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 1rwb_1_A DATA FIRST_RESID 1 DATA SEQUENCE MYKDLEGKVV VITGSSTGLG KSMAIRFATE KAKVVVNYRS KEDEANSVLE DATA SEQUENCE EIKKVGGEAI AVKGDVTVES DVINLVQSAI KEFGKLDVMI NNAGLENPVS DATA SEQUENCE SHEMSLSDWN KVIDTNLTGA FLGSREAIKY FVENDIKGTV INMSSVHEKI DATA SEQUENCE PWPLFVHYAA SKGGMKLMTK TLALEYAPKG IRVNNIGPGA INTPINAEKF DATA SEQUENCE ADPEQRADVE SMIPMGYIGE PEEIAAVAAW LASSEASYVT GITLFADGGM DATA SEQUENCE TLYPSFQAGR G 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.056 176.300 -0.406 0.000 1.140 1 M CA 0.000 55.081 55.300 -0.366 0.000 0.988 1 M CB 0.000 32.234 32.600 -0.609 0.000 1.302 2 Y N 2.918 123.229 120.300 0.019 0.000 2.595 2 Y HA 0.404 4.954 4.550 -0.001 0.000 0.336 2 Y C 0.817 176.725 175.900 0.014 0.000 0.996 2 Y CA -0.415 57.697 58.100 0.020 0.000 1.260 2 Y CB 0.528 39.000 38.460 0.019 0.000 1.108 2 Y HN 0.147 nan 8.280 nan 0.000 0.509 3 K N 1.033 121.505 120.400 0.120 0.000 2.147 3 K HA -0.170 4.149 4.320 -0.001 0.000 0.205 3 K C 1.470 178.111 176.600 0.068 0.000 1.049 3 K CA 1.620 57.949 56.287 0.070 0.000 0.936 3 K CB 0.077 32.602 32.500 0.042 0.000 0.722 3 K HN 0.718 nan 8.250 nan 0.000 0.446 4 D N 1.124 121.570 120.400 0.076 0.000 2.371 4 D HA -0.155 4.485 4.640 -0.001 0.000 0.221 4 D C 1.484 177.809 176.300 0.041 0.000 0.986 4 D CA 0.662 54.686 54.000 0.039 0.000 0.899 4 D CB -0.005 40.803 40.800 0.012 0.000 0.902 4 D HN 0.234 nan 8.370 nan 0.000 0.530 5 L N 0.300 121.574 121.223 0.085 0.000 2.554 5 L HA 0.083 4.422 4.340 -0.001 0.000 0.226 5 L C 1.302 178.213 176.870 0.068 0.000 1.137 5 L CA -0.052 54.848 54.840 0.099 0.000 0.863 5 L CB -0.286 41.889 42.059 0.193 0.000 0.985 5 L HN 0.029 nan 8.230 nan 0.000 0.451 6 E N 0.678 120.907 120.200 0.048 0.000 2.417 6 E HA 0.075 4.424 4.350 -0.001 0.000 0.261 6 E C 1.123 177.721 176.600 -0.003 0.000 1.000 6 E CA 0.710 57.123 56.400 0.022 0.000 0.919 6 E CB 0.367 30.078 29.700 0.018 0.000 0.955 6 E HN 0.322 nan 8.360 nan 0.000 0.455 7 G N 4.156 112.939 108.800 -0.029 0.000 2.189 7 G HA2 -0.271 3.689 3.960 -0.001 0.000 0.267 7 G HA3 -0.271 3.689 3.960 -0.001 0.000 0.267 7 G C 0.045 174.902 174.900 -0.072 0.000 0.975 7 G CA 0.290 45.356 45.100 -0.057 0.000 0.644 7 G HN 0.484 nan 8.290 nan 0.000 0.537 8 K N 0.546 120.911 120.400 -0.058 0.000 2.298 8 K HA 0.448 4.767 4.320 -0.001 0.000 0.280 8 K C 0.470 176.995 176.600 -0.126 0.000 1.032 8 K CA -0.380 55.869 56.287 -0.063 0.000 0.958 8 K CB 1.941 34.418 32.500 -0.039 0.000 0.978 8 K HN 0.088 nan 8.250 nan 0.000 0.472 9 V N 3.938 123.788 119.914 -0.107 0.000 2.408 9 V HA 0.124 4.243 4.120 -0.001 0.000 0.267 9 V C 0.089 176.101 176.094 -0.137 0.000 1.047 9 V CA -0.670 61.547 62.300 -0.137 0.000 0.937 9 V CB 1.196 33.006 31.823 -0.021 0.000 0.999 9 V HN 0.351 nan 8.190 nan 0.000 0.472 10 V N 6.255 126.044 119.914 -0.207 0.000 2.378 10 V HA 0.408 4.528 4.120 -0.001 0.000 0.288 10 V C -0.064 175.920 176.094 -0.184 0.000 1.016 10 V CA -0.580 61.542 62.300 -0.296 0.000 0.840 10 V CB 1.837 33.271 31.823 -0.648 0.000 0.994 10 V HN 0.587 nan 8.190 nan 0.000 0.431 11 V N 6.716 126.544 119.914 -0.142 0.000 2.427 11 V HA 0.539 4.658 4.120 -0.001 0.000 0.286 11 V C -0.156 175.883 176.094 -0.090 0.000 1.034 11 V CA -0.328 61.920 62.300 -0.088 0.000 0.893 11 V CB 1.689 33.459 31.823 -0.087 0.000 0.982 11 V HN 0.697 nan 8.190 nan 0.000 0.452 12 I N 4.076 124.618 120.570 -0.046 0.000 2.468 12 I HA 0.317 4.487 4.170 -0.001 0.000 0.285 12 I C 0.353 176.468 176.117 -0.003 0.000 1.039 12 I CA -0.470 60.820 61.300 -0.017 0.000 1.074 12 I CB 2.275 40.290 38.000 0.024 0.000 1.228 12 I HN 0.679 nan 8.210 nan 0.000 0.436 13 T N 1.450 115.996 114.554 -0.012 0.000 2.913 13 T HA 0.413 4.763 4.350 -0.001 0.000 0.297 13 T C 1.105 175.813 174.700 0.013 0.000 1.029 13 T CA 0.251 62.343 62.100 -0.013 0.000 1.104 13 T CB 1.412 70.263 68.868 -0.029 0.000 0.964 13 T HN 1.093 nan 8.240 nan 0.000 0.532 14 G N 2.023 110.835 108.800 0.019 0.000 2.366 14 G HA2 -0.258 3.701 3.960 -0.001 0.000 0.299 14 G HA3 -0.258 3.701 3.960 -0.001 0.000 0.299 14 G C 0.530 175.464 174.900 0.057 0.000 1.020 14 G CA 0.342 45.468 45.100 0.042 0.000 1.026 14 G HN 1.651 nan 8.290 nan 0.000 0.512 15 S N -1.130 114.610 115.700 0.067 0.000 2.597 15 S HA 0.313 4.782 4.470 -0.001 0.000 0.224 15 S C 2.023 176.673 174.600 0.083 0.000 0.955 15 S CA 0.828 59.074 58.200 0.076 0.000 0.933 15 S CB 0.534 63.780 63.200 0.077 0.000 0.788 15 S HN 1.357 nan 8.310 nan 0.000 0.488 16 S N 1.291 117.045 115.700 0.090 0.000 2.496 16 S HA 0.091 4.560 4.470 -0.001 0.000 0.224 16 S C 0.945 175.578 174.600 0.056 0.000 0.996 16 S CA 0.497 58.744 58.200 0.078 0.000 0.927 16 S CB -0.562 62.693 63.200 0.090 0.000 0.774 16 S HN 0.748 nan 8.310 nan 0.000 0.524 17 T N -3.693 110.895 114.554 0.057 0.000 2.838 17 T HA 0.695 5.044 4.350 -0.001 0.000 0.292 17 T C 0.888 175.618 174.700 0.051 0.000 1.113 17 T CA -0.226 61.902 62.100 0.047 0.000 1.008 17 T CB 0.910 69.802 68.868 0.040 0.000 1.259 17 T HN 1.056 nan 8.240 nan 0.000 0.520 18 G N 0.600 109.428 108.800 0.046 0.000 2.632 18 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.322 18 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.322 18 G C 0.955 175.890 174.900 0.058 0.000 1.326 18 G CA 0.677 45.807 45.100 0.050 0.000 0.986 18 G HN 1.084 nan 8.290 nan 0.000 0.541 19 L N 1.126 122.387 121.223 0.062 0.000 2.042 19 L HA -0.021 4.318 4.340 -0.001 0.000 0.210 19 L C 3.351 180.268 176.870 0.078 0.000 1.076 19 L CA 1.947 56.828 54.840 0.068 0.000 0.749 19 L CB -1.200 40.900 42.059 0.070 0.000 0.893 19 L HN 0.745 nan 8.230 nan 0.000 0.432 20 G N 0.243 109.089 108.800 0.076 0.000 2.440 20 G HA2 -0.321 3.639 3.960 -0.001 0.000 0.218 20 G HA3 -0.321 3.639 3.960 -0.001 0.000 0.218 20 G C 1.699 176.654 174.900 0.092 0.000 1.154 20 G CA 1.022 46.172 45.100 0.085 0.000 0.767 20 G HN 0.331 nan 8.290 nan 0.000 0.552 21 K N 0.292 120.739 120.400 0.078 0.000 2.026 21 K HA -0.087 4.233 4.320 -0.001 0.000 0.208 21 K C 2.655 179.302 176.600 0.077 0.000 1.048 21 K CA 1.630 57.961 56.287 0.074 0.000 0.929 21 K CB -0.388 32.148 32.500 0.059 0.000 0.713 21 K HN 0.254 nan 8.250 nan 0.000 0.439 22 S N 0.167 115.910 115.700 0.071 0.000 2.382 22 S HA -0.110 4.359 4.470 -0.001 0.000 0.228 22 S C 1.925 176.568 174.600 0.071 0.000 1.027 22 S CA 1.255 59.492 58.200 0.061 0.000 0.991 22 S CB -0.131 63.101 63.200 0.054 0.000 0.823 22 S HN 0.334 nan 8.310 nan 0.000 0.469 23 M N 0.529 120.193 119.600 0.108 0.000 2.200 23 M HA 0.014 4.493 4.480 -0.001 0.000 0.265 23 M C 2.465 178.934 176.300 0.282 0.000 1.066 23 M CA 1.274 56.677 55.300 0.172 0.000 1.127 23 M CB -0.472 32.274 32.600 0.245 0.000 1.379 23 M HN 0.476 nan 8.290 nan 0.000 0.420 24 A N 0.707 123.655 122.820 0.214 0.000 1.930 24 A HA -0.113 4.207 4.320 -0.001 0.000 0.217 24 A C 2.020 179.705 177.584 0.167 0.000 1.175 24 A CA 1.332 53.490 52.037 0.202 0.000 0.627 24 A CB -0.790 18.288 19.000 0.130 0.000 0.815 24 A HN 0.444 nan 8.150 nan 0.000 0.443 25 I N -1.192 119.445 120.570 0.112 0.000 2.202 25 I HA -0.207 3.962 4.170 -0.001 0.000 0.242 25 I C 2.658 178.809 176.117 0.058 0.000 1.091 25 I CA 1.573 62.918 61.300 0.075 0.000 1.368 25 I CB -0.272 37.758 38.000 0.052 0.000 1.058 25 I HN 0.270 nan 8.210 nan 0.000 0.410 26 R N 1.307 121.823 120.500 0.026 0.000 2.083 26 R HA -0.179 4.160 4.340 -0.001 0.000 0.237 26 R C 2.059 178.314 176.300 -0.075 0.000 1.137 26 R CA 1.937 58.002 56.100 -0.059 0.000 0.951 26 R CB -0.895 29.316 30.300 -0.147 0.000 0.851 26 R HN 0.151 nan 8.270 nan 0.000 0.434 27 F N 0.305 120.283 119.950 0.046 0.000 2.171 27 F HA -0.010 4.517 4.527 -0.001 0.000 0.300 27 F C 2.348 178.156 175.800 0.014 0.000 1.090 27 F CA 1.353 59.374 58.000 0.034 0.000 1.293 27 F CB -0.784 38.227 39.000 0.019 0.000 1.013 27 F HN 0.202 nan 8.300 nan 0.000 0.486 28 A N -0.708 122.219 122.820 0.178 0.000 1.933 28 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 28 A C 2.222 179.843 177.584 0.062 0.000 1.175 28 A CA 2.179 54.273 52.037 0.095 0.000 0.628 28 A CB -1.273 17.772 19.000 0.075 0.000 0.814 28 A HN 0.331 nan 8.150 nan 0.000 0.444 29 T N 0.180 114.763 114.554 0.048 0.000 2.915 29 T HA -0.059 4.291 4.350 -0.001 0.000 0.269 29 T C 1.223 175.936 174.700 0.021 0.000 1.071 29 T CA 1.279 63.392 62.100 0.021 0.000 1.132 29 T CB -0.133 68.736 68.868 0.002 0.000 0.878 29 T HN 0.429 nan 8.240 nan 0.000 0.479 30 E N 0.956 121.183 120.200 0.046 0.000 2.445 30 E HA 0.112 4.461 4.350 -0.001 0.000 0.189 30 E C 0.449 177.094 176.600 0.075 0.000 1.069 30 E CA 0.045 56.486 56.400 0.067 0.000 0.871 30 E CB -0.017 29.755 29.700 0.119 0.000 0.991 30 E HN 0.521 nan 8.360 nan 0.000 0.481 31 K N -0.920 119.512 120.400 0.052 0.000 3.281 31 K HA -0.183 4.136 4.320 -0.001 0.000 0.295 31 K C 0.100 176.708 176.600 0.012 0.000 1.233 31 K CA 0.590 56.893 56.287 0.026 0.000 0.866 31 K CB -1.838 30.672 32.500 0.017 0.000 1.265 31 K HN 0.195 nan 8.250 nan 0.000 0.482 32 A N 1.412 124.260 122.820 0.047 0.000 2.302 32 A HA 0.367 4.687 4.320 -0.001 0.000 0.285 32 A C -0.017 177.494 177.584 -0.122 0.000 1.105 32 A CA -0.339 51.697 52.037 -0.002 0.000 0.816 32 A CB 0.447 19.517 19.000 0.116 0.000 1.067 32 A HN 0.224 nan 8.150 nan 0.000 0.489 33 K N 1.616 121.836 120.400 -0.300 0.000 2.250 33 K HA 0.394 4.714 4.320 -0.001 0.000 0.280 33 K C -0.952 175.363 176.600 -0.475 0.000 1.098 33 K CA -0.204 55.700 56.287 -0.639 0.000 0.916 33 K CB 0.808 32.537 32.500 -1.285 0.000 1.209 33 K HN 0.438 nan 8.250 nan 0.000 0.461 34 V N 3.182 122.979 119.914 -0.195 0.000 2.607 34 V HA 0.181 4.300 4.120 -0.001 0.000 0.289 34 V C 0.160 176.334 176.094 0.134 0.000 1.053 34 V CA -0.860 61.425 62.300 -0.025 0.000 0.996 34 V CB 1.629 33.475 31.823 0.040 0.000 0.995 34 V HN 0.348 nan 8.190 nan 0.000 0.476 35 V N 5.494 125.477 119.914 0.115 0.000 2.284 35 V HA 0.275 4.394 4.120 -0.001 0.000 0.274 35 V C 0.109 176.247 176.094 0.074 0.000 1.023 35 V CA -0.440 61.943 62.300 0.138 0.000 0.808 35 V CB 1.333 33.223 31.823 0.111 0.000 1.035 35 V HN 0.653 nan 8.190 nan 0.000 0.445 36 V N 4.582 124.553 119.914 0.096 0.000 2.924 36 V HA 0.279 4.399 4.120 -0.001 0.000 0.305 36 V C 0.401 176.554 176.094 0.097 0.000 1.073 36 V CA -0.165 62.193 62.300 0.098 0.000 1.098 36 V CB 1.459 33.353 31.823 0.118 0.000 1.000 36 V HN 0.949 nan 8.190 nan 0.000 0.484 37 N N 1.855 120.610 118.700 0.092 0.000 2.260 37 N HA 0.456 5.195 4.740 -0.001 0.000 0.293 37 N C -1.869 173.713 175.510 0.120 0.000 1.058 37 N CA -0.452 52.621 53.050 0.038 0.000 0.824 37 N CB 2.564 41.029 38.487 -0.038 0.000 1.551 37 N HN 0.666 nan 8.380 nan 0.000 0.475 38 Y N 0.593 120.893 120.300 0.000 0.000 2.477 38 Y HA 0.473 5.022 4.550 -0.003 0.000 0.347 38 Y C 1.107 177.006 175.900 -0.002 0.000 0.981 38 Y CA -1.117 56.984 58.100 0.002 0.000 1.033 38 Y CB 1.201 39.663 38.460 0.004 0.000 1.245 38 Y HN 0.513 nan 8.280 nan 0.000 0.455 39 R N 1.084 121.633 120.500 0.081 0.000 2.062 39 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 39 R C 0.936 177.260 176.300 0.039 0.000 1.136 39 R CA 2.576 58.681 56.100 0.008 0.000 0.948 39 R CB -0.086 30.234 30.300 0.032 0.000 0.845 39 R HN 0.984 nan 8.270 nan 0.000 0.430 40 S N -1.877 113.932 115.700 0.182 0.000 2.917 40 S HA 0.181 4.651 4.470 -0.001 0.000 0.269 40 S C 0.017 174.782 174.600 0.275 0.000 1.072 40 S CA -0.621 57.698 58.200 0.198 0.000 0.967 40 S CB 0.289 63.545 63.200 0.095 0.000 0.906 40 S HN 0.067 nan 8.310 nan 0.000 0.463 41 K N 2.557 123.079 120.400 0.204 0.000 2.167 41 K HA 0.209 4.529 4.320 -0.001 0.000 0.275 41 K C 0.614 177.100 176.600 -0.190 0.000 1.103 41 K CA -0.010 56.304 56.287 0.046 0.000 0.963 41 K CB 0.591 33.105 32.500 0.023 0.000 1.243 41 K HN 0.491 nan 8.250 nan 0.000 0.407 42 E N 2.533 122.486 120.200 -0.412 0.000 2.338 42 E HA -0.218 4.132 4.350 -0.001 0.000 0.197 42 E C 1.426 177.713 176.600 -0.522 0.000 1.007 42 E CA 1.036 56.842 56.400 -0.990 0.000 0.849 42 E CB 0.262 29.611 29.700 -0.585 0.000 0.774 42 E HN 0.586 nan 8.360 nan 0.000 0.506 43 D N 0.724 120.963 120.400 -0.268 0.000 2.183 43 D HA -0.206 4.433 4.640 -0.001 0.000 0.203 43 D C 1.385 177.608 176.300 -0.129 0.000 0.969 43 D CA 0.896 54.802 54.000 -0.156 0.000 0.842 43 D CB -0.034 40.712 40.800 -0.090 0.000 0.957 43 D HN 0.308 nan 8.370 nan 0.000 0.484 44 E N 0.276 120.402 120.200 -0.123 0.000 2.150 44 E HA -0.091 4.258 4.350 -0.001 0.000 0.193 44 E C 2.119 178.685 176.600 -0.056 0.000 0.985 44 E CA 0.845 57.209 56.400 -0.060 0.000 0.814 44 E CB -0.033 29.659 29.700 -0.013 0.000 0.752 44 E HN 0.404 nan 8.360 nan 0.000 0.466 45 A N 1.529 124.274 122.820 -0.124 0.000 2.014 45 A HA -0.147 4.172 4.320 -0.001 0.000 0.218 45 A C 1.752 179.304 177.584 -0.053 0.000 1.163 45 A CA 0.828 52.825 52.037 -0.066 0.000 0.652 45 A CB -0.268 18.669 19.000 -0.105 0.000 0.808 45 A HN 0.116 nan 8.150 nan 0.000 0.449 46 N N 0.357 119.006 118.700 -0.086 0.000 2.061 46 N HA -0.166 4.574 4.740 -0.001 0.000 0.193 46 N C 2.047 177.545 175.510 -0.020 0.000 1.030 46 N CA 1.717 54.736 53.050 -0.052 0.000 0.856 46 N CB -0.607 37.845 38.487 -0.059 0.000 1.023 46 N HN 0.456 nan 8.380 nan 0.000 0.424 47 S N 0.069 115.759 115.700 -0.016 0.000 2.359 47 S HA -0.094 4.375 4.470 -0.001 0.000 0.224 47 S C 2.022 176.630 174.600 0.014 0.000 1.035 47 S CA 1.336 59.536 58.200 0.000 0.000 1.018 47 S CB -0.323 62.878 63.200 0.002 0.000 0.876 47 S HN 0.125 nan 8.310 nan 0.000 0.448 48 V N 2.350 122.277 119.914 0.021 0.000 2.343 48 V HA -0.136 3.983 4.120 -0.001 0.000 0.247 48 V C 2.423 178.541 176.094 0.040 0.000 1.051 48 V CA 1.791 64.114 62.300 0.038 0.000 1.036 48 V CB -0.862 30.992 31.823 0.053 0.000 0.654 48 V HN 0.474 nan 8.190 nan 0.000 0.451 49 L N -0.371 120.873 121.223 0.035 0.000 2.083 49 L HA -0.147 4.192 4.340 -0.001 0.000 0.209 49 L C 2.773 179.661 176.870 0.031 0.000 1.083 49 L CA 1.354 56.217 54.840 0.038 0.000 0.752 49 L CB -0.677 41.400 42.059 0.031 0.000 0.899 49 L HN 0.322 nan 8.230 nan 0.000 0.433 50 E N -0.005 120.207 120.200 0.021 0.000 2.106 50 E HA -0.165 4.184 4.350 -0.001 0.000 0.192 50 E C 2.157 178.769 176.600 0.021 0.000 0.984 50 E CA 0.824 57.234 56.400 0.017 0.000 0.806 50 E CB -0.064 29.642 29.700 0.010 0.000 0.750 50 E HN 0.423 nan 8.360 nan 0.000 0.458 51 E N 0.565 120.780 120.200 0.024 0.000 2.106 51 E HA -0.089 4.260 4.350 -0.001 0.000 0.192 51 E C 2.293 178.912 176.600 0.031 0.000 0.984 51 E CA 0.440 56.856 56.400 0.026 0.000 0.806 51 E CB -0.184 29.534 29.700 0.029 0.000 0.750 51 E HN 0.348 nan 8.360 nan 0.000 0.458 52 I N 0.775 121.368 120.570 0.038 0.000 2.315 52 I HA -0.231 3.939 4.170 -0.001 0.000 0.248 52 I C 2.291 178.431 176.117 0.037 0.000 1.117 52 I CA 0.965 62.292 61.300 0.044 0.000 1.404 52 I CB -0.104 37.930 38.000 0.056 0.000 1.071 52 I HN 0.012 nan 8.210 nan 0.000 0.419 53 K N 0.768 121.188 120.400 0.033 0.000 2.097 53 K HA -0.182 4.138 4.320 -0.001 0.000 0.205 53 K C 2.115 178.729 176.600 0.023 0.000 1.050 53 K CA 1.010 57.315 56.287 0.029 0.000 0.938 53 K CB -0.071 32.444 32.500 0.025 0.000 0.718 53 K HN 0.140 nan 8.250 nan 0.000 0.442 54 K N 1.106 121.519 120.400 0.021 0.000 2.280 54 K HA -0.104 4.215 4.320 -0.001 0.000 0.202 54 K C 1.497 178.106 176.600 0.015 0.000 1.047 54 K CA 1.199 57.496 56.287 0.016 0.000 0.942 54 K CB 0.217 32.726 32.500 0.015 0.000 0.739 54 K HN 0.110 nan 8.250 nan 0.000 0.457 55 V N -3.605 116.320 119.914 0.018 0.000 3.444 55 V HA 0.374 4.494 4.120 -0.001 0.000 0.308 55 V C 0.615 176.719 176.094 0.016 0.000 1.371 55 V CA 0.232 62.541 62.300 0.016 0.000 1.141 55 V CB -0.039 31.794 31.823 0.018 0.000 1.037 55 V HN 0.284 nan 8.190 nan 0.000 0.433 56 G N -0.126 108.685 108.800 0.018 0.000 2.198 56 G HA2 -0.136 3.823 3.960 -0.001 0.000 0.260 56 G HA3 -0.136 3.823 3.960 -0.001 0.000 0.260 56 G C 0.533 175.446 174.900 0.021 0.000 1.025 56 G CA 0.276 45.387 45.100 0.019 0.000 0.769 56 G HN 1.403 nan 8.290 nan 0.000 0.507 57 G N -1.124 107.692 108.800 0.026 0.000 2.522 57 G HA2 0.610 4.570 3.960 -0.001 0.000 0.304 57 G HA3 0.610 4.570 3.960 -0.001 0.000 0.304 57 G C -0.366 174.555 174.900 0.035 0.000 1.210 57 G CA 0.090 45.207 45.100 0.027 0.000 0.960 57 G HN 0.505 nan 8.290 nan 0.000 0.497 58 E N -0.859 119.356 120.200 0.025 0.000 2.199 58 E HA 0.598 4.947 4.350 -0.001 0.000 0.265 58 E C -0.625 176.029 176.600 0.089 0.000 0.882 58 E CA -0.748 55.688 56.400 0.061 0.000 0.759 58 E CB 1.594 31.322 29.700 0.047 0.000 1.148 58 E HN 0.752 nan 8.360 nan 0.000 0.412 59 A N 3.785 126.717 122.820 0.187 0.000 2.601 59 A HA 0.667 4.986 4.320 -0.001 0.000 0.291 59 A C -1.406 176.314 177.584 0.227 0.000 1.075 59 A CA -0.773 51.411 52.037 0.244 0.000 0.671 59 A CB 0.783 19.867 19.000 0.139 0.000 1.277 59 A HN 0.641 nan 8.150 nan 0.000 0.417 60 I N -2.145 118.553 120.570 0.214 0.000 2.934 60 I HA 0.931 5.100 4.170 -0.001 0.000 0.306 60 I C -0.123 176.061 176.117 0.111 0.000 1.110 60 I CA -1.165 60.199 61.300 0.106 0.000 1.019 60 I CB 2.338 40.338 38.000 -0.001 0.000 1.227 60 I HN 0.979 nan 8.210 nan 0.000 0.434 61 A N 3.833 126.723 122.820 0.117 0.000 2.318 61 A HA 0.827 5.147 4.320 -0.001 0.000 0.324 61 A C -0.818 176.895 177.584 0.216 0.000 1.170 61 A CA -0.628 51.531 52.037 0.203 0.000 0.810 61 A CB 1.383 20.527 19.000 0.240 0.000 1.198 61 A HN 0.568 nan 8.150 nan 0.000 0.484 62 V N 2.979 122.951 119.914 0.097 0.000 2.540 62 V HA 0.350 4.469 4.120 -0.001 0.000 0.302 62 V C 0.202 175.984 176.094 -0.520 0.000 1.035 62 V CA -0.846 61.390 62.300 -0.106 0.000 0.873 62 V CB 1.774 33.533 31.823 -0.106 0.000 0.992 62 V HN 0.970 nan 8.190 nan 0.000 0.428 63 K N 2.907 122.862 120.400 -0.742 0.000 2.298 63 K HA 0.630 4.949 4.320 -0.001 0.000 0.280 63 K C -0.004 176.308 176.600 -0.480 0.000 1.032 63 K CA 0.234 55.883 56.287 -1.064 0.000 0.958 63 K CB 1.052 33.197 32.500 -0.592 0.000 0.978 63 K HN 1.018 nan 8.250 nan 0.000 0.472 64 G N 3.168 111.734 108.800 -0.390 0.000 2.405 64 G HA2 0.060 4.020 3.960 -0.001 0.000 0.312 64 G HA3 0.060 4.020 3.960 -0.001 0.000 0.312 64 G C -2.001 172.814 174.900 -0.142 0.000 1.579 64 G CA -0.711 44.263 45.100 -0.210 0.000 0.933 64 G HN 0.601 nan 8.290 nan 0.000 0.628 65 D N 2.121 122.464 120.400 -0.095 0.000 2.274 65 D HA 0.249 4.889 4.640 -0.001 0.000 0.239 65 D C 1.821 178.090 176.300 -0.051 0.000 1.104 65 D CA -0.258 53.708 54.000 -0.058 0.000 0.840 65 D CB 1.999 42.776 40.800 -0.038 0.000 1.100 65 D HN 0.520 nan 8.370 nan 0.000 0.477 66 V N 2.210 122.099 119.914 -0.043 0.000 3.241 66 V HA -0.110 4.010 4.120 -0.001 0.000 0.269 66 V C 1.531 177.611 176.094 -0.022 0.000 1.151 66 V CA 1.971 64.248 62.300 -0.038 0.000 1.158 66 V CB -1.255 30.549 31.823 -0.033 0.000 0.764 66 V HN 0.664 nan 8.190 nan 0.000 0.508 67 T N -2.426 112.118 114.554 -0.016 0.000 3.086 67 T HA 0.304 4.653 4.350 -0.001 0.000 0.250 67 T C 0.469 175.167 174.700 -0.003 0.000 1.074 67 T CA 0.218 62.316 62.100 -0.004 0.000 0.988 67 T CB 0.032 68.899 68.868 -0.002 0.000 0.988 67 T HN 0.318 nan 8.240 nan 0.000 0.530 68 V N 2.356 122.260 119.914 -0.016 0.000 2.313 68 V HA 0.313 4.433 4.120 -0.001 0.000 0.278 68 V C 1.451 177.529 176.094 -0.027 0.000 1.017 68 V CA -0.818 61.471 62.300 -0.019 0.000 0.823 68 V CB 1.075 32.882 31.823 -0.026 0.000 1.010 68 V HN 0.433 nan 8.190 nan 0.000 0.443 69 E N 3.691 123.881 120.200 -0.016 0.000 2.108 69 E HA -0.286 4.063 4.350 -0.001 0.000 0.203 69 E C 2.103 178.677 176.600 -0.043 0.000 1.022 69 E CA 2.293 58.679 56.400 -0.024 0.000 0.823 69 E CB 0.148 29.844 29.700 -0.006 0.000 0.744 69 E HN 0.869 nan 8.360 nan 0.000 0.456 70 S N 0.199 115.876 115.700 -0.038 0.000 2.383 70 S HA -0.173 4.297 4.470 -0.001 0.000 0.227 70 S C 1.532 176.095 174.600 -0.062 0.000 1.026 70 S CA 1.351 59.523 58.200 -0.046 0.000 0.981 70 S CB -0.262 62.916 63.200 -0.037 0.000 0.818 70 S HN 0.248 nan 8.310 nan 0.000 0.472 71 D N 1.566 121.928 120.400 -0.064 0.000 2.117 71 D HA -0.013 4.627 4.640 -0.001 0.000 0.197 71 D C 2.075 178.318 176.300 -0.095 0.000 0.987 71 D CA 0.946 54.897 54.000 -0.082 0.000 0.829 71 D CB -0.532 40.219 40.800 -0.081 0.000 0.961 71 D HN 0.333 nan 8.370 nan 0.000 0.460 72 V N 0.873 120.734 119.914 -0.089 0.000 2.307 72 V HA -0.187 3.933 4.120 -0.001 0.000 0.245 72 V C 2.462 178.485 176.094 -0.118 0.000 1.045 72 V CA 1.046 63.283 62.300 -0.105 0.000 1.024 72 V CB -0.344 31.417 31.823 -0.103 0.000 0.651 72 V HN 0.203 nan 8.190 nan 0.000 0.449 73 I N 0.726 121.232 120.570 -0.107 0.000 2.163 73 I HA -0.289 3.880 4.170 -0.001 0.000 0.243 73 I C 2.436 178.487 176.117 -0.109 0.000 1.085 73 I CA 2.260 63.495 61.300 -0.108 0.000 1.347 73 I CB -0.530 37.420 38.000 -0.084 0.000 1.044 73 I HN 0.418 nan 8.210 nan 0.000 0.408 74 N N 1.012 119.653 118.700 -0.098 0.000 2.223 74 N HA -0.208 4.532 4.740 -0.001 0.000 0.185 74 N C 1.764 177.206 175.510 -0.114 0.000 1.016 74 N CA 0.948 53.939 53.050 -0.099 0.000 0.863 74 N CB -0.104 38.330 38.487 -0.089 0.000 0.983 74 N HN 0.173 nan 8.380 nan 0.000 0.429 75 L N -0.001 121.149 121.223 -0.122 0.000 2.017 75 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 75 L C 1.956 178.743 176.870 -0.137 0.000 1.073 75 L CA 1.449 56.213 54.840 -0.127 0.000 0.745 75 L CB -0.753 41.231 42.059 -0.125 0.000 0.894 75 L HN 0.070 nan 8.230 nan 0.000 0.432 76 V N -0.412 119.406 119.914 -0.160 0.000 2.358 76 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 76 V C 2.675 178.638 176.094 -0.217 0.000 1.047 76 V CA 1.571 63.747 62.300 -0.207 0.000 1.035 76 V CB -0.718 30.960 31.823 -0.241 0.000 0.658 76 V HN 0.504 nan 8.190 nan 0.000 0.452 77 Q N 0.002 119.697 119.800 -0.174 0.000 2.124 77 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 77 Q C 2.519 178.433 176.000 -0.143 0.000 0.977 77 Q CA 1.874 57.585 55.803 -0.153 0.000 0.850 77 Q CB -0.693 27.979 28.738 -0.111 0.000 0.901 77 Q HN 0.627 nan 8.270 nan 0.000 0.429 78 S N 1.125 116.744 115.700 -0.134 0.000 2.383 78 S HA -0.144 4.325 4.470 -0.001 0.000 0.229 78 S C 1.995 176.503 174.600 -0.153 0.000 1.030 78 S CA 1.081 59.201 58.200 -0.134 0.000 1.002 78 S CB -0.225 62.903 63.200 -0.120 0.000 0.829 78 S HN 0.529 nan 8.310 nan 0.000 0.467 79 A N 1.438 124.180 122.820 -0.130 0.000 1.877 79 A HA -0.024 4.295 4.320 -0.001 0.000 0.216 79 A C 2.053 179.591 177.584 -0.078 0.000 1.186 79 A CA 1.215 53.211 52.037 -0.069 0.000 0.620 79 A CB -0.664 18.303 19.000 -0.056 0.000 0.822 79 A HN 0.502 nan 8.150 nan 0.000 0.443 80 I N -0.716 119.761 120.570 -0.155 0.000 2.394 80 I HA -0.207 3.963 4.170 -0.001 0.000 0.251 80 I C 2.482 178.547 176.117 -0.086 0.000 1.136 80 I CA 1.616 62.833 61.300 -0.139 0.000 1.425 80 I CB -0.202 37.662 38.000 -0.226 0.000 1.079 80 I HN 0.354 nan 8.210 nan 0.000 0.425 81 K N 1.017 121.348 120.400 -0.115 0.000 2.031 81 K HA -0.235 4.084 4.320 -0.001 0.000 0.205 81 K C 2.120 178.631 176.600 -0.149 0.000 1.049 81 K CA 1.620 57.842 56.287 -0.108 0.000 0.939 81 K CB 0.095 32.528 32.500 -0.111 0.000 0.717 81 K HN 0.081 nan 8.250 nan 0.000 0.438 82 E N -0.232 119.813 120.200 -0.258 0.000 2.028 82 E HA -0.106 4.243 4.350 -0.001 0.000 0.190 82 E C 1.253 177.579 176.600 -0.458 0.000 0.984 82 E CA 1.501 57.623 56.400 -0.464 0.000 0.800 82 E CB -0.040 29.178 29.700 -0.803 0.000 0.758 82 E HN 0.297 nan 8.360 nan 0.000 0.448 83 F N -1.121 118.810 119.950 -0.033 0.000 2.721 83 F HA 0.400 4.928 4.527 0.001 0.000 0.301 83 F C 1.704 177.496 175.800 -0.013 0.000 1.096 83 F CA 0.454 58.441 58.000 -0.021 0.000 1.308 83 F CB 0.694 39.679 39.000 -0.025 0.000 1.086 83 F HN 0.244 nan 8.300 nan 0.000 0.587 84 G N 0.911 109.774 108.800 0.105 0.000 2.179 84 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 84 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 84 G C 0.349 175.312 174.900 0.104 0.000 0.977 84 G CA 0.589 45.739 45.100 0.083 0.000 0.641 84 G HN 0.553 nan 8.290 nan 0.000 0.533 85 K N -2.023 118.439 120.400 0.104 0.000 2.680 85 K HA 0.804 5.124 4.320 -0.001 0.000 0.295 85 K C -1.956 174.657 176.600 0.022 0.000 1.052 85 K CA -1.243 55.123 56.287 0.131 0.000 0.863 85 K CB 1.277 33.891 32.500 0.189 0.000 1.549 85 K HN 0.845 nan 8.250 nan 0.000 0.391 86 L N 0.882 122.149 121.223 0.074 0.000 2.464 86 L HA 0.474 4.813 4.340 -0.001 0.000 0.266 86 L C -1.046 176.052 176.870 0.379 0.000 0.965 86 L CA 0.077 54.955 54.840 0.064 0.000 0.833 86 L CB 2.109 43.997 42.059 -0.284 0.000 1.296 86 L HN 0.862 nan 8.230 nan 0.000 0.405 87 D N 2.683 123.208 120.400 0.209 0.000 2.531 87 D HA 0.229 4.869 4.640 -0.001 0.000 0.263 87 D C -0.493 175.868 176.300 0.102 0.000 1.057 87 D CA 0.741 54.811 54.000 0.116 0.000 0.909 87 D CB 1.409 42.205 40.800 -0.006 0.000 1.236 87 D HN 0.266 nan 8.370 nan 0.000 0.494 88 V N 2.021 121.972 119.914 0.062 0.000 2.638 88 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 88 V C -0.857 175.226 176.094 -0.018 0.000 1.052 88 V CA -0.728 61.572 62.300 -0.001 0.000 0.885 88 V CB 2.355 34.058 31.823 -0.200 0.000 0.999 88 V HN -0.000 nan 8.190 nan 0.000 0.424 89 M N 6.276 125.891 119.600 0.025 0.000 2.190 89 M HA 0.666 5.145 4.480 -0.001 0.000 0.312 89 M C -1.403 174.872 176.300 -0.042 0.000 0.990 89 M CA -0.201 55.075 55.300 -0.040 0.000 0.927 89 M CB 1.186 33.748 32.600 -0.064 0.000 1.571 89 M HN 0.552 nan 8.290 nan 0.000 0.427 90 I N 5.143 125.678 120.570 -0.058 0.000 2.411 90 I HA 0.351 4.521 4.170 -0.001 0.000 0.284 90 I C -0.422 175.682 176.117 -0.021 0.000 1.012 90 I CA -0.640 60.645 61.300 -0.024 0.000 1.119 90 I CB 1.255 39.252 38.000 -0.004 0.000 1.261 90 I HN 0.568 nan 8.210 nan 0.000 0.448 91 N N 5.398 124.087 118.700 -0.018 0.000 2.602 91 N HA 0.075 4.814 4.740 -0.001 0.000 0.238 91 N C 0.399 175.907 175.510 -0.002 0.000 1.084 91 N CA 0.086 53.124 53.050 -0.020 0.000 0.952 91 N CB 0.923 39.394 38.487 -0.027 0.000 1.244 91 N HN 0.623 nan 8.380 nan 0.000 0.512 92 N N 1.182 119.887 118.700 0.008 0.000 2.294 92 N HA 0.059 4.798 4.740 -0.001 0.000 0.186 92 N C 0.153 175.680 175.510 0.028 0.000 1.107 92 N CA -0.274 52.792 53.050 0.026 0.000 0.884 92 N CB 0.412 38.925 38.487 0.044 0.000 1.030 92 N HN 0.420 nan 8.380 nan 0.000 0.482 93 A N -0.090 122.740 122.820 0.017 0.000 2.540 93 A HA 0.534 4.853 4.320 -0.001 0.000 0.239 93 A C 0.611 178.208 177.584 0.022 0.000 1.061 93 A CA 0.673 52.722 52.037 0.020 0.000 0.758 93 A CB -0.329 18.674 19.000 0.005 0.000 0.991 93 A HN 0.410 nan 8.150 nan 0.000 0.502 94 G N 0.164 108.988 108.800 0.041 0.000 2.547 94 G HA2 0.644 4.603 3.960 -0.001 0.000 0.291 94 G HA3 0.644 4.603 3.960 -0.001 0.000 0.291 94 G C -1.101 173.847 174.900 0.081 0.000 1.471 94 G CA -0.095 45.040 45.100 0.059 0.000 0.798 94 G HN 1.823 nan 8.290 nan 0.000 0.504 95 L N -1.852 119.431 121.223 0.100 0.000 2.568 95 L HA 1.038 5.377 4.340 -0.001 0.000 0.257 95 L C -1.063 175.875 176.870 0.112 0.000 1.024 95 L CA -1.069 53.820 54.840 0.082 0.000 0.854 95 L CB 2.523 44.601 42.059 0.031 0.000 1.460 95 L HN 0.885 nan 8.230 nan 0.000 0.409 96 E N 0.928 121.162 120.200 0.057 0.000 2.423 96 E HA 0.552 4.901 4.350 -0.001 0.000 0.280 96 E C -2.021 174.653 176.600 0.124 0.000 1.030 96 E CA -0.977 55.450 56.400 0.044 0.000 0.812 96 E CB 2.348 31.976 29.700 -0.120 0.000 1.313 96 E HN 0.833 nan 8.360 nan 0.000 0.456 97 N N 0.278 119.133 118.700 0.259 0.000 2.666 97 N HA 0.192 4.932 4.740 -0.001 0.000 0.260 97 N C -3.256 172.171 175.510 -0.138 0.000 1.077 97 N CA -1.376 51.763 53.050 0.148 0.000 1.026 97 N CB 2.473 41.018 38.487 0.097 0.000 1.653 97 N HN 0.296 nan 8.380 nan 0.000 0.533 98 P HA 0.243 nan 4.420 nan 0.000 0.281 98 P C -0.789 176.184 177.300 -0.545 0.000 1.286 98 P CA -0.153 62.326 63.100 -1.035 0.000 0.772 98 P CB 1.056 32.285 31.700 -0.784 0.000 0.862 99 V N 2.506 122.089 119.914 -0.551 0.000 2.817 99 V HA 0.159 4.278 4.120 -0.001 0.000 0.303 99 V C 0.306 176.198 176.094 -0.337 0.000 1.151 99 V CA -0.698 61.389 62.300 -0.356 0.000 0.929 99 V CB 2.073 33.727 31.823 -0.282 0.000 1.030 99 V HN 0.412 nan 8.190 nan 0.000 0.427 100 S N 2.248 117.791 115.700 -0.262 0.000 2.537 100 S HA 0.074 4.543 4.470 -0.001 0.000 0.286 100 S C 1.505 175.989 174.600 -0.193 0.000 1.299 100 S CA 0.126 58.212 58.200 -0.190 0.000 1.067 100 S CB 1.064 64.169 63.200 -0.157 0.000 0.864 100 S HN 0.879 nan 8.310 nan 0.000 0.494 101 S N 2.669 118.323 115.700 -0.077 0.000 2.378 101 S HA -0.228 4.241 4.470 -0.001 0.000 0.229 101 S C 1.897 176.474 174.600 -0.037 0.000 1.052 101 S CA 1.861 60.035 58.200 -0.043 0.000 1.084 101 S CB -0.575 62.641 63.200 0.026 0.000 0.950 101 S HN 0.964 nan 8.310 nan 0.000 0.440 102 H N 0.584 119.609 119.070 -0.075 0.000 2.561 102 H HA 0.169 4.725 4.556 -0.001 0.000 0.278 102 H C 0.955 176.241 175.328 -0.070 0.000 1.014 102 H CA 1.078 57.085 56.048 -0.069 0.000 1.211 102 H CB -0.278 29.452 29.762 -0.054 0.000 1.365 102 H HN 0.508 nan 8.280 nan 0.000 0.594 103 E N 0.079 120.003 120.200 -0.460 0.000 2.526 103 E HA 0.150 4.499 4.350 -0.001 0.000 0.208 103 E C 0.288 176.761 176.600 -0.210 0.000 0.997 103 E CA -0.388 55.796 56.400 -0.360 0.000 0.961 103 E CB 0.632 30.064 29.700 -0.446 0.000 1.030 103 E HN 0.268 nan 8.360 nan 0.000 0.483 104 M N 2.514 122.007 119.600 -0.179 0.000 2.188 104 M HA 0.092 4.572 4.480 -0.001 0.000 0.354 104 M C 0.124 176.384 176.300 -0.067 0.000 1.342 104 M CA -0.185 55.038 55.300 -0.128 0.000 1.117 104 M CB 0.565 33.083 32.600 -0.137 0.000 1.670 104 M HN -0.065 nan 8.290 nan 0.000 0.466 105 S N 4.718 120.399 115.700 -0.031 0.000 2.603 105 S HA 0.158 4.628 4.470 -0.001 0.000 0.268 105 S C 1.015 175.654 174.600 0.064 0.000 1.317 105 S CA -0.903 57.298 58.200 0.002 0.000 1.012 105 S CB 1.091 64.296 63.200 0.008 0.000 0.926 105 S HN 0.966 nan 8.310 nan 0.000 0.539 106 L N 1.489 122.745 121.223 0.054 0.000 2.046 106 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 106 L C 2.918 179.896 176.870 0.180 0.000 1.077 106 L CA 1.773 56.678 54.840 0.108 0.000 0.747 106 L CB -0.732 41.360 42.059 0.054 0.000 0.896 106 L HN 1.001 nan 8.230 nan 0.000 0.432 107 S N -0.258 115.511 115.700 0.114 0.000 2.359 107 S HA -0.246 4.223 4.470 -0.001 0.000 0.224 107 S C 1.528 176.209 174.600 0.134 0.000 1.035 107 S CA 1.998 60.261 58.200 0.105 0.000 1.018 107 S CB -0.192 63.046 63.200 0.064 0.000 0.876 107 S HN 0.468 nan 8.310 nan 0.000 0.448 108 D N 0.524 121.011 120.400 0.145 0.000 2.097 108 D HA -0.098 4.541 4.640 -0.001 0.000 0.195 108 D C 1.530 178.021 176.300 0.319 0.000 0.989 108 D CA 1.088 55.203 54.000 0.190 0.000 0.827 108 D CB -0.538 40.348 40.800 0.144 0.000 0.966 108 D HN 0.616 nan 8.370 nan 0.000 0.456 109 W N 1.887 123.270 121.300 0.139 0.000 2.333 109 W HA -0.201 4.458 4.660 -0.001 0.000 0.316 109 W C 1.481 178.083 176.519 0.139 0.000 1.215 109 W CA 1.118 58.566 57.345 0.171 0.000 1.278 109 W CB -0.460 29.043 29.460 0.072 0.000 1.154 109 W HN -0.063 nan 8.180 nan 0.000 0.486 110 N N 0.926 119.767 118.700 0.235 0.000 2.166 110 N HA -0.182 4.557 4.740 -0.001 0.000 0.186 110 N C 1.733 177.239 175.510 -0.007 0.000 1.019 110 N CA 1.758 54.864 53.050 0.094 0.000 0.856 110 N CB -0.731 37.855 38.487 0.165 0.000 0.993 110 N HN 0.283 nan 8.380 nan 0.000 0.426 111 K N 0.650 121.067 120.400 0.028 0.000 2.026 111 K HA -0.047 4.272 4.320 -0.001 0.000 0.208 111 K C 1.822 178.388 176.600 -0.056 0.000 1.048 111 K CA 0.883 57.171 56.287 0.002 0.000 0.929 111 K CB 0.045 32.563 32.500 0.031 0.000 0.713 111 K HN -0.090 nan 8.250 nan 0.000 0.439 112 V N 1.592 121.443 119.914 -0.105 0.000 2.358 112 V HA -0.244 3.876 4.120 -0.001 0.000 0.246 112 V C 2.268 178.221 176.094 -0.234 0.000 1.047 112 V CA 1.264 63.443 62.300 -0.203 0.000 1.035 112 V CB -0.336 31.229 31.823 -0.429 0.000 0.658 112 V HN 0.328 nan 8.190 nan 0.000 0.452 113 I N -0.031 120.341 120.570 -0.330 0.000 2.226 113 I HA -0.211 3.959 4.170 -0.001 0.000 0.245 113 I C 2.379 178.398 176.117 -0.163 0.000 1.100 113 I CA 1.660 62.762 61.300 -0.331 0.000 1.374 113 I CB -1.185 36.533 38.000 -0.469 0.000 1.057 113 I HN 0.389 nan 8.210 nan 0.000 0.413 114 D N 0.494 120.828 120.400 -0.110 0.000 2.097 114 D HA -0.139 4.500 4.640 -0.001 0.000 0.195 114 D C 2.015 178.293 176.300 -0.036 0.000 0.989 114 D CA 1.795 55.767 54.000 -0.046 0.000 0.827 114 D CB 0.364 41.152 40.800 -0.021 0.000 0.966 114 D HN 0.301 nan 8.370 nan 0.000 0.456 115 T N 0.786 115.311 114.554 -0.049 0.000 2.770 115 T HA -0.066 4.283 4.350 -0.001 0.000 0.258 115 T C 1.665 176.339 174.700 -0.043 0.000 1.039 115 T CA 0.743 62.822 62.100 -0.035 0.000 1.143 115 T CB -0.172 68.680 68.868 -0.028 0.000 0.866 115 T HN 0.038 nan 8.240 nan 0.000 0.428 116 N N 1.107 119.763 118.700 -0.075 0.000 2.106 116 N HA 0.009 4.749 4.740 -0.001 0.000 0.188 116 N C 1.560 177.020 175.510 -0.084 0.000 1.029 116 N CA 0.710 53.703 53.050 -0.096 0.000 0.848 116 N CB -0.431 37.952 38.487 -0.174 0.000 1.007 116 N HN 0.162 nan 8.380 nan 0.000 0.423 117 L N 0.002 121.175 121.223 -0.084 0.000 2.276 117 L HA 0.172 4.512 4.340 -0.001 0.000 0.194 117 L C 1.831 178.715 176.870 0.022 0.000 1.099 117 L CA 1.603 56.415 54.840 -0.045 0.000 0.800 117 L CB -1.155 40.858 42.059 -0.076 0.000 0.994 117 L HN 0.021 nan 8.230 nan 0.000 0.475 118 T N -0.097 114.467 114.554 0.018 0.000 2.788 118 T HA -0.099 4.250 4.350 -0.001 0.000 0.268 118 T C 1.666 176.439 174.700 0.121 0.000 1.044 118 T CA 1.251 63.406 62.100 0.092 0.000 1.139 118 T CB -0.878 68.020 68.868 0.051 0.000 0.867 118 T HN 0.574 nan 8.240 nan 0.000 0.454 119 G N 1.079 109.905 108.800 0.044 0.000 2.418 119 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.217 119 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.217 119 G C 1.806 176.712 174.900 0.009 0.000 1.158 119 G CA 0.850 45.960 45.100 0.016 0.000 0.771 119 G HN 0.584 nan 8.290 nan 0.000 0.545 120 A N 0.323 123.156 122.820 0.023 0.000 1.930 120 A HA 0.126 4.446 4.320 -0.001 0.000 0.217 120 A C 2.124 179.729 177.584 0.034 0.000 1.175 120 A CA 1.503 53.548 52.037 0.013 0.000 0.627 120 A CB -0.481 18.527 19.000 0.012 0.000 0.815 120 A HN 0.449 nan 8.150 nan 0.000 0.443 121 F N 0.798 120.725 119.950 -0.038 0.000 2.102 121 F HA -0.126 4.400 4.527 -0.001 0.000 0.298 121 F C 1.829 177.605 175.800 -0.040 0.000 1.105 121 F CA 1.650 59.632 58.000 -0.030 0.000 1.239 121 F CB -0.419 38.569 39.000 -0.020 0.000 0.991 121 F HN 0.135 nan 8.300 nan 0.000 0.474 122 L N 0.266 121.329 121.223 -0.265 0.000 2.012 122 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 122 L C 2.839 179.514 176.870 -0.325 0.000 1.073 122 L CA 1.548 56.170 54.840 -0.363 0.000 0.748 122 L CB -1.713 40.277 42.059 -0.115 0.000 0.891 122 L HN 0.391 nan 8.230 nan 0.000 0.431 123 G N -1.099 107.577 108.800 -0.207 0.000 2.418 123 G HA2 -0.224 3.735 3.960 -0.001 0.000 0.217 123 G HA3 -0.224 3.735 3.960 -0.001 0.000 0.217 123 G C 1.741 176.506 174.900 -0.224 0.000 1.158 123 G CA 0.924 45.912 45.100 -0.186 0.000 0.771 123 G HN 0.343 nan 8.290 nan 0.000 0.545 124 S N -0.204 115.365 115.700 -0.219 0.000 2.355 124 S HA -0.056 4.413 4.470 -0.001 0.000 0.222 124 S C 2.252 176.668 174.600 -0.306 0.000 1.031 124 S CA 1.010 59.087 58.200 -0.204 0.000 0.993 124 S CB -0.204 62.928 63.200 -0.113 0.000 0.859 124 S HN 0.440 nan 8.310 nan 0.000 0.453 125 R N 1.170 121.397 120.500 -0.454 0.000 2.083 125 R HA -0.118 4.221 4.340 -0.001 0.000 0.237 125 R C 1.940 178.024 176.300 -0.359 0.000 1.137 125 R CA 1.406 57.220 56.100 -0.476 0.000 0.951 125 R CB -0.160 29.676 30.300 -0.773 0.000 0.851 125 R HN 0.260 nan 8.270 nan 0.000 0.434 126 E N 0.367 120.366 120.200 -0.336 0.000 2.051 126 E HA -0.150 4.200 4.350 -0.001 0.000 0.192 126 E C 1.903 178.304 176.600 -0.332 0.000 0.991 126 E CA 1.340 57.574 56.400 -0.277 0.000 0.799 126 E CB -0.389 29.167 29.700 -0.239 0.000 0.748 126 E HN 0.456 nan 8.360 nan 0.000 0.449 127 A N 1.292 123.864 122.820 -0.414 0.000 1.877 127 A HA -0.152 4.168 4.320 -0.001 0.000 0.216 127 A C 2.373 179.371 177.584 -0.977 0.000 1.186 127 A CA 1.325 52.946 52.037 -0.694 0.000 0.620 127 A CB -0.724 17.935 19.000 -0.568 0.000 0.822 127 A HN 0.190 nan 8.150 nan 0.000 0.443 128 I N -0.558 119.667 120.570 -0.575 0.000 2.315 128 I HA -0.246 3.924 4.170 -0.001 0.000 0.248 128 I C 2.518 178.431 176.117 -0.340 0.000 1.117 128 I CA 1.733 62.777 61.300 -0.426 0.000 1.404 128 I CB -0.268 37.408 38.000 -0.540 0.000 1.071 128 I HN 0.410 nan 8.210 nan 0.000 0.419 129 K N 0.852 121.077 120.400 -0.291 0.000 2.032 129 K HA -0.279 4.040 4.320 -0.001 0.000 0.209 129 K C 2.419 178.957 176.600 -0.103 0.000 1.048 129 K CA 1.859 58.048 56.287 -0.164 0.000 0.927 129 K CB -0.343 32.077 32.500 -0.135 0.000 0.712 129 K HN 0.275 nan 8.250 nan 0.000 0.441 130 Y N 0.525 120.664 120.300 -0.269 0.000 2.145 130 Y HA -0.217 4.333 4.550 -0.001 0.000 0.286 130 Y C 1.693 177.573 175.900 -0.034 0.000 1.145 130 Y CA 1.576 59.563 58.100 -0.188 0.000 1.148 130 Y CB -0.372 37.921 38.460 -0.279 0.000 0.981 130 Y HN -0.003 nan 8.280 nan 0.000 0.507 131 F N -0.283 119.545 119.950 -0.204 0.000 2.126 131 F HA -0.216 4.311 4.527 -0.000 0.000 0.299 131 F C 2.504 178.162 175.800 -0.236 0.000 1.096 131 F CA 1.252 59.090 58.000 -0.271 0.000 1.255 131 F CB -1.447 37.477 39.000 -0.128 0.000 0.997 131 F HN -0.014 nan 8.300 nan 0.000 0.479 132 V N -0.116 119.811 119.914 0.021 0.000 2.283 132 V HA -0.229 3.890 4.120 -0.001 0.000 0.243 132 V C 2.096 178.171 176.094 -0.032 0.000 1.039 132 V CA 1.795 64.103 62.300 0.014 0.000 1.016 132 V CB -0.660 31.186 31.823 0.039 0.000 0.650 132 V HN 0.266 nan 8.190 nan 0.000 0.449 133 E N 0.412 120.573 120.200 -0.066 0.000 2.333 133 E HA -0.124 4.225 4.350 -0.001 0.000 0.198 133 E C 0.934 177.473 176.600 -0.102 0.000 1.007 133 E CA 0.820 57.180 56.400 -0.066 0.000 0.845 133 E CB -0.073 29.598 29.700 -0.049 0.000 0.766 133 E HN 0.638 nan 8.360 nan 0.000 0.507 134 N N 0.696 119.286 118.700 -0.182 0.000 2.241 134 N HA 0.007 4.746 4.740 -0.001 0.000 0.238 134 N C -1.015 174.405 175.510 -0.150 0.000 1.244 134 N CA 0.080 53.012 53.050 -0.196 0.000 0.880 134 N CB 1.006 39.276 38.487 -0.361 0.000 1.179 134 N HN -0.055 nan 8.380 nan 0.000 0.513 135 D N 1.313 121.652 120.400 -0.103 0.000 2.697 135 D HA -0.159 4.480 4.640 -0.001 0.000 0.235 135 D C -0.681 175.565 176.300 -0.090 0.000 1.167 135 D CA 0.767 54.725 54.000 -0.070 0.000 0.656 135 D CB -1.157 39.614 40.800 -0.049 0.000 1.025 135 D HN 0.457 nan 8.370 nan 0.000 0.419 136 I N 0.307 120.807 120.570 -0.118 0.000 2.404 136 I HA 0.151 4.320 4.170 -0.001 0.000 0.293 136 I C 0.925 176.886 176.117 -0.261 0.000 0.992 136 I CA -0.859 60.346 61.300 -0.159 0.000 1.149 136 I CB 1.569 39.487 38.000 -0.136 0.000 1.315 136 I HN -0.149 nan 8.210 nan 0.000 0.446 137 K N 5.278 125.525 120.400 -0.256 0.000 3.216 137 K HA 0.198 4.518 4.320 -0.001 0.000 0.277 137 K C 0.638 176.948 176.600 -0.482 0.000 1.246 137 K CA -0.271 55.842 56.287 -0.289 0.000 1.227 137 K CB 0.012 32.412 32.500 -0.167 0.000 1.487 137 K HN 0.801 nan 8.250 nan 0.000 0.341 138 G N 0.276 108.467 108.800 -1.016 0.000 2.611 138 G HA2 0.092 4.052 3.960 -0.001 0.000 0.273 138 G HA3 0.092 4.052 3.960 -0.001 0.000 0.273 138 G C -0.358 174.045 174.900 -0.828 0.000 1.305 138 G CA -0.097 44.177 45.100 -1.377 0.000 1.010 138 G HN 0.229 nan 8.290 nan 0.000 0.509 139 T N -2.213 112.110 114.554 -0.385 0.000 2.896 139 T HA 0.529 4.879 4.350 -0.001 0.000 0.297 139 T C -1.281 173.500 174.700 0.135 0.000 1.108 139 T CA -0.469 61.589 62.100 -0.071 0.000 1.004 139 T CB 1.772 70.583 68.868 -0.096 0.000 1.159 139 T HN 0.464 nan 8.240 nan 0.000 0.499 140 V N 4.467 124.441 119.914 0.100 0.000 2.531 140 V HA 0.579 4.698 4.120 -0.001 0.000 0.301 140 V C -0.567 175.545 176.094 0.030 0.000 1.034 140 V CA -0.722 61.625 62.300 0.078 0.000 0.865 140 V CB 1.553 33.418 31.823 0.069 0.000 0.995 140 V HN 0.782 nan 8.190 nan 0.000 0.424 141 I N 4.754 125.335 120.570 0.019 0.000 2.389 141 I HA 0.467 4.637 4.170 -0.001 0.000 0.288 141 I C -0.469 175.654 176.117 0.010 0.000 0.999 141 I CA -0.451 60.860 61.300 0.018 0.000 1.129 141 I CB 1.706 39.731 38.000 0.042 0.000 1.288 141 I HN 0.523 nan 8.210 nan 0.000 0.444 142 N N 6.433 125.134 118.700 0.001 0.000 2.408 142 N HA 0.330 5.070 4.740 -0.001 0.000 0.280 142 N C -0.651 174.853 175.510 -0.010 0.000 1.002 142 N CA -0.700 52.346 53.050 -0.006 0.000 0.907 142 N CB 1.981 40.462 38.487 -0.010 0.000 1.161 142 N HN 0.455 nan 8.380 nan 0.000 0.488 143 M N 2.138 121.737 119.600 -0.001 0.000 2.341 143 M HA 0.112 4.592 4.480 -0.001 0.000 0.336 143 M C 0.756 177.047 176.300 -0.014 0.000 1.489 143 M CA 0.278 55.581 55.300 0.005 0.000 1.278 143 M CB -0.243 32.373 32.600 0.028 0.000 1.657 143 M HN 0.460 nan 8.290 nan 0.000 0.455 144 S N 2.633 118.315 115.700 -0.029 0.000 2.713 144 S HA 0.803 5.272 4.470 -0.001 0.000 0.213 144 S C -0.239 174.363 174.600 0.002 0.000 1.176 144 S CA 0.089 58.262 58.200 -0.044 0.000 1.256 144 S CB 0.483 63.644 63.200 -0.065 0.000 0.951 144 S HN 0.848 nan 8.310 nan 0.000 0.506 145 S N -1.564 114.156 115.700 0.034 0.000 2.633 145 S HA 0.203 4.673 4.470 -0.001 0.000 0.271 145 S C 0.458 175.133 174.600 0.125 0.000 1.112 145 S CA -0.044 58.213 58.200 0.095 0.000 0.828 145 S CB 0.513 63.840 63.200 0.211 0.000 1.086 145 S HN 1.195 nan 8.310 nan 0.000 0.461 146 V N 0.963 120.874 119.914 -0.006 0.000 2.720 146 V HA 0.028 4.147 4.120 -0.001 0.000 0.256 146 V C 1.702 177.635 176.094 -0.268 0.000 1.082 146 V CA 1.758 63.982 62.300 -0.127 0.000 1.101 146 V CB -1.238 30.327 31.823 -0.430 0.000 0.693 146 V HN 0.884 nan 8.190 nan 0.000 0.479 147 H N 1.714 120.775 119.070 -0.015 0.000 2.553 147 H HA 0.065 4.621 4.556 -0.001 0.000 0.269 147 H C 1.994 177.373 175.328 0.086 0.000 1.011 147 H CA 1.212 57.270 56.048 0.016 0.000 1.150 147 H CB -0.073 29.741 29.762 0.086 0.000 1.339 147 H HN 0.877 nan 8.280 nan 0.000 0.604 148 E N 0.331 120.624 120.200 0.154 0.000 2.489 148 E HA -0.014 4.336 4.350 -0.001 0.000 0.193 148 E C 1.762 178.448 176.600 0.142 0.000 1.057 148 E CA 0.365 56.845 56.400 0.133 0.000 0.866 148 E CB 0.415 30.178 29.700 0.105 0.000 0.916 148 E HN 0.225 nan 8.360 nan 0.000 0.500 149 K N 0.472 120.939 120.400 0.111 0.000 2.585 149 K HA 0.245 4.564 4.320 -0.001 0.000 0.198 149 K C 0.099 176.690 176.600 -0.015 0.000 1.403 149 K CA -0.188 56.125 56.287 0.043 0.000 1.021 149 K CB 0.618 33.105 32.500 -0.022 0.000 1.558 149 K HN 0.021 nan 8.250 nan 0.000 0.524 150 I N 4.608 125.130 120.570 -0.080 0.000 2.396 150 I HA 0.208 4.377 4.170 -0.001 0.000 0.289 150 I C -2.284 173.959 176.117 0.210 0.000 1.056 150 I CA -2.310 58.953 61.300 -0.062 0.000 1.365 150 I CB 1.089 38.929 38.000 -0.266 0.000 1.407 150 I HN 0.059 nan 8.210 nan 0.000 0.509 151 P HA -0.068 nan 4.420 nan 0.000 0.269 151 P C -1.044 176.496 177.300 0.401 0.000 1.217 151 P CA -0.019 63.246 63.100 0.276 0.000 0.783 151 P CB 0.349 32.172 31.700 0.205 0.000 0.898 152 W N 3.928 125.316 121.300 0.147 0.000 2.451 152 W HA 0.347 5.007 4.660 -0.001 0.000 0.285 152 W C -2.751 173.867 176.519 0.164 0.000 1.024 152 W CA -2.632 54.752 57.345 0.064 0.000 1.421 152 W CB -0.003 29.291 29.460 -0.276 0.000 1.319 152 W HN 0.292 nan 8.180 nan 0.000 0.366 153 P HA -0.005 nan 4.420 nan 0.000 0.264 153 P C 0.388 177.648 177.300 -0.067 0.000 1.183 153 P CA 0.754 63.923 63.100 0.114 0.000 0.763 153 P CB 0.737 32.512 31.700 0.126 0.000 0.807 154 L N 1.549 122.661 121.223 -0.186 0.000 4.610 154 L HA -0.222 4.117 4.340 -0.001 0.000 0.397 154 L C 0.332 176.714 176.870 -0.813 0.000 0.806 154 L CA 1.530 56.071 54.840 -0.498 0.000 2.169 154 L CB -2.022 39.668 42.059 -0.615 0.000 1.402 154 L HN 0.434 nan 8.230 nan 0.000 0.603 155 F N -2.113 117.653 119.950 -0.306 0.000 2.749 155 F HA 0.440 4.966 4.527 -0.001 0.000 0.380 155 F C 1.209 177.134 175.800 0.208 0.000 1.365 155 F CA 0.208 58.113 58.000 -0.157 0.000 1.186 155 F CB 0.560 39.111 39.000 -0.749 0.000 1.080 155 F HN -0.170 nan 8.300 nan 0.000 0.513 156 V N 1.144 121.208 119.914 0.249 0.000 2.392 156 V HA -0.323 3.797 4.120 -0.001 0.000 0.249 156 V C 2.688 179.076 176.094 0.490 0.000 1.059 156 V CA 2.742 65.252 62.300 0.350 0.000 1.051 156 V CB -0.352 31.633 31.823 0.269 0.000 0.658 156 V HN 0.638 nan 8.190 nan 0.000 0.455 157 H N -1.496 117.735 119.070 0.269 0.000 2.389 157 H HA -0.186 4.369 4.556 -0.001 0.000 0.299 157 H C 2.067 177.365 175.328 -0.050 0.000 1.081 157 H CA 2.080 58.072 56.048 -0.093 0.000 1.345 157 H CB -1.531 28.162 29.762 -0.115 0.000 1.393 157 H HN 0.576 nan 8.280 nan 0.000 0.520 158 Y N 1.739 122.181 120.300 0.236 0.000 2.184 158 Y HA 0.025 4.574 4.550 -0.001 0.000 0.290 158 Y C 2.871 178.890 175.900 0.197 0.000 1.129 158 Y CA 1.783 59.950 58.100 0.111 0.000 1.144 158 Y CB -0.568 38.030 38.460 0.230 0.000 0.995 158 Y HN 0.286 nan 8.280 nan 0.000 0.513 159 A N 0.560 123.676 122.820 0.494 0.000 1.908 159 A HA -0.171 4.148 4.320 -0.001 0.000 0.218 159 A C 2.387 180.082 177.584 0.184 0.000 1.181 159 A CA 2.021 54.282 52.037 0.373 0.000 0.627 159 A CB -1.530 17.726 19.000 0.426 0.000 0.818 159 A HN 0.604 nan 8.150 nan 0.000 0.445 160 A N 0.283 123.203 122.820 0.167 0.000 1.902 160 A HA -0.099 4.221 4.320 -0.001 0.000 0.217 160 A C 2.542 180.109 177.584 -0.027 0.000 1.181 160 A CA 2.436 54.534 52.037 0.102 0.000 0.623 160 A CB -1.046 18.046 19.000 0.153 0.000 0.818 160 A HN 1.045 nan 8.150 nan 0.000 0.443 161 S N -0.160 115.457 115.700 -0.138 0.000 2.368 161 S HA -0.186 4.284 4.470 -0.001 0.000 0.225 161 S C 1.852 176.361 174.600 -0.152 0.000 1.030 161 S CA 1.483 59.571 58.200 -0.187 0.000 0.999 161 S CB -0.278 62.762 63.200 -0.266 0.000 0.844 161 S HN 0.441 nan 8.310 nan 0.000 0.459 162 K N 1.435 121.726 120.400 -0.182 0.000 2.103 162 K HA 0.143 4.462 4.320 -0.001 0.000 0.204 162 K C 2.410 178.993 176.600 -0.029 0.000 1.052 162 K CA 1.188 57.393 56.287 -0.137 0.000 0.945 162 K CB -1.370 31.026 32.500 -0.173 0.000 0.722 162 K HN 0.540 nan 8.250 nan 0.000 0.443 163 G N 0.844 109.654 108.800 0.018 0.000 2.408 163 G HA2 -0.186 3.773 3.960 -0.001 0.000 0.217 163 G HA3 -0.186 3.773 3.960 -0.001 0.000 0.217 163 G C 1.659 176.579 174.900 0.033 0.000 1.150 163 G CA 1.013 46.145 45.100 0.052 0.000 0.776 163 G HN 0.416 nan 8.290 nan 0.000 0.542 164 G N 0.485 109.294 108.800 0.015 0.000 2.403 164 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.216 164 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.216 164 G C 1.730 176.632 174.900 0.003 0.000 1.154 164 G CA 0.913 46.019 45.100 0.010 0.000 0.784 164 G HN 0.414 nan 8.290 nan 0.000 0.538 165 M N 0.269 119.861 119.600 -0.014 0.000 2.159 165 M HA 0.026 4.506 4.480 -0.001 0.000 0.263 165 M C 2.464 178.765 176.300 0.001 0.000 1.063 165 M CA 1.752 57.046 55.300 -0.010 0.000 1.110 165 M CB -0.151 32.426 32.600 -0.039 0.000 1.374 165 M HN 0.244 nan 8.290 nan 0.000 0.411 166 K N 0.360 120.761 120.400 0.001 0.000 1.991 166 K HA -0.186 4.134 4.320 -0.001 0.000 0.212 166 K C 1.875 178.485 176.600 0.016 0.000 1.049 166 K CA 1.408 57.698 56.287 0.005 0.000 0.932 166 K CB -0.188 32.325 32.500 0.023 0.000 0.717 166 K HN 0.338 nan 8.250 nan 0.000 0.441 167 L N 1.179 122.416 121.223 0.024 0.000 2.141 167 L HA -0.159 4.180 4.340 -0.001 0.000 0.209 167 L C 2.503 179.394 176.870 0.034 0.000 1.094 167 L CA 1.437 56.293 54.840 0.028 0.000 0.763 167 L CB -0.856 41.220 42.059 0.029 0.000 0.908 167 L HN 0.508 nan 8.230 nan 0.000 0.437 168 M N -0.710 118.914 119.600 0.039 0.000 2.067 168 M HA -0.239 4.240 4.480 -0.001 0.000 0.260 168 M C 2.169 178.513 176.300 0.074 0.000 1.069 168 M CA 2.097 57.437 55.300 0.066 0.000 1.117 168 M CB -0.188 32.460 32.600 0.079 0.000 1.334 168 M HN 0.112 nan 8.290 nan 0.000 0.407 169 T N 1.144 115.728 114.554 0.050 0.000 2.684 169 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 169 T C 1.705 176.430 174.700 0.042 0.000 1.036 169 T CA 1.912 64.038 62.100 0.042 0.000 1.148 169 T CB -0.214 68.662 68.868 0.012 0.000 0.863 169 T HN 0.440 nan 8.240 nan 0.000 0.436 170 K N 0.273 120.690 120.400 0.028 0.000 2.057 170 K HA -0.084 4.235 4.320 -0.001 0.000 0.207 170 K C 2.606 179.225 176.600 0.031 0.000 1.049 170 K CA 1.545 57.845 56.287 0.021 0.000 0.931 170 K CB -0.358 32.150 32.500 0.014 0.000 0.714 170 K HN 0.247 nan 8.250 nan 0.000 0.440 171 T N 1.946 116.526 114.554 0.043 0.000 2.708 171 T HA -0.097 4.252 4.350 -0.001 0.000 0.266 171 T C 1.856 176.602 174.700 0.076 0.000 1.037 171 T CA 1.056 63.184 62.100 0.047 0.000 1.146 171 T CB -0.179 68.722 68.868 0.054 0.000 0.865 171 T HN 0.105 nan 8.240 nan 0.000 0.435 172 L N 0.676 121.977 121.223 0.129 0.000 2.046 172 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 172 L C 3.038 180.042 176.870 0.222 0.000 1.077 172 L CA 1.213 56.194 54.840 0.236 0.000 0.747 172 L CB -0.677 41.502 42.059 0.201 0.000 0.896 172 L HN 0.247 nan 8.230 nan 0.000 0.432 173 A N -0.005 122.885 122.820 0.115 0.000 1.877 173 A HA -0.220 4.099 4.320 -0.001 0.000 0.216 173 A C 2.197 179.805 177.584 0.041 0.000 1.186 173 A CA 1.712 53.794 52.037 0.075 0.000 0.620 173 A CB -0.656 18.361 19.000 0.028 0.000 0.822 173 A HN 0.327 nan 8.150 nan 0.000 0.443 174 L N -0.070 121.160 121.223 0.012 0.000 2.056 174 L HA -0.074 4.265 4.340 -0.001 0.000 0.207 174 L C 2.203 179.031 176.870 -0.070 0.000 1.078 174 L CA 2.580 57.404 54.840 -0.026 0.000 0.749 174 L CB -0.614 41.428 42.059 -0.027 0.000 0.901 174 L HN 0.586 nan 8.230 nan 0.000 0.433 175 E N -1.374 118.760 120.200 -0.109 0.000 2.077 175 E HA -0.246 4.104 4.350 -0.001 0.000 0.193 175 E C 1.360 177.642 176.600 -0.530 0.000 0.989 175 E CA 1.599 57.796 56.400 -0.338 0.000 0.800 175 E CB -0.175 29.260 29.700 -0.442 0.000 0.746 175 E HN 0.687 nan 8.360 nan 0.000 0.452 176 Y N -1.036 119.274 120.300 0.016 0.000 2.458 176 Y HA 0.350 4.899 4.550 -0.001 0.000 0.256 176 Y C 1.693 177.593 175.900 0.001 0.000 1.159 176 Y CA 0.117 58.227 58.100 0.017 0.000 1.261 176 Y CB 0.380 38.864 38.460 0.039 0.000 1.119 176 Y HN 0.115 nan 8.280 nan 0.000 0.524 177 A N 1.079 123.934 122.820 0.058 0.000 1.940 177 A HA -0.132 4.188 4.320 -0.001 0.000 0.219 177 A C -0.199 177.395 177.584 0.016 0.000 1.176 177 A CA 1.417 53.469 52.037 0.025 0.000 0.631 177 A CB -1.509 17.484 19.000 -0.012 0.000 0.814 177 A HN 0.269 nan 8.150 nan 0.000 0.446 178 P HA -0.122 nan 4.420 nan 0.000 0.219 178 P C 0.833 178.144 177.300 0.018 0.000 1.146 178 P CA 1.236 64.337 63.100 0.002 0.000 0.808 178 P CB -0.004 31.685 31.700 -0.018 0.000 0.779 179 K N -1.570 118.856 120.400 0.045 0.000 2.417 179 K HA 0.251 4.570 4.320 -0.001 0.000 0.196 179 K C 1.085 177.696 176.600 0.018 0.000 1.023 179 K CA 0.521 56.836 56.287 0.047 0.000 1.122 179 K CB -0.324 32.237 32.500 0.102 0.000 0.850 179 K HN 0.079 nan 8.250 nan 0.000 0.521 180 G N 1.938 110.745 108.800 0.012 0.000 2.155 180 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.257 180 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.257 180 G C 0.110 174.983 174.900 -0.044 0.000 0.983 180 G CA -0.077 45.013 45.100 -0.016 0.000 0.676 180 G HN 0.303 nan 8.290 nan 0.000 0.528 181 I N 1.144 121.710 120.570 -0.007 0.000 2.322 181 I HA 0.323 4.492 4.170 -0.001 0.000 0.292 181 I C 1.005 177.128 176.117 0.010 0.000 1.060 181 I CA -0.515 60.767 61.300 -0.029 0.000 1.309 181 I CB 0.612 38.651 38.000 0.065 0.000 1.415 181 I HN 0.042 nan 8.210 nan 0.000 0.492 182 R N 4.740 125.216 120.500 -0.040 0.000 2.410 182 R HA 0.636 4.976 4.340 -0.001 0.000 0.288 182 R C -1.053 175.249 176.300 0.003 0.000 1.051 182 R CA -0.425 55.660 56.100 -0.025 0.000 1.021 182 R CB 1.454 31.715 30.300 -0.065 0.000 1.032 182 R HN 0.352 nan 8.270 nan 0.000 0.481 183 V N 3.582 123.505 119.914 0.015 0.000 2.524 183 V HA 0.404 4.524 4.120 -0.001 0.000 0.297 183 V C -0.676 175.421 176.094 0.004 0.000 1.035 183 V CA -0.944 61.372 62.300 0.026 0.000 0.867 183 V CB 1.664 33.522 31.823 0.058 0.000 1.004 183 V HN 0.800 nan 8.190 nan 0.000 0.426 184 N N 2.817 121.515 118.700 -0.005 0.000 2.455 184 N HA 0.536 5.275 4.740 -0.001 0.000 0.278 184 N C -1.374 174.120 175.510 -0.027 0.000 1.291 184 N CA -0.755 52.283 53.050 -0.020 0.000 0.780 184 N CB 2.487 40.963 38.487 -0.018 0.000 1.520 184 N HN 0.524 nan 8.380 nan 0.000 0.486 185 N N 0.341 119.005 118.700 -0.060 0.000 2.370 185 N HA 0.561 5.301 4.740 -0.001 0.000 0.303 185 N C -0.753 174.687 175.510 -0.116 0.000 1.103 185 N CA -0.338 52.662 53.050 -0.084 0.000 0.848 185 N CB 1.776 40.190 38.487 -0.121 0.000 1.235 185 N HN 0.399 nan 8.380 nan 0.000 0.496 186 I N 0.018 120.534 120.570 -0.091 0.000 2.404 186 I HA 0.424 4.593 4.170 -0.001 0.000 0.293 186 I C 0.624 176.666 176.117 -0.124 0.000 0.992 186 I CA -0.817 60.429 61.300 -0.090 0.000 1.149 186 I CB 1.941 39.935 38.000 -0.010 0.000 1.315 186 I HN 0.492 nan 8.210 nan 0.000 0.446 187 G N 6.777 115.463 108.800 -0.190 0.000 3.102 187 G HA2 0.532 4.491 3.960 -0.001 0.000 0.345 187 G HA3 0.532 4.491 3.960 -0.001 0.000 0.345 187 G C -2.909 172.057 174.900 0.110 0.000 1.200 187 G CA -1.196 43.859 45.100 -0.075 0.000 1.163 187 G HN 0.261 nan 8.290 nan 0.000 0.465 188 P HA 0.235 nan 4.420 nan 0.000 0.275 188 P C 0.852 178.156 177.300 0.007 0.000 1.228 188 P CA 0.084 63.211 63.100 0.045 0.000 0.786 188 P CB 1.866 33.592 31.700 0.044 0.000 0.927 189 G N 1.336 110.116 108.800 -0.032 0.000 2.829 189 G HA2 0.497 4.456 3.960 -0.001 0.000 0.173 189 G HA3 0.497 4.456 3.960 -0.001 0.000 0.173 189 G C -0.676 174.183 174.900 -0.068 0.000 1.476 189 G CA -0.481 44.554 45.100 -0.107 0.000 1.072 189 G HN 0.579 nan 8.290 nan 0.000 0.577 190 A N -0.198 122.582 122.820 -0.066 0.000 2.404 190 A HA 0.548 4.867 4.320 -0.001 0.000 0.273 190 A C -0.410 177.215 177.584 0.069 0.000 1.144 190 A CA 0.022 52.084 52.037 0.041 0.000 0.806 190 A CB -0.204 18.807 19.000 0.019 0.000 1.080 190 A HN 0.336 nan 8.150 nan 0.000 0.509 191 I N 2.853 123.512 120.570 0.149 0.000 2.466 191 I HA 0.185 4.354 4.170 -0.001 0.000 0.289 191 I C -0.500 175.741 176.117 0.206 0.000 1.026 191 I CA -1.013 60.370 61.300 0.137 0.000 1.078 191 I CB 1.578 39.631 38.000 0.087 0.000 1.249 191 I HN 0.535 nan 8.210 nan 0.000 0.429 192 N N 5.445 124.273 118.700 0.214 0.000 2.418 192 N HA 0.101 4.841 4.740 -0.001 0.000 0.277 192 N C 0.177 175.762 175.510 0.126 0.000 1.317 192 N CA 0.372 53.556 53.050 0.224 0.000 0.922 192 N CB 0.440 39.042 38.487 0.191 0.000 1.194 192 N HN 0.751 nan 8.380 nan 0.000 0.485 193 T N -1.295 113.307 114.554 0.080 0.000 2.812 193 T HA 0.418 4.767 4.350 -0.001 0.000 0.294 193 T C -1.998 172.701 174.700 -0.002 0.000 1.159 193 T CA -1.291 60.833 62.100 0.039 0.000 1.008 193 T CB 2.453 71.344 68.868 0.038 0.000 1.289 193 T HN 0.007 nan 8.240 nan 0.000 0.514 194 P HA -0.121 nan 4.420 nan 0.000 0.216 194 P C 1.606 178.879 177.300 -0.046 0.000 1.153 194 P CA 0.889 63.981 63.100 -0.013 0.000 0.858 194 P CB -0.079 31.623 31.700 0.002 0.000 0.789 195 I N -0.269 120.270 120.570 -0.051 0.000 2.700 195 I HA -0.137 4.033 4.170 -0.001 0.000 0.261 195 I C 1.086 177.100 176.117 -0.172 0.000 1.219 195 I CA 1.461 62.715 61.300 -0.077 0.000 1.463 195 I CB -0.620 37.350 38.000 -0.050 0.000 1.092 195 I HN -0.144 nan 8.210 nan 0.000 0.452 196 N N -0.182 118.370 118.700 -0.247 0.000 2.181 196 N HA 0.263 5.002 4.740 -0.001 0.000 0.207 196 N C 1.736 176.985 175.510 -0.434 0.000 1.182 196 N CA 0.762 53.468 53.050 -0.574 0.000 0.893 196 N CB 0.113 38.084 38.487 -0.860 0.000 1.032 196 N HN 0.327 nan 8.380 nan 0.000 0.513 197 A N 2.280 125.002 122.820 -0.164 0.000 1.884 197 A HA -0.252 4.067 4.320 -0.001 0.000 0.219 197 A C 2.121 179.691 177.584 -0.024 0.000 1.197 197 A CA 2.084 54.094 52.037 -0.045 0.000 0.637 197 A CB -0.431 18.561 19.000 -0.015 0.000 0.827 197 A HN 0.402 nan 8.150 nan 0.000 0.450 198 E N 0.408 120.578 120.200 -0.049 0.000 2.072 198 E HA -0.216 4.133 4.350 -0.001 0.000 0.191 198 E C 1.947 178.548 176.600 0.001 0.000 0.985 198 E CA 1.739 58.130 56.400 -0.015 0.000 0.801 198 E CB -0.664 29.025 29.700 -0.019 0.000 0.750 198 E HN 0.670 nan 8.360 nan 0.000 0.452 199 K N -0.427 119.935 120.400 -0.063 0.000 2.057 199 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 199 K C 1.752 178.484 176.600 0.220 0.000 1.049 199 K CA 1.344 57.629 56.287 -0.004 0.000 0.931 199 K CB -0.140 32.261 32.500 -0.164 0.000 0.714 199 K HN 0.061 nan 8.250 nan 0.000 0.440 200 F N 0.215 120.188 119.950 0.037 0.000 2.780 200 F HA 0.185 4.712 4.527 -0.001 0.000 0.299 200 F C 2.056 177.875 175.800 0.032 0.000 1.146 200 F CA 0.037 58.058 58.000 0.036 0.000 1.428 200 F CB -0.715 38.307 39.000 0.037 0.000 1.115 200 F HN 0.055 nan 8.300 nan 0.000 0.583 201 A N -0.722 122.215 122.820 0.195 0.000 2.016 201 A HA -0.111 4.209 4.320 -0.001 0.000 0.217 201 A C 0.770 178.412 177.584 0.098 0.000 1.162 201 A CA 0.617 52.725 52.037 0.119 0.000 0.662 201 A CB -0.594 18.452 19.000 0.077 0.000 0.812 201 A HN 0.169 nan 8.150 nan 0.000 0.450 202 D N 0.126 120.591 120.400 0.109 0.000 2.339 202 D HA 0.174 4.813 4.640 -0.001 0.000 0.256 202 D C -1.205 175.146 176.300 0.085 0.000 1.214 202 D CA -2.197 51.854 54.000 0.085 0.000 0.877 202 D CB 1.068 41.918 40.800 0.084 0.000 1.111 202 D HN 0.077 nan 8.370 nan 0.000 0.478 203 P HA -0.217 nan 4.420 nan 0.000 0.217 203 P C 1.094 178.418 177.300 0.040 0.000 1.148 203 P CA 1.090 64.216 63.100 0.044 0.000 0.828 203 P CB 0.397 32.116 31.700 0.032 0.000 0.783 204 E N 0.019 120.247 120.200 0.046 0.000 2.047 204 E HA -0.179 4.171 4.350 -0.001 0.000 0.191 204 E C 2.328 178.962 176.600 0.057 0.000 0.987 204 E CA 0.902 57.328 56.400 0.044 0.000 0.799 204 E CB -0.203 29.523 29.700 0.043 0.000 0.752 204 E HN 0.238 nan 8.360 nan 0.000 0.449 205 Q N -0.005 119.847 119.800 0.086 0.000 2.123 205 Q HA -0.143 4.196 4.340 -0.001 0.000 0.199 205 Q C 2.317 178.384 176.000 0.111 0.000 0.966 205 Q CA 0.996 56.875 55.803 0.127 0.000 0.845 205 Q CB -0.126 28.721 28.738 0.181 0.000 0.907 205 Q HN 0.193 nan 8.270 nan 0.000 0.439 206 R N 0.716 121.264 120.500 0.081 0.000 2.073 206 R HA -0.122 4.217 4.340 -0.001 0.000 0.234 206 R C 2.150 178.392 176.300 -0.096 0.000 1.134 206 R CA 1.345 57.411 56.100 -0.057 0.000 0.952 206 R CB -0.237 30.056 30.300 -0.012 0.000 0.850 206 R HN 0.187 nan 8.270 nan 0.000 0.433 207 A N 0.550 123.353 122.820 -0.029 0.000 1.972 207 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 207 A C 1.772 179.342 177.584 -0.024 0.000 1.169 207 A CA 1.875 53.897 52.037 -0.026 0.000 0.635 207 A CB -0.635 18.363 19.000 -0.003 0.000 0.810 207 A HN 0.550 nan 8.150 nan 0.000 0.446 208 D N -0.475 119.923 120.400 -0.002 0.000 2.084 208 D HA -0.118 4.522 4.640 -0.001 0.000 0.196 208 D C 1.850 178.146 176.300 -0.005 0.000 0.985 208 D CA 1.631 55.640 54.000 0.015 0.000 0.826 208 D CB -0.083 40.749 40.800 0.052 0.000 0.978 208 D HN 0.136 nan 8.370 nan 0.000 0.456 209 V N 0.664 120.557 119.914 -0.035 0.000 2.343 209 V HA -0.205 3.915 4.120 -0.001 0.000 0.247 209 V C 2.225 178.242 176.094 -0.129 0.000 1.051 209 V CA 1.887 64.137 62.300 -0.084 0.000 1.036 209 V CB -0.601 31.093 31.823 -0.216 0.000 0.654 209 V HN 0.269 nan 8.190 nan 0.000 0.451 210 E N 0.821 120.933 120.200 -0.148 0.000 2.153 210 E HA -0.186 4.164 4.350 -0.001 0.000 0.194 210 E C 2.291 178.850 176.600 -0.068 0.000 0.988 210 E CA 1.517 57.847 56.400 -0.116 0.000 0.811 210 E CB -0.234 29.412 29.700 -0.091 0.000 0.746 210 E HN 0.760 nan 8.360 nan 0.000 0.466 211 S N 0.180 115.853 115.700 -0.046 0.000 2.481 211 S HA -0.057 4.413 4.470 -0.001 0.000 0.231 211 S C 1.776 176.361 174.600 -0.025 0.000 0.996 211 S CA 0.605 58.791 58.200 -0.025 0.000 0.942 211 S CB -0.089 63.105 63.200 -0.010 0.000 0.768 211 S HN 0.168 nan 8.310 nan 0.000 0.520 212 M N 0.737 120.315 119.600 -0.037 0.000 2.428 212 M HA 0.415 4.894 4.480 -0.001 0.000 0.239 212 M C -0.434 175.824 176.300 -0.071 0.000 1.121 212 M CA 0.348 55.625 55.300 -0.038 0.000 1.019 212 M CB 0.136 32.721 32.600 -0.026 0.000 1.485 212 M HN 0.223 nan 8.290 nan 0.000 0.484 213 I N 0.659 121.177 120.570 -0.086 0.000 2.390 213 I HA 0.218 4.387 4.170 -0.001 0.000 0.283 213 I C -1.843 174.221 176.117 -0.088 0.000 1.016 213 I CA -1.980 59.249 61.300 -0.118 0.000 1.151 213 I CB 1.298 39.193 38.000 -0.174 0.000 1.293 213 I HN -0.163 nan 8.210 nan 0.000 0.458 214 P HA -0.186 nan 4.420 nan 0.000 0.216 214 P C 1.592 178.874 177.300 -0.031 0.000 1.154 214 P CA 1.713 64.790 63.100 -0.039 0.000 0.865 214 P CB 0.144 31.824 31.700 -0.033 0.000 0.789 215 M N -2.684 116.879 119.600 -0.060 0.000 2.686 215 M HA 0.070 4.549 4.480 -0.001 0.000 0.246 215 M C 1.339 177.677 176.300 0.063 0.000 1.096 215 M CA 1.186 56.479 55.300 -0.011 0.000 1.076 215 M CB -0.708 31.854 32.600 -0.063 0.000 1.504 215 M HN 0.109 nan 8.290 nan 0.000 0.524 216 G N 0.873 109.674 108.800 0.002 0.000 2.184 216 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.264 216 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.264 216 G C -0.159 174.804 174.900 0.104 0.000 0.975 216 G CA 0.724 45.852 45.100 0.047 0.000 0.642 216 G HN 0.655 nan 8.290 nan 0.000 0.536 217 Y N -1.272 118.992 120.300 -0.059 0.000 2.562 217 Y HA 0.776 5.325 4.550 -0.001 0.000 0.345 217 Y C -0.208 175.642 175.900 -0.083 0.000 1.045 217 Y CA -2.531 55.527 58.100 -0.070 0.000 1.028 217 Y CB 1.003 39.435 38.460 -0.047 0.000 1.297 217 Y HN 0.122 nan 8.280 nan 0.000 0.463 218 I N 3.522 124.082 120.570 -0.017 0.000 2.416 218 I HA 0.368 4.538 4.170 -0.001 0.000 0.288 218 I C 1.139 177.286 176.117 0.049 0.000 1.051 218 I CA -0.147 61.091 61.300 -0.103 0.000 1.375 218 I CB 0.708 38.611 38.000 -0.161 0.000 1.407 218 I HN 0.974 nan 8.210 nan 0.000 0.516 219 G N 5.443 114.208 108.800 -0.059 0.000 2.699 219 G HA2 0.186 4.145 3.960 -0.001 0.000 0.246 219 G HA3 0.186 4.145 3.960 -0.001 0.000 0.246 219 G C -0.258 174.725 174.900 0.137 0.000 1.219 219 G CA -0.385 44.752 45.100 0.062 0.000 0.866 219 G HN 0.560 nan 8.290 nan 0.000 0.572 220 E N 0.415 120.704 120.200 0.148 0.000 2.221 220 E HA 0.242 4.591 4.350 -0.001 0.000 0.268 220 E C -1.678 174.973 176.600 0.085 0.000 0.933 220 E CA -2.034 54.433 56.400 0.112 0.000 0.809 220 E CB 1.919 31.678 29.700 0.099 0.000 1.190 220 E HN 0.053 nan 8.360 nan 0.000 0.406 221 P HA -0.163 nan 4.420 nan 0.000 0.217 221 P C 0.593 177.924 177.300 0.052 0.000 1.148 221 P CA 1.282 64.419 63.100 0.062 0.000 0.828 221 P CB 0.450 32.185 31.700 0.059 0.000 0.783 222 E N -0.174 120.054 120.200 0.048 0.000 2.160 222 E HA -0.189 4.160 4.350 -0.001 0.000 0.195 222 E C 1.777 178.399 176.600 0.036 0.000 0.991 222 E CA 1.133 57.554 56.400 0.034 0.000 0.810 222 E CB -0.818 28.899 29.700 0.029 0.000 0.742 222 E HN 0.459 nan 8.360 nan 0.000 0.466 223 E N -0.245 119.985 120.200 0.051 0.000 2.268 223 E HA -0.077 4.273 4.350 -0.001 0.000 0.195 223 E C 1.768 178.393 176.600 0.041 0.000 0.995 223 E CA 0.594 57.025 56.400 0.051 0.000 0.836 223 E CB 0.018 29.763 29.700 0.075 0.000 0.763 223 E HN 0.331 nan 8.360 nan 0.000 0.491 224 I N 0.393 120.989 120.570 0.043 0.000 2.731 224 I HA -0.046 4.124 4.170 -0.001 0.000 0.260 224 I C 2.400 178.542 176.117 0.042 0.000 1.138 224 I CA 0.306 61.632 61.300 0.044 0.000 1.461 224 I CB -0.055 37.975 38.000 0.049 0.000 1.128 224 I HN 0.025 nan 8.210 nan 0.000 0.438 225 A N 1.073 123.912 122.820 0.031 0.000 1.972 225 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 225 A C 2.502 180.069 177.584 -0.029 0.000 1.169 225 A CA 1.714 53.750 52.037 -0.001 0.000 0.635 225 A CB -0.573 18.420 19.000 -0.011 0.000 0.810 225 A HN 0.406 nan 8.150 nan 0.000 0.446 226 A N -0.497 122.331 122.820 0.013 0.000 1.933 226 A HA 0.025 4.345 4.320 -0.001 0.000 0.218 226 A C 2.195 179.836 177.584 0.096 0.000 1.175 226 A CA 1.718 53.786 52.037 0.052 0.000 0.628 226 A CB -0.783 18.245 19.000 0.046 0.000 0.814 226 A HN 0.372 nan 8.150 nan 0.000 0.444 227 V N -0.180 119.779 119.914 0.075 0.000 2.307 227 V HA -0.215 3.904 4.120 -0.001 0.000 0.245 227 V C 3.045 179.226 176.094 0.144 0.000 1.045 227 V CA 1.865 64.232 62.300 0.112 0.000 1.024 227 V CB -1.285 30.581 31.823 0.071 0.000 0.651 227 V HN 0.599 nan 8.190 nan 0.000 0.449 228 A N 0.166 123.040 122.820 0.090 0.000 1.877 228 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 228 A C 2.449 180.081 177.584 0.079 0.000 1.186 228 A CA 2.153 54.265 52.037 0.125 0.000 0.620 228 A CB -0.883 18.228 19.000 0.185 0.000 0.822 228 A HN 0.566 nan 8.150 nan 0.000 0.443 229 A N -1.568 121.154 122.820 -0.162 0.000 1.883 229 A HA -0.204 4.115 4.320 -0.001 0.000 0.217 229 A C 2.011 179.423 177.584 -0.286 0.000 1.186 229 A CA 1.707 53.552 52.037 -0.320 0.000 0.624 229 A CB -0.945 17.939 19.000 -0.195 0.000 0.822 229 A HN 0.861 nan 8.150 nan 0.000 0.444 230 W N 0.437 121.522 121.300 -0.359 0.000 2.379 230 W HA -0.099 4.560 4.660 -0.001 0.000 0.307 230 W C 1.826 178.151 176.519 -0.323 0.000 1.200 230 W CA 1.744 58.771 57.345 -0.530 0.000 1.297 230 W CB -0.356 29.003 29.460 -0.170 0.000 1.140 230 W HN 0.242 nan 8.180 nan 0.000 0.507 231 L N 0.400 121.578 121.223 -0.076 0.000 2.131 231 L HA -0.194 4.146 4.340 -0.001 0.000 0.210 231 L C 2.573 179.299 176.870 -0.240 0.000 1.092 231 L CA 1.381 56.109 54.840 -0.187 0.000 0.759 231 L CB -1.092 40.989 42.059 0.036 0.000 0.903 231 L HN 0.120 nan 8.230 nan 0.000 0.435 232 A N -0.510 122.236 122.820 -0.123 0.000 2.016 232 A HA -0.044 4.276 4.320 -0.001 0.000 0.217 232 A C 1.540 179.019 177.584 -0.175 0.000 1.162 232 A CA 0.806 52.808 52.037 -0.058 0.000 0.662 232 A CB -0.376 18.743 19.000 0.199 0.000 0.812 232 A HN 0.470 nan 8.150 nan 0.000 0.450 233 S N -0.015 115.475 115.700 -0.350 0.000 2.608 233 S HA 0.226 4.696 4.470 -0.001 0.000 0.261 233 S C 1.094 175.471 174.600 -0.372 0.000 1.314 233 S CA 0.235 58.208 58.200 -0.378 0.000 0.992 233 S CB 0.923 63.734 63.200 -0.649 0.000 0.935 233 S HN 0.774 nan 8.310 nan 0.000 0.564 234 S N -0.074 115.485 115.700 -0.235 0.000 2.555 234 S HA -0.021 4.448 4.470 -0.001 0.000 0.230 234 S C 1.199 175.669 174.600 -0.218 0.000 0.978 234 S CA 0.246 58.335 58.200 -0.186 0.000 0.934 234 S CB -0.482 62.660 63.200 -0.095 0.000 0.766 234 S HN 0.716 nan 8.310 nan 0.000 0.533 235 E N 2.153 122.161 120.200 -0.321 0.000 2.150 235 E HA 0.046 4.395 4.350 -0.001 0.000 0.193 235 E C 1.536 177.856 176.600 -0.467 0.000 0.985 235 E CA 1.083 57.320 56.400 -0.272 0.000 0.814 235 E CB -0.379 29.204 29.700 -0.195 0.000 0.752 235 E HN 0.718 nan 8.360 nan 0.000 0.466 236 A N 1.301 123.618 122.820 -0.837 0.000 2.640 236 A HA 0.103 4.422 4.320 -0.001 0.000 0.282 236 A C 1.880 179.270 177.584 -0.322 0.000 1.357 236 A CA 0.474 52.035 52.037 -0.793 0.000 0.946 236 A CB -0.472 17.856 19.000 -1.121 0.000 1.065 236 A HN 0.164 nan 8.150 nan 0.000 0.541 237 S N -0.974 114.611 115.700 -0.191 0.000 2.402 237 S HA -0.233 4.237 4.470 -0.001 0.000 0.233 237 S C 1.327 175.967 174.600 0.067 0.000 1.030 237 S CA 1.511 59.669 58.200 -0.070 0.000 1.003 237 S CB -0.534 62.636 63.200 -0.050 0.000 0.813 237 S HN 0.604 nan 8.310 nan 0.000 0.477 238 Y N 1.644 121.894 120.300 -0.084 0.000 2.571 238 Y HA 0.521 5.070 4.550 -0.001 0.000 0.275 238 Y C -0.208 175.673 175.900 -0.031 0.000 1.179 238 Y CA -1.484 56.591 58.100 -0.043 0.000 1.242 238 Y CB 0.281 38.733 38.460 -0.013 0.000 1.126 238 Y HN 0.057 nan 8.280 nan 0.000 0.524 239 V N 0.714 120.621 119.914 -0.012 0.000 2.347 239 V HA 0.515 4.634 4.120 -0.001 0.000 0.280 239 V C -0.010 176.040 176.094 -0.074 0.000 1.021 239 V CA -0.327 61.945 62.300 -0.047 0.000 0.847 239 V CB 1.390 33.207 31.823 -0.010 0.000 0.990 239 V HN 0.173 nan 8.190 nan 0.000 0.444 240 T N 2.828 117.334 114.554 -0.081 0.000 3.012 240 T HA 0.577 4.927 4.350 -0.001 0.000 0.330 240 T C 0.505 175.175 174.700 -0.050 0.000 1.321 240 T CA 0.663 62.726 62.100 -0.062 0.000 1.067 240 T CB 1.377 70.208 68.868 -0.062 0.000 1.235 240 T HN 1.582 nan 8.240 nan 0.000 0.479 241 G N 2.796 111.578 108.800 -0.029 0.000 2.143 241 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.248 241 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.248 241 G C 0.225 175.107 174.900 -0.029 0.000 0.991 241 G CA 0.677 45.764 45.100 -0.022 0.000 0.689 241 G HN 1.293 nan 8.290 nan 0.000 0.522 242 I N -2.780 117.768 120.570 -0.036 0.000 2.924 242 I HA 0.892 5.061 4.170 -0.001 0.000 0.316 242 I C -0.042 176.015 176.117 -0.100 0.000 1.014 242 I CA -0.974 60.297 61.300 -0.048 0.000 1.106 242 I CB 2.147 40.134 38.000 -0.022 0.000 1.311 242 I HN -0.066 nan 8.210 nan 0.000 0.502 243 T N 4.504 118.951 114.554 -0.179 0.000 2.833 243 T HA 0.397 4.747 4.350 -0.001 0.000 0.297 243 T C -0.508 173.908 174.700 -0.473 0.000 1.015 243 T CA -0.273 61.598 62.100 -0.382 0.000 0.963 243 T CB 0.832 69.346 68.868 -0.590 0.000 0.955 243 T HN 0.473 nan 8.240 nan 0.000 0.449 244 L N 4.833 125.868 121.223 -0.314 0.000 2.268 244 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 244 L C -0.887 175.841 176.870 -0.237 0.000 1.064 244 L CA -0.641 54.090 54.840 -0.182 0.000 0.824 244 L CB -0.100 41.943 42.059 -0.025 0.000 1.202 244 L HN 0.530 nan 8.230 nan 0.000 0.433 245 F N 3.775 123.714 119.950 -0.019 0.000 2.438 245 F HA 0.360 4.886 4.527 -0.001 0.000 0.356 245 F C 0.800 176.570 175.800 -0.050 0.000 1.099 245 F CA -0.294 57.679 58.000 -0.044 0.000 1.185 245 F CB 1.124 40.086 39.000 -0.063 0.000 1.115 245 F HN 0.459 nan 8.300 nan 0.000 0.526 246 A N 3.006 125.902 122.820 0.127 0.000 2.664 246 A HA 0.479 4.799 4.320 -0.001 0.000 0.338 246 A C -0.356 177.237 177.584 0.015 0.000 1.280 246 A CA -0.529 51.535 52.037 0.045 0.000 0.809 246 A CB -0.248 18.767 19.000 0.025 0.000 1.114 246 A HN 0.692 nan 8.150 nan 0.000 0.479 247 D N 0.460 120.849 120.400 -0.019 0.000 2.594 247 D HA 0.223 4.862 4.640 -0.001 0.000 0.256 247 D C 0.969 177.174 176.300 -0.158 0.000 1.393 247 D CA 0.509 54.454 54.000 -0.092 0.000 0.797 247 D CB -0.416 40.319 40.800 -0.107 0.000 1.110 247 D HN 1.107 nan 8.370 nan 0.000 0.495 248 G N 0.256 108.957 108.800 -0.166 0.000 2.186 248 G HA2 -0.120 3.839 3.960 -0.001 0.000 0.266 248 G HA3 -0.120 3.839 3.960 -0.001 0.000 0.266 248 G C 1.239 176.053 174.900 -0.143 0.000 0.982 248 G CA 0.790 45.765 45.100 -0.209 0.000 0.670 248 G HN 1.528 nan 8.290 nan 0.000 0.533 249 G N -1.433 107.293 108.800 -0.123 0.000 2.184 249 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.206 249 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.206 249 G C 1.225 176.042 174.900 -0.139 0.000 0.995 249 G CA 0.890 45.925 45.100 -0.108 0.000 0.651 249 G HN 0.753 nan 8.290 nan 0.000 0.511 250 M N 0.913 120.403 119.600 -0.182 0.000 2.108 250 M HA -0.158 4.322 4.480 -0.001 0.000 0.257 250 M C 2.792 178.920 176.300 -0.286 0.000 1.071 250 M CA 2.672 57.840 55.300 -0.221 0.000 1.093 250 M CB -0.697 31.743 32.600 -0.267 0.000 1.345 250 M HN 0.581 nan 8.290 nan 0.000 0.403 251 T N -1.415 112.922 114.554 -0.361 0.000 3.163 251 T HA 0.039 4.388 4.350 -0.001 0.000 0.260 251 T C 1.293 175.823 174.700 -0.282 0.000 1.156 251 T CA 0.504 62.332 62.100 -0.454 0.000 1.072 251 T CB -0.550 67.900 68.868 -0.697 0.000 0.937 251 T HN 0.402 nan 8.240 nan 0.000 0.528 252 L N -0.412 120.729 121.223 -0.135 0.000 2.612 252 L HA 0.309 4.649 4.340 -0.001 0.000 0.230 252 L C -0.452 176.558 176.870 0.234 0.000 1.140 252 L CA -0.535 54.333 54.840 0.047 0.000 0.896 252 L CB -0.792 41.274 42.059 0.012 0.000 1.065 252 L HN 0.193 nan 8.230 nan 0.000 0.447 253 Y N -1.133 119.140 120.300 -0.045 0.000 2.953 253 Y HA -0.149 4.401 4.550 -0.001 0.000 0.113 253 Y C -1.355 174.614 175.900 0.115 0.000 1.985 253 Y CA -0.423 57.709 58.100 0.053 0.000 0.995 253 Y CB -1.446 37.045 38.460 0.053 0.000 1.624 253 Y HN 0.160 nan 8.280 nan 0.000 0.335 254 P HA -0.212 nan 4.420 nan 0.000 0.221 254 P C 1.409 178.780 177.300 0.117 0.000 1.145 254 P CA 1.981 65.139 63.100 0.097 0.000 0.795 254 P CB 0.126 31.838 31.700 0.021 0.000 0.775 255 S N -1.351 114.447 115.700 0.163 0.000 2.474 255 S HA -0.067 4.402 4.470 -0.001 0.000 0.235 255 S C 1.393 175.932 174.600 -0.101 0.000 0.997 255 S CA 0.504 58.722 58.200 0.031 0.000 0.949 255 S CB -1.380 61.828 63.200 0.013 0.000 0.766 255 S HN 0.012 nan 8.310 nan 0.000 0.517 256 F N 2.233 122.221 119.950 0.063 0.000 2.692 256 F HA 0.368 4.895 4.527 -0.001 0.000 0.303 256 F C 1.195 177.005 175.800 0.017 0.000 1.114 256 F CA -0.643 57.375 58.000 0.030 0.000 1.361 256 F CB -0.305 38.701 39.000 0.010 0.000 1.063 256 F HN 0.184 nan 8.300 nan 0.000 0.550 257 Q N 0.131 120.001 119.800 0.118 0.000 2.454 257 Q HA 0.342 4.681 4.340 -0.001 0.000 0.247 257 Q C 1.306 177.329 176.000 0.039 0.000 1.028 257 Q CA 0.574 56.420 55.803 0.072 0.000 0.910 257 Q CB 0.550 29.314 28.738 0.043 0.000 1.276 257 Q HN 0.318 nan 8.270 nan 0.000 0.489 258 A N 1.057 123.897 122.820 0.033 0.000 2.945 258 A HA -0.219 4.100 4.320 -0.001 0.000 0.263 258 A C 1.136 178.733 177.584 0.022 0.000 1.293 258 A CA 1.141 53.189 52.037 0.019 0.000 0.944 258 A CB -2.422 16.581 19.000 0.005 0.000 1.093 258 A HN 1.726 nan 8.150 nan 0.000 0.786 259 G N -2.103 106.724 108.800 0.044 0.000 2.147 259 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 259 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 259 G C 0.134 175.054 174.900 0.034 0.000 1.005 259 G CA 0.931 46.062 45.100 0.052 0.000 0.713 259 G HN 1.216 nan 8.290 nan 0.000 0.515 260 R N -0.109 120.386 120.500 -0.008 0.000 2.784 260 R HA 0.467 4.806 4.340 -0.001 0.000 0.266 260 R C 1.191 177.426 176.300 -0.108 0.000 1.044 260 R CA 1.063 57.109 56.100 -0.091 0.000 1.151 260 R CB 0.224 30.414 30.300 -0.185 0.000 1.037 260 R HN 1.643 nan 8.270 nan 0.000 0.478 261 G N 0.000 108.725 108.800 -0.125 0.000 5.446 261 G HA2 0.000 3.959 3.960 -0.001 0.000 0.244 261 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 261 G CA 0.000 45.063 45.100 -0.062 0.000 0.502 261 G HN 0.000 nan 8.290 nan 0.000 0.925