 K CB 1.713 34.157 32.500 -0.094 0.000 0.967 110 K HN 0.153 nan 8.250 nan 0.000 0.585 111 G N 1.045 109.821 108.800 -0.039 0.000 2.376 111 G HA2 -0.213 3.747 3.960 0.001 0.000 0.208 111 G HA3 -0.213 3.747 3.960 0.001 0.000 0.208 111 G C -0.432 174.483 174.900 0.026 0.000 1.032 111 G CA -0.313 44.785 45.100 -0.003 0.000 0.641 111 G HN 0.262 nan 8.290 nan 0.000 0.503 112 D N 0.878 121.296 120.400 0.031 0.000 2.443 112 D HA 0.453 5.093 4.640 0.001 0.000 0.239 112 D C 0.088 176.516 176.300 0.213 0.000 1.136 112 D CA 0.294 54.373 54.000 0.131 0.000 0.879 112 D CB 1.876 42.798 40.800 0.203 0.000 1.195 112 D HN 0.438 nan 8.370 nan 0.000 0.443 113 L N 2.147 123.526 121.223 0.260 0.000 2.343 113 L HA 0.421 4.761 4.340 0.001 0.000 0.278 113 L C -0.216 176.838 176.870 0.307 0.000 0.996 113 L CA -0.396 54.617 54.840 0.289 0.000 0.831 113 L CB 1.194 43.367 42.059 0.191 0.000 1.232 113 L HN 0.226 nan 8.230 nan 0.000 0.413 114 R N 3.235 123.951 120.500 0.359 0.000 3.067 114 R HA 1.024 5.364 4.340 0.001 0.000 0.222 114 R C -1.252 175.135 176.300 0.144 0.000 1.551 114 R CA -0.169 55.999 56.100 0.113 0.000 1.034 114 R CB 1.641 31.792 30.300 -0.249 0.000 1.889 114 R HN 0.827 nan 8.270 nan 0.000 0.526 115 A N -0.868 121.980 122.820 0.047 0.000 2.567 115 A HA 0.459 4.780 4.320 0.001 0.000 0.291 115 A C -1.922 175.610 177.584 -0.087 0.000 1.048 115 A CA -0.478 51.517 52.037 -0.071 0.000 0.661 115 A CB 1.207 20.038 19.000 -0.283 0.000 1.288 115 A HN 0.455 nan 8.150 nan 0.000 0.424 116 V N 1.264 120.998 119.914 -0.299 0.000 2.407 116 V HA 0.645 4.765 4.120 0.001 0.000 0.291 116 V C -1.360 174.244 176.094 -0.816 0.000 1.018 116 V CA -0.308 61.656 62.300 -0.560 0.000 0.842 116 V CB 1.277 32.599 31.823 -0.835 0.000 0.996 116 V HN 0.947 nan 8.190 nan 0.000 0.426 117 D N 6.967 126.984 120.400 -0.637 0.000 2.317 117 D HA 0.365 5.005 4.640 0.001 0.000 0.234 117 D C -0.387 175.629 176.300 -0.473 0.000 1.112 117 D CA -0.042 53.666 54.000 -0.487 0.000 0.840 117 D CB 0.649 41.278 40.800 -0.284 0.000 1.078 117 D HN 0.545 nan 8.370 nan 0.000 0.486 118 W N 1.941 123.191 121.300 -0.083 0.000 2.116 118 W HA 0.371 5.031 4.660 0.000 0.000 0.374 118 W C 0.820 177.358 176.519 0.031 0.000 1.445 118 W CA -0.872 56.464 57.345 -0.014 0.000 1.582 118 W CB 0.394 29.880 29.460 0.044 0.000 1.263 118 W HN 0.144 nan 8.180 nan 0.000 0.683 119 E N 0.992 121.395 120.200 0.339 0.000 2.249 119 E HA 0.243 4.593 4.350 0.001 0.000 0.280 119 E C -1.547 175.165 176.600 0.187 0.000 1.016 119 E CA -0.777 55.749 56.400 0.211 0.000 0.830 119 E CB 1.504 31.300 29.700 0.160 0.000 1.081 119 E HN 0.206 nan 8.360 nan 0.000 0.395 120 F N 3.284 123.211 119.950 -0.037 0.000 2.467 120 F HA 0.248 4.775 4.527 0.001 0.000 0.336 120 F C 0.261 175.791 175.800 -0.450 0.000 1.123 120 F CA -0.844 57.026 58.000 -0.215 0.000 0.964 120 F CB 0.808 39.717 39.000 -0.153 0.000 1.136 120 F HN 0.407 nan 8.300 nan 0.000 0.447 121 N N 4.093 121.932 118.700 -1.435 0.000 2.365 121 N HA 0.424 5.164 4.740 0.001 0.000 0.257 121 N C -0.109 174.041 175.510 -2.266 0.000 1.287 121 N CA -0.029 51.794 53.050 -2.044 0.000 0.882 121 N CB 0.950 38.730 38.487 -1.178 0.000 1.250 121 N HN 0.838 nan 8.380 nan 0.000 0.507 122 A N 0.709 121.983 122.820 -2.576 0.000 2.914 122 A HA -0.181 4.140 4.320 0.001 0.000 0.280 122 A C 0.254 177.249 177.584 -0.981 0.000 1.447 122 A CA 0.427 51.412 52.037 -1.752 0.000 0.759 122 A CB -2.525 16.023 19.000 -0.755 0.000 1.034 122 A HN 0.656 nan 8.150 nan 0.000 0.529 123 W N -3.335 117.507 121.300 -0.763 0.000 5.655 123 W HA -0.035 4.626 4.660 0.001 0.000 0.428 123 W C 1.191 177.416 176.519 -0.491 0.000 1.712 123 W CA 1.339 58.387 57.345 -0.494 0.000 0.956 123 W CB -2.077 27.120 29.460 -0.438 0.000 2.931 123 W HN 2.400 nan 8.180 nan 0.000 1.293 124 G N -1.288 107.274 108.800 -0.397 0.000 3.031 124 G HA2 0.279 4.239 3.960 0.001 0.000 0.198 124 G HA3 0.279 4.239 3.960 0.001 0.000 0.198 124 G C 0.921 175.611 174.900 -0.350 0.000 1.242 124 G CA 1.293 46.202 45.100 -0.318 0.000 0.878 124 G HN 1.834 nan 8.290 nan 0.000 0.493 125 G N -0.260 108.234 108.800 -0.511 0.000 2.464 125 G HA2 -0.036 3.924 3.960 0.001 0.000 0.216 125 G HA3 -0.036 3.924 3.960 0.001 0.000 0.216 125 G C 0.800 175.708 174.900 0.014 0.000 1.186 125 G CA 0.257 45.026 45.100 -0.551 0.000 1.010 125 G HN 1.200 nan 8.290 nan 0.000 0.585 126 L N 0.848 122.224 121.223 0.255 0.000 2.552 126 L HA 0.155 4.496 4.340 0.001 0.000 0.227 126 L C 2.795 179.719 176.870 0.091 0.000 1.146 126 L CA 1.311 56.298 54.840 0.244 0.000 0.858 126 L CB 0.061 42.258 42.059 0.230 0.000 0.969 126 L HN 0.548 nan 8.230 nan 0.000 0.451 127 V N -1.395 118.545 119.914 0.043 0.000 2.575 127 V HA -0.051 4.069 4.120 0.001 0.000 0.242 127 V C 0.928 177.023 176.094 0.001 0.000 1.045 127 V CA 2.002 64.314 62.300 0.019 0.000 1.065 127 V CB 0.533 32.369 31.823 0.022 0.000 0.717 127 V HN 0.463 nan 8.190 nan 0.000 0.467 128 D N -0.775 119.603 120.400 -0.038 0.000 2.640 128 D HA 0.246 4.886 4.640 0.001 0.000 0.282 128 D C 0.666 176.907 176.300 -0.099 0.000 1.558 128 D CA 0.567 54.531 54.000 -0.059 0.000 0.820 128 D CB 0.179 40.940 40.800 -0.065 0.000 1.243 128 D HN 0.565 nan 8.370 nan 0.000 0.456 129 G N 0.559 109.299 108.800 -0.100 0.000 2.554 129 G HA2 0.214 4.174 3.960 0.001 0.000 0.238 129 G HA3 0.214 4.174 3.960 0.001 0.000 0.238 129 G C 0.956 175.819 174.900 -0.063 0.000 1.259 129 G CA -0.354 44.663 45.100 -0.140 0.000 0.843 129 G HN 0.138 nan 8.290 nan 0.000 0.582 130 L N 0.433 121.582 121.223 -0.122 0.000 2.027 130 L HA 0.128 4.468 4.340 0.001 0.000 0.206 130 L C 0.876 177.747 176.870 0.002 0.000 1.074 130 L CA 1.421 56.177 54.840 -0.140 0.000 0.745 130 L CB -1.020 40.877 42.059 -0.269 0.000 0.898 130 L HN 0.705 nan 8.230 nan 0.000 0.433 131 Y N -5.902 114.540 120.300 0.237 0.000 2.634 131 Y HA 0.435 4.985 4.550 0.001 0.000 0.340 131 Y C 0.591 176.746 175.900 0.426 0.000 1.058 131 Y CA -2.316 55.948 58.100 0.273 0.000 1.081 131 Y CB -0.021 38.589 38.460 0.250 0.000 1.295 131 Y HN -0.131 nan 8.280 nan 0.000 0.487 132 F N 2.696 122.939 119.950 0.488 0.000 2.135 132 F HA 0.410 4.938 4.527 0.001 0.000 0.280 132 F C -1.788 174.156 175.800 0.240 0.000 1.109 132 F CA -0.627 57.594 58.000 0.367 0.000 1.163 132 F CB -1.059 38.032 39.000 0.152 0.000 1.062 132 F HN 0.357 nan 8.300 nan 0.000 0.496 133 P HA -0.040 nan 4.420 nan 0.000 0.264 133 P C -0.897 176.301 177.300 -0.170 0.000 1.236 133 P CA 0.330 63.035 63.100 -0.658 0.000 0.811 133 P CB -0.636 30.830 31.700 -0.390 0.000 0.840 134 W N 4.405 125.648 121.300 -0.095 0.000 2.653 134 W HA 0.217 4.877 4.660 0.001 0.000 0.391 134 W C 0.738 177.330 176.519 0.120 0.000 0.962 134 W CA -0.449 56.979 57.345 0.138 0.000 1.900 134 W CB -0.651 28.927 29.460 0.196 0.000 1.176 134 W HN 0.135 nan 8.180 nan 0.000 0.582 135 D N 0.370 120.729 120.400 -0.068 0.000 2.183 135 D HA -0.212 4.428 4.640 0.001 0.000 0.203 135 D C 1.444 177.788 176.300 0.073 0.000 0.969 135 D CA 1.084 55.067 54.000 -0.028 0.000 0.842 135 D CB -0.430 40.260 40.800 -0.183 0.000 0.957 135 D HN 0.205 nan 8.370 nan 0.000 0.484 136 Q N 0.571 120.415 119.800 0.073 0.000 2.172 136 Q HA -0.063 4.277 4.340 0.001 0.000 0.200 136 Q C 1.548 177.621 176.000 0.120 0.000 0.964 136 Q CA 0.877 56.725 55.803 0.076 0.000 0.855 136 Q CB -0.129 28.648 28.738 0.066 0.000 0.918 136 Q HN 0.455 nan 8.270 nan 0.000 0.444 137 D N 0.571 121.095 120.400 0.206 0.000 2.149 137 D HA -0.044 4.596 4.640 0.001 0.000 0.201 137 D C 1.495 177.857 176.300 0.103 0.000 0.972 137 D CA 1.126 55.219 54.000 0.155 0.000 0.835 137 D CB -0.017 40.925 40.800 0.235 0.000 0.966 137 D HN 0.186 nan 8.370 nan 0.000 0.476 138 A N 0.197 123.176 122.820 0.264 0.000 2.248 138 A HA -0.035 4.285 4.320 0.001 0.000 0.210 138 A C 2.132 179.770 177.584 0.089 0.000 1.174 138 A CA 0.584 52.754 52.037 0.221 0.000 0.750 138 A CB -0.455 18.736 19.000 0.318 0.000 0.780 138 A HN 0.190 nan 8.150 nan 0.000 0.478 139 L N -1.481 119.777 121.223 0.058 0.000 2.357 139 L HA -0.021 4.319 4.340 0.001 0.000 0.211 139 L C 2.289 179.146 176.870 -0.023 0.000 1.075 139 L CA 0.277 55.124 54.840 0.012 0.000 0.830 139 L CB -0.112 41.954 42.059 0.012 0.000 0.996 139 L HN 0.200 nan 8.230 nan 0.000 0.467 140 V N 0.607 120.510 119.914 -0.018 0.000 2.277 140 V HA -0.419 3.702 4.120 0.001 0.000 0.253 140 V C 2.768 178.795 176.094 -0.111 0.000 1.067 140 V CA 2.186 64.458 62.300 -0.046 0.000 1.047 140 V CB -1.273 30.532 31.823 -0.029 0.000 0.649 140 V HN 0.530 nan 8.190 nan 0.000 0.447 141 A N 0.077 122.820 122.820 -0.127 0.000 1.883 141 A HA -0.280 4.040 4.320 0.001 0.000 0.217 141 A C 2.330 179.792 177.584 -0.203 0.000 1.186 141 A CA 2.351 54.272 52.037 -0.193 0.000 0.624 141 A CB -0.563 18.333 19.000 -0.173 0.000 0.822 141 A HN 0.490 nan 8.150 nan 0.000 0.444 142 R N 0.097 120.512 120.500 -0.142 0.000 2.073 142 R HA -0.070 4.270 4.340 0.001 0.000 0.234 142 R C 2.078 178.306 176.300 -0.121 0.000 1.134 142 R CA 2.079 58.101 56.100 -0.129 0.000 0.952 142 R CB -0.391 29.856 30.300 -0.088 0.000 0.850 142 R HN 0.553 nan 8.270 nan 0.000 0.433 143 K N -0.547 119.793 120.400 -0.101 0.000 2.032 143 K HA -0.131 4.189 4.320 0.001 0.000 0.209 143 K C 1.952 178.483 176.600 -0.115 0.000 1.048 143 K CA 1.631 57.870 56.287 -0.081 0.000 0.927 143 K CB -0.463 32.007 32.500 -0.051 0.000 0.712 143 K HN 0.134 nan 8.250 nan 0.000 0.441 144 V N 0.686 120.476 119.914 -0.207 0.000 2.626 144 V HA -0.214 3.906 4.120 0.001 0.000 0.252 144 V C 1.836 177.753 176.094 -0.294 0.000 1.067 144 V CA 1.552 63.625 62.300 -0.378 0.000 1.081 144 V CB -0.252 31.161 31.823 -0.684 0.000 0.686 144 V HN 0.429 nan 8.190 nan 0.000 0.468 145 C N 0.034 119.201 119.300 -0.220 0.000 2.456 145 C HA 0.028 4.488 4.460 0.001 0.000 0.279 145 C C 2.513 177.468 174.990 -0.058 0.000 1.427 145 C CA 0.454 59.395 59.018 -0.128 0.000 1.778 145 C CB -0.972 26.669 27.740 -0.164 0.000 1.842 145 C HN 0.613 nan 8.230 nan 0.000 0.531 146 E N 1.224 121.387 120.200 -0.062 0.000 2.076 146 E HA -0.036 4.314 4.350 0.001 0.000 0.190 146 E C 1.811 178.419 176.600 0.014 0.000 0.979 146 E CA 0.944 57.328 56.400 -0.026 0.000 0.807 146 E CB -0.322 29.359 29.700 -0.032 0.000 0.761 146 E HN 0.806 nan 8.360 nan 0.000 0.454 147 I N -1.143 119.449 120.570 0.036 0.000 3.680 147 I HA 0.095 4.266 4.170 0.001 0.000 0.306 147 I C 1.241 177.447 176.117 0.148 0.000 1.260 147 I CA 0.748 62.104 61.300 0.095 0.000 1.201 147 I CB 0.206 38.291 38.000 0.141 0.000 1.009 147 I HN -0.157 nan 8.210 nan 0.000 0.467 148 E N 1.708 121.984 120.200 0.127 0.000 2.572 148 E HA 0.249 4.600 4.350 0.001 0.000 0.220 148 E C 1.175 177.845 176.600 0.117 0.000 0.945 148 E CA 0.520 57.025 56.400 0.175 0.000 1.070 148 E CB 0.618 30.469 29.700 0.252 0.000 1.090 148 E HN 0.472 nan 8.360 nan 0.000 0.506 149 G N 1.022 109.867 108.800 0.074 0.000 2.324 149 G HA2 -0.191 3.769 3.960 0.001 0.000 0.292 149 G HA3 -0.191 3.769 3.960 0.001 0.000 0.292 149 G C -0.328 174.606 174.900 0.057 0.000 1.079 149 G CA 0.529 45.660 45.100 0.051 0.000 1.026 149 G HN 0.615 nan 8.290 nan 0.000 0.506 150 V N 0.063 120.005 119.914 0.047 0.000 2.569 150 V HA 0.595 4.715 4.120 0.001 0.000 0.301 150 V C -0.096 175.982 176.094 -0.027 0.000 1.044 150 V CA -0.967 61.363 62.300 0.050 0.000 0.874 150 V CB 1.582 33.490 31.823 0.143 0.000 1.002 150 V HN 0.289 nan 8.190 nan 0.000 0.424 151 D N 3.890 124.247 120.400 -0.071 0.000 2.352 151 D HA 0.502 5.142 4.640 0.001 0.000 0.238 151 D C 0.273 176.435 176.300 -0.229 0.000 1.286 151 D CA 0.697 54.596 54.000 -0.168 0.000 0.923 151 D CB 1.201 41.867 40.800 -0.223 0.000 1.146 151 D HN 1.013 nan 8.370 nan 0.000 0.471 152 S N -1.155 114.348 115.700 -0.327 0.000 2.570 152 S HA 0.566 5.037 4.470 0.001 0.000 0.270 152 S C -1.558 172.770 174.600 -0.453 0.000 1.149 152 S CA -0.979 57.025 58.200 -0.327 0.000 0.837 152 S CB 0.738 63.788 63.200 -0.249 0.000 1.124 152 S HN 0.298 nan 8.310 nan 0.000 0.465 153 Y N 0.485 120.619 120.300 -0.277 0.000 2.360 153 Y HA 0.715 5.265 4.550 0.001 0.000 0.337 153 Y C 0.178 175.865 175.900 -0.355 0.000 1.039 153 Y CA -0.687 57.259 58.100 -0.257 0.000 1.109 153 Y CB 1.634 39.967 38.460 -0.212 0.000 1.201 153 Y HN 0.718 nan 8.280 nan 0.000 0.458 154 K N 1.993 122.305 120.400 -0.147 0.000 2.316 154 K HA 0.274 4.594 4.320 0.001 0.000 0.267 154 K C -0.545 175.934 176.600 -0.200 0.000 1.025 154 K CA -0.561 55.612 56.287 -0.190 0.000 0.896 154 K CB 0.476 32.911 32.500 -0.109 0.000 1.124 154 K HN 0.647 nan 8.250 nan 0.000 0.451 155 T N 1.896 116.257 114.554 -0.322 0.000 3.455 155 T HA 0.168 4.519 4.350 0.001 0.000 0.286 155 T C 0.235 174.969 174.700 0.057 0.000 1.157 155 T CA -0.654 61.302 62.100 -0.240 0.000 1.090 155 T CB -0.195 68.497 68.868 -0.294 0.000 1.112 155 T HN 0.494 nan 8.240 nan 0.000 0.779 156 K N 2.486 122.926 120.400 0.068 0.000 2.451 156 K HA -0.005 4.315 4.320 0.001 0.000 0.280 156 K C 0.174 176.879 176.600 0.175 0.000 1.020 156 K CA 0.174 56.523 56.287 0.104 0.000 1.008 156 K CB 0.100 32.644 32.500 0.074 0.000 0.917 156 K HN 0.571 nan 8.250 nan 0.000 0.478 157 D N 1.617 122.112 120.400 0.157 0.000 3.046 157 D HA -0.264 4.376 4.640 0.001 0.000 0.210 157 D C -0.690 175.777 176.300 0.278 0.000 1.124 157 D CA 1.148 55.244 54.000 0.159 0.000 0.986 157 D CB -1.157 39.690 40.800 0.078 0.000 1.118 157 D HN 0.416 nan 8.370 nan 0.000 0.416 158 F N 1.619 121.670 119.950 0.169 0.000 2.308 158 F HA 0.409 4.936 4.527 0.001 0.000 0.370 158 F C -0.156 175.736 175.800 0.153 0.000 1.100 158 F CA -0.896 57.214 58.000 0.184 0.000 1.108 158 F CB 1.121 40.245 39.000 0.207 0.000 1.293 158 F HN -0.206 nan 8.300 nan 0.000 0.478 159 V N 8.830 128.645 119.914 -0.165 0.000 2.353 159 V HA 0.531 4.652 4.120 0.001 0.000 0.264 159 V C -1.425 174.546 176.094 -0.206 0.000 1.049 159 V CA -0.178 62.061 62.300 -0.103 0.000 0.896 159 V CB 0.640 32.362 31.823 -0.168 0.000 1.025 159 V HN 0.673 nan 8.190 nan 0.000 0.475 160 L N 6.751 127.968 121.223 -0.010 0.000 2.409 160 L HA 0.737 5.077 4.340 0.001 0.000 0.262 160 L C -0.732 176.037 176.870 -0.169 0.000 0.992 160 L CA -0.253 54.476 54.840 -0.185 0.000 0.817 160 L CB 2.374 44.215 42.059 -0.364 0.000 1.350 160 L HN 0.732 nan 8.230 nan 0.000 0.411 161 E N 2.579 122.674 120.200 -0.175 0.000 2.195 161 E HA 0.386 4.736 4.350 0.001 0.000 0.271 161 E C 0.511 176.999 176.600 -0.187 0.000 0.923 161 E CA -0.265 56.105 56.400 -0.052 0.000 0.790 161 E CB 1.464 31.265 29.700 0.168 0.000 1.155 161 E HN 0.730 nan 8.360 nan 0.000 0.402 162 G N 2.957 111.715 108.800 -0.069 0.000 2.599 162 G HA2 -0.312 3.649 3.960 0.001 0.000 0.219 162 G HA3 -0.312 3.649 3.960 0.001 0.000 0.219 162 G C 1.077 175.862 174.900 -0.191 0.000 1.193 162 G CA 0.839 45.892 45.100 -0.080 0.000 0.778 162 G HN 0.627 nan 8.290 nan 0.000 0.589 163 G N -0.009 108.681 108.800 -0.182 0.000 3.352 163 G HA2 0.284 4.244 3.960 0.001 0.000 0.236 163 G HA3 0.284 4.244 3.960 0.001 0.000 0.236 163 G C 1.115 175.675 174.900 -0.567 0.000 1.324 163 G CA 1.004 45.947 45.100 -0.261 0.000 1.404 163 G HN 0.880 nan 8.290 nan 0.000 0.542 164 S N -0.812 114.524 115.700 -0.607 0.000 2.780 164 S HA 0.416 4.886 4.470 0.001 0.000 0.248 164 S C 0.307 174.696 174.600 -0.353 0.000 1.036 164 S CA -0.490 57.347 58.200 -0.604 0.000 1.061 164 S CB -0.283 62.556 63.200 -0.601 0.000 1.037 164 S HN 0.621 nan 8.310 nan 0.000 0.584 165 I N -1.354 119.005 120.570 -0.351 0.000 2.692 165 I HA 0.642 4.812 4.170 0.001 0.000 0.293 165 I C -1.576 174.409 176.117 -0.221 0.000 1.200 165 I CA -0.791 60.364 61.300 -0.241 0.000 1.036 165 I CB 1.620 39.489 38.000 -0.218 0.000 1.258 165 I HN -0.067 nan 8.210 nan 0.000 0.421 166 H N 4.579 123.666 119.070 0.028 0.000 2.538 166 H HA 0.771 5.327 4.556 0.001 0.000 0.353 166 H C -0.989 174.443 175.328 0.173 0.000 1.109 166 H CA -0.600 55.517 56.048 0.115 0.000 1.192 166 H CB 2.817 32.663 29.762 0.140 0.000 1.555 166 H HN 0.515 nan 8.280 nan 0.000 0.518 167 V N 3.325 123.393 119.914 0.257 0.000 2.914 167 V HA 0.238 4.358 4.120 0.001 0.000 0.314 167 V C -0.109 175.876 176.094 -0.183 0.000 1.084 167 V CA -0.945 61.375 62.300 0.034 0.000 0.963 167 V CB 2.442 34.260 31.823 -0.008 0.000 1.025 167 V HN 0.805 nan 8.190 nan 0.000 0.432 168 D N 1.450 121.537 120.400 -0.521 0.000 2.342 168 D HA 0.319 4.959 4.640 0.001 0.000 0.243 168 D C 1.151 177.303 176.300 -0.248 0.000 1.019 168 D CA 0.090 53.767 54.000 -0.540 0.000 0.864 168 D CB 2.158 42.184 40.800 -1.290 0.000 1.315 168 D HN 0.615 nan 8.370 nan 0.000 0.468 169 G N 2.121 110.881 108.800 -0.066 0.000 2.816 169 G HA2 -0.317 3.644 3.960 0.001 0.000 0.229 169 G HA3 -0.317 3.644 3.960 0.001 0.000 0.229 169 G C 0.592 175.457 174.900 -0.058 0.000 1.158 169 G CA 1.362 46.444 45.100 -0.030 0.000 0.761 169 G HN 0.798 nan 8.290 nan 0.000 0.636 170 E N 0.918 121.073 120.200 -0.074 0.000 2.242 170 E HA 0.396 4.746 4.350 0.001 0.000 0.275 170 E C 0.798 177.351 176.600 -0.078 0.000 1.002 170 E CA -0.497 55.866 56.400 -0.062 0.000 0.841 170 E CB 0.689 30.366 29.700 -0.039 0.000 1.109 170 E HN 0.278 nan 8.360 nan 0.000 0.394 171 G N 2.838 111.610 108.800 -0.045 0.000 1.967 171 G HA2 -0.183 3.777 3.960 0.001 0.000 0.249 171 G HA3 -0.183 3.777 3.960 0.001 0.000 0.249 171 G C -0.458 174.424 174.900 -0.031 0.000 0.676 171 G CA 0.979 46.060 45.100 -0.032 0.000 0.856 171 G HN 0.458 nan 8.290 nan 0.000 0.422 172 T N -1.590 112.926 114.554 -0.063 0.000 3.041 172 T HA 0.503 4.853 4.350 0.001 0.000 0.321 172 T C -0.936 173.744 174.700 -0.033 0.000 1.184 172 T CA -0.486 61.595 62.100 -0.032 0.000 1.050 172 T CB 2.535 71.391 68.868 -0.019 0.000 1.159 172 T HN 0.450 nan 8.240 nan 0.000 0.469 173 V N 3.474 123.414 119.914 0.044 0.000 3.078 173 V HA 0.700 4.820 4.120 0.001 0.000 0.311 173 V C -1.644 174.518 176.094 0.112 0.000 1.138 173 V CA -1.065 61.279 62.300 0.073 0.000 1.007 173 V CB 2.081 33.896 31.823 -0.013 0.000 1.045 173 V HN 0.839 nan 8.190 nan 0.000 0.432 174 L N 6.210 127.529 121.223 0.160 0.000 2.313 174 L HA 0.572 4.913 4.340 0.001 0.000 0.273 174 L C -0.250 176.585 176.870 -0.059 0.000 1.028 174 L CA -0.625 54.268 54.840 0.088 0.000 0.871 174 L CB 1.465 43.626 42.059 0.170 0.000 1.242 174 L HN 0.674 nan 8.230 nan 0.000 0.434 175 V N 0.001 119.770 119.914 -0.242 0.000 2.966 175 V HA 0.638 4.758 4.120 0.001 0.000 0.317 175 V C 0.078 176.040 176.094 -0.219 0.000 1.070 175 V CA -0.501 61.609 62.300 -0.317 0.000 1.008 175 V CB 1.854 33.317 31.823 -0.601 0.000 1.070 175 V HN 0.613 nan 8.190 nan 0.000 0.457 176 T N 2.316 116.806 114.554 -0.107 0.000 2.963 176 T HA 0.351 4.701 4.350 0.001 0.000 0.343 176 T C 0.172 174.950 174.700 0.129 0.000 1.146 176 T CA -0.342 61.760 62.100 0.003 0.000 1.016 176 T CB -0.200 68.669 68.868 0.001 0.000 1.046 176 T HN 1.121 nan 8.240 nan 0.000 0.496 180 L N 1.602 122.896 121.223 0.118 0.000 2.261 180 L HA -0.069 4.271 4.340 0.001 0.000 0.216 180 L C 1.778 178.710 176.870 0.103 0.000 1.114 180 L CA 1.312 56.210 54.840 0.096 0.000 0.777 180 L CB -0.536 41.615 42.059 0.154 0.000 0.910 180 L HN 0.438 nan 8.230 nan 0.000 0.440 181 L N -2.013 119.287 121.223 0.127 0.000 2.590 181 L HA 0.135 4.475 4.340 0.001 0.000 0.227 181 L C 1.303 178.199 176.870 0.043 0.000 1.099 181 L CA 0.270 55.143 54.840 0.055 0.000 0.872 181 L CB -0.629 41.437 42.059 0.011 0.000 1.088 181 L HN 0.146 nan 8.230 nan 0.000 0.479 182 H N 2.553 121.616 119.070 -0.012 0.000 3.134 182 H HA -0.053 4.503 4.556 0.001 0.000 0.326 182 H C -1.429 173.881 175.328 -0.031 0.000 1.017 182 H CA -0.349 55.688 56.048 -0.017 0.000 1.359 182 H CB 1.079 30.832 29.762 -0.014 0.000 1.300 182 H HN 0.010 nan 8.280 nan 0.000 0.596 183 P HA -0.128 nan 4.420 nan 0.000 0.222 183 P C 0.767 178.142 177.300 0.124 0.000 1.147 183 P CA 1.261 64.391 63.100 0.050 0.000 0.790 183 P CB 0.108 31.795 31.700 -0.021 0.000 0.780 184 S N -1.107 114.758 115.700 0.275 0.000 2.768 184 S HA 0.296 4.766 4.470 0.001 0.000 0.246 184 S C 0.533 175.110 174.600 -0.039 0.000 1.006 184 S CA -0.498 57.746 58.200 0.072 0.000 1.075 184 S CB -0.654 62.543 63.200 -0.005 0.000 0.786 184 S HN -0.048 nan 8.310 nan 0.000 0.468 185 R N 1.492 121.981 120.500 -0.018 0.000 3.207 185 R HA 0.246 4.587 4.340 0.001 0.000 0.238 185 R C -1.083 175.142 176.300 -0.125 0.000 1.724 185 R CA 0.018 56.056 56.100 -0.103 0.000 1.079 185 R CB -1.043 29.197 30.300 -0.101 0.000 1.503 185 R HN 0.469 nan 8.270 nan 0.000 0.471 186 N N 2.913 121.546 118.700 -0.111 0.000 2.771 186 N HA -0.127 4.614 4.740 0.001 0.000 0.249 186 N C -2.149 173.271 175.510 -0.150 0.000 1.069 186 N CA 0.434 53.382 53.050 -0.171 0.000 0.688 186 N CB -0.020 38.228 38.487 -0.398 0.000 0.928 186 N HN 0.465 nan 8.380 nan 0.000 0.551 187 P HA -0.062 nan 4.420 nan 0.000 0.255 187 P C 0.001 177.327 177.300 0.043 0.000 1.357 187 P CA 1.004 64.107 63.100 0.005 0.000 0.839 187 P CB -0.242 31.480 31.700 0.038 0.000 1.356 188 H N -3.231 115.840 119.070 0.001 0.000 2.893 188 H HA 0.412 4.968 4.556 0.001 0.000 0.270 188 H C 0.094 175.442 175.328 0.034 0.000 1.095 188 H CA -0.556 55.503 56.048 0.018 0.000 1.186 188 H CB -0.167 29.609 29.762 0.024 0.000 1.562 188 H HN -0.090 nan 8.280 nan 0.000 0.536 189 L N 2.856 123.795 121.223 -0.474 0.000 2.329 189 L HA 0.391 4.731 4.340 0.001 0.000 0.279 189 L C 0.327 177.128 176.870 -0.115 0.000 1.014 189 L CA -0.598 54.067 54.840 -0.293 0.000 0.814 189 L CB 1.841 43.682 42.059 -0.363 0.000 1.257 189 L HN 0.520 nan 8.230 nan 0.000 0.424 190 T N -0.741 113.788 114.554 -0.040 0.000 2.874 190 T HA 0.227 4.577 4.350 0.001 0.000 0.281 190 T C 1.043 175.736 174.700 -0.012 0.000 0.994 190 T CA -0.564 61.519 62.100 -0.029 0.000 1.015 190 T CB 0.743 69.602 68.868 -0.015 0.000 1.028 190 T HN 0.613 nan 8.240 nan 0.000 0.523 191 K N 0.158 120.522 120.400 -0.060 0.000 2.281 191 K HA -0.139 4.181 4.320 0.001 0.000 0.203 191 K C 1.720 178.324 176.600 0.006 0.000 1.046 191 K CA 1.217 57.444 56.287 -0.101 0.000 0.938 191 K CB 0.022 32.331 32.500 -0.320 0.000 0.737 191 K HN 0.648 nan 8.250 nan 0.000 0.458 192 E N 1.092 121.300 120.200 0.013 0.000 2.033 192 E HA -0.149 4.201 4.350 0.001 0.000 0.189 192 E C 1.593 178.253 176.600 0.100 0.000 0.979 192 E CA 0.956 57.388 56.400 0.054 0.000 0.802 192 E CB -0.423 29.294 29.700 0.028 0.000 0.763 192 E HN 0.376 nan 8.360 nan 0.000 0.449 193 D N 1.614 122.068 120.400 0.090 0.000 2.092 193 D HA -0.138 4.502 4.640 0.001 0.000 0.193 193 D C 2.252 178.665 176.300 0.188 0.000 0.994 193 D CA 0.886 54.956 54.000 0.118 0.000 0.828 193 D CB -0.531 40.326 40.800 0.096 0.000 0.963 193 D HN 0.174 nan 8.370 nan 0.000 0.450 194 I N 1.117 121.829 120.570 0.235 0.000 2.194 194 I HA -0.272 3.898 4.170 0.001 0.000 0.246 194 I C 2.288 178.597 176.117 0.320 0.000 1.093 194 I CA 1.295 62.818 61.300 0.372 0.000 1.355 194 I CB -0.318 37.901 38.000 0.365 0.000 1.046 194 I HN 0.034 nan 8.210 nan 0.000 0.413 195 E N 0.780 121.168 120.200 0.313 0.000 2.077 195 E HA -0.218 4.132 4.350 0.001 0.000 0.193 195 E C 1.758 178.447 176.600 0.149 0.000 0.989 195 E CA 1.386 57.950 56.400 0.274 0.000 0.800 195 E CB -0.161 29.735 29.700 0.326 0.000 0.746 195 E HN 0.525 nan 8.360 nan 0.000 0.452 196 D N 0.988 121.462 120.400 0.125 0.000 2.104 196 D HA -0.178 4.462 4.640 0.001 0.000 0.194 196 D C 1.871 178.181 176.300 0.017 0.000 0.994 196 D CA 1.143 55.179 54.000 0.060 0.000 0.830 196 D CB -0.139 40.695 40.800 0.058 0.000 0.959 196 D HN -0.050 nan 8.370 nan 0.000 0.452 197 K N 0.913 121.341 120.400 0.047 0.000 1.991 197 K HA -0.055 4.265 4.320 0.001 0.000 0.212 197 K C 2.306 178.928 176.600 0.036 0.000 1.049 197 K CA 0.637 56.925 56.287 0.002 0.000 0.932 197 K CB -0.735 31.653 32.500 -0.185 0.000 0.717 197 K HN 0.075 nan 8.250 nan 0.000 0.441 198 L N 0.535 121.778 121.223 0.034 0.000 2.189 198 L HA -0.254 4.086 4.340 0.001 0.000 0.214 198 L C 2.032 178.925 176.870 0.039 0.000 1.097 198 L CA 1.455 56.324 54.840 0.049 0.000 0.764 198 L CB -0.241 41.818 42.059 0.001 0.000 0.900 198 L HN 0.193 nan 8.230 nan 0.000 0.436 199 K N -0.804 119.599 120.400 0.006 0.000 2.243 199 K HA -0.060 4.261 4.320 0.001 0.000 0.201 199 K C 1.330 177.875 176.600 -0.091 0.000 1.051 199 K CA 0.803 57.076 56.287 -0.023 0.000 0.970 199 K CB 0.069 32.564 32.500 -0.008 0.000 0.755 199 K HN 0.306 nan 8.250 nan 0.000 0.465 200 D N -0.224 120.060 120.400 -0.192 0.000 2.240 200 D HA -0.060 4.580 4.640 0.001 0.000 0.206 200 D C 1.160 177.138 176.300 -0.535 0.000 0.963 200 D CA 1.075 54.829 54.000 -0.410 0.000 0.863 200 D CB 0.167 40.589 40.800 -0.629 0.000 0.973 200 D HN 0.221 nan 8.370 nan 0.000 0.501 201 Y N -0.338 119.902 120.300 -0.100 0.000 2.449 201 Y HA 0.165 4.715 4.550 0.001 0.000 0.254 201 Y C 1.592 177.460 175.900 -0.053 0.000 1.140 201 Y CA 0.086 58.088 58.100 -0.163 0.000 1.272 201 Y CB 0.508 38.865 38.460 -0.172 0.000 1.114 201 Y HN -0.132 nan 8.280 nan 0.000 0.525 202 L N -1.085 120.204 121.223 0.110 0.000 2.685 202 L HA 0.210 4.551 4.340 0.001 0.000 0.235 202 L C 0.465 177.351 176.870 0.027 0.000 1.070 202 L CA 0.182 55.081 54.840 0.097 0.000 0.888 202 L CB -0.333 41.793 42.059 0.112 0.000 1.203 202 L HN 0.179 nan 8.230 nan 0.000 0.499 203 N N -0.999 117.695 118.700 -0.010 0.000 2.816 203 N HA -0.173 4.567 4.740 0.001 0.000 0.247 203 N C -0.583 174.918 175.510 -0.016 0.000 1.100 203 N CA 0.108 53.144 53.050 -0.024 0.000 0.687 203 N CB -0.922 37.558 38.487 -0.012 0.000 1.003 203 N HN 0.237 nan 8.380 nan 0.000 0.554 204 C N 1.237 120.531 119.300 -0.011 0.000 2.239 204 C HA 0.310 4.771 4.460 0.001 0.000 0.323 204 C C 2.159 177.149 174.990 0.000 0.000 1.205 204 C CA -0.747 58.265 59.018 -0.009 0.000 1.584 204 C CB 0.045 27.781 27.740 -0.007 0.000 2.201 204 C HN 0.377 nan 8.230 nan 0.000 0.475 205 V N 0.672 120.587 119.914 0.001 0.000 3.444 205 V HA 0.055 4.175 4.120 0.001 0.000 0.271 205 V C 0.666 176.779 176.094 0.032 0.000 1.188 205 V CA 1.182 63.490 62.300 0.013 0.000 1.168 205 V CB -1.010 30.819 31.823 0.009 0.000 0.810 205 V HN 0.851 nan 8.190 nan 0.000 0.500 206 K N -0.118 120.303 120.400 0.035 0.000 2.525 206 K HA 0.626 4.947 4.320 0.001 0.000 0.254 206 K C -1.966 174.667 176.600 0.055 0.000 0.934 206 K CA -0.605 55.719 56.287 0.061 0.000 0.802 206 K CB 3.029 35.568 32.500 0.064 0.000 1.295 206 K HN -0.021 nan 8.250 nan 0.000 0.433 207 V N 5.946 125.906 119.914 0.076 0.000 2.407 207 V HA 0.453 4.573 4.120 0.001 0.000 0.291 207 V C -1.484 174.599 176.094 -0.019 0.000 1.018 207 V CA -0.845 61.430 62.300 -0.041 0.000 0.842 207 V CB 1.251 32.999 31.823 -0.125 0.000 0.996 207 V HN 0.688 nan 8.190 nan 0.000 0.426 208 L N 7.737 128.955 121.223 -0.008 0.000 2.281 208 L HA 0.467 4.808 4.340 0.001 0.000 0.285 208 L C -0.645 176.270 176.870 0.076 0.000 1.074 208 L CA 0.363 55.324 54.840 0.202 0.000 0.817 208 L CB 0.933 43.147 42.059 0.258 0.000 1.168 208 L HN 0.703 nan 8.230 nan 0.000 0.434 209 W N 4.511 125.974 121.300 0.271 0.000 2.309 209 W HA 0.506 5.166 4.660 0.001 0.000 0.332 209 W C -0.066 176.100 176.519 -0.587 0.000 0.962 209 W CA -0.629 56.688 57.345 -0.047 0.000 1.497 209 W CB 0.683 30.130 29.460 -0.022 0.000 1.308 209 W HN 0.181 nan 8.180 nan 0.000 0.384 210 V N 3.024 122.692 119.914 -0.411 0.000 3.237 210 V HA -0.023 4.097 4.120 0.001 0.000 0.305 210 V C 1.115 176.995 176.094 -0.356 0.000 1.096 210 V CA 0.156 62.061 62.300 -0.660 0.000 1.130 210 V CB 1.550 33.228 31.823 -0.242 0.000 1.048 210 V HN 0.522 nan 8.190 nan 0.000 0.484 211 K N 0.865 121.073 120.400 -0.319 0.000 2.536 211 K HA 0.347 4.667 4.320 0.001 0.000 0.203 211 K C -0.708 175.841 176.600 -0.085 0.000 1.063 211 K CA -0.079 56.110 56.287 -0.164 0.000 1.063 211 K CB 0.325 32.725 32.500 -0.167 0.000 0.843 211 K HN 0.926 nan 8.250 nan 0.000 0.521 212 D N -1.938 118.420 120.400 -0.069 0.000 2.683 212 D HA 0.385 5.025 4.640 0.001 0.000 0.246 212 D C -1.298 174.975 176.300 -0.045 0.000 1.238 212 D CA -0.511 53.459 54.000 -0.049 0.000 0.759 212 D CB 1.887 42.659 40.800 -0.046 0.000 1.349 212 D HN 0.138 nan 8.370 nan 0.000 0.426 213 G N -0.439 108.331 108.800 -0.050 0.000 2.730 213 G HA2 0.529 4.489 3.960 0.001 0.000 0.289 213 G HA3 0.529 4.489 3.960 0.001 0.000 0.289 213 G C 0.090 174.949 174.900 -0.069 0.000 1.341 213 G CA -0.883 44.183 45.100 -0.056 0.000 0.932 213 G HN 0.635 nan 8.290 nan 0.000 0.481 214 I N -2.564 117.943 120.570 -0.104 0.000 3.858 214 I HA 0.397 4.567 4.170 0.001 0.000 0.325 214 I C -0.630 175.419 176.117 -0.113 0.000 1.403 214 I CA -0.135 61.099 61.300 -0.109 0.000 1.169 214 I CB 0.414 38.166 38.000 -0.414 0.000 1.077 214 I HN -0.009 nan 8.210 nan 0.000 0.403 215 D N 2.107 122.426 120.400 -0.135 0.000 2.943 215 D HA 0.216 4.856 4.640 0.001 0.000 0.347 215 D C -1.692 174.491 176.300 -0.196 0.000 1.305 215 D CA -1.151 52.745 54.000 -0.173 0.000 0.870 215 D CB 1.022 41.684 40.800 -0.230 0.000 1.081 215 D HN 0.125 nan 8.370 nan 0.000 0.492 216 P HA -0.205 nan 4.420 nan 0.000 0.221 216 P C 0.488 177.451 177.300 -0.560 0.000 1.160 216 P CA 1.653 64.479 63.100 -0.456 0.000 0.933 216 P CB 0.107 31.505 31.700 -0.503 0.000 0.793 217 Y N -3.143 117.113 120.300 -0.074 0.000 2.675 217 Y HA 0.279 4.829 4.550 0.001 0.000 0.248 217 Y C 1.889 177.689 175.900 -0.167 0.000 1.161 217 Y CA -0.544 57.504 58.100 -0.087 0.000 1.203 217 Y CB -0.039 38.387 38.460 -0.055 0.000 1.262 217 Y HN 0.024 nan 8.280 nan 0.000 0.544 218 E N 0.354 120.478 120.200 -0.126 0.000 2.118 218 E HA -0.064 4.287 4.350 0.001 0.000 0.203 218 E C 1.793 178.133 176.600 -0.433 0.000 0.958 218 E CA 1.206 57.437 56.400 -0.281 0.000 0.957 218 E CB 0.100 29.589 29.700 -0.351 0.000 1.205 218 E HN 0.220 nan 8.360 nan 0.000 0.494 219 T N -0.841 113.355 114.554 -0.597 0.000 3.118 219 T HA 0.014 4.364 4.350 0.001 0.000 0.260 219 T C 0.359 174.723 174.700 -0.560 0.000 1.139 219 T CA 0.627 62.210 62.100 -0.861 0.000 1.085 219 T CB -0.181 67.965 68.868 -1.205 0.000 0.934 219 T HN 0.307 nan 8.240 nan 0.000 0.518 220 N N 1.076 119.571 118.700 -0.342 0.000 2.815 220 N HA -0.117 4.623 4.740 0.001 0.000 0.248 220 N C 0.612 176.062 175.510 -0.100 0.000 1.110 220 N CA 0.984 53.923 53.050 -0.184 0.000 0.699 220 N CB -1.829 36.505 38.487 -0.256 0.000 1.040 220 N HN 1.149 nan 8.380 nan 0.000 0.555 221 G N 0.246 108.958 108.800 -0.147 0.000 2.368 221 G HA2 -0.305 3.655 3.960 0.001 0.000 0.290 221 G HA3 -0.305 3.655 3.960 0.001 0.000 0.290 221 G C -0.118 174.801 174.900 0.031 0.000 1.098 221 G CA 0.288 45.346 45.100 -0.070 0.000 1.073 221 G HN 0.820 nan 8.290 nan 0.000 0.511 222 H N -1.295 117.716 119.070 -0.098 0.000 2.757 222 H HA 0.314 4.870 4.556 0.001 0.000 0.370 222 H C 1.638 176.926 175.328 -0.067 0.000 1.172 222 H CA 0.033 56.033 56.048 -0.079 0.000 1.426 222 H CB 1.432 31.144 29.762 -0.084 0.000 1.438 222 H HN 0.223 nan 8.280 nan 0.000 0.612 223 I N 1.291 121.882 120.570 0.034 0.000 3.226 223 I HA -0.152 4.018 4.170 0.001 0.000 0.277 223 I C 1.284 177.451 176.117 0.083 0.000 1.243 223 I CA 0.436 61.752 61.300 0.027 0.000 1.459 223 I CB 0.001 38.005 38.000 0.006 0.000 1.093 223 I HN 0.680 nan 8.210 nan 0.000 0.453 224 D N -0.541 119.884 120.400 0.043 0.000 2.355 224 D HA -0.126 4.514 4.640 0.001 0.000 0.253 224 D C 0.616 176.984 176.300 0.114 0.000 1.187 224 D CA 0.532 54.626 54.000 0.157 0.000 0.900 224 D CB -0.051 40.839 40.800 0.151 0.000 0.915 224 D HN 0.323 nan 8.370 nan 0.000 0.516 225 D N -1.213 119.218 120.400 0.051 0.000 2.457 225 D HA -0.002 4.638 4.640 0.001 0.000 0.254 225 D C 2.048 178.323 176.300 -0.041 0.000 1.097 225 D CA 0.607 54.596 54.000 -0.018 0.000 0.870 225 D CB 0.965 41.719 40.800 -0.077 0.000 1.253 225 D HN 0.164 nan 8.370 nan 0.000 0.500 226 V N -2.263 117.643 119.914 -0.013 0.000 2.922 226 V HA 0.722 4.843 4.120 0.001 0.000 0.242 226 V C 0.760 176.872 176.094 0.030 0.000 1.094 226 V CA 0.720 63.018 62.300 -0.003 0.000 1.106 226 V CB 0.146 31.965 31.823 -0.007 0.000 0.799 226 V HN 0.088 nan 8.190 nan 0.000 0.474 227 A N -0.861 121.972 122.820 0.022 0.000 2.557 227 A HA 0.894 5.214 4.320 0.001 0.000 0.292 227 A C -0.668 176.848 177.584 -0.114 0.000 1.139 227 A CA -0.048 51.974 52.037 -0.026 0.000 0.665 227 A CB 1.254 20.228 19.000 -0.044 0.000 1.285 227 A HN 1.836 nan 8.150 nan 0.000 0.433 228 C N -3.142 116.009 119.300 -0.248 0.000 3.167 228 C HA 0.710 5.170 4.460 0.001 0.000 0.348 228 C C -1.676 173.131 174.990 -0.305 0.000 1.394 228 C CA -1.111 57.611 59.018 -0.493 0.000 1.204 228 C CB -0.175 26.971 27.740 -0.991 0.000 1.467 228 C HN 1.016 nan 8.230 nan 0.000 0.446 229 F N 2.346 122.222 119.950 -0.124 0.000 2.371 229 F HA 0.516 5.043 4.527 0.001 0.000 0.363 229 F C 1.545 177.472 175.800 0.211 0.000 1.122 229 F CA -0.690 57.352 58.000 0.070 0.000 1.129 229 F CB 1.247 40.361 39.000 0.190 0.000 1.173 229 F HN 0.640 nan 8.300 nan 0.000 0.489 230 I N 0.483 121.178 120.570 0.208 0.000 3.419 230 I HA 0.292 4.463 4.170 0.001 0.000 0.286 230 I C 0.495 176.506 176.117 -0.177 0.000 1.268 230 I CA 0.297 61.700 61.300 0.172 0.000 1.414 230 I CB 0.058 37.896 38.000 -0.270 0.000 1.074 230 I HN 0.520 nan 8.210 nan 0.000 0.457 231 R N 1.708 122.077 120.500 -0.219 0.000 2.833 231 R HA 0.262 4.603 4.340 0.001 0.000 0.259 231 R C -3.057 173.162 176.300 -0.135 0.000 1.047 231 R CA -1.171 54.576 56.100 -0.589 0.000 0.916 231 R CB 1.406 31.430 30.300 -0.461 0.000 1.259 231 R HN -0.258 nan 8.270 nan 0.000 0.482 232 P HA 0.017 nan 4.420 nan 0.000 0.252 232 P C 0.344 177.678 177.300 0.057 0.000 1.183 232 P CA 1.716 64.835 63.100 0.031 0.000 0.973 232 P CB 0.444 32.160 31.700 0.027 0.000 0.990 233 G N 3.482 112.413 108.800 0.218 0.000 2.697 233 G HA2 -0.154 3.806 3.960 0.001 0.000 0.200 233 G HA3 -0.154 3.806 3.960 0.001 0.000 0.200 233 G C -0.197 174.766 174.900 0.105 0.000 1.106 233 G CA -0.465 44.732 45.100 0.161 0.000 0.748 233 G HN 0.499 nan 8.290 nan 0.000 0.503 234 E N 0.766 120.976 120.200 0.016 0.000 2.266 234 E HA 0.558 4.908 4.350 0.001 0.000 0.277 234 E C 0.223 176.708 176.600 -0.192 0.000 1.018 234 E CA -0.111 56.206 56.400 -0.138 0.000 0.840 234 E CB 2.614 32.163 29.700 -0.253 0.000 1.082 234 E HN 0.905 nan 8.360 nan 0.000 0.395 235 V N -1.460 118.258 119.914 -0.326 0.000 3.156 235 V HA 0.935 5.056 4.120 0.001 0.000 0.311 235 V C -0.688 175.221 176.094 -0.309 0.000 1.208 235 V CA -0.915 61.164 62.300 -0.367 0.000 1.063 235 V CB 1.528 33.033 31.823 -0.530 0.000 1.098 235 V HN 0.739 nan 8.190 nan 0.000 0.452 236 A N -0.384 122.326 122.820 -0.184 0.000 2.309 236 A HA 0.971 5.291 4.320 0.001 0.000 0.317 236 A C -0.499 177.064 177.584 -0.034 0.000 1.134 236 A CA -0.144 51.872 52.037 -0.036 0.000 0.866 236 A CB 1.525 20.614 19.000 0.148 0.000 1.329 236 A HN 2.293 nan 8.150 nan 0.000 0.477 237 C N 0.769 120.103 119.300 0.057 0.000 3.259 237 C HA 0.423 4.884 4.460 0.001 0.000 0.431 237 C C -0.899 174.208 174.990 0.196 0.000 0.967 237 C CA -0.796 58.267 59.018 0.076 0.000 1.175 237 C CB -0.552 27.169 27.740 -0.031 0.000 1.566 237 C HN 1.083 nan 8.230 nan 0.000 0.615 238 I N 2.717 123.412 120.570 0.208 0.000 2.754 238 I HA 0.541 4.711 4.170 0.001 0.000 0.285 238 I C -0.759 175.584 176.117 0.376 0.000 1.166 238 I CA 0.182 61.639 61.300 0.261 0.000 1.417 238 I CB 0.633 38.749 38.000 0.193 0.000 1.382 238 I HN 0.779 nan 8.210 nan 0.000 0.588 239 Y N 3.739 124.168 120.300 0.215 0.000 2.348 239 Y HA 0.432 4.983 4.550 0.001 0.000 0.321 239 Y C -0.715 175.279 175.900 0.156 0.000 1.163 239 Y CA -0.460 57.760 58.100 0.200 0.000 1.070 239 Y CB 1.778 40.383 38.460 0.241 0.000 1.250 239 Y HN 0.899 nan 8.280 nan 0.000 0.425 240 T N 3.486 117.856 114.554 -0.306 0.000 2.906 240 T HA 0.337 4.687 4.350 0.001 0.000 0.295 240 T C -0.347 174.203 174.700 -0.250 0.000 1.075 240 T CA -0.461 61.545 62.100 -0.156 0.000 1.005 240 T CB 1.423 70.279 68.868 -0.019 0.000 1.136 240 T HN 0.761 nan 8.240 nan 0.000 0.498 241 D N 0.848 121.193 120.400 -0.092 0.000 2.389 241 D HA 0.072 4.712 4.640 0.001 0.000 0.206 241 D C -0.148 176.081 176.300 -0.119 0.000 1.055 241 D CA -0.030 53.949 54.000 -0.035 0.000 0.856 241 D CB 0.389 41.193 40.800 0.006 0.000 0.957 241 D HN 0.535 nan 8.370 nan 0.000 0.509 242 D N 1.886 122.224 120.400 -0.102 0.000 2.356 242 D HA -0.032 4.609 4.640 0.001 0.000 0.272 242 D C 0.782 176.866 176.300 -0.360 0.000 1.337 242 D CA 0.222 54.128 54.000 -0.157 0.000 0.970 242 D CB 0.573 41.331 40.800 -0.069 0.000 1.092 242 D HN 0.024 nan 8.370 nan 0.000 0.516 243 K N 2.178 122.226 120.400 -0.586 0.000 2.589 243 K HA -0.048 4.272 4.320 0.001 0.000 0.192 243 K C 0.518 176.877 176.600 -0.401 0.000 1.029 243 K CA 0.515 56.247 56.287 -0.925 0.000 1.031 243 K CB 0.563 32.657 32.500 -0.677 0.000 0.821 243 K HN 0.285 nan 8.250 nan 0.000 0.502 244 E N -0.196 119.882 120.200 -0.203 0.000 2.660 244 E HA 0.022 4.372 4.350 0.001 0.000 0.216 244 E C -0.738 175.849 176.600 -0.022 0.000 0.986 244 E CA -0.065 56.281 56.400 -0.089 0.000 1.037 244 E CB 0.181 29.839 29.700 -0.071 0.000 1.041 244 E HN 0.239 nan 8.360 nan 0.000 0.480 245 H N 2.759 121.773 119.070 -0.093 0.000 2.580 245 H HA 0.150 4.707 4.556 0.001 0.000 0.322 245 H C -1.382 173.884 175.328 -0.103 0.000 1.082 245 H CA -1.812 54.183 56.048 -0.087 0.000 1.383 245 H CB 1.316 31.063 29.762 -0.024 0.000 1.450 245 H HN -0.209 nan 8.280 nan 0.000 0.505 246 P HA -0.210 nan 4.420 nan 0.000 0.218 246 P C 0.300 177.278 177.300 -0.537 0.000 1.146 246 P CA 1.319 64.008 63.100 -0.684 0.000 0.820 246 P CB 0.121 31.277 31.700 -0.906 0.000 0.778 247 F N -3.385 116.367 119.950 -0.331 0.000 2.695 247 F HA 0.164 4.691 4.527 0.001 0.000 0.303 247 F C 2.280 178.122 175.800 0.070 0.000 1.091 247 F CA -1.409 56.553 58.000 -0.063 0.000 1.300 247 F CB -1.474 37.541 39.000 0.025 0.000 1.071 247 F HN -0.187 nan 8.300 nan 0.000 0.578 248 Y N 1.952 122.329 120.300 0.128 0.000 1.940 248 Y HA -0.391 4.159 4.550 0.001 0.000 0.250 248 Y C 2.415 178.342 175.900 0.046 0.000 1.132 248 Y CA 2.314 60.460 58.100 0.077 0.000 1.079 248 Y CB -0.768 37.707 38.460 0.025 0.000 0.940 248 Y HN 0.103 nan 8.280 nan 0.000 0.490 249 Q N -0.439 119.206 119.800 -0.257 0.000 2.112 249 Q HA -0.264 4.076 4.340 0.001 0.000 0.206 249 Q C 1.977 177.879 176.000 -0.163 0.000 0.987 249 Q CA 2.204 57.815 55.803 -0.321 0.000 0.858 249 Q CB -0.244 28.460 28.738 -0.056 0.000 0.905 249 Q HN 0.640 nan 8.270 nan 0.000 0.420 250 E N 0.788 120.963 120.200 -0.043 0.000 2.077 250 E HA -0.178 4.172 4.350 0.001 0.000 0.193 250 E C 1.831 178.436 176.600 0.007 0.000 0.989 250 E CA 1.282 57.679 56.400 -0.006 0.000 0.800 250 E CB -0.291 29.427 29.700 0.030 0.000 0.746 250 E HN 0.387 nan 8.360 nan 0.000 0.452 251 A N 1.221 124.054 122.820 0.022 0.000 1.877 251 A HA -0.225 4.095 4.320 0.001 0.000 0.216 251 A C 2.112 179.762 177.584 0.109 0.000 1.186 251 A CA 1.741 53.826 52.037 0.080 0.000 0.620 251 A CB -0.424 18.643 19.000 0.112 0.000 0.822 251 A HN 0.117 nan 8.150 nan 0.000 0.443 252 K N -0.449 119.908 120.400 -0.071 0.000 2.025 252 K HA -0.059 4.261 4.320 0.001 0.000 0.207 252 K C 2.177 178.837 176.600 0.100 0.000 1.049 252 K CA 1.095 57.382 56.287 0.000 0.000 0.933 252 K CB -0.321 31.976 32.500 -0.339 0.000 0.714 252 K HN 0.364 nan 8.250 nan 0.000 0.438 253 A N 0.958 123.786 122.820 0.013 0.000 1.986 253 A HA -0.169 4.151 4.320 0.001 0.000 0.220 253 A C 2.223 179.889 177.584 0.137 0.000 1.171 253 A CA 2.022 54.094 52.037 0.059 0.000 0.640 253 A CB -0.633 18.372 19.000 0.009 0.000 0.811 253 A HN 0.489 nan 8.150 nan 0.000 0.451 254 A N -1.828 121.077 122.820 0.142 0.000 1.874 254 A HA 0.019 4.339 4.320 0.001 0.000 0.214 254 A C 2.118 179.861 177.584 0.266 0.000 1.189 254 A CA 1.421 53.563 52.037 0.176 0.000 0.615 254 A CB -0.777 18.294 19.000 0.118 0.000 0.830 254 A HN 0.600 nan 8.150 nan 0.000 0.443 255 Y N 1.574 121.967 120.300 0.154 0.000 2.165 255 Y HA -0.230 4.321 4.550 0.001 0.000 0.286 255 Y C 1.910 177.870 175.900 0.100 0.000 1.155 255 Y CA 1.954 60.134 58.100 0.133 0.000 1.164 255 Y CB -0.203 38.376 38.460 0.198 0.000 0.978 255 Y HN 0.388 nan 8.280 nan 0.000 0.513 256 D N -0.752 119.887 120.400 0.399 0.000 2.144 256 D HA -0.220 4.420 4.640 0.001 0.000 0.199 256 D C 2.073 178.497 176.300 0.207 0.000 0.984 256 D CA 1.480 55.642 54.000 0.270 0.000 0.834 256 D CB -0.758 40.159 40.800 0.194 0.000 0.955 256 D HN 0.424 nan 8.370 nan 0.000 0.465 257 F N 1.274 121.275 119.950 0.086 0.000 2.113 257 F HA -0.160 4.367 4.527 0.001 0.000 0.297 257 F C 2.035 177.847 175.800 0.020 0.000 1.103 257 F CA 0.802 58.834 58.000 0.053 0.000 1.248 257 F CB -0.229 38.803 39.000 0.054 0.000 0.999 257 F HN -0.181 nan 8.300 nan 0.000 0.475 258 L N 0.765 122.018 121.223 0.050 0.000 1.970 258 L HA -0.243 4.097 4.340 0.001 0.000 0.212 258 L C 2.957 179.698 176.870 -0.215 0.000 1.071 258 L CA 2.345 57.105 54.840 -0.133 0.000 0.751 258 L CB -1.537 40.448 42.059 -0.124 0.000 0.889 258 L HN 0.380 nan 8.230 nan 0.000 0.432 259 S N -1.565 114.040 115.700 -0.158 0.000 2.402 259 S HA -0.237 4.233 4.470 0.001 0.000 0.233 259 S C 1.662 176.208 174.600 -0.090 0.000 1.030 259 S CA 1.042 59.178 58.200 -0.107 0.000 1.003 259 S CB -0.469 62.745 63.200 0.025 0.000 0.813 259 S HN 0.516 nan 8.310 nan 0.000 0.477 260 Q N 0.537 120.267 119.800 -0.115 0.000 2.320 260 Q HA 0.289 4.629 4.340 0.001 0.000 0.201 260 Q C -0.069 175.810 176.000 -0.201 0.000 0.910 260 Q CA 0.325 56.056 55.803 -0.120 0.000 0.946 260 Q CB 0.186 28.873 28.738 -0.084 0.000 1.062 260 Q HN 0.600 nan 8.270 nan 0.000 0.503 261 Q N 0.076 119.711 119.800 -0.276 0.000 2.309 261 Q HA 0.344 4.685 4.340 0.001 0.000 0.264 261 Q C -0.511 175.400 176.000 -0.149 0.000 1.008 261 Q CA -0.117 55.510 55.803 -0.293 0.000 0.853 261 Q CB 2.392 30.804 28.738 -0.543 0.000 1.314 261 Q HN -0.046 nan 8.270 nan 0.000 0.448 262 T N 0.514 115.016 114.554 -0.086 0.000 2.940 262 T HA 0.431 4.782 4.350 0.001 0.000 0.288 262 T C -0.475 174.238 174.700 0.021 0.000 1.033 262 T CA -0.552 61.534 62.100 -0.024 0.000 1.033 262 T CB 0.891 69.750 68.868 -0.015 0.000 1.079 262 T HN 0.612 nan 8.240 nan 0.000 0.496 263 D N 1.784 122.219 120.400 0.057 0.000 2.496 263 D HA 0.597 5.238 4.640 0.001 0.000 0.283 263 D C 1.551 177.882 176.300 0.051 0.000 1.214 263 D CA -0.081 53.972 54.000 0.088 0.000 1.089 263 D CB -0.166 40.711 40.800 0.129 0.000 1.141 263 D HN 0.532 nan 8.370 nan 0.000 0.580 264 A N -0.405 122.439 122.820 0.039 0.000 1.832 264 A HA -0.127 4.194 4.320 0.001 0.000 0.214 264 A C 1.927 179.520 177.584 0.016 0.000 1.200 264 A CA 1.266 53.317 52.037 0.023 0.000 0.610 264 A CB -0.887 18.119 19.000 0.009 0.000 0.842 264 A HN 0.507 nan 8.150 nan 0.000 0.444 265 K N -1.356 119.050 120.400 0.010 0.000 2.442 265 K HA -0.014 4.306 4.320 0.001 0.000 0.199 265 K C 1.296 177.901 176.600 0.009 0.000 1.044 265 K CA 0.735 57.026 56.287 0.007 0.000 0.941 265 K CB -0.181 32.321 32.500 0.002 0.000 0.759 265 K HN 0.767 nan 8.250 nan 0.000 0.472 266 G N 1.713 110.521 108.800 0.015 0.000 2.339 266 G HA2 -0.279 3.682 3.960 0.001 0.000 0.209 266 G HA3 -0.279 3.682 3.960 0.001 0.000 0.209 266 G C -0.039 174.867 174.900 0.010 0.000 1.015 266 G CA -0.077 45.029 45.100 0.011 0.000 0.635 266 G HN 0.397 nan 8.290 nan 0.000 0.499 267 R N 1.939 122.446 120.500 0.012 0.000 2.698 267 R HA 0.418 4.758 4.340 0.001 0.000 0.266 267 R C -2.270 174.036 176.300 0.010 0.000 1.026 267 R CA -0.387 55.719 56.100 0.009 0.000 1.102 267 R CB -0.111 30.195 30.300 0.011 0.000 0.978 267 R HN 0.313 nan 8.270 nan 0.000 0.436 268 P HA 0.069 nan 4.420 nan 0.000 0.276 268 P C -0.790 176.501 177.300 -0.015 0.000 1.244 268 P CA -0.531 62.560 63.100 -0.015 0.000 0.801 268 P CB 0.656 32.344 31.700 -0.021 0.000 1.006 269 L N 2.201 123.400 121.223 -0.040 0.000 2.282 269 L HA 0.244 4.584 4.340 0.001 0.000 0.287 269 L C 1.359 178.181 176.870 -0.079 0.000 1.075 269 L CA 0.146 54.950 54.840 -0.060 0.000 0.839 269 L CB -0.231 41.760 42.059 -0.113 0.000 1.219 269 L HN 0.332 nan 8.230 nan 0.000 0.434 270 K N 3.642 124.012 120.400 -0.051 0.000 2.021 270 K HA 0.138 4.458 4.320 0.001 0.000 0.238 270 K C -0.523 176.072 176.600 -0.009 0.000 1.149 270 K CA -0.301 55.975 56.287 -0.019 0.000 1.105 270 K CB -0.048 32.462 32.500 0.017 0.000 1.246 270 K HN 0.349 nan 8.250 nan 0.000 0.307 271 V N 4.640 124.498 119.914 -0.094 0.000 2.673 271 V HA -0.041 4.079 4.120 0.001 0.000 0.303 271 V C 0.807 176.901 176.094 -0.001 0.000 1.046 271 V CA 0.251 62.438 62.300 -0.187 0.000 1.126 271 V CB 0.159 31.682 31.823 -0.500 0.000 0.934 271 V HN 0.696 nan 8.190 nan 0.000 0.487 272 H N 3.248 122.195 119.070 -0.204 0.000 2.748 272 H HA 0.630 5.187 4.556 0.001 0.000 0.315 272 H C -0.320 174.985 175.328 -0.038 0.000 1.429 272 H CA -1.086 54.898 56.048 -0.106 0.000 1.444 272 H CB 1.902 31.610 29.762 -0.090 0.000 1.827 272 H HN 0.525 nan 8.280 nan 0.000 0.754 276 V N -0.268 119.836 119.914 0.317 0.000 2.815 276 V HA 0.909 5.029 4.120 0.001 0.000 0.314 276 V C 0.571 176.871 176.094 0.343 0.000 1.064 276 V CA 0.259 62.789 62.300 0.383 0.000 0.952 276 V CB 1.123 33.157 31.823 0.350 0.000 1.020 276 V HN 1.631 nan 8.190 nan 0.000 0.439 277 T N 0.089 114.858 114.554 0.358 0.000 2.855 277 T HA 0.177 4.527 4.350 0.001 0.000 0.322 277 T C 0.486 175.249 174.700 0.105 0.000 1.088 277 T CA 0.427 62.692 62.100 0.275 0.000 1.104 277 T CB 0.584 69.540 68.868 0.148 0.000 0.996 277 T HN 0.911 nan 8.240 nan 0.000 0.549 278 K N -0.337 120.108 120.400 0.076 0.000 2.355 278 K HA 0.209 4.529 4.320 0.001 0.000 0.198 278 K C -0.041 176.570 176.600 0.019 0.000 1.039 278 K CA 0.267 56.558 56.287 0.007 0.000 1.075 278 K CB 0.549 33.055 32.500 0.010 0.000 0.870 278 K HN 0.589 nan 8.250 nan 0.000 0.540 279 E N 1.541 121.747 120.200 0.010 0.000 2.281 279 E HA 0.232 4.582 4.350 0.001 0.000 0.266 279 E C -2.724 173.784 176.600 -0.153 0.000 0.893 279 E CA -2.154 54.195 56.400 -0.084 0.000 0.798 279 E CB 1.747 31.389 29.700 -0.097 0.000 1.245 279 E HN 0.068 nan 8.360 nan 0.000 0.410 280 P HA 0.108 nan 4.420 nan 0.000 0.271 280 P C -0.058 177.034 177.300 -0.347 0.000 1.218 280 P CA -0.341 62.625 63.100 -0.223 0.000 0.780 280 P CB 0.605 32.211 31.700 -0.156 0.000 0.901 281 C N 3.269 122.457 119.300 -0.186 0.000 2.648 281 C HA 0.061 4.521 4.460 0.001 0.000 0.406 281 C C 0.427 175.518 174.990 0.169 0.000 1.406 281 C CA -0.128 58.864 59.018 -0.043 0.000 1.610 281 C CB -2.287 25.409 27.740 -0.073 0.000 2.451 281 C HN 0.390 nan 8.230 nan 0.000 0.608 282 Y N 3.605 124.016 120.300 0.184 0.000 2.504 282 Y HA 0.254 4.805 4.550 0.001 0.000 0.351 282 Y C 0.609 176.547 175.900 0.063 0.000 0.988 282 Y CA -0.881 57.284 58.100 0.109 0.000 1.239 282 Y CB 0.015 38.510 38.460 0.059 0.000 1.128 282 Y HN 0.528 nan 8.280 nan 0.000 0.525 283 L N 5.175 126.480 121.223 0.137 0.000 2.559 283 L HA 0.012 4.352 4.340 0.001 0.000 0.274 283 L C -0.245 176.505 176.870 -0.200 0.000 1.205 283 L CA 0.929 55.619 54.840 -0.250 0.000 0.907 283 L CB 0.123 42.096 42.059 -0.144 0.000 1.153 283 L HN 0.743 nan 8.230 nan 0.000 0.490 284 Q N 3.484 123.097 119.800 -0.313 0.000 2.359 284 Q HA 0.303 4.643 4.340 0.001 0.000 0.275 284 Q C -0.216 175.702 176.000 -0.137 0.000 1.082 284 Q CA -0.827 54.887 55.803 -0.147 0.000 0.849 284 Q CB 1.545 30.241 28.738 -0.070 0.000 1.377 284 Q HN 0.567 nan 8.270 nan 0.000 0.452 285 E N -0.828 119.331 120.200 -0.068 0.000 2.440 285 E HA -0.289 4.061 4.350 0.001 0.000 0.246 285 E C 0.209 176.784 176.600 -0.042 0.000 1.165 285 E CA 0.794 57.171 56.400 -0.039 0.000 0.726 285 E CB -1.909 27.780 29.700 -0.018 0.000 1.271 285 E HN 0.785 nan 8.360 nan 0.000 0.397 286 A N 0.197 122.982 122.820 -0.058 0.000 2.125 286 A HA 0.115 4.436 4.320 0.001 0.000 0.219 286 A C 2.452 180.028 177.584 -0.014 0.000 1.156 286 A CA 1.690 53.697 52.037 -0.049 0.000 0.671 286 A CB -0.183 18.778 19.000 -0.064 0.000 0.794 286 A HN 0.540 nan 8.150 nan 0.000 0.459 287 A N -0.046 122.772 122.820 -0.004 0.000 1.969 287 A HA -0.076 4.245 4.320 0.001 0.000 0.218 287 A C 2.222 179.840 177.584 0.056 0.000 1.169 287 A CA 2.039 54.090 52.037 0.023 0.000 0.635 287 A CB -1.226 17.785 19.000 0.018 0.000 0.810 287 A HN 0.809 nan 8.150 nan 0.000 0.445 288 T N -2.017 112.565 114.554 0.046 0.000 3.284 288 T HA 0.285 4.635 4.350 0.001 0.000 0.252 288 T C 0.413 175.156 174.700 0.072 0.000 1.144 288 T CA 0.136 62.273 62.100 0.061 0.000 1.021 288 T CB -0.689 68.212 68.868 0.056 0.000 0.984 288 T HN 0.307 nan 8.240 nan 0.000 0.545 289 I N 3.193 123.807 120.570 0.073 0.000 2.313 289 I HA 0.221 4.391 4.170 0.001 0.000 0.286 289 I C -0.477 175.716 176.117 0.126 0.000 1.091 289 I CA -0.980 60.365 61.300 0.076 0.000 1.216 289 I CB 0.325 38.349 38.000 0.041 0.000 1.434 289 I HN 0.107 nan 8.210 nan 0.000 0.487 290 D N 5.398 125.863 120.400 0.109 0.000 2.563 290 D HA -0.086 4.554 4.640 0.001 0.000 0.229 290 D C -0.526 175.866 176.300 0.152 0.000 1.159 290 D CA 0.953 55.011 54.000 0.096 0.000 0.869 290 D CB 0.395 41.202 40.800 0.011 0.000 1.203 290 D HN 0.370 nan 8.370 nan 0.000 0.478 291 Y N -1.631 118.679 120.300 0.016 0.000 2.409 291 Y HA 0.528 5.078 4.550 0.001 0.000 0.343 291 Y C -0.081 175.834 175.900 0.024 0.000 0.973 291 Y CA -1.434 56.675 58.100 0.015 0.000 1.064 291 Y CB 0.125 38.589 38.460 0.006 0.000 1.207 291 Y HN 0.078 nan 8.280 nan 0.000 0.452 301 G N 1.931 110.681 108.800 -0.082 0.000 2.184 301 G HA2 -0.318 3.642 3.960 0.001 0.000 0.264 301 G HA3 -0.318 3.642 3.960 0.001 0.000 0.264 301 G C 0.172 175.025 174.900 -0.079 0.000 0.975 301 G CA 0.935 45.968 45.100 -0.113 0.000 0.642 301 G HN 0.682 nan 8.290 nan 0.000 0.536 305 I N 0.622 121.191 120.570 -0.003 0.000 2.932 305 I HA 0.301 4.472 4.170 0.001 0.000 0.295 305 I C 0.966 176.969 176.117 -0.190 0.000 1.227 305 I CA 1.059 62.354 61.300 -0.008 0.000 1.429 305 I CB 0.049 38.011 38.000 -0.065 0.000 1.339 305 I HN 1.189 nan 8.210 nan 0.000 0.589 306 A N 4.634 127.293 122.820 -0.269 0.000 2.872 306 A HA 0.444 4.765 4.320 0.001 0.000 0.305 306 A C -0.217 177.102 177.584 -0.441 0.000 1.171 306 A CA -0.406 51.170 52.037 -0.769 0.000 0.782 306 A CB 0.705 18.963 19.000 -1.237 0.000 1.329 306 A HN 0.623 nan 8.150 nan 0.000 0.432 307 S N 0.476 116.071 115.700 -0.176 0.000 2.475 307 S HA 0.588 5.059 4.470 0.001 0.000 0.298 307 S C 0.282 174.939 174.600 0.094 0.000 1.119 307 S CA -0.322 57.839 58.200 -0.065 0.000 1.085 307 S CB 0.379 63.513 63.200 -0.110 0.000 1.028 307 S HN 0.482 nan 8.310 nan 0.000 0.489 308 Y N 3.340 123.816 120.300 0.293 0.000 2.544 308 Y HA 0.179 4.730 4.550 0.001 0.000 0.286 308 Y C 1.792 177.902 175.900 0.350 0.000 1.141 308 Y CA 0.049 58.305 58.100 0.260 0.000 1.299 308 Y CB 0.111 38.681 38.460 0.185 0.000 1.030 308 Y HN 0.530 nan 8.280 nan 0.000 0.543 309 L N 0.602 122.056 121.223 0.386 0.000 2.465 309 L HA -0.056 4.284 4.340 0.001 0.000 0.224 309 L C 0.334 177.185 176.870 -0.033 0.000 1.145 309 L CA 1.216 56.251 54.840 0.325 0.000 0.834 309 L CB -0.605 41.545 42.059 0.152 0.000 0.944 309 L HN 0.263 nan 8.230 nan 0.000 0.451 310 N N 1.025 119.782 118.700 0.095 0.000 3.178 310 N HA 0.064 4.804 4.740 0.001 0.000 0.300 310 N C -0.659 174.892 175.510 0.068 0.000 1.242 310 N CA -0.007 53.062 53.050 0.031 0.000 1.192 310 N CB -0.203 38.371 38.487 0.144 0.000 1.463 310 N HN 0.145 nan 8.380 nan 0.000 0.539 311 F N -0.817 119.143 119.950 0.016 0.000 2.538 311 F HA 0.560 5.088 4.527 0.001 0.000 0.325 311 F C -0.513 175.271 175.800 -0.027 0.000 1.066 311 F CA -1.372 56.626 58.000 -0.004 0.000 0.946 311 F CB 1.010 39.995 39.000 -0.025 0.000 1.199 311 F HN -0.187 nan 8.300 nan 0.000 0.473 312 L N 4.218 125.534 121.223 0.155 0.000 2.309 312 L HA 0.463 4.804 4.340 0.001 0.000 0.282 312 L C -0.790 176.118 176.870 0.065 0.000 1.036 312 L CA -0.671 54.243 54.840 0.122 0.000 0.806 312 L CB 1.543 43.675 42.059 0.121 0.000 1.220 312 L HN 0.658 nan 8.230 nan 0.000 0.429 313 I N 6.833 127.420 120.570 0.028 0.000 2.317 313 I HA 0.136 4.306 4.170 0.001 0.000 0.286 313 I C 0.711 176.786 176.117 -0.069 0.000 1.119 313 I CA -0.238 61.016 61.300 -0.077 0.000 1.228 313 I CB 0.650 38.630 38.000 -0.033 0.000 1.476 313 I HN 0.335 nan 8.210 nan 0.000 0.514 314 V N 4.229 124.062 119.914 -0.134 0.000 3.596 314 V HA 0.479 4.600 4.120 0.001 0.000 0.288 314 V C 0.329 176.367 176.094 -0.093 0.000 1.021 314 V CA -0.708 61.536 62.300 -0.094 0.000 1.020 314 V CB 0.801 32.550 31.823 -0.124 0.000 1.243 314 V HN 0.789 nan 8.190 nan 0.000 0.433 315 N N 0.342 119.030 118.700 -0.020 0.000 2.444 315 N HA 0.544 5.284 4.740 0.001 0.000 0.271 315 N C 0.629 176.159 175.510 0.033 0.000 1.069 315 N CA 0.091 53.154 53.050 0.022 0.000 0.965 315 N CB 0.884 39.406 38.487 0.058 0.000 1.092 315 N HN 1.796 nan 8.380 nan 0.000 0.476 316 G N 0.006 108.820 108.800 0.024 0.000 2.198 316 G HA2 0.129 4.090 3.960 0.001 0.000 0.260 316 G HA3 0.129 4.090 3.960 0.001 0.000 0.260 316 G C 0.212 175.098 174.900 -0.023 0.000 1.025 316 G CA 0.070 45.216 45.100 0.076 0.000 0.769 316 G HN 1.261 nan 8.290 nan 0.000 0.507 317 G N -1.404 107.161 108.800 -0.391 0.000 2.519 317 G HA2 0.616 4.577 3.960 0.001 0.000 0.292 317 G HA3 0.616 4.577 3.960 0.001 0.000 0.292 317 G C -1.323 173.140 174.900 -0.729 0.000 1.507 317 G CA -0.611 43.902 45.100 -0.978 0.000 0.806 317 G HN 0.762 nan 8.290 nan 0.000 0.523 318 I N 0.951 121.164 120.570 -0.596 0.000 2.619 318 I HA 0.403 4.573 4.170 0.001 0.000 0.292 318 I C -0.798 175.180 176.117 -0.231 0.000 1.100 318 I CA -1.010 60.075 61.300 -0.359 0.000 1.043 318 I CB 2.307 40.122 38.000 -0.307 0.000 1.239 318 I HN 0.203 nan 8.210 nan 0.000 0.420 319 I N 6.790 127.293 120.570 -0.111 0.000 2.359 319 I HA 0.377 4.548 4.170 0.001 0.000 0.284 319 I C -0.548 175.596 176.117 0.046 0.000 1.018 319 I CA -0.497 60.789 61.300 -0.023 0.000 1.173 319 I CB 1.170 39.169 38.000 -0.001 0.000 1.326 319 I HN 0.323 nan 8.210 nan 0.000 0.462 320 L N 9.702 130.941 121.223 0.027 0.000 2.334 320 L HA 0.729 5.069 4.340 0.001 0.000 0.276 320 L C -2.412 174.465 176.870 0.012 0.000 1.014 320 L CA -1.714 53.164 54.840 0.063 0.000 0.815 320 L CB 2.174 44.238 42.059 0.007 0.000 1.268 320 L HN 0.251 nan 8.230 nan 0.000 0.428 321 P HA 0.149 nan 4.420 nan 0.000 0.275 321 P C -1.624 175.475 177.300 -0.336 0.000 1.227 321 P CA -0.294 62.669 63.100 -0.230 0.000 0.781 321 P CB 0.934 32.439 31.700 -0.325 0.000 0.906 322 Q N 2.856 122.435 119.800 -0.368 0.000 2.616 322 Q HA 0.166 4.506 4.340 0.001 0.000 0.250 322 Q C -0.108 175.773 176.000 -0.198 0.000 0.991 322 Q CA -0.515 55.163 55.803 -0.208 0.000 0.707 322 Q CB 0.812 29.512 28.738 -0.063 0.000 1.247 322 Q HN 0.474 nan 8.270 nan 0.000 0.491 323 Y N 0.159 120.516 120.300 0.095 0.000 2.509 323 Y HA 0.121 4.671 4.550 0.001 0.000 0.293 323 Y C 1.690 177.618 175.900 0.045 0.000 1.133 323 Y CA 0.692 58.803 58.100 0.019 0.000 1.283 323 Y CB 0.293 38.724 38.460 -0.049 0.000 1.001 323 Y HN 0.761 nan 8.280 nan 0.000 0.555 324 G N 0.739 109.647 108.800 0.181 0.000 2.203 324 G HA2 -0.262 3.698 3.960 0.001 0.000 0.231 324 G HA3 -0.262 3.698 3.960 0.001 0.000 0.231 324 G C -0.520 174.467 174.900 0.146 0.000 1.058 324 G CA 0.066 45.246 45.100 0.134 0.000 0.781 324 G HN 0.430 nan 8.290 nan 0.000 0.496 325 D N -1.285 119.237 120.400 0.202 0.000 2.437 325 D HA 0.553 5.193 4.640 0.001 0.000 0.259 325 D C 1.359 177.742 176.300 0.138 0.000 1.118 325 D CA -0.140 53.976 54.000 0.192 0.000 1.017 325 D CB 0.862 41.855 40.800 0.321 0.000 1.120 325 D HN 0.089 nan 8.370 nan 0.000 0.541 326 E N 0.025 120.289 120.200 0.107 0.000 2.046 326 E HA -0.119 4.231 4.350 0.001 0.000 0.190 326 E C 0.466 177.098 176.600 0.053 0.000 0.982 326 E CA 0.760 57.199 56.400 0.064 0.000 0.800 326 E CB 0.012 29.739 29.700 0.045 0.000 0.756 326 E HN 0.440 nan 8.360 nan 0.000 0.449 327 N N 0.733 119.480 118.700 0.077 0.000 2.484 327 N HA -0.035 4.706 4.740 0.001 0.000 0.245 327 N C 0.043 175.502 175.510 -0.084 0.000 1.184 327 N CA -0.306 52.754 53.050 0.017 0.000 0.884 327 N CB 0.249 38.767 38.487 0.051 0.000 1.182 327 N HN 0.187 nan 8.380 nan 0.000 0.493 328 D N 0.589 120.976 120.400 -0.021 0.000 2.154 328 D HA -0.096 4.544 4.640 0.001 0.000 0.211 328 D C 1.613 177.807 176.300 -0.177 0.000 0.977 328 D CA 1.240 55.191 54.000 -0.080 0.000 0.869 328 D CB 0.326 41.173 40.800 0.079 0.000 1.022 328 D HN 0.032 nan 8.370 nan 0.000 0.461 329 Q N -0.046 119.701 119.800 -0.089 0.000 2.234 329 Q HA -0.065 4.275 4.340 0.001 0.000 0.206 329 Q C 1.915 177.846 176.000 -0.114 0.000 0.980 329 Q CA 0.567 56.320 55.803 -0.083 0.000 0.869 329 Q CB -0.345 28.366 28.738 -0.044 0.000 0.912 329 Q HN 0.331 nan 8.270 nan 0.000 0.436 330 L N -0.118 121.023 121.223 -0.137 0.000 2.093 330 L HA -0.011 4.330 4.340 0.001 0.000 0.208 330 L C 1.922 178.677 176.870 -0.192 0.000 1.085 330 L CA 1.942 56.702 54.840 -0.133 0.000 0.755 330 L CB -0.923 41.070 42.059 -0.109 0.000 0.904 330 L HN 0.135 nan 8.230 nan 0.000 0.435 331 A N -0.236 122.377 122.820 -0.346 0.000 1.877 331 A HA -0.274 4.047 4.320 0.001 0.000 0.216 331 A C 2.477 179.916 177.584 -0.242 0.000 1.186 331 A CA 2.019 53.803 52.037 -0.421 0.000 0.620 331 A CB -0.693 17.735 19.000 -0.954 0.000 0.822 331 A HN 0.523 nan 8.150 nan 0.000 0.443 332 K N -0.497 119.784 120.400 -0.199 0.000 2.147 332 K HA -0.220 4.100 4.320 0.001 0.000 0.205 332 K C 2.276 178.817 176.600 -0.098 0.000 1.049 332 K CA 1.643 57.855 56.287 -0.125 0.000 0.936 332 K CB -0.147 32.299 32.500 -0.090 0.000 0.722 332 K HN 0.699 nan 8.250 nan 0.000 0.446 333 Q N 0.340 120.082 119.800 -0.096 0.000 2.049 333 Q HA -0.180 4.161 4.340 0.001 0.000 0.198 333 Q C 2.014 177.974 176.000 -0.068 0.000 0.971 333 Q CA 1.263 57.025 55.803 -0.069 0.000 0.833 333 Q CB 0.047 28.747 28.738 -0.063 0.000 0.896 333 Q HN 0.400 nan 8.270 nan 0.000 0.434 334 Q N 0.182 119.933 119.800 -0.081 0.000 2.030 334 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 334 Q C 2.312 178.278 176.000 -0.057 0.000 0.986 334 Q CA 2.271 58.036 55.803 -0.063 0.000 0.843 334 Q CB -0.425 28.280 28.738 -0.056 0.000 0.904 334 Q HN 0.523 nan 8.270 nan 0.000 0.420 335 V N -1.155 118.700 119.914 -0.098 0.000 2.469 335 V HA -0.270 3.851 4.120 0.001 0.000 0.251 335 V C 2.200 178.284 176.094 -0.016 0.000 1.064 335 V CA 2.013 64.243 62.300 -0.117 0.000 1.066 335 V CB -0.747 30.921 31.823 -0.260 0.000 0.667 335 V HN 0.176 nan 8.190 nan 0.000 0.461 336 Q N 0.982 120.763 119.800 -0.031 0.000 2.084 336 Q HA -0.107 4.233 4.340 0.001 0.000 0.202 336 Q C 1.402 177.405 176.000 0.005 0.000 0.978 336 Q CA 1.398 57.199 55.803 -0.003 0.000 0.844 336 Q CB -0.380 28.346 28.738 -0.021 0.000 0.898 336 Q HN 0.849 nan 8.270 nan 0.000 0.426 340 P HA -0.147 nan 4.420 nan 0.000 0.215 340 P C 0.444 177.777 177.300 0.055 0.000 1.157 340 P CA 1.615 64.737 63.100 0.037 0.000 0.863 340 P CB 0.059 31.759 31.700 0.000 0.000 0.787 341 D N -0.379 120.060 120.400 0.064 0.000 3.038 341 D HA 0.140 4.780 4.640 0.001 0.000 0.243 341 D C 0.248 176.601 176.300 0.089 0.000 1.245 341 D CA -0.195 53.844 54.000 0.066 0.000 0.871 341 D CB -0.492 40.340 40.800 0.053 0.000 1.089 341 D HN 0.061 nan 8.370 nan 0.000 0.464 342 R N 0.586 121.140 120.500 0.090 0.000 2.518 342 R HA 0.176 4.516 4.340 0.001 0.000 0.287 342 R C -0.949 175.375 176.300 0.039 0.000 1.135 342 R CA -0.818 55.317 56.100 0.058 0.000 0.967 342 R CB 1.734 32.058 30.300 0.040 0.000 1.212 342 R HN 0.088 nan 8.270 nan 0.000 0.422 343 K N 2.982 123.430 120.400 0.080 0.000 2.416 343 K HA 0.141 4.462 4.320 0.001 0.000 0.283 343 K C -0.588 176.031 176.600 0.031 0.000 1.037 343 K CA -0.006 56.353 56.287 0.120 0.000 0.995 343 K CB 0.745 33.418 32.500 0.289 0.000 0.938 343 K HN 0.215 nan 8.250 nan 0.000 0.475 344 V N 5.466 125.393 119.914 0.020 0.000 2.427 344 V HA 0.279 4.400 4.120 0.001 0.000 0.286 344 V C -0.298 175.812 176.094 0.026 0.000 1.034 344 V CA -0.735 61.546 62.300 -0.031 0.000 0.893 344 V CB 1.603 33.396 31.823 -0.051 0.000 0.982 344 V HN 0.531 nan 8.190 nan 0.000 0.452 345 V N 3.387 123.316 119.914 0.025 0.000 2.769 345 V HA 0.884 5.005 4.120 0.001 0.000 0.312 345 V C 0.440 176.549 176.094 0.024 0.000 1.061 345 V CA -0.402 61.939 62.300 0.069 0.000 0.931 345 V CB 2.078 34.003 31.823 0.170 0.000 1.010 345 V HN 0.961 nan 8.190 nan 0.000 0.433 346 G N 1.947 110.758 108.800 0.019 0.000 2.542 346 G HA2 0.709 4.670 3.960 0.001 0.000 0.311 346 G HA3 0.709 4.670 3.960 0.001 0.000 0.311 346 G C -1.469 173.430 174.900 -0.001 0.000 1.298 346 G CA -0.528 44.570 45.100 -0.002 0.000 0.973 346 G HN 0.604 nan 8.290 nan 0.000 0.487 347 V N 1.720 121.624 119.914 -0.018 0.000 2.962 347 V HA 0.477 4.597 4.120 0.001 0.000 0.313 347 V C -0.122 175.949 176.094 -0.037 0.000 1.099 347 V CA -1.363 60.928 62.300 -0.016 0.000 0.971 347 V CB 2.135 33.952 31.823 -0.009 0.000 1.028 347 V HN 0.688 nan 8.190 nan 0.000 0.430 348 R N 2.014 122.507 120.500 -0.012 0.000 4.045 348 R HA 0.078 4.419 4.340 0.001 0.000 0.174 348 R C 1.021 177.326 176.300 0.008 0.000 1.805 348 R CA 0.249 56.349 56.100 -0.000 0.000 1.368 348 R CB -0.947 29.372 30.300 0.032 0.000 1.362 348 R HN 0.937 nan 8.270 nan 0.000 0.777 349 T N -2.736 111.806 114.554 -0.020 0.000 3.366 349 T HA 0.025 4.375 4.350 0.001 0.000 0.249 349 T C 1.166 175.935 174.700 0.115 0.000 1.028 349 T CA -0.221 61.888 62.100 0.016 0.000 0.938 349 T CB -0.042 68.816 68.868 -0.017 0.000 1.046 349 T HN 0.490 nan 8.240 nan 0.000 0.587 350 E N 0.921 121.194 120.200 0.121 0.000 2.107 350 E HA -0.117 4.233 4.350 0.001 0.000 0.191 350 E C 1.942 178.397 176.600 -0.241 0.000 0.982 350 E CA 0.722 57.172 56.400 0.082 0.000 0.809 350 E CB -0.272 29.481 29.700 0.089 0.000 0.756 350 E HN 0.501 nan 8.360 nan 0.000 0.459 351 E N 1.381 121.563 120.200 -0.031 0.000 2.265 351 E HA -0.143 4.207 4.350 0.001 0.000 0.196 351 E C 1.946 178.720 176.600 0.290 0.000 0.996 351 E CA 1.330 57.815 56.400 0.141 0.000 0.832 351 E CB -0.187 29.636 29.700 0.205 0.000 0.756 351 E HN 0.699 nan 8.360 nan 0.000 0.491 352 I N -3.644 117.078 120.570 0.252 0.000 3.427 352 I HA 0.308 4.479 4.170 0.001 0.000 0.288 352 I C 1.877 178.277 176.117 0.472 0.000 1.249 352 I CA 0.675 62.288 61.300 0.521 0.000 1.421 352 I CB 0.101 38.299 38.000 0.330 0.000 1.086 352 I HN 0.034 nan 8.210 nan 0.000 0.448 353 A N 0.634 123.550 122.820 0.160 0.000 2.168 353 A HA -0.046 4.275 4.320 0.001 0.000 0.215 353 A C 1.628 179.235 177.584 0.038 0.000 1.152 353 A CA 0.825 52.887 52.037 0.042 0.000 0.716 353 A CB -0.879 18.022 19.000 -0.164 0.000 0.794 353 A HN 0.584 nan 8.150 nan 0.000 0.465 354 Y N -0.547 119.861 120.300 0.180 0.000 2.546 354 Y HA 0.164 4.715 4.550 0.001 0.000 0.287 354 Y C 2.238 178.133 175.900 -0.009 0.000 1.158 354 Y CA 0.084 58.240 58.100 0.094 0.000 1.307 354 Y CB -0.443 38.099 38.460 0.137 0.000 1.036 354 Y HN 0.313 nan 8.280 nan 0.000 0.532 355 G N -1.248 107.628 108.800 0.126 0.000 3.126 355 G HA2 0.369 4.329 3.960 0.001 0.000 0.224 355 G HA3 0.369 4.329 3.960 0.001 0.000 0.224 355 G C 0.689 175.505 174.900 -0.140 0.000 1.142 355 G CA 0.120 45.025 45.100 -0.325 0.000 0.759 355 G HN 0.425 nan 8.290 nan 0.000 0.550 356 G N -0.829 107.952 108.800 -0.032 0.000 2.851 356 G HA2 0.476 4.436 3.960 0.001 0.000 0.272 356 G HA3 0.476 4.436 3.960 0.001 0.000 0.272 356 G C 0.309 175.057 174.900 -0.253 0.000 1.100 356 G CA 0.040 45.019 45.100 -0.203 0.000 1.197 356 G HN 1.882 nan 8.290 nan 0.000 0.561 357 G N -0.349 108.474 108.800 0.038 0.000 2.316 357 G HA2 0.483 4.443 3.960 0.001 0.000 0.468 357 G HA3 0.483 4.443 3.960 0.001 0.000 0.468 357 G C -0.861 174.280 174.900 0.402 0.000 1.523 357 G CA 0.117 45.331 45.100 0.191 0.000 0.972 357 G HN 0.944 nan 8.290 nan 0.000 0.667 358 N N -1.246 117.643 118.700 0.316 0.000 3.091 358 N HA 0.653 5.394 4.740 0.001 0.000 0.329 358 N C 2.106 177.728 175.510 0.186 0.000 1.430 358 N CA -0.608 52.591 53.050 0.249 0.000 0.755 358 N CB 1.142 39.766 38.487 0.229 0.000 1.626 358 N HN 0.465 nan 8.380 nan 0.000 0.614 359 I N 0.079 120.703 120.570 0.091 0.000 2.210 359 I HA -0.421 3.749 4.170 0.001 0.000 0.249 359 I C 1.883 178.060 176.117 0.100 0.000 1.047 359 I CA 1.768 63.084 61.300 0.026 0.000 1.323 359 I CB -0.410 37.615 38.000 0.042 0.000 1.017 359 I HN 0.588 nan 8.210 nan 0.000 0.427 360 H N 0.223 119.326 119.070 0.054 0.000 2.333 360 H HA -0.081 4.475 4.556 0.001 0.000 0.302 360 H C 2.234 177.645 175.328 0.137 0.000 1.075 360 H CA 1.669 57.754 56.048 0.062 0.000 1.348 360 H CB -0.278 29.496 29.762 0.020 0.000 1.393 360 H HN 0.356 nan 8.280 nan 0.000 0.509 361 C N 0.872 120.301 119.300 0.215 0.000 2.430 361 C HA 0.007 4.467 4.460 0.001 0.000 0.288 361 C C 2.198 177.440 174.990 0.421 0.000 1.448 361 C CA 0.972 60.195 59.018 0.342 0.000 1.784 361 C CB -1.503 26.561 27.740 0.539 0.000 1.776 361 C HN 0.732 nan 8.230 nan 0.000 0.547 362 I N -1.307 119.369 120.570 0.176 0.000 4.081 362 I HA 0.247 4.417 4.170 0.001 0.000 0.333 362 I C 0.458 176.603 176.117 0.047 0.000 1.413 362 I CA 0.060 61.390 61.300 0.050 0.000 1.110 362 I CB -0.253 37.569 38.000 -0.296 0.000 1.082 362 I HN 0.222 nan 8.210 nan 0.000 0.402 363 T N -1.104 113.485 114.554 0.057 0.000 2.888 363 T HA 0.722 5.072 4.350 0.001 0.000 0.288 363 T C -0.734 174.031 174.700 0.108 0.000 1.063 363 T CA -0.629 61.526 62.100 0.091 0.000 1.010 363 T CB 2.360 71.270 68.868 0.069 0.000 1.214 363 T HN 0.190 nan 8.240 nan 0.000 0.533 364 Q N 1.620 121.536 119.800 0.193 0.000 2.476 364 Q HA 0.278 4.619 4.340 0.001 0.000 0.236 364 Q C -1.509 174.702 176.000 0.352 0.000 0.844 364 Q CA -0.497 55.456 55.803 0.250 0.000 0.972 364 Q CB 1.470 30.373 28.738 0.276 0.000 1.498 364 Q HN 0.841 nan 8.270 nan 0.000 0.454 365 Q N 2.701 122.660 119.800 0.265 0.000 2.230 365 Q HA 0.382 4.722 4.340 0.001 0.000 0.248 365 Q C -1.064 175.025 176.000 0.149 0.000 0.915 365 Q CA -0.459 55.462 55.803 0.197 0.000 0.900 365 Q CB 1.673 30.477 28.738 0.109 0.000 1.229 365 Q HN 0.752 nan 8.270 nan 0.000 0.439 366 Q N 3.233 123.015 119.800 -0.030 0.000 2.347 366 Q HA 0.404 4.744 4.340 0.001 0.000 0.262 366 Q C -2.340 173.517 176.000 -0.239 0.000 0.980 366 Q CA -2.093 53.436 55.803 -0.457 0.000 0.867 366 Q CB 1.520 29.997 28.738 -0.436 0.000 1.242 366 Q HN 0.393 nan 8.270 nan 0.000 0.453 367 P HA 0.045 nan 4.420 nan 0.000 0.271 367 P C -0.708 176.553 177.300 -0.065 0.000 1.226 367 P CA 0.159 63.218 63.100 -0.070 0.000 0.765 367 P CB 0.828 32.519 31.700 -0.014 0.000 0.835 368 A N 3.343 126.142 122.820 -0.035 0.000 2.387 368 A HA 0.318 4.638 4.320 0.001 0.000 0.251 368 A C 1.252 178.833 177.584 -0.005 0.000 1.113 368 A CA 0.930 52.954 52.037 -0.021 0.000 0.794 368 A CB -0.434 18.561 19.000 -0.009 0.000 1.069 368 A HN 0.550 nan 8.150 nan 0.000 0.506 369 T N -2.018 112.537 114.554 0.002 0.000 3.451 369 T HA 0.502 4.853 4.350 0.001 0.000 0.201 369 T C -0.090 174.615 174.700 0.009 0.000 0.965 369 T CA 0.792 62.898 62.100 0.010 0.000 1.088 369 T CB -0.895 67.987 68.868 0.023 0.000 1.251 369 T HN 1.357 nan 8.240 nan 0.000 0.325 370 L N 0.000 121.229 121.223 0.011 0.000 2.949 370 L HA 0.000 4.340 4.340 0.001 0.000 0.249 370 L CA 0.000 54.846 54.840 0.009 0.000 0.813 370 L CB 0.000 42.063 42.059 0.006 0.000 0.961 370 L HN 0.000 nan 8.230 nan 0.000 0.502