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 3h1k_1_B DATA FIRST_RESID 14 DATA SEQUENCE RVKLCPGAED LEITKLPNGL IIASLENFSP ASRIGVFIKA GSRYETTANL DATA SEQUENCE GTAHLLRLAS PLTTKGASSF RITRGIEAVG GSLSVYSTRE KMTYCVECLR DATA SEQUENCE DHVDTVMEYL LNVTTAPEFR PWEVTDLQPQ LKVDKAVAFQ SPQVGVLENL DATA SEQUENCE HAAAYKTALA NPLYCPDYRI GKITSEQLHH FVQNNFTSAR MALVGIGVKH DATA SEQUENCE SDLKQVAEQF LNIRSGAGTS SAKATYWGGE IREQNGHSLV HAAVVTEGAA DATA SEQUENCE VGSAEANAFS VLQHVLGAGP LIKRGSSVTS KLYQGVAKAT TQPFDASAFN DATA SEQUENCE VNYSDSGLFG FYTISQAAHA GEVIRAAMNQ LKAAAQGGVT EEDVTKAKNQ DATA SEQUENCE LKATYLMSVE TAQGLLNEIG SEALLSGTHT APSVVAQKID SVTSADVVNA DATA SEQUENCE AKKFVSGKKS MAASGDLGST PFLDEL 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 14 R HA 0.000 nan 4.340 nan 0.000 0.208 14 R C 0.000 176.302 176.300 0.004 0.000 0.893 14 R CA 0.000 56.100 56.100 -0.000 0.000 0.921 14 R CB 0.000 nan 30.300 nan 0.000 0.687 15 V N 1.366 121.271 119.914 -0.015 0.000 5.714 15 V HA 0.285 4.405 4.120 0.000 0.000 0.625 15 V C 0.055 176.104 176.094 -0.076 0.000 1.821 15 V CA 0.048 62.337 62.300 -0.017 0.000 3.295 15 V CB 0.248 nan 31.823 nan 0.000 0.189 15 V HN 0.912 nan 8.190 nan 0.000 0.541 16 K N 0.892 121.251 120.400 -0.069 0.000 2.267 16 K HA 0.889 5.209 4.320 0.000 0.000 0.282 16 K C 0.027 176.582 176.600 -0.075 0.000 1.078 16 K CA 0.384 56.615 56.287 -0.092 0.000 0.903 16 K CB 1.582 34.040 32.500 -0.070 0.000 1.111 16 K HN 1.615 nan 8.250 nan 0.000 0.475 17 L N 1.241 122.405 121.223 -0.098 0.000 3.375 17 L HA -0.040 4.300 4.340 0.000 0.000 0.389 17 L C 1.139 177.965 176.870 -0.072 0.000 1.025 17 L CA 0.230 55.032 54.840 -0.064 0.000 1.784 17 L CB -1.684 nan 42.059 nan 0.000 2.584 17 L HN 1.056 nan 8.230 nan 0.000 0.529 18 C N -2.267 116.960 119.300 -0.120 0.000 5.885 18 C HA -0.220 4.240 4.460 0.000 0.000 0.328 18 C C 0.239 175.273 174.990 0.074 0.000 2.432 18 C CA 2.299 61.252 59.018 -0.108 0.000 2.196 18 C CB -1.993 25.713 27.740 -0.057 0.000 3.235 18 C HN 0.695 nan 8.230 nan 0.000 0.261 19 P HA 0.125 nan 4.420 nan 0.000 0.217 19 P C 0.951 178.310 177.300 0.098 0.000 1.148 19 P CA 2.073 65.222 63.100 0.083 0.000 0.828 19 P CB -0.540 31.185 31.700 0.041 0.000 0.783 20 G N -0.102 108.746 108.800 0.079 0.000 2.420 20 G HA2 0.094 4.054 3.960 0.000 0.000 0.273 20 G HA3 0.094 4.054 3.960 0.000 0.000 0.273 20 G C 0.880 175.849 174.900 0.116 0.000 0.671 20 G CA 0.400 45.548 45.100 0.080 0.000 1.054 20 G HN 0.488 nan 8.290 nan 0.000 0.295 21 A N -0.050 122.806 122.820 0.060 0.000 3.562 21 A HA 0.062 4.382 4.320 0.000 0.000 0.232 21 A C 1.757 179.345 177.584 0.006 0.000 1.178 21 A CA 1.667 53.724 52.037 0.034 0.000 1.500 21 A CB -1.985 17.047 19.000 0.053 0.000 1.009 21 A HN 2.097 nan 8.150 nan 0.000 0.862 22 E N 0.552 120.764 120.200 0.020 0.000 2.396 22 E HA -0.190 4.160 4.350 0.000 0.000 0.200 22 E C 1.217 177.793 176.600 -0.040 0.000 1.023 22 E CA 1.389 57.786 56.400 -0.004 0.000 0.857 22 E CB -1.014 28.694 29.700 0.014 0.000 0.775 22 E HN 0.741 nan 8.360 nan 0.000 0.525 23 D N -0.560 119.819 120.400 -0.035 0.000 2.271 23 D HA -0.111 4.530 4.640 0.000 0.000 0.207 23 D C 1.216 177.461 176.300 -0.091 0.000 0.983 23 D CA 1.228 55.198 54.000 -0.051 0.000 0.878 23 D CB -0.398 40.377 40.800 -0.041 0.000 0.920 23 D HN 0.597 nan 8.370 nan 0.000 0.479 24 L N 0.611 121.770 121.223 -0.107 0.000 2.932 24 L HA -0.214 4.126 4.340 0.000 0.000 0.604 24 L C -0.469 176.296 176.870 -0.175 0.000 1.002 24 L CA 0.173 54.925 54.840 -0.147 0.000 1.316 24 L CB -0.159 41.771 42.059 -0.215 0.000 1.668 24 L HN -0.021 nan 8.230 nan 0.000 0.803 25 E N 5.685 125.734 120.200 -0.251 0.000 2.349 25 E HA 0.602 4.952 4.350 0.000 0.000 0.262 25 E C 0.024 176.349 176.600 -0.457 0.000 1.088 25 E CA -0.300 55.824 56.400 -0.461 0.000 0.899 25 E CB 2.235 31.433 29.700 -0.837 0.000 1.044 25 E HN 0.536 nan 8.360 nan 0.000 0.420 26 I N 1.788 122.144 120.570 -0.358 0.000 2.628 26 I HA 0.087 4.257 4.170 0.000 0.000 0.271 26 I C -0.944 175.163 176.117 -0.018 0.000 1.237 26 I CA -0.043 61.194 61.300 -0.105 0.000 1.036 26 I CB 0.924 38.893 38.000 -0.052 0.000 1.285 26 I HN 0.390 nan 8.210 nan 0.000 0.500 27 T N 4.527 119.146 114.554 0.108 0.000 2.828 27 T HA 0.216 4.566 4.350 0.000 0.000 0.290 27 T C 0.195 174.941 174.700 0.077 0.000 1.019 27 T CA -0.323 61.847 62.100 0.117 0.000 1.031 27 T CB 1.211 70.209 68.868 0.217 0.000 1.001 27 T HN 0.471 nan 8.240 nan 0.000 0.531 28 K N 2.075 122.507 120.400 0.053 0.000 3.206 28 K HA 0.338 4.658 4.320 0.000 0.000 0.180 28 K C 0.099 176.719 176.600 0.033 0.000 1.088 28 K CA -0.240 56.070 56.287 0.038 0.000 0.872 28 K CB -0.217 32.299 32.500 0.027 0.000 0.976 28 K HN 0.521 nan 8.250 nan 0.000 0.564 29 L N 1.065 122.309 121.223 0.036 0.000 2.476 29 L HA -0.183 4.157 4.340 0.000 0.000 0.309 29 L C -1.139 175.746 176.870 0.025 0.000 1.330 29 L CA -0.372 54.486 54.840 0.030 0.000 0.827 29 L CB -0.096 41.980 42.059 0.029 0.000 1.044 29 L HN 0.337 nan 8.230 nan 0.000 0.599 30 P HA -0.239 nan 4.420 nan 0.000 0.210 30 P C 0.937 178.248 177.300 0.019 0.000 1.151 30 P CA 2.199 65.311 63.100 0.019 0.000 0.949 30 P CB -0.256 31.455 31.700 0.018 0.000 0.786 31 N N -1.603 117.109 118.700 0.020 0.000 2.513 31 N HA -0.095 4.646 4.740 0.000 0.000 0.187 31 N C 0.987 176.510 175.510 0.021 0.000 1.056 31 N CA 0.924 53.986 53.050 0.020 0.000 0.907 31 N CB -0.597 37.903 38.487 0.021 0.000 0.954 31 N HN 0.315 nan 8.380 nan 0.000 0.445 32 G N -0.019 108.795 108.800 0.022 0.000 2.138 32 G HA2 -0.206 3.754 3.960 0.000 0.000 0.193 32 G HA3 -0.206 3.754 3.960 0.000 0.000 0.193 32 G C -0.316 174.598 174.900 0.024 0.000 0.998 32 G CA -0.065 45.049 45.100 0.022 0.000 0.668 32 G HN 0.319 nan 8.290 nan 0.000 0.516 33 L N 0.863 122.102 121.223 0.026 0.000 2.418 33 L HA 0.820 5.160 4.340 0.000 0.000 0.265 33 L C 0.422 177.310 176.870 0.030 0.000 1.143 33 L CA -0.572 54.285 54.840 0.027 0.000 0.809 33 L CB 0.720 42.796 42.059 0.028 0.000 1.124 33 L HN 0.180 nan 8.230 nan 0.000 0.456 34 I N 4.651 125.240 120.570 0.032 0.000 2.603 34 I HA 0.389 4.559 4.170 0.000 0.000 0.300 34 I C -0.750 175.393 176.117 0.044 0.000 1.017 34 I CA -0.537 60.784 61.300 0.035 0.000 1.098 34 I CB 1.916 39.929 38.000 0.021 0.000 1.279 34 I HN 0.447 nan 8.210 nan 0.000 0.437 35 I N 4.951 125.564 120.570 0.072 0.000 2.563 35 I HA 0.339 4.509 4.170 0.000 0.000 0.276 35 I C -0.055 176.158 176.117 0.160 0.000 1.074 35 I CA -0.432 60.925 61.300 0.095 0.000 1.124 35 I CB 1.490 39.532 38.000 0.070 0.000 1.225 35 I HN 0.549 nan 8.210 nan 0.000 0.482 36 A N 4.198 127.062 122.820 0.072 0.000 2.343 36 A HA 0.576 4.896 4.320 0.000 0.000 0.305 36 A C 0.301 177.924 177.584 0.066 0.000 1.308 36 A CA 0.041 52.101 52.037 0.039 0.000 0.949 36 A CB 0.674 19.652 19.000 -0.037 0.000 1.148 36 A HN 0.615 nan 8.150 nan 0.000 0.545 37 S N 1.583 117.355 115.700 0.120 0.000 2.590 37 S HA 0.824 5.294 4.470 0.000 0.000 0.282 37 S C -0.738 173.861 174.600 -0.001 0.000 1.136 37 S CA -0.086 58.188 58.200 0.123 0.000 1.030 37 S CB 0.686 64.097 63.200 0.351 0.000 1.195 37 S HN 1.920 nan 8.310 nan 0.000 0.506 38 L N 1.975 123.186 121.223 -0.020 0.000 5.519 38 L HA 0.293 4.633 4.340 0.000 0.000 0.238 38 L C -1.529 175.290 176.870 -0.084 0.000 1.203 38 L CA 0.050 54.853 54.840 -0.063 0.000 0.939 38 L CB -0.082 41.930 42.059 -0.077 0.000 1.577 38 L HN 0.722 nan 8.230 nan 0.000 0.387 39 E N 4.012 124.140 120.200 -0.121 0.000 2.130 39 E HA 0.517 4.867 4.350 0.000 0.000 0.284 39 E C 0.316 176.799 176.600 -0.195 0.000 1.018 39 E CA 0.186 56.435 56.400 -0.252 0.000 0.817 39 E CB 0.774 30.232 29.700 -0.403 0.000 1.078 39 E HN 0.553 nan 8.360 nan 0.000 0.396 40 N N 5.028 123.638 118.700 -0.150 0.000 2.291 40 N HA -0.003 4.737 4.740 0.000 0.000 0.244 40 N C -0.543 175.046 175.510 0.131 0.000 1.216 40 N CA -0.398 52.666 53.050 0.024 0.000 0.879 40 N CB -0.420 38.077 38.487 0.017 0.000 1.167 40 N HN 0.520 nan 8.380 nan 0.000 0.515 41 F N 0.601 120.547 119.950 -0.006 0.000 3.019 41 F HA -0.253 4.274 4.527 0.000 0.000 0.259 41 F C 0.673 176.470 175.800 -0.005 0.000 0.976 41 F CA 0.574 58.570 58.000 -0.006 0.000 0.876 41 F CB -2.166 36.830 39.000 -0.007 0.000 0.784 41 F HN 0.115 nan 8.300 nan 0.000 0.786 42 S N 1.306 117.054 115.700 0.080 0.000 2.562 42 S HA 0.375 4.845 4.470 0.000 0.000 0.275 42 S C -0.547 174.078 174.600 0.041 0.000 1.281 42 S CA -1.309 56.926 58.200 0.059 0.000 1.045 42 S CB 1.192 64.410 63.200 0.030 0.000 0.962 42 S HN 0.067 nan 8.310 nan 0.000 0.503 43 P HA 0.056 nan 4.420 nan 0.000 0.234 43 P C -0.239 177.070 177.300 0.014 0.000 1.162 43 P CA 0.459 63.577 63.100 0.029 0.000 0.759 43 P CB -0.164 31.554 31.700 0.029 0.000 0.813 44 A N -0.692 122.136 122.820 0.013 0.000 2.381 44 A HA 0.568 4.888 4.320 0.000 0.000 0.299 44 A C 0.031 177.618 177.584 0.005 0.000 1.049 44 A CA -0.390 51.655 52.037 0.013 0.000 0.715 44 A CB 1.285 20.299 19.000 0.023 0.000 1.222 44 A HN -0.040 nan 8.150 nan 0.000 0.428 45 S N 0.611 116.313 115.700 0.003 0.000 2.669 45 S HA 0.756 5.226 4.470 0.000 0.000 0.270 45 S C 0.226 174.838 174.600 0.020 0.000 1.225 45 S CA -0.593 57.606 58.200 -0.002 0.000 0.991 45 S CB 1.008 64.202 63.200 -0.010 0.000 0.987 45 S HN 0.755 nan 8.310 nan 0.000 0.552 46 R N 1.179 121.694 120.500 0.025 0.000 3.039 46 R HA 0.358 4.698 4.340 0.000 0.000 0.264 46 R C -1.667 174.669 176.300 0.060 0.000 1.708 46 R CA -0.055 56.072 56.100 0.045 0.000 1.134 46 R CB -0.117 30.210 30.300 0.045 0.000 1.386 46 R HN 0.644 nan 8.270 nan 0.000 0.477 47 I N 2.142 122.749 120.570 0.061 0.000 2.612 47 I HA 0.660 4.830 4.170 0.000 0.000 0.295 47 I C 0.629 176.805 176.117 0.098 0.000 1.011 47 I CA -0.549 60.796 61.300 0.075 0.000 1.326 47 I CB 1.938 39.967 38.000 0.049 0.000 1.427 47 I HN 0.743 nan 8.210 nan 0.000 0.537 48 G N 3.561 112.445 108.800 0.140 0.000 2.768 48 G HA2 0.496 4.456 3.960 0.000 0.000 0.297 48 G HA3 0.496 4.456 3.960 0.000 0.000 0.297 48 G C -1.700 173.300 174.900 0.166 0.000 1.430 48 G CA -0.368 44.794 45.100 0.104 0.000 1.030 48 G HN 0.304 nan 8.290 nan 0.000 0.553 49 V N 2.490 122.446 119.914 0.069 0.000 2.318 49 V HA 0.431 4.551 4.120 0.000 0.000 0.271 49 V C -0.618 175.498 176.094 0.036 0.000 1.030 49 V CA -0.471 61.896 62.300 0.111 0.000 0.844 49 V CB 0.133 31.986 31.823 0.049 0.000 1.015 49 V HN 0.500 nan 8.190 nan 0.000 0.460 50 F N 5.655 125.620 119.950 0.026 0.000 2.385 50 F HA 0.674 5.201 4.527 0.000 0.000 0.336 50 F C 0.374 176.143 175.800 -0.051 0.000 1.100 50 F CA -0.596 57.411 58.000 0.013 0.000 1.116 50 F CB 1.035 40.046 39.000 0.018 0.000 1.166 50 F HN 0.225 nan 8.300 nan 0.000 0.511 51 I N 1.476 122.083 120.570 0.062 0.000 2.913 51 I HA 0.255 4.425 4.170 0.000 0.000 0.302 51 I C -0.812 175.273 176.117 -0.052 0.000 1.246 51 I CA -1.136 60.107 61.300 -0.095 0.000 1.010 51 I CB 2.637 40.375 38.000 -0.436 0.000 1.259 51 I HN 0.364 nan 8.210 nan 0.000 0.434 52 K N 3.781 124.132 120.400 -0.082 0.000 2.206 52 K HA 0.698 5.018 4.320 0.000 0.000 0.268 52 K C -0.651 175.780 176.600 -0.282 0.000 1.111 52 K CA -0.108 56.142 56.287 -0.063 0.000 0.955 52 K CB 0.954 33.448 32.500 -0.009 0.000 1.406 52 K HN 0.670 nan 8.250 nan 0.000 0.427 53 A N 1.514 124.233 122.820 -0.168 0.000 2.568 53 A HA 0.934 5.254 4.320 0.000 0.000 0.291 53 A C -0.459 177.245 177.584 0.199 0.000 1.159 53 A CA -0.273 51.654 52.037 -0.184 0.000 0.679 53 A CB 1.728 20.881 19.000 0.255 0.000 1.285 53 A HN 0.643 nan 8.150 nan 0.000 0.428 54 G N -1.436 107.641 108.800 0.463 0.000 2.357 54 G HA2 0.483 4.443 3.960 0.000 0.000 0.289 54 G HA3 0.483 4.443 3.960 0.000 0.000 0.289 54 G C 0.475 175.625 174.900 0.418 0.000 1.302 54 G CA 0.611 45.944 45.100 0.387 0.000 0.936 54 G HN 2.036 nan 8.290 nan 0.000 0.513 55 S N -0.778 115.036 115.700 0.191 0.000 2.660 55 S HA 0.004 4.474 4.470 0.000 0.000 0.228 55 S C 1.790 176.453 174.600 0.106 0.000 0.966 55 S CA 1.294 59.568 58.200 0.122 0.000 0.940 55 S CB 0.072 63.274 63.200 0.004 0.000 0.773 55 S HN 0.759 nan 8.310 nan 0.000 0.535 56 R N -0.003 120.578 120.500 0.136 0.000 2.140 56 R HA 0.105 4.445 4.340 0.000 0.000 0.213 56 R C 0.650 176.836 176.300 -0.190 0.000 1.059 56 R CA 0.833 56.867 56.100 -0.111 0.000 1.000 56 R CB -0.087 30.032 30.300 -0.301 0.000 0.910 56 R HN 0.552 nan 8.270 nan 0.000 0.455 57 Y N 0.796 121.166 120.300 0.118 0.000 2.470 57 Y HA 0.303 4.853 4.550 0.000 0.000 0.284 57 Y C -0.275 175.727 175.900 0.170 0.000 1.188 57 Y CA -0.379 57.782 58.100 0.102 0.000 1.269 57 Y CB 0.031 38.506 38.460 0.026 0.000 1.094 57 Y HN -0.074 nan 8.280 nan 0.000 0.518 58 E N 0.549 120.935 120.200 0.309 0.000 2.283 58 E HA 0.266 4.617 4.350 0.000 0.000 0.278 58 E C -0.144 176.544 176.600 0.147 0.000 1.027 58 E CA -0.217 56.337 56.400 0.257 0.000 0.843 58 E CB 1.054 30.869 29.700 0.192 0.000 1.062 58 E HN 0.099 nan 8.360 nan 0.000 0.401 59 T N 0.934 115.569 114.554 0.136 0.000 2.927 59 T HA 0.030 4.380 4.350 0.000 0.000 0.281 59 T C 1.314 176.064 174.700 0.085 0.000 0.998 59 T CA -0.671 61.485 62.100 0.094 0.000 1.019 59 T CB 1.498 70.419 68.868 0.089 0.000 1.061 59 T HN 0.495 nan 8.240 nan 0.000 0.518 60 T N 0.668 115.266 114.554 0.074 0.000 2.803 60 T HA -0.138 4.212 4.350 0.000 0.000 0.269 60 T C 1.964 176.727 174.700 0.105 0.000 1.052 60 T CA 1.540 63.693 62.100 0.087 0.000 1.136 60 T CB -0.628 68.285 68.868 0.075 0.000 0.864 60 T HN 0.656 nan 8.240 nan 0.000 0.467 61 A N 1.740 124.614 122.820 0.090 0.000 2.119 61 A HA 0.056 4.376 4.320 0.000 0.000 0.216 61 A C 1.749 179.384 177.584 0.084 0.000 1.152 61 A CA 1.319 53.411 52.037 0.092 0.000 0.708 61 A CB -0.207 18.838 19.000 0.076 0.000 0.805 61 A HN 0.742 nan 8.150 nan 0.000 0.460 62 N N -0.335 118.413 118.700 0.080 0.000 2.299 62 N HA 0.162 4.902 4.740 0.000 0.000 0.246 62 N C -0.261 175.262 175.510 0.021 0.000 1.254 62 N CA -0.351 52.735 53.050 0.061 0.000 0.879 62 N CB -0.662 37.891 38.487 0.111 0.000 1.214 62 N HN 0.297 nan 8.380 nan 0.000 0.510 63 L N 0.488 121.715 121.223 0.008 0.000 2.586 63 L HA -0.036 4.304 4.340 0.000 0.000 0.307 63 L C 1.819 178.640 176.870 -0.082 0.000 1.274 63 L CA 1.629 56.452 54.840 -0.029 0.000 0.857 63 L CB -0.036 41.985 42.059 -0.063 0.000 1.099 63 L HN 0.493 nan 8.230 nan 0.000 0.525 64 G N 0.395 109.160 108.800 -0.058 0.000 2.413 64 G HA2 -0.456 3.504 3.960 0.000 0.000 0.259 64 G HA3 -0.456 3.504 3.960 0.000 0.000 0.259 64 G C 1.102 175.926 174.900 -0.127 0.000 1.003 64 G CA 1.191 46.258 45.100 -0.054 0.000 0.629 64 G HN 0.787 nan 8.290 nan 0.000 0.548 65 T N 0.344 114.786 114.554 -0.187 0.000 2.836 65 T HA -0.020 4.330 4.350 0.000 0.000 0.268 65 T C 2.550 176.948 174.700 -0.502 0.000 1.080 65 T CA 2.920 64.837 62.100 -0.305 0.000 1.128 65 T CB -0.447 68.270 68.868 -0.252 0.000 0.839 65 T HN 1.420 nan 8.240 nan 0.000 0.507 66 A N -0.272 122.241 122.820 -0.511 0.000 1.874 66 A HA 0.019 4.339 4.320 0.000 0.000 0.214 66 A C 2.025 179.511 177.584 -0.163 0.000 1.189 66 A CA 1.831 53.550 52.037 -0.530 0.000 0.615 66 A CB -1.172 17.651 19.000 -0.295 0.000 0.830 66 A HN 0.843 nan 8.150 nan 0.000 0.443 67 H N -0.815 118.154 119.070 -0.169 0.000 2.265 67 H HA -0.217 4.339 4.556 0.000 0.000 0.293 67 H C 2.044 177.298 175.328 -0.124 0.000 1.089 67 H CA 1.766 57.768 56.048 -0.076 0.000 1.244 67 H CB -0.133 29.619 29.762 -0.018 0.000 1.355 67 H HN 0.331 nan 8.280 nan 0.000 0.485 68 L N 0.902 122.060 121.223 -0.108 0.000 2.013 68 L HA -0.172 4.168 4.340 0.000 0.000 0.212 68 L C 2.430 179.183 176.870 -0.194 0.000 1.073 68 L CA 1.605 56.308 54.840 -0.229 0.000 0.753 68 L CB -1.117 40.762 42.059 -0.299 0.000 0.890 68 L HN 0.479 nan 8.230 nan 0.000 0.432 69 L N 0.000 121.082 121.223 -0.236 0.000 2.129 69 L HA -0.222 4.118 4.340 0.000 0.000 0.212 69 L C 2.700 179.560 176.870 -0.017 0.000 1.087 69 L CA 2.113 56.831 54.840 -0.203 0.000 0.757 69 L CB -0.815 41.100 42.059 -0.239 0.000 0.896 69 L HN 0.457 nan 8.230 nan 0.000 0.434 70 R N -0.673 119.821 120.500 -0.010 0.000 2.115 70 R HA -0.102 4.238 4.340 0.000 0.000 0.230 70 R C 1.898 178.175 176.300 -0.039 0.000 1.111 70 R CA 1.720 57.804 56.100 -0.026 0.000 0.976 70 R CB -0.192 30.101 30.300 -0.010 0.000 0.870 70 R HN 0.567 nan 8.270 nan 0.000 0.445 71 L N -1.074 120.137 121.223 -0.021 0.000 2.416 71 L HA 0.311 4.651 4.340 0.000 0.000 0.216 71 L C 2.298 179.150 176.870 -0.030 0.000 1.098 71 L CA 0.490 55.309 54.840 -0.037 0.000 0.840 71 L CB -0.375 41.654 42.059 -0.050 0.000 0.981 71 L HN 0.097 nan 8.230 nan 0.000 0.462 72 A N 1.273 124.066 122.820 -0.044 0.000 2.259 72 A HA -0.128 4.192 4.320 0.000 0.000 0.212 72 A C 2.463 180.103 177.584 0.094 0.000 1.178 72 A CA 1.352 53.370 52.037 -0.032 0.000 0.734 72 A CB -0.557 18.337 19.000 -0.177 0.000 0.774 72 A HN 0.563 nan 8.150 nan 0.000 0.481 73 S N 1.378 117.158 115.700 0.133 0.000 2.372 73 S HA -0.166 4.304 4.470 0.000 0.000 0.227 73 S C -0.069 174.616 174.600 0.140 0.000 1.044 73 S CA 1.571 59.898 58.200 0.213 0.000 1.050 73 S CB -1.906 61.411 63.200 0.195 0.000 0.901 73 S HN 0.622 nan 8.310 nan 0.000 0.447 74 P HA 0.172 nan 4.420 nan 0.000 0.242 74 P C 0.310 177.647 177.300 0.061 0.000 1.197 74 P CA 0.254 63.384 63.100 0.049 0.000 0.765 74 P CB -0.217 31.492 31.700 0.014 0.000 0.936 75 L N 0.724 121.994 121.223 0.077 0.000 2.464 75 L HA 0.122 4.462 4.340 0.000 0.000 0.264 75 L C 1.286 178.206 176.870 0.082 0.000 1.199 75 L CA -0.443 54.443 54.840 0.077 0.000 0.818 75 L CB -0.186 41.922 42.059 0.082 0.000 1.102 75 L HN -0.032 nan 8.230 nan 0.000 0.473 76 T N -1.253 113.345 114.554 0.072 0.000 2.908 76 T HA 0.206 4.556 4.350 0.000 0.000 0.325 76 T C 0.160 174.877 174.700 0.028 0.000 1.092 76 T CA -0.461 61.680 62.100 0.069 0.000 1.125 76 T CB 0.564 69.478 68.868 0.077 0.000 1.016 76 T HN 0.819 nan 8.240 nan 0.000 0.550 77 T N -1.144 113.428 114.554 0.031 0.000 2.888 77 T HA 0.480 4.830 4.350 0.000 0.000 0.288 77 T C 0.778 175.474 174.700 -0.007 0.000 1.063 77 T CA -1.282 60.807 62.100 -0.017 0.000 1.010 77 T CB 1.655 70.525 68.868 0.003 0.000 1.214 77 T HN 0.536 nan 8.240 nan 0.000 0.533 78 K N -0.117 120.263 120.400 -0.033 0.000 2.360 78 K HA 0.085 4.405 4.320 0.000 0.000 0.201 78 K C 1.874 178.473 176.600 -0.001 0.000 1.046 78 K CA 1.192 57.468 56.287 -0.019 0.000 0.945 78 K CB -0.297 32.181 32.500 -0.036 0.000 0.750 78 K HN 0.728 nan 8.250 nan 0.000 0.464 79 G N 0.643 109.448 108.800 0.007 0.000 2.789 79 G HA2 0.240 4.200 3.960 0.000 0.000 0.207 79 G HA3 0.240 4.200 3.960 0.000 0.000 0.207 79 G C -0.038 174.892 174.900 0.050 0.000 1.153 79 G CA 0.195 45.304 45.100 0.015 0.000 0.847 79 G HN 0.284 nan 8.290 nan 0.000 0.615 80 A N 0.390 123.261 122.820 0.085 0.000 2.325 80 A HA 0.679 4.999 4.320 0.000 0.000 0.333 80 A C 0.296 177.973 177.584 0.155 0.000 1.155 80 A CA 0.002 52.136 52.037 0.161 0.000 0.814 80 A CB 1.135 20.316 19.000 0.300 0.000 1.206 80 A HN 0.840 nan 8.150 nan 0.000 0.482 81 S N 0.884 116.691 115.700 0.179 0.000 2.586 81 S HA 0.311 4.781 4.470 0.000 0.000 0.274 81 S C 1.173 175.880 174.600 0.178 0.000 1.281 81 S CA 0.185 58.489 58.200 0.174 0.000 1.035 81 S CB 1.411 64.730 63.200 0.198 0.000 0.962 81 S HN 1.207 nan 8.310 nan 0.000 0.512 82 S N 1.413 117.207 115.700 0.157 0.000 2.421 82 S HA -0.208 4.262 4.470 0.000 0.000 0.239 82 S C 1.177 175.864 174.600 0.144 0.000 1.054 82 S CA 1.692 59.970 58.200 0.131 0.000 1.035 82 S CB -0.791 62.489 63.200 0.133 0.000 0.840 82 S HN 0.714 nan 8.310 nan 0.000 0.475 83 F N 1.812 121.777 119.950 0.025 0.000 2.025 83 F HA 0.185 4.712 4.527 0.000 0.000 0.291 83 F C 2.501 178.290 175.800 -0.018 0.000 1.150 83 F CA 1.778 59.782 58.000 0.006 0.000 1.166 83 F CB -0.905 38.108 39.000 0.023 0.000 0.995 83 F HN 0.052 nan 8.300 nan 0.000 0.474 84 R N 0.546 121.130 120.500 0.139 0.000 2.185 84 R HA -0.210 4.130 4.340 0.000 0.000 0.247 84 R C 2.256 178.432 176.300 -0.205 0.000 1.159 84 R CA 1.860 57.974 56.100 0.023 0.000 0.988 84 R CB -0.595 29.859 30.300 0.256 0.000 0.871 84 R HN 0.477 nan 8.270 nan 0.000 0.458 85 I N -0.574 119.897 120.570 -0.164 0.000 2.113 85 I HA -0.304 3.866 4.170 0.000 0.000 0.238 85 I C 2.071 177.832 176.117 -0.593 0.000 1.070 85 I CA 1.809 62.841 61.300 -0.445 0.000 1.332 85 I CB -0.443 37.504 38.000 -0.088 0.000 1.044 85 I HN 0.248 nan 8.210 nan 0.000 0.402 86 T N 0.363 114.707 114.554 -0.349 0.000 2.698 86 T HA -0.084 4.266 4.350 0.000 0.000 0.260 86 T C 2.053 176.527 174.700 -0.377 0.000 1.044 86 T CA 0.872 62.785 62.100 -0.312 0.000 1.149 86 T CB -0.149 68.593 68.868 -0.211 0.000 0.864 86 T HN 0.150 nan 8.240 nan 0.000 0.419 87 R N 0.959 121.170 120.500 -0.481 0.000 2.105 87 R HA 0.003 4.343 4.340 0.000 0.000 0.239 87 R C 2.739 178.836 176.300 -0.339 0.000 1.135 87 R CA 1.443 57.264 56.100 -0.465 0.000 0.967 87 R CB -1.409 28.436 30.300 -0.758 0.000 0.861 87 R HN 0.515 nan 8.270 nan 0.000 0.442 88 G N 1.010 109.582 108.800 -0.380 0.000 2.421 88 G HA2 -0.211 3.750 3.960 0.000 0.000 0.216 88 G HA3 -0.211 3.750 3.960 0.000 0.000 0.216 88 G C 1.637 176.395 174.900 -0.237 0.000 1.171 88 G CA 0.486 45.442 45.100 -0.241 0.000 0.775 88 G HN 0.241 nan 8.290 nan 0.000 0.543 89 I N 0.371 120.672 120.570 -0.449 0.000 2.315 89 I HA -0.099 4.071 4.170 0.000 0.000 0.248 89 I C 2.758 178.783 176.117 -0.153 0.000 1.117 89 I CA 0.980 62.135 61.300 -0.240 0.000 1.404 89 I CB -0.164 37.672 38.000 -0.273 0.000 1.071 89 I HN 0.263 nan 8.210 nan 0.000 0.419 90 E N 0.914 121.006 120.200 -0.182 0.000 2.106 90 E HA -0.171 4.179 4.350 0.000 0.000 0.192 90 E C 2.263 178.791 176.600 -0.120 0.000 0.984 90 E CA 1.080 57.400 56.400 -0.133 0.000 0.806 90 E CB -0.133 29.482 29.700 -0.142 0.000 0.750 90 E HN 0.468 nan 8.360 nan 0.000 0.458 91 A N 1.290 124.029 122.820 -0.135 0.000 2.194 91 A HA -0.128 4.192 4.320 0.000 0.000 0.220 91 A C 2.032 179.523 177.584 -0.155 0.000 1.162 91 A CA 1.481 53.446 52.037 -0.120 0.000 0.674 91 A CB -0.348 18.590 19.000 -0.103 0.000 0.789 91 A HN 0.219 nan 8.150 nan 0.000 0.470 92 V N -5.302 114.505 119.914 -0.178 0.000 2.991 92 V HA 0.609 4.729 4.120 0.000 0.000 0.355 92 V C 0.887 176.903 176.094 -0.130 0.000 1.384 92 V CA 0.283 62.402 62.300 -0.301 0.000 1.171 92 V CB -0.766 30.810 31.823 -0.412 0.000 1.190 92 V HN 1.372 nan 8.190 nan 0.000 0.540 93 G N 0.337 109.091 108.800 -0.077 0.000 2.283 93 G HA2 -0.170 3.790 3.960 0.000 0.000 0.280 93 G HA3 -0.170 3.790 3.960 0.000 0.000 0.280 93 G C 0.658 175.555 174.900 -0.006 0.000 1.029 93 G CA 0.584 45.669 45.100 -0.026 0.000 0.840 93 G HN 1.444 nan 8.290 nan 0.000 0.505 94 G N -0.886 107.899 108.800 -0.024 0.000 2.553 94 G HA2 0.854 4.814 3.960 0.000 0.000 0.278 94 G HA3 0.854 4.814 3.960 0.000 0.000 0.278 94 G C 0.311 175.206 174.900 -0.007 0.000 1.349 94 G CA 0.793 45.895 45.100 0.002 0.000 1.037 94 G HN 1.960 nan 8.290 nan 0.000 0.508 95 S N -2.061 113.643 115.700 0.007 0.000 2.611 95 S HA 0.578 5.048 4.470 0.000 0.000 0.270 95 S C -1.394 173.219 174.600 0.022 0.000 1.131 95 S CA -0.366 57.836 58.200 0.002 0.000 0.826 95 S CB 1.407 64.617 63.200 0.016 0.000 1.095 95 S HN 2.130 nan 8.310 nan 0.000 0.461 96 L N -1.399 119.832 121.223 0.013 0.000 2.653 96 L HA 0.999 5.339 4.340 0.000 0.000 0.257 96 L C -1.015 175.852 176.870 -0.005 0.000 0.969 96 L CA -0.086 54.775 54.840 0.034 0.000 0.869 96 L CB 1.345 43.437 42.059 0.056 0.000 1.439 96 L HN 1.507 nan 8.230 nan 0.000 0.414 97 S N 0.089 115.778 115.700 -0.019 0.000 2.615 97 S HA 0.871 5.341 4.470 0.000 0.000 0.268 97 S C -1.353 173.089 174.600 -0.264 0.000 1.146 97 S CA -0.647 57.454 58.200 -0.166 0.000 0.818 97 S CB 1.290 64.338 63.200 -0.253 0.000 1.111 97 S HN 0.889 nan 8.310 nan 0.000 0.465 98 V N 1.413 121.046 119.914 -0.468 0.000 2.628 98 V HA 0.647 4.767 4.120 0.000 0.000 0.306 98 V C -1.702 174.040 176.094 -0.587 0.000 1.045 98 V CA -0.474 61.502 62.300 -0.539 0.000 0.905 98 V CB 1.365 32.821 31.823 -0.611 0.000 0.997 98 V HN 0.892 nan 8.190 nan 0.000 0.436 99 Y N 2.099 122.254 120.300 -0.241 0.000 2.354 99 Y HA 0.632 5.182 4.550 0.000 0.000 0.330 99 Y C 0.160 175.988 175.900 -0.121 0.000 1.011 99 Y CA -0.505 57.509 58.100 -0.143 0.000 1.099 99 Y CB 2.346 40.736 38.460 -0.118 0.000 1.179 99 Y HN 0.675 nan 8.280 nan 0.000 0.442 100 S N 0.527 116.261 115.700 0.057 0.000 2.564 100 S HA 0.865 5.335 4.470 0.000 0.000 0.274 100 S C -0.516 174.096 174.600 0.021 0.000 1.124 100 S CA -0.664 57.558 58.200 0.037 0.000 0.869 100 S CB 2.131 65.341 63.200 0.017 0.000 1.105 100 S HN 0.649 nan 8.310 nan 0.000 0.472 101 T N -0.423 114.151 114.554 0.034 0.000 2.841 101 T HA 0.588 4.938 4.350 0.000 0.000 0.276 101 T C 0.802 175.489 174.700 -0.022 0.000 1.003 101 T CA -0.900 61.204 62.100 0.005 0.000 0.995 101 T CB 0.927 69.836 68.868 0.069 0.000 1.260 101 T HN 0.461 nan 8.240 nan 0.000 0.581 102 R N 0.778 121.215 120.500 -0.105 0.000 2.159 102 R HA -0.010 4.330 4.340 0.000 0.000 0.237 102 R C 2.020 178.325 176.300 0.008 0.000 1.131 102 R CA 1.945 57.971 56.100 -0.124 0.000 0.982 102 R CB -0.349 29.764 30.300 -0.310 0.000 0.868 102 R HN 0.911 nan 8.270 nan 0.000 0.453 103 E N -0.066 120.146 120.200 0.020 0.000 2.601 103 E HA 0.058 4.408 4.350 0.000 0.000 0.219 103 E C -0.595 176.119 176.600 0.189 0.000 0.964 103 E CA -0.301 56.210 56.400 0.186 0.000 1.050 103 E CB 0.420 30.173 29.700 0.088 0.000 1.068 103 E HN 0.078 nan 8.360 nan 0.000 0.496 104 K N 0.907 121.386 120.400 0.132 0.000 2.482 104 K HA 0.508 4.828 4.320 0.000 0.000 0.251 104 K C -1.145 175.510 176.600 0.092 0.000 0.936 104 K CA -0.570 55.788 56.287 0.120 0.000 0.791 104 K CB 2.017 34.602 32.500 0.143 0.000 1.213 104 K HN -0.034 nan 8.250 nan 0.000 0.428 105 M N 2.605 122.241 119.600 0.061 0.000 2.259 105 M HA 0.384 4.864 4.480 0.000 0.000 0.304 105 M C -1.140 175.144 176.300 -0.027 0.000 1.019 105 M CA -0.597 54.721 55.300 0.029 0.000 0.922 105 M CB 2.802 35.465 32.600 0.105 0.000 1.600 105 M HN 0.805 nan 8.290 nan 0.000 0.433 106 T N 2.418 116.910 114.554 -0.104 0.000 2.841 106 T HA 0.503 4.853 4.350 0.000 0.000 0.285 106 T C -1.377 173.229 174.700 -0.157 0.000 0.991 106 T CA -0.450 61.511 62.100 -0.232 0.000 0.966 106 T CB 0.728 69.232 68.868 -0.607 0.000 0.962 106 T HN 0.307 nan 8.240 nan 0.000 0.438 107 Y N 2.664 122.875 120.300 -0.148 0.000 2.417 107 Y HA 0.484 5.034 4.550 0.000 0.000 0.336 107 Y C 0.826 176.694 175.900 -0.053 0.000 0.961 107 Y CA -1.086 56.988 58.100 -0.043 0.000 1.215 107 Y CB 0.417 38.886 38.460 0.015 0.000 1.120 107 Y HN 0.816 nan 8.280 nan 0.000 0.499 108 C N 1.712 121.067 119.300 0.092 0.000 2.614 108 C HA 0.981 5.441 4.460 0.000 0.000 0.320 108 C C -0.200 174.851 174.990 0.103 0.000 1.200 108 C CA -1.345 57.719 59.018 0.076 0.000 1.700 108 C CB 0.718 28.470 27.740 0.021 0.000 2.275 108 C HN 0.681 nan 8.230 nan 0.000 0.492 109 V N -0.637 119.333 119.914 0.093 0.000 2.638 109 V HA 0.704 4.824 4.120 0.000 0.000 0.306 109 V C -0.713 175.426 176.094 0.075 0.000 1.052 109 V CA -0.317 62.035 62.300 0.088 0.000 0.885 109 V CB 1.405 33.288 31.823 0.100 0.000 0.999 109 V HN 1.019 nan 8.190 nan 0.000 0.424 110 E N 3.021 123.262 120.200 0.068 0.000 2.227 110 E HA 0.858 5.208 4.350 0.000 0.000 0.268 110 E C -0.486 176.151 176.600 0.061 0.000 0.990 110 E CA -0.345 56.091 56.400 0.060 0.000 0.856 110 E CB 2.153 31.885 29.700 0.054 0.000 1.159 110 E HN 1.280 nan 8.360 nan 0.000 0.401 111 C N -1.060 118.277 119.300 0.062 0.000 3.037 111 C HA 0.313 4.774 4.460 0.000 0.000 0.335 111 C C -1.279 173.757 174.990 0.077 0.000 1.333 111 C CA -1.167 57.901 59.018 0.082 0.000 1.211 111 C CB -0.526 27.280 27.740 0.110 0.000 1.377 111 C HN 0.736 nan 8.230 nan 0.000 0.451 112 L N 1.932 123.223 121.223 0.114 0.000 2.452 112 L HA 0.376 4.716 4.340 0.000 0.000 0.267 112 L C 1.934 178.799 176.870 -0.009 0.000 1.188 112 L CA -0.297 54.578 54.840 0.058 0.000 0.821 112 L CB 0.292 42.405 42.059 0.091 0.000 1.102 112 L HN 0.842 nan 8.230 nan 0.000 0.470 113 R N 0.734 121.205 120.500 -0.048 0.000 2.096 113 R HA -0.180 4.160 4.340 0.000 0.000 0.240 113 R C 1.524 177.754 176.300 -0.117 0.000 1.139 113 R CA 1.923 57.983 56.100 -0.066 0.000 0.952 113 R CB -0.348 29.918 30.300 -0.056 0.000 0.854 113 R HN 0.710 nan 8.270 nan 0.000 0.436 114 D N 0.263 120.524 120.400 -0.233 0.000 2.158 114 D HA -0.146 4.494 4.640 0.000 0.000 0.197 114 D C 0.673 176.817 176.300 -0.260 0.000 0.995 114 D CA 1.224 55.043 54.000 -0.303 0.000 0.846 114 D CB -0.329 40.184 40.800 -0.478 0.000 0.941 114 D HN 0.440 nan 8.370 nan 0.000 0.456 115 H N 0.615 119.691 119.070 0.011 0.000 2.672 115 H HA 0.227 4.783 4.556 0.000 0.000 0.262 115 H C 1.350 176.688 175.328 0.016 0.000 1.577 115 H CA -0.263 55.795 56.048 0.018 0.000 1.183 115 H CB -0.004 29.774 29.762 0.027 0.000 1.546 115 H HN -0.027 nan 8.280 nan 0.000 0.502 116 V N 0.905 120.854 119.914 0.059 0.000 2.339 116 V HA -0.178 3.942 4.120 0.000 0.000 0.234 116 V C 2.254 178.359 176.094 0.017 0.000 1.053 116 V CA 1.566 63.883 62.300 0.029 0.000 1.042 116 V CB -0.042 31.770 31.823 -0.017 0.000 0.678 116 V HN 0.540 nan 8.190 nan 0.000 0.475 117 D N 0.009 120.401 120.400 -0.014 0.000 2.203 117 D HA -0.229 4.411 4.640 0.000 0.000 0.199 117 D C 1.806 178.090 176.300 -0.026 0.000 0.997 117 D CA 2.090 56.063 54.000 -0.046 0.000 0.863 117 D CB -0.715 40.052 40.800 -0.054 0.000 0.928 117 D HN 0.461 nan 8.370 nan 0.000 0.458 118 T N 0.603 115.175 114.554 0.030 0.000 2.770 118 T HA -0.046 4.304 4.350 0.000 0.000 0.263 118 T C 2.198 176.944 174.700 0.077 0.000 1.039 118 T CA 1.135 63.263 62.100 0.047 0.000 1.142 118 T CB -0.368 68.569 68.868 0.116 0.000 0.868 118 T HN 0.064 nan 8.240 nan 0.000 0.435 119 V N 1.215 121.208 119.914 0.130 0.000 3.078 119 V HA -0.057 4.063 4.120 0.000 0.000 0.265 119 V C 2.232 178.409 176.094 0.138 0.000 1.122 119 V CA 1.039 63.455 62.300 0.193 0.000 1.141 119 V CB -0.657 31.250 31.823 0.140 0.000 0.735 119 V HN 0.337 nan 8.190 nan 0.000 0.498 120 M N 0.269 119.888 119.600 0.031 0.000 2.134 120 M HA -0.049 4.431 4.480 0.000 0.000 0.262 120 M C 2.084 178.347 176.300 -0.061 0.000 1.076 120 M CA 1.760 57.050 55.300 -0.015 0.000 1.143 120 M CB -0.582 31.975 32.600 -0.071 0.000 1.346 120 M HN 0.369 nan 8.290 nan 0.000 0.421 121 E N -0.830 119.267 120.200 -0.173 0.000 2.113 121 E HA -0.311 4.039 4.350 0.000 0.000 0.210 121 E C 1.842 178.285 176.600 -0.262 0.000 1.040 121 E CA 2.518 58.755 56.400 -0.271 0.000 0.847 121 E CB -0.396 29.000 29.700 -0.506 0.000 0.755 121 E HN 0.694 nan 8.360 nan 0.000 0.459 122 Y N -0.010 120.312 120.300 0.037 0.000 2.109 122 Y HA -0.203 4.347 4.550 0.000 0.000 0.285 122 Y C 2.419 178.342 175.900 0.038 0.000 1.131 122 Y CA 0.791 58.912 58.100 0.035 0.000 1.121 122 Y CB -0.683 37.795 38.460 0.029 0.000 0.987 122 Y HN 0.167 nan 8.280 nan 0.000 0.495 123 L N 0.769 122.098 121.223 0.177 0.000 1.976 123 L HA -0.280 4.060 4.340 0.000 0.000 0.223 123 L C 2.337 179.244 176.870 0.061 0.000 1.081 123 L CA 1.737 56.649 54.840 0.120 0.000 0.784 123 L CB -1.274 40.843 42.059 0.097 0.000 0.896 123 L HN 0.427 nan 8.230 nan 0.000 0.438 124 L N -0.489 120.757 121.223 0.040 0.000 1.978 124 L HA -0.341 3.999 4.340 0.000 0.000 0.218 124 L C 2.460 179.343 176.870 0.022 0.000 1.075 124 L CA 2.252 57.112 54.840 0.033 0.000 0.767 124 L CB -0.705 41.390 42.059 0.060 0.000 0.890 124 L HN 0.492 nan 8.230 nan 0.000 0.434 125 N N -0.176 118.541 118.700 0.027 0.000 2.018 125 N HA -0.209 4.531 4.740 0.000 0.000 0.196 125 N C 1.839 177.350 175.510 0.001 0.000 1.043 125 N CA 2.108 55.168 53.050 0.017 0.000 0.856 125 N CB -0.642 37.868 38.487 0.037 0.000 1.042 125 N HN 0.305 nan 8.380 nan 0.000 0.423 126 V N 1.055 120.993 119.914 0.039 0.000 2.278 126 V HA -0.277 3.843 4.120 0.000 0.000 0.251 126 V C 2.491 178.536 176.094 -0.083 0.000 1.062 126 V CA 2.499 64.817 62.300 0.031 0.000 1.038 126 V CB -1.338 30.552 31.823 0.112 0.000 0.646 126 V HN 0.596 nan 8.190 nan 0.000 0.447 127 T N -3.006 111.446 114.554 -0.169 0.000 3.081 127 T HA -0.040 4.310 4.350 0.000 0.000 0.255 127 T C 1.490 176.172 174.700 -0.030 0.000 1.113 127 T CA 1.250 63.198 62.100 -0.254 0.000 1.082 127 T CB 0.016 68.650 68.868 -0.391 0.000 0.939 127 T HN 0.650 nan 8.240 nan 0.000 0.506 128 T N -1.953 112.577 114.554 -0.041 0.000 2.954 128 T HA 0.593 4.943 4.350 0.000 0.000 0.252 128 T C 1.046 175.708 174.700 -0.064 0.000 0.983 128 T CA 0.232 62.323 62.100 -0.014 0.000 0.941 128 T CB 0.148 69.020 68.868 0.008 0.000 1.141 128 T HN 0.406 nan 8.240 nan 0.000 0.500 129 A N 2.847 125.610 122.820 -0.095 0.000 3.129 129 A HA 0.598 4.918 4.320 0.000 0.000 0.282 129 A C -2.938 174.529 177.584 -0.196 0.000 0.948 129 A CA -1.233 50.730 52.037 -0.123 0.000 1.027 129 A CB 0.553 19.512 19.000 -0.069 0.000 1.123 129 A HN 0.399 nan 8.150 nan 0.000 0.485 130 P HA 0.246 nan 4.420 nan 0.000 0.284 130 P C -0.020 176.895 177.300 -0.642 0.000 1.253 130 P CA 0.052 62.832 63.100 -0.533 0.000 0.800 130 P CB 1.563 32.770 31.700 -0.823 0.000 0.961 131 E N 1.737 121.728 120.200 -0.348 0.000 2.442 131 E HA 0.092 4.442 4.350 0.000 0.000 0.195 131 E C -0.035 176.505 176.600 -0.100 0.000 1.030 131 E CA -0.260 56.035 56.400 -0.175 0.000 0.869 131 E CB -0.367 29.287 29.700 -0.076 0.000 0.857 131 E HN 0.478 nan 8.360 nan 0.000 0.505 132 F N 2.038 121.861 119.950 -0.212 0.000 2.547 132 F HA -0.290 4.237 4.527 0.000 0.000 0.192 132 F C 0.140 175.779 175.800 -0.269 0.000 1.038 132 F CA -0.296 57.533 58.000 -0.284 0.000 0.852 132 F CB -1.162 37.533 39.000 -0.508 0.000 0.753 132 F HN 0.002 nan 8.300 nan 0.000 0.840 133 R N 1.837 122.194 120.500 -0.238 0.000 2.421 133 R HA 0.026 4.366 4.340 0.000 0.000 0.305 133 R C -1.410 174.445 176.300 -0.740 0.000 1.039 133 R CA -1.331 54.345 56.100 -0.707 0.000 1.003 133 R CB 0.254 29.872 30.300 -1.138 0.000 0.959 133 R HN 0.052 nan 8.270 nan 0.000 0.427 134 P HA -0.257 nan 4.420 nan 0.000 0.219 134 P C 0.767 177.985 177.300 -0.137 0.000 1.161 134 P CA 1.727 64.684 63.100 -0.238 0.000 0.909 134 P CB -0.063 31.603 31.700 -0.057 0.000 0.793 135 W N 0.252 121.560 121.300 0.015 0.000 2.380 135 W HA -0.028 4.632 4.660 0.000 0.000 0.317 135 W C 1.950 178.469 176.519 -0.001 0.000 1.196 135 W CA 0.983 58.330 57.345 0.003 0.000 1.307 135 W CB -1.757 27.706 29.460 0.005 0.000 1.157 135 W HN -0.067 nan 8.180 nan 0.000 0.483 136 E N 0.781 120.845 120.200 -0.227 0.000 2.169 136 E HA -0.261 4.089 4.350 0.000 0.000 0.202 136 E C 2.144 178.695 176.600 -0.081 0.000 1.016 136 E CA 2.293 58.652 56.400 -0.069 0.000 0.817 136 E CB -0.412 29.189 29.700 -0.165 0.000 0.736 136 E HN 0.252 nan 8.360 nan 0.000 0.462 137 V N 0.839 120.662 119.914 -0.152 0.000 2.270 137 V HA -0.243 3.877 4.120 0.000 0.000 0.245 137 V C 2.330 178.367 176.094 -0.094 0.000 1.043 137 V CA 2.250 64.462 62.300 -0.147 0.000 1.014 137 V CB -0.726 30.987 31.823 -0.183 0.000 0.645 137 V HN 0.341 nan 8.190 nan 0.000 0.447 138 T N -1.115 113.411 114.554 -0.046 0.000 2.788 138 T HA -0.154 4.196 4.350 0.000 0.000 0.268 138 T C 1.135 175.831 174.700 -0.007 0.000 1.044 138 T CA 1.151 63.239 62.100 -0.019 0.000 1.139 138 T CB -0.282 68.600 68.868 0.023 0.000 0.867 138 T HN 0.371 nan 8.240 nan 0.000 0.454 139 D N 1.051 121.467 120.400 0.027 0.000 3.032 139 D HA 0.246 4.886 4.640 0.000 0.000 0.241 139 D C 0.563 176.862 176.300 -0.002 0.000 1.196 139 D CA 0.138 54.157 54.000 0.031 0.000 0.927 139 D CB 0.546 41.398 40.800 0.086 0.000 1.129 139 D HN 0.193 nan 8.370 nan 0.000 0.458 140 L N -0.798 120.401 121.223 -0.039 0.000 2.459 140 L HA -0.044 4.296 4.340 0.000 0.000 0.276 140 L C 1.573 178.384 176.870 -0.098 0.000 1.104 140 L CA 0.307 55.107 54.840 -0.066 0.000 1.393 140 L CB -0.185 41.824 42.059 -0.082 0.000 2.603 140 L HN -0.193 nan 8.230 nan 0.000 0.550 141 Q N 2.091 121.828 119.800 -0.105 0.000 2.065 141 Q HA -0.167 4.173 4.340 0.000 0.000 0.213 141 Q C -0.752 175.171 176.000 -0.128 0.000 1.012 141 Q CA 2.841 58.567 55.803 -0.129 0.000 0.876 141 Q CB -1.733 26.943 28.738 -0.104 0.000 0.954 141 Q HN 0.492 nan 8.270 nan 0.000 0.413 142 P HA -0.193 nan 4.420 nan 0.000 0.220 142 P C 1.231 178.472 177.300 -0.100 0.000 1.144 142 P CA 1.459 64.506 63.100 -0.087 0.000 0.800 142 P CB 0.025 31.690 31.700 -0.060 0.000 0.772 143 Q N 0.386 120.122 119.800 -0.106 0.000 2.170 143 Q HA -0.104 4.236 4.340 0.000 0.000 0.203 143 Q C 2.271 178.188 176.000 -0.137 0.000 0.976 143 Q CA 1.332 57.072 55.803 -0.106 0.000 0.858 143 Q CB -1.205 27.475 28.738 -0.097 0.000 0.907 143 Q HN 0.250 nan 8.270 nan 0.000 0.433 144 L N -0.181 120.922 121.223 -0.200 0.000 2.083 144 L HA -0.168 4.172 4.340 0.000 0.000 0.209 144 L C 2.395 179.148 176.870 -0.195 0.000 1.083 144 L CA 1.311 55.984 54.840 -0.278 0.000 0.752 144 L CB -0.467 41.327 42.059 -0.441 0.000 0.899 144 L HN 0.152 nan 8.230 nan 0.000 0.433 145 K N -0.298 120.004 120.400 -0.163 0.000 2.113 145 K HA -0.177 4.143 4.320 0.000 0.000 0.208 145 K C 1.988 178.510 176.600 -0.128 0.000 1.047 145 K CA 1.304 57.508 56.287 -0.138 0.000 0.928 145 K CB -0.020 32.416 32.500 -0.107 0.000 0.716 145 K HN 0.120 nan 8.250 nan 0.000 0.446 146 V N 0.347 120.193 119.914 -0.113 0.000 2.436 146 V HA -0.159 3.962 4.120 0.000 0.000 0.240 146 V C 1.770 177.802 176.094 -0.103 0.000 1.040 146 V CA 1.645 63.889 62.300 -0.094 0.000 1.052 146 V CB -0.205 31.575 31.823 -0.072 0.000 0.707 146 V HN 0.331 nan 8.190 nan 0.000 0.469 147 D N 0.655 120.990 120.400 -0.108 0.000 2.191 147 D HA -0.313 4.327 4.640 0.000 0.000 0.195 147 D C 2.059 178.238 176.300 -0.202 0.000 1.003 147 D CA 2.018 55.945 54.000 -0.122 0.000 0.867 147 D CB -0.147 40.609 40.800 -0.074 0.000 0.926 147 D HN 0.429 nan 8.370 nan 0.000 0.450 148 K N -0.944 119.332 120.400 -0.207 0.000 2.432 148 K HA 0.101 4.421 4.320 0.000 0.000 0.196 148 K C 1.691 178.182 176.600 -0.182 0.000 1.038 148 K CA 0.798 56.922 56.287 -0.271 0.000 0.986 148 K CB 0.028 32.367 32.500 -0.270 0.000 0.782 148 K HN 0.163 nan 8.250 nan 0.000 0.485 149 A N 0.693 123.439 122.820 -0.124 0.000 1.903 149 A HA -0.024 4.296 4.320 0.000 0.000 0.213 149 A C 2.120 179.717 177.584 0.021 0.000 1.185 149 A CA 0.997 52.998 52.037 -0.060 0.000 0.628 149 A CB -0.577 18.383 19.000 -0.066 0.000 0.830 149 A HN 0.232 nan 8.150 nan 0.000 0.446 150 V N -1.456 118.456 119.914 -0.002 0.000 2.307 150 V HA -0.065 4.055 4.120 0.000 0.000 0.245 150 V C 2.455 178.585 176.094 0.061 0.000 1.045 150 V CA 2.039 64.349 62.300 0.016 0.000 1.024 150 V CB -1.364 30.451 31.823 -0.013 0.000 0.651 150 V HN 0.521 nan 8.190 nan 0.000 0.449 151 A N 0.465 123.326 122.820 0.069 0.000 1.849 151 A HA -0.174 4.146 4.320 0.000 0.000 0.217 151 A C 1.843 179.557 177.584 0.216 0.000 1.202 151 A CA 2.280 54.404 52.037 0.145 0.000 0.629 151 A CB -1.339 17.736 19.000 0.125 0.000 0.834 151 A HN 0.644 nan 8.150 nan 0.000 0.447 152 F N 0.500 120.463 119.950 0.021 0.000 2.753 152 F HA 0.014 4.541 4.527 0.000 0.000 0.299 152 F C 2.080 177.887 175.800 0.013 0.000 1.265 152 F CA 0.885 58.907 58.000 0.037 0.000 1.453 152 F CB -0.796 38.227 39.000 0.038 0.000 1.118 152 F HN 0.409 nan 8.300 nan 0.000 0.579 153 Q N -0.393 119.492 119.800 0.142 0.000 2.389 153 Q HA 0.012 4.352 4.340 0.000 0.000 0.204 153 Q C 0.178 176.189 176.000 0.018 0.000 0.944 153 Q CA 0.388 56.233 55.803 0.071 0.000 0.908 153 Q CB 0.284 29.051 28.738 0.048 0.000 1.002 153 Q HN 0.191 nan 8.270 nan 0.000 0.493 154 S N 1.126 116.828 115.700 0.004 0.000 2.474 154 S HA 0.244 4.714 4.470 0.000 0.000 0.320 154 S C -2.265 172.279 174.600 -0.094 0.000 1.067 154 S CA -1.302 56.877 58.200 -0.036 0.000 1.127 154 S CB 1.407 64.603 63.200 -0.006 0.000 0.971 154 S HN 0.087 nan 8.310 nan 0.000 0.472 155 P HA -0.228 nan 4.420 nan 0.000 0.218 155 P C 1.709 178.904 177.300 -0.175 0.000 1.146 155 P CA 0.848 63.795 63.100 -0.255 0.000 0.813 155 P CB 0.133 31.514 31.700 -0.532 0.000 0.778 156 Q N -0.039 119.734 119.800 -0.045 0.000 2.156 156 Q HA -0.213 4.127 4.340 0.000 0.000 0.211 156 Q C 1.783 177.803 176.000 0.033 0.000 0.995 156 Q CA 1.841 57.760 55.803 0.193 0.000 0.877 156 Q CB -0.688 28.148 28.738 0.163 0.000 0.920 156 Q HN 0.167 nan 8.270 nan 0.000 0.416 157 V N -0.006 119.841 119.914 -0.110 0.000 3.541 157 V HA 0.071 4.191 4.120 0.000 0.000 0.267 157 V C 1.734 177.577 176.094 -0.419 0.000 1.213 157 V CA 1.260 63.405 62.300 -0.259 0.000 1.149 157 V CB 0.077 31.710 31.823 -0.316 0.000 0.822 157 V HN 0.501 nan 8.190 nan 0.000 0.462 158 G N 0.127 108.747 108.800 -0.301 0.000 2.396 158 G HA2 -0.131 3.829 3.960 0.000 0.000 0.214 158 G HA3 -0.131 3.829 3.960 0.000 0.000 0.214 158 G C 1.568 176.393 174.900 -0.125 0.000 1.166 158 G CA 1.329 46.294 45.100 -0.225 0.000 0.793 158 G HN 0.640 nan 8.290 nan 0.000 0.533 159 V N -1.298 118.548 119.914 -0.114 0.000 2.649 159 V HA 0.149 4.269 4.120 0.000 0.000 0.248 159 V C 2.507 178.498 176.094 -0.172 0.000 1.054 159 V CA 0.515 62.738 62.300 -0.129 0.000 1.073 159 V CB -0.525 31.195 31.823 -0.171 0.000 0.699 159 V HN 0.146 nan 8.190 nan 0.000 0.463 160 L N 0.134 121.238 121.223 -0.199 0.000 2.127 160 L HA -0.094 4.246 4.340 0.000 0.000 0.211 160 L C 2.916 179.744 176.870 -0.070 0.000 1.089 160 L CA 1.988 56.740 54.840 -0.147 0.000 0.757 160 L CB -1.027 40.946 42.059 -0.144 0.000 0.899 160 L HN 0.486 nan 8.230 nan 0.000 0.434 161 E N -0.190 119.936 120.200 -0.123 0.000 2.046 161 E HA -0.124 4.226 4.350 0.000 0.000 0.190 161 E C 1.849 178.460 176.600 0.020 0.000 0.982 161 E CA 0.667 57.019 56.400 -0.080 0.000 0.800 161 E CB -0.120 29.556 29.700 -0.039 0.000 0.756 161 E HN 0.521 nan 8.360 nan 0.000 0.449 162 N N 1.051 119.764 118.700 0.023 0.000 2.309 162 N HA -0.116 4.624 4.740 0.000 0.000 0.182 162 N C 1.961 177.501 175.510 0.049 0.000 1.018 162 N CA 0.296 53.377 53.050 0.053 0.000 0.876 162 N CB -0.176 38.332 38.487 0.034 0.000 0.972 162 N HN 0.070 nan 8.380 nan 0.000 0.434 163 L N 1.424 122.660 121.223 0.023 0.000 1.932 163 L HA -0.184 4.156 4.340 0.000 0.000 0.217 163 L C 1.894 178.807 176.870 0.072 0.000 1.077 163 L CA 1.945 56.787 54.840 0.003 0.000 0.765 163 L CB -1.067 40.968 42.059 -0.040 0.000 0.888 163 L HN 0.130 nan 8.230 nan 0.000 0.433 164 H N -0.448 118.608 119.070 -0.024 0.000 2.400 164 H HA -0.203 4.353 4.556 0.000 0.000 0.295 164 H C 2.059 177.392 175.328 0.008 0.000 1.118 164 H CA 1.677 57.680 56.048 -0.076 0.000 1.256 164 H CB -0.744 28.922 29.762 -0.159 0.000 1.365 164 H HN 0.556 nan 8.280 nan 0.000 0.502 165 A N 0.680 123.611 122.820 0.185 0.000 1.845 165 A HA -0.017 4.303 4.320 0.000 0.000 0.215 165 A C 2.327 180.147 177.584 0.393 0.000 1.195 165 A CA 1.589 53.766 52.037 0.233 0.000 0.616 165 A CB -1.024 18.093 19.000 0.196 0.000 0.832 165 A HN 0.453 nan 8.150 nan 0.000 0.443 166 A N -1.235 121.736 122.820 0.251 0.000 2.265 166 A HA 0.524 4.844 4.320 0.000 0.000 0.213 166 A C 1.658 179.147 177.584 -0.159 0.000 1.255 166 A CA 1.188 53.228 52.037 0.005 0.000 0.862 166 A CB -0.657 18.221 19.000 -0.202 0.000 0.852 166 A HN 0.935 nan 8.150 nan 0.000 0.484 167 A N -1.538 121.344 122.820 0.103 0.000 2.026 167 A HA 0.564 4.884 4.320 0.000 0.000 0.201 167 A C 0.626 178.206 177.584 -0.007 0.000 1.318 167 A CA 0.380 52.374 52.037 -0.072 0.000 0.857 167 A CB 0.159 19.207 19.000 0.080 0.000 0.939 167 A HN 0.348 nan 8.150 nan 0.000 0.476 168 Y N -0.722 119.582 120.300 0.007 0.000 2.732 168 Y HA 0.596 5.146 4.550 0.000 0.000 0.327 168 Y C 1.051 177.050 175.900 0.166 0.000 1.162 168 Y CA -1.094 57.040 58.100 0.058 0.000 1.238 168 Y CB 0.884 39.359 38.460 0.026 0.000 1.443 168 Y HN -0.033 nan 8.280 nan 0.000 0.584 169 K N -0.840 119.706 120.400 0.242 0.000 2.538 169 K HA 0.234 4.554 4.320 0.000 0.000 0.215 169 K C -0.536 176.099 176.600 0.058 0.000 1.345 169 K CA 0.457 56.773 56.287 0.048 0.000 0.985 169 K CB 1.285 33.763 32.500 -0.036 0.000 1.116 169 K HN 0.793 nan 8.250 nan 0.000 0.582 170 T N -3.904 110.727 114.554 0.128 0.000 2.731 170 T HA 0.653 5.003 4.350 0.000 0.000 0.300 170 T C 0.695 175.445 174.700 0.084 0.000 1.283 170 T CA -0.351 61.797 62.100 0.080 0.000 1.005 170 T CB 1.563 70.460 68.868 0.049 0.000 1.420 170 T HN -0.003 nan 8.240 nan 0.000 0.503 171 A N 0.725 123.555 122.820 0.016 0.000 4.989 171 A HA -0.274 4.046 4.320 0.000 0.000 0.363 171 A C 1.868 179.401 177.584 -0.084 0.000 1.592 171 A CA 2.645 54.651 52.037 -0.052 0.000 0.704 171 A CB -2.276 16.672 19.000 -0.087 0.000 1.532 171 A HN 1.263 nan 8.150 nan 0.000 0.440 172 L N -0.394 120.764 121.223 -0.108 0.000 2.353 172 L HA -0.018 4.322 4.340 0.000 0.000 0.220 172 L C 2.842 179.513 176.870 -0.331 0.000 1.133 172 L CA 1.111 55.769 54.840 -0.303 0.000 0.798 172 L CB -0.516 41.289 42.059 -0.423 0.000 0.922 172 L HN 0.751 nan 8.230 nan 0.000 0.445 173 A N -0.817 121.914 122.820 -0.149 0.000 2.167 173 A HA -0.024 4.296 4.320 0.000 0.000 0.214 173 A C 0.935 178.521 177.584 0.003 0.000 1.151 173 A CA 0.348 52.372 52.037 -0.021 0.000 0.735 173 A CB -0.403 18.691 19.000 0.157 0.000 0.802 173 A HN 0.336 nan 8.150 nan 0.000 0.467 174 N N 0.995 119.676 118.700 -0.031 0.000 2.503 174 N HA 0.270 5.010 4.740 0.000 0.000 0.267 174 N C -2.724 172.755 175.510 -0.052 0.000 1.214 174 N CA -1.418 51.623 53.050 -0.015 0.000 0.959 174 N CB 0.350 38.834 38.487 -0.005 0.000 1.142 174 N HN 0.216 nan 8.380 nan 0.000 0.455 175 P HA 0.052 nan 4.420 nan 0.000 0.277 175 P C 0.582 177.826 177.300 -0.093 0.000 1.240 175 P CA -0.426 62.648 63.100 -0.044 0.000 0.798 175 P CB 1.091 32.817 31.700 0.044 0.000 0.979 176 L N 2.352 123.444 121.223 -0.219 0.000 2.418 176 L HA 0.171 4.511 4.340 0.000 0.000 0.218 176 L C 0.207 176.885 176.870 -0.320 0.000 1.125 176 L CA 0.453 55.082 54.840 -0.351 0.000 0.835 176 L CB -0.983 40.722 42.059 -0.589 0.000 0.953 176 L HN 0.304 nan 8.230 nan 0.000 0.454 177 Y N -0.996 119.295 120.300 -0.016 0.000 2.326 177 Y HA 0.242 4.792 4.550 0.000 0.000 0.331 177 Y C 0.504 176.522 175.900 0.196 0.000 0.962 177 Y CA -1.424 56.708 58.100 0.053 0.000 1.167 177 Y CB 1.118 39.701 38.460 0.205 0.000 1.148 177 Y HN -0.144 nan 8.280 nan 0.000 0.463 178 C N 8.073 127.700 119.300 0.546 0.000 2.155 178 C HA -0.026 4.434 4.460 0.000 0.000 0.396 178 C C -1.535 173.459 174.990 0.006 0.000 1.545 178 C CA -1.279 57.823 59.018 0.140 0.000 1.442 178 C CB -0.618 27.093 27.740 -0.048 0.000 2.553 178 C HN 0.534 nan 8.230 nan 0.000 0.598 179 P HA 0.082 nan 4.420 nan 0.000 0.268 179 P C 0.525 177.726 177.300 -0.165 0.000 1.208 179 P CA 0.337 63.376 63.100 -0.103 0.000 0.777 179 P CB 0.579 32.196 31.700 -0.139 0.000 0.875 180 D N 1.283 121.629 120.400 -0.091 0.000 2.092 180 D HA -0.217 4.423 4.640 0.000 0.000 0.193 180 D C 1.884 178.159 176.300 -0.042 0.000 0.994 180 D CA 1.818 55.773 54.000 -0.074 0.000 0.828 180 D CB -1.108 39.672 40.800 -0.035 0.000 0.963 180 D HN 0.586 nan 8.370 nan 0.000 0.450 181 Y N 1.370 121.651 120.300 -0.032 0.000 2.193 181 Y HA -0.135 4.415 4.550 0.000 0.000 0.285 181 Y C 1.803 177.684 175.900 -0.030 0.000 1.166 181 Y CA 1.326 59.410 58.100 -0.026 0.000 1.181 181 Y CB -0.671 37.781 38.460 -0.014 0.000 0.976 181 Y HN -0.171 nan 8.280 nan 0.000 0.520 182 R N 0.638 120.802 120.500 -0.559 0.000 2.319 182 R HA 0.138 4.478 4.340 0.000 0.000 0.204 182 R C -0.137 176.033 176.300 -0.216 0.000 0.954 182 R CA -0.189 55.662 56.100 -0.415 0.000 1.066 182 R CB -0.043 29.891 30.300 -0.610 0.000 0.991 182 R HN 0.258 nan 8.270 nan 0.000 0.486 183 I N 1.195 121.665 120.570 -0.167 0.000 2.517 183 I HA -0.016 4.154 4.170 0.000 0.000 0.285 183 I C 1.414 177.470 176.117 -0.102 0.000 1.106 183 I CA 1.092 62.304 61.300 -0.146 0.000 1.402 183 I CB 0.538 38.460 38.000 -0.130 0.000 1.399 183 I HN 0.509 nan 8.210 nan 0.000 0.535 184 G N 6.366 115.097 108.800 -0.114 0.000 2.179 184 G HA2 -0.322 3.638 3.960 0.000 0.000 0.260 184 G HA3 -0.322 3.638 3.960 0.000 0.000 0.260 184 G C 1.026 175.890 174.900 -0.060 0.000 0.977 184 G CA 0.187 45.237 45.100 -0.082 0.000 0.641 184 G HN 0.605 nan 8.290 nan 0.000 0.533 185 K N -0.233 120.131 120.400 -0.059 0.000 2.358 185 K HA 0.414 4.734 4.320 0.000 0.000 0.197 185 K C 1.007 177.582 176.600 -0.041 0.000 1.025 185 K CA -0.296 55.974 56.287 -0.027 0.000 1.104 185 K CB 0.462 32.972 32.500 0.016 0.000 0.855 185 K HN 0.466 nan 8.250 nan 0.000 0.531 186 I N 1.795 122.315 120.570 -0.083 0.000 2.720 186 I HA -0.015 4.155 4.170 0.000 0.000 0.287 186 I C 1.021 177.086 176.117 -0.086 0.000 1.090 186 I CA -0.090 61.151 61.300 -0.097 0.000 1.384 186 I CB 1.106 39.012 38.000 -0.156 0.000 1.420 186 I HN 0.101 nan 8.210 nan 0.000 0.575 187 T N 0.115 114.625 114.554 -0.073 0.000 2.919 187 T HA 0.193 4.543 4.350 0.000 0.000 0.282 187 T C 0.786 175.428 174.700 -0.096 0.000 1.020 187 T CA -0.487 61.578 62.100 -0.059 0.000 0.994 187 T CB 1.703 70.565 68.868 -0.010 0.000 1.180 187 T HN 0.516 nan 8.240 nan 0.000 0.566 188 S N -0.569 115.094 115.700 -0.061 0.000 2.395 188 S HA -0.036 4.434 4.470 0.000 0.000 0.225 188 S C 1.673 176.310 174.600 0.063 0.000 1.027 188 S CA 1.306 59.486 58.200 -0.033 0.000 0.965 188 S CB -0.745 62.469 63.200 0.024 0.000 0.812 188 S HN 0.757 nan 8.310 nan 0.000 0.482 189 E N 1.451 121.653 120.200 0.003 0.000 2.000 189 E HA -0.175 4.175 4.350 0.000 0.000 0.199 189 E C 2.331 178.830 176.600 -0.168 0.000 1.011 189 E CA 1.831 58.139 56.400 -0.153 0.000 0.836 189 E CB -0.403 29.266 29.700 -0.051 0.000 0.778 189 E HN 0.540 nan 8.360 nan 0.000 0.462 190 Q N 0.022 119.818 119.800 -0.008 0.000 2.165 190 Q HA -0.285 4.055 4.340 0.000 0.000 0.215 190 Q C 2.319 178.339 176.000 0.035 0.000 1.010 190 Q CA 1.741 57.584 55.803 0.067 0.000 0.896 190 Q CB -0.541 28.209 28.738 0.021 0.000 0.956 190 Q HN 0.318 nan 8.270 nan 0.000 0.413 191 L N -0.676 120.477 121.223 -0.116 0.000 1.943 191 L HA -0.260 4.080 4.340 0.000 0.000 0.215 191 L C 2.266 179.190 176.870 0.091 0.000 1.074 191 L CA 1.879 56.574 54.840 -0.241 0.000 0.759 191 L CB -0.893 40.648 42.059 -0.864 0.000 0.888 191 L HN 0.342 nan 8.230 nan 0.000 0.433 192 H N -1.004 118.188 119.070 0.203 0.000 2.306 192 H HA -0.261 4.295 4.556 0.000 0.000 0.289 192 H C 2.407 177.791 175.328 0.094 0.000 1.081 192 H CA 2.275 58.407 56.048 0.140 0.000 1.163 192 H CB -0.333 29.377 29.762 -0.086 0.000 1.357 192 H HN 0.348 nan 8.280 nan 0.000 0.524 193 H N -0.803 118.426 119.070 0.266 0.000 2.325 193 H HA -0.209 4.347 4.556 0.000 0.000 0.293 193 H C 2.339 177.753 175.328 0.144 0.000 1.106 193 H CA 1.686 57.828 56.048 0.158 0.000 1.247 193 H CB -1.159 28.679 29.762 0.128 0.000 1.359 193 H HN 0.367 nan 8.280 nan 0.000 0.488 194 F N 1.099 121.136 119.950 0.145 0.000 2.091 194 F HA -0.240 4.287 4.527 0.000 0.000 0.299 194 F C 2.487 178.284 175.800 -0.004 0.000 1.103 194 F CA 1.314 59.352 58.000 0.063 0.000 1.228 194 F CB -0.438 38.568 39.000 0.008 0.000 0.984 194 F HN -0.097 nan 8.300 nan 0.000 0.477 195 V N 0.555 120.565 119.914 0.161 0.000 2.270 195 V HA -0.330 3.790 4.120 0.000 0.000 0.245 195 V C 2.260 178.330 176.094 -0.039 0.000 1.043 195 V CA 2.320 64.541 62.300 -0.131 0.000 1.014 195 V CB -0.904 30.799 31.823 -0.200 0.000 0.645 195 V HN 0.401 nan 8.190 nan 0.000 0.447 196 Q N 0.027 119.855 119.800 0.047 0.000 2.248 196 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 196 Q C 1.946 177.969 176.000 0.038 0.000 0.984 196 Q CA 1.532 57.372 55.803 0.061 0.000 0.875 196 Q CB -0.288 28.516 28.738 0.110 0.000 0.910 196 Q HN 0.651 nan 8.270 nan 0.000 0.433 197 N N -0.112 118.589 118.700 0.002 0.000 2.336 197 N HA 0.001 4.741 4.740 0.000 0.000 0.177 197 N C 1.170 176.624 175.510 -0.093 0.000 1.018 197 N CA 0.728 53.752 53.050 -0.043 0.000 0.878 197 N CB 0.087 38.536 38.487 -0.063 0.000 0.997 197 N HN 0.305 nan 8.380 nan 0.000 0.433 198 N N -0.198 118.402 118.700 -0.167 0.000 2.414 198 N HA 0.055 4.795 4.740 0.000 0.000 0.177 198 N C -0.374 175.211 175.510 0.125 0.000 1.062 198 N CA 0.085 53.042 53.050 -0.155 0.000 0.890 198 N CB 0.263 38.446 38.487 -0.508 0.000 1.070 198 N HN 0.015 nan 8.380 nan 0.000 0.454 199 F N 2.639 122.528 119.950 -0.102 0.000 2.640 199 F HA 0.160 4.687 4.527 0.000 0.000 0.354 199 F C 0.793 176.574 175.800 -0.032 0.000 1.213 199 F CA -0.655 57.321 58.000 -0.039 0.000 1.314 199 F CB -0.657 38.342 39.000 -0.003 0.000 1.679 199 F HN -0.211 nan 8.300 nan 0.000 0.622 200 T N -2.844 111.766 114.554 0.094 0.000 2.812 200 T HA 0.352 4.702 4.350 0.000 0.000 0.282 200 T C 1.212 175.929 174.700 0.028 0.000 0.990 200 T CA -0.101 62.032 62.100 0.055 0.000 0.960 200 T CB 1.676 70.566 68.868 0.037 0.000 0.948 200 T HN 0.350 nan 8.240 nan 0.000 0.438 201 S N 4.059 119.777 115.700 0.030 0.000 2.513 201 S HA -0.401 4.069 4.470 0.000 0.000 0.311 201 S C 2.370 176.982 174.600 0.019 0.000 1.227 201 S CA 1.994 60.208 58.200 0.024 0.000 1.234 201 S CB -1.707 61.508 63.200 0.026 0.000 1.244 201 S HN 1.632 nan 8.310 nan 0.000 0.445 202 A N 1.871 124.703 122.820 0.020 0.000 2.032 202 A HA -0.103 4.217 4.320 0.000 0.000 0.221 202 A C 2.338 179.933 177.584 0.018 0.000 1.165 202 A CA 1.750 53.799 52.037 0.020 0.000 0.645 202 A CB -0.594 18.419 19.000 0.022 0.000 0.807 202 A HN 0.780 nan 8.150 nan 0.000 0.453 203 R N -1.797 118.708 120.500 0.007 0.000 2.362 203 R HA 0.367 4.707 4.340 0.000 0.000 0.227 203 R C -0.042 176.250 176.300 -0.014 0.000 0.905 203 R CA -0.035 56.062 56.100 -0.004 0.000 1.067 203 R CB 0.211 30.491 30.300 -0.033 0.000 1.078 203 R HN 0.445 nan 8.270 nan 0.000 0.516 204 M N 0.468 120.064 119.600 -0.007 0.000 2.404 204 M HA 0.518 4.998 4.480 0.000 0.000 0.338 204 M C -0.835 175.486 176.300 0.035 0.000 1.150 204 M CA -0.730 54.569 55.300 -0.002 0.000 1.016 204 M CB 2.292 34.879 32.600 -0.021 0.000 1.672 204 M HN -0.043 nan 8.290 nan 0.000 0.448 205 A N 2.909 125.774 122.820 0.075 0.000 2.381 205 A HA 0.659 4.979 4.320 0.000 0.000 0.299 205 A C -1.424 176.244 177.584 0.140 0.000 1.049 205 A CA -0.624 51.460 52.037 0.079 0.000 0.715 205 A CB 1.124 20.144 19.000 0.033 0.000 1.222 205 A HN 0.772 nan 8.150 nan 0.000 0.428 206 L N 4.971 126.251 121.223 0.095 0.000 2.397 206 L HA 0.460 4.800 4.340 0.000 0.000 0.263 206 L C -0.015 176.917 176.870 0.103 0.000 1.136 206 L CA 0.115 55.020 54.840 0.109 0.000 1.019 206 L CB -0.267 41.822 42.059 0.051 0.000 1.352 206 L HN 0.491 nan 8.230 nan 0.000 0.420 207 V N 2.560 122.572 119.914 0.163 0.000 3.923 207 V HA 0.801 4.921 4.120 0.000 0.000 0.264 207 V C 0.896 177.064 176.094 0.123 0.000 0.897 207 V CA 0.047 62.402 62.300 0.092 0.000 0.882 207 V CB 0.220 32.033 31.823 -0.017 0.000 1.206 207 V HN 0.916 nan 8.190 nan 0.000 0.396 208 G N -0.668 108.195 108.800 0.107 0.000 2.760 208 G HA2 0.113 4.074 3.960 0.000 0.000 0.540 208 G HA3 0.113 4.074 3.960 0.000 0.000 0.540 208 G C -1.171 173.748 174.900 0.032 0.000 1.476 208 G CA -0.593 44.555 45.100 0.080 0.000 0.949 208 G HN 0.478 nan 8.290 nan 0.000 0.633 209 I N 1.240 121.825 120.570 0.024 0.000 4.088 209 I HA 0.569 4.739 4.170 0.000 0.000 0.239 209 I C 2.096 178.192 176.117 -0.035 0.000 1.479 209 I CA 0.046 61.341 61.300 -0.009 0.000 0.897 209 I CB 0.441 38.442 38.000 0.000 0.000 1.709 209 I HN 1.427 nan 8.210 nan 0.000 0.750 210 G N 0.882 109.647 108.800 -0.058 0.000 2.327 210 G HA2 -0.218 3.742 3.960 0.000 0.000 0.297 210 G HA3 -0.218 3.742 3.960 0.000 0.000 0.297 210 G C 0.036 174.859 174.900 -0.127 0.000 0.994 210 G CA 0.993 46.038 45.100 -0.091 0.000 0.735 210 G HN 0.648 nan 8.290 nan 0.000 0.518 211 V N -4.717 115.124 119.914 -0.122 0.000 3.078 211 V HA 0.776 4.896 4.120 0.000 0.000 0.311 211 V C 0.103 176.123 176.094 -0.124 0.000 1.138 211 V CA -1.649 60.576 62.300 -0.125 0.000 1.007 211 V CB 1.851 33.624 31.823 -0.083 0.000 1.045 211 V HN 0.282 nan 8.190 nan 0.000 0.432 212 K N 0.262 120.592 120.400 -0.117 0.000 2.298 212 K HA 0.221 4.541 4.320 0.000 0.000 0.280 212 K C 0.993 177.579 176.600 -0.023 0.000 1.032 212 K CA -0.116 56.128 56.287 -0.073 0.000 0.958 212 K CB 0.537 32.998 32.500 -0.065 0.000 0.978 212 K HN 0.970 nan 8.250 nan 0.000 0.472 213 H N 2.266 121.295 119.070 -0.069 0.000 2.390 213 H HA -0.171 4.385 4.556 0.000 0.000 0.298 213 H C 1.631 176.933 175.328 -0.043 0.000 1.106 213 H CA 2.639 58.656 56.048 -0.052 0.000 1.297 213 H CB 0.176 29.912 29.762 -0.042 0.000 1.375 213 H HN 0.769 nan 8.280 nan 0.000 0.509 214 S N -0.006 115.669 115.700 -0.042 0.000 2.365 214 S HA -0.227 4.243 4.470 0.000 0.000 0.225 214 S C 1.770 176.288 174.600 -0.137 0.000 1.039 214 S CA 1.497 59.649 58.200 -0.080 0.000 1.033 214 S CB -0.294 62.893 63.200 -0.021 0.000 0.887 214 S HN 0.514 nan 8.310 nan 0.000 0.447 215 D N 1.867 122.193 120.400 -0.124 0.000 2.075 215 D HA -0.030 4.610 4.640 0.000 0.000 0.196 215 D C 1.952 178.146 176.300 -0.178 0.000 0.985 215 D CA 1.004 54.924 54.000 -0.134 0.000 0.834 215 D CB -0.753 39.981 40.800 -0.111 0.000 0.987 215 D HN 0.329 nan 8.370 nan 0.000 0.452 216 L N 1.118 122.230 121.223 -0.186 0.000 2.456 216 L HA -0.190 4.151 4.340 0.000 0.000 0.225 216 L C 1.895 178.626 176.870 -0.232 0.000 1.142 216 L CA 1.552 56.280 54.840 -0.187 0.000 0.796 216 L CB -0.326 41.642 42.059 -0.151 0.000 0.920 216 L HN -0.050 nan 8.230 nan 0.000 0.446 217 K N -1.186 119.037 120.400 -0.295 0.000 2.056 217 K HA -0.161 4.159 4.320 0.000 0.000 0.205 217 K C 2.101 178.616 176.600 -0.142 0.000 1.035 217 K CA 0.946 57.080 56.287 -0.255 0.000 0.955 217 K CB -0.269 32.048 32.500 -0.305 0.000 0.769 217 K HN 0.406 nan 8.250 nan 0.000 0.447 218 Q N 0.724 120.448 119.800 -0.128 0.000 2.197 218 Q HA -0.200 4.140 4.340 0.000 0.000 0.211 218 Q C 1.811 177.745 176.000 -0.109 0.000 0.993 218 Q CA 2.183 57.937 55.803 -0.081 0.000 0.883 218 Q CB -0.078 28.612 28.738 -0.080 0.000 0.916 218 Q HN 0.233 nan 8.270 nan 0.000 0.418 219 V N 0.872 120.646 119.914 -0.233 0.000 2.216 219 V HA -0.312 3.808 4.120 0.000 0.000 0.243 219 V C 2.420 178.438 176.094 -0.127 0.000 1.044 219 V CA 1.934 63.994 62.300 -0.401 0.000 0.995 219 V CB -1.485 30.114 31.823 -0.373 0.000 0.633 219 V HN 0.600 nan 8.190 nan 0.000 0.446 220 A N -0.515 122.258 122.820 -0.078 0.000 1.954 220 A HA -0.349 3.971 4.320 0.000 0.000 0.222 220 A C 1.972 179.591 177.584 0.058 0.000 1.199 220 A CA 2.575 54.611 52.037 -0.002 0.000 0.657 220 A CB -0.668 18.318 19.000 -0.023 0.000 0.823 220 A HN 0.727 nan 8.150 nan 0.000 0.463 221 E N -1.331 118.903 120.200 0.056 0.000 1.964 221 E HA -0.225 4.126 4.350 0.000 0.000 0.203 221 E C 2.041 178.727 176.600 0.142 0.000 0.952 221 E CA 0.983 57.432 56.400 0.082 0.000 0.892 221 E CB -0.333 29.403 29.700 0.060 0.000 0.831 221 E HN 0.693 nan 8.360 nan 0.000 0.548 222 Q N -0.486 119.434 119.800 0.199 0.000 2.576 222 Q HA -0.169 4.171 4.340 0.000 0.000 0.218 222 Q C 0.939 177.008 176.000 0.115 0.000 0.983 222 Q CA 0.911 56.811 55.803 0.162 0.000 0.920 222 Q CB 0.088 28.920 28.738 0.157 0.000 0.973 222 Q HN 0.208 nan 8.270 nan 0.000 0.528 223 F N -1.357 118.581 119.950 -0.021 0.000 2.532 223 F HA 0.156 4.683 4.527 0.000 0.000 0.278 223 F C 0.856 176.645 175.800 -0.019 0.000 0.975 223 F CA -0.092 57.895 58.000 -0.023 0.000 1.292 223 F CB 0.185 39.168 39.000 -0.028 0.000 1.112 223 F HN -0.114 nan 8.300 nan 0.000 0.703 224 L N 3.446 124.781 121.223 0.187 0.000 2.919 224 L HA 0.041 4.381 4.340 0.000 0.000 0.242 224 L C 1.395 178.300 176.870 0.058 0.000 1.366 224 L CA -0.160 54.737 54.840 0.095 0.000 1.212 224 L CB -0.955 41.147 42.059 0.073 0.000 1.604 224 L HN 0.320 nan 8.230 nan 0.000 0.433 225 N N 1.009 119.732 118.700 0.039 0.000 2.192 225 N HA -0.210 4.530 4.740 0.000 0.000 0.188 225 N C 0.898 176.417 175.510 0.015 0.000 1.013 225 N CA 0.584 53.644 53.050 0.017 0.000 0.863 225 N CB -0.103 38.378 38.487 -0.011 0.000 0.990 225 N HN 0.376 nan 8.380 nan 0.000 0.430 226 I N 2.741 123.321 120.570 0.017 0.000 3.221 226 I HA -0.264 3.906 4.170 0.000 0.000 0.337 226 I C 1.359 177.488 176.117 0.021 0.000 1.175 226 I CA 0.157 61.469 61.300 0.019 0.000 1.488 226 I CB 0.363 38.380 38.000 0.029 0.000 1.280 226 I HN 0.368 nan 8.210 nan 0.000 0.533 227 R N 5.780 126.291 120.500 0.019 0.000 2.924 227 R HA 0.035 4.375 4.340 0.000 0.000 0.272 227 R C 0.084 176.398 176.300 0.023 0.000 1.012 227 R CA 0.308 56.419 56.100 0.018 0.000 1.171 227 R CB -0.363 29.947 30.300 0.017 0.000 1.086 227 R HN 0.697 nan 8.270 nan 0.000 0.489 228 S N -0.989 114.723 115.700 0.020 0.000 2.589 228 S HA 0.758 5.228 4.470 0.000 0.000 0.272 228 S C 0.303 174.915 174.600 0.020 0.000 1.096 228 S CA -0.133 58.079 58.200 0.021 0.000 0.985 228 S CB 0.251 63.463 63.200 0.019 0.000 1.278 228 S HN 1.490 nan 8.310 nan 0.000 0.528 229 G N -0.659 108.152 108.800 0.020 0.000 2.785 229 G HA2 0.371 4.331 3.960 0.000 0.000 0.686 229 G HA3 0.371 4.331 3.960 0.000 0.000 0.686 229 G C 0.260 175.172 174.900 0.021 0.000 1.155 229 G CA -0.278 44.834 45.100 0.019 0.000 0.760 229 G HN 1.670 nan 8.290 nan 0.000 0.624 230 A N 1.644 124.478 122.820 0.024 0.000 2.265 230 A HA 0.612 4.932 4.320 0.000 0.000 0.213 230 A C 2.494 180.095 177.584 0.027 0.000 1.255 230 A CA 1.673 53.728 52.037 0.029 0.000 0.862 230 A CB -0.975 18.048 19.000 0.038 0.000 0.852 230 A HN 2.946 nan 8.150 nan 0.000 0.484 231 G N -0.378 108.433 108.800 0.019 0.000 2.564 231 G HA2 -0.294 3.666 3.960 0.000 0.000 0.309 231 G HA3 -0.294 3.666 3.960 0.000 0.000 0.309 231 G C 0.390 175.304 174.900 0.024 0.000 1.320 231 G CA 0.329 45.435 45.100 0.012 0.000 0.941 231 G HN 0.751 nan 8.290 nan 0.000 0.543 232 T N 0.712 115.278 114.554 0.020 0.000 2.900 232 T HA 0.464 4.814 4.350 0.000 0.000 0.307 232 T C 0.653 175.418 174.700 0.108 0.000 1.065 232 T CA 0.639 62.770 62.100 0.052 0.000 1.105 232 T CB 0.810 69.706 68.868 0.047 0.000 0.979 232 T HN 0.749 nan 8.240 nan 0.000 0.544 233 S N 1.718 117.477 115.700 0.098 0.000 2.508 233 S HA 0.375 4.845 4.470 0.000 0.000 0.284 233 S C 0.259 174.908 174.600 0.081 0.000 1.192 233 S CA -0.731 57.531 58.200 0.103 0.000 1.070 233 S CB 1.424 64.659 63.200 0.057 0.000 1.004 233 S HN 0.715 nan 8.310 nan 0.000 0.493 234 S N 2.675 118.391 115.700 0.027 0.000 2.510 234 S HA 0.404 4.874 4.470 0.000 0.000 0.279 234 S C 0.462 174.990 174.600 -0.121 0.000 1.284 234 S CA -0.867 57.199 58.200 -0.224 0.000 1.059 234 S CB -0.020 62.805 63.200 -0.624 0.000 0.901 234 S HN 0.869 nan 8.310 nan 0.000 0.491 235 A N 6.142 128.905 122.820 -0.096 0.000 2.561 235 A HA 0.158 4.478 4.320 0.000 0.000 0.251 235 A C 0.569 178.131 177.584 -0.038 0.000 1.062 235 A CA 0.127 52.140 52.037 -0.041 0.000 0.761 235 A CB -0.188 18.799 19.000 -0.021 0.000 0.986 235 A HN 0.893 nan 8.150 nan 0.000 0.510 236 K N 1.653 122.047 120.400 -0.010 0.000 2.530 236 K HA 0.098 4.418 4.320 0.000 0.000 0.280 236 K C 0.601 177.219 176.600 0.030 0.000 1.004 236 K CA 0.654 56.946 56.287 0.008 0.000 1.071 236 K CB 0.238 32.748 32.500 0.017 0.000 0.876 236 K HN 0.783 nan 8.250 nan 0.000 0.487 237 A N 3.850 126.705 122.820 0.057 0.000 2.444 237 A HA 0.111 4.431 4.320 0.000 0.000 0.273 237 A C 0.072 177.696 177.584 0.068 0.000 1.136 237 A CA -0.082 52.029 52.037 0.123 0.000 0.799 237 A CB 0.018 19.159 19.000 0.235 0.000 1.081 237 A HN 0.627 nan 8.150 nan 0.000 0.509 238 T N 2.153 116.742 114.554 0.059 0.000 2.928 238 T HA 0.406 4.756 4.350 0.000 0.000 0.284 238 T C -0.477 174.198 174.700 -0.042 0.000 1.008 238 T CA 0.081 62.198 62.100 0.029 0.000 1.057 238 T CB 0.729 69.625 68.868 0.048 0.000 1.018 238 T HN 0.498 nan 8.240 nan 0.000 0.493 239 Y N 1.057 121.276 120.300 -0.135 0.000 2.334 239 Y HA 0.373 4.923 4.550 0.000 0.000 0.328 239 Y C 0.006 175.939 175.900 0.055 0.000 1.130 239 Y CA -0.641 57.352 58.100 -0.179 0.000 1.163 239 Y CB 0.907 39.258 38.460 -0.181 0.000 1.207 239 Y HN 0.829 nan 8.280 nan 0.000 0.471 240 W N 3.887 125.142 121.300 -0.075 0.000 3.096 240 W HA 0.346 5.006 4.660 0.000 0.000 0.271 240 W C 0.719 177.378 176.519 0.234 0.000 0.983 240 W CA 1.185 58.572 57.345 0.070 0.000 1.978 240 W CB -0.283 29.170 29.460 -0.013 0.000 1.175 240 W HN 0.774 nan 8.180 nan 0.000 0.559 241 G N 1.370 110.149 108.800 -0.035 0.000 2.526 241 G HA2 0.143 4.103 3.960 0.000 0.000 0.225 241 G HA3 0.143 4.103 3.960 0.000 0.000 0.225 241 G C 0.084 174.572 174.900 -0.687 0.000 1.120 241 G CA -0.023 45.055 45.100 -0.037 0.000 0.904 241 G HN 0.700 nan 8.290 nan 0.000 0.498 242 G N -0.908 107.118 108.800 -1.291 0.000 2.531 242 G HA2 0.758 4.718 3.960 0.000 0.000 0.313 242 G HA3 0.758 4.718 3.960 0.000 0.000 0.313 242 G C -0.367 174.103 174.900 -0.717 0.000 1.238 242 G CA 0.097 44.211 45.100 -1.644 0.000 0.994 242 G HN 0.726 nan 8.290 nan 0.000 0.493 243 E N -0.499 119.400 120.200 -0.500 0.000 2.302 243 E HA 0.422 4.772 4.350 0.000 0.000 0.263 243 E C -1.356 175.175 176.600 -0.113 0.000 0.897 243 E CA -0.522 55.744 56.400 -0.224 0.000 0.809 243 E CB 1.329 30.956 29.700 -0.121 0.000 1.270 243 E HN 0.337 nan 8.360 nan 0.000 0.410 244 I N 3.731 124.252 120.570 -0.082 0.000 2.441 244 I HA 0.519 4.689 4.170 0.000 0.000 0.295 244 I C -0.200 175.895 176.117 -0.037 0.000 0.994 244 I CA -0.849 60.444 61.300 -0.012 0.000 1.144 244 I CB 1.834 39.853 38.000 0.032 0.000 1.314 244 I HN 0.404 nan 8.210 nan 0.000 0.445 245 R N 3.966 124.452 120.500 -0.023 0.000 2.532 245 R HA 0.330 4.670 4.340 0.000 0.000 0.297 245 R C -0.990 175.303 176.300 -0.012 0.000 0.984 245 R CA -0.723 55.347 56.100 -0.050 0.000 0.884 245 R CB 2.287 32.514 30.300 -0.121 0.000 1.182 245 R HN 0.535 nan 8.270 nan 0.000 0.442 246 E N 3.116 123.313 120.200 -0.005 0.000 2.173 246 E HA 0.062 4.412 4.350 0.000 0.000 0.249 246 E C -0.998 175.604 176.600 0.003 0.000 0.923 246 E CA -0.712 55.696 56.400 0.013 0.000 0.754 246 E CB 0.950 30.669 29.700 0.033 0.000 1.177 246 E HN 0.300 nan 8.360 nan 0.000 0.430 247 Q N 3.403 123.200 119.800 -0.005 0.000 2.297 247 Q HA 0.053 4.393 4.340 0.000 0.000 0.267 247 Q C -0.464 175.519 176.000 -0.028 0.000 1.006 247 Q CA 0.739 56.534 55.803 -0.014 0.000 0.896 247 Q CB 0.345 29.078 28.738 -0.008 0.000 1.186 247 Q HN 0.735 nan 8.270 nan 0.000 0.392 248 N N 2.061 120.727 118.700 -0.057 0.000 2.261 248 N HA 0.177 4.917 4.740 0.000 0.000 0.241 248 N C -0.067 175.295 175.510 -0.248 0.000 1.374 248 N CA -0.246 52.722 53.050 -0.136 0.000 0.802 248 N CB 0.413 38.812 38.487 -0.147 0.000 1.339 248 N HN 0.732 nan 8.380 nan 0.000 0.498 249 G N 1.555 110.273 108.800 -0.137 0.000 2.372 249 G HA2 -0.268 3.693 3.960 0.000 0.000 0.290 249 G HA3 -0.268 3.693 3.960 0.000 0.000 0.290 249 G C -0.895 173.920 174.900 -0.142 0.000 0.965 249 G CA 0.364 45.396 45.100 -0.113 0.000 1.263 249 G HN 0.622 nan 8.290 nan 0.000 0.498 250 H N -0.216 118.860 119.070 0.009 0.000 2.569 250 H HA 0.483 5.039 4.556 0.000 0.000 0.357 250 H C 1.733 177.072 175.328 0.019 0.000 1.153 250 H CA -0.443 55.612 56.048 0.012 0.000 1.193 250 H CB 1.884 31.650 29.762 0.008 0.000 1.602 250 H HN 0.310 nan 8.280 nan 0.000 0.523 251 S N 2.156 117.967 115.700 0.185 0.000 2.400 251 S HA -0.050 4.420 4.470 0.000 0.000 0.232 251 S C 0.996 175.651 174.600 0.093 0.000 1.025 251 S CA 0.731 58.991 58.200 0.099 0.000 0.993 251 S CB -0.037 63.206 63.200 0.071 0.000 0.808 251 S HN 0.348 nan 8.310 nan 0.000 0.478 252 L N 0.911 122.198 121.223 0.106 0.000 2.358 252 L HA 0.613 4.953 4.340 0.000 0.000 0.268 252 L C -0.832 176.134 176.870 0.160 0.000 1.032 252 L CA -0.942 53.970 54.840 0.120 0.000 0.805 252 L CB 1.796 43.931 42.059 0.128 0.000 1.253 252 L HN -0.012 nan 8.230 nan 0.000 0.452 253 V N 0.617 120.636 119.914 0.174 0.000 2.443 253 V HA 0.240 4.360 4.120 0.000 0.000 0.272 253 V C -0.254 175.983 176.094 0.237 0.000 1.002 253 V CA -0.559 61.844 62.300 0.171 0.000 0.840 253 V CB 0.633 32.513 31.823 0.096 0.000 1.042 253 V HN 0.620 nan 8.190 nan 0.000 0.446 254 H N 2.897 122.027 119.070 0.099 0.000 2.732 254 H HA 0.657 5.213 4.556 0.000 0.000 0.351 254 H C 0.229 175.685 175.328 0.214 0.000 1.090 254 H CA 0.208 56.379 56.048 0.205 0.000 1.431 254 H CB 1.660 31.587 29.762 0.275 0.000 1.447 254 H HN 0.744 nan 8.280 nan 0.000 0.582 255 A N 1.887 124.956 122.820 0.415 0.000 2.513 255 A HA 0.593 4.913 4.320 0.000 0.000 0.296 255 A C -1.351 176.356 177.584 0.204 0.000 1.052 255 A CA -0.325 51.832 52.037 0.201 0.000 0.714 255 A CB 1.297 20.391 19.000 0.155 0.000 1.279 255 A HN 0.753 nan 8.150 nan 0.000 0.397 256 A N 1.525 124.273 122.820 -0.119 0.000 2.356 256 A HA 0.758 5.078 4.320 0.000 0.000 0.310 256 A C -1.049 176.431 177.584 -0.173 0.000 1.075 256 A CA -0.518 51.379 52.037 -0.234 0.000 0.746 256 A CB 1.380 19.886 19.000 -0.822 0.000 1.221 256 A HN 1.474 nan 8.150 nan 0.000 0.443 257 V N 3.547 123.320 119.914 -0.233 0.000 2.483 257 V HA 0.664 4.784 4.120 0.000 0.000 0.297 257 V C 0.012 175.973 176.094 -0.221 0.000 1.027 257 V CA -0.282 61.852 62.300 -0.277 0.000 0.855 257 V CB 1.167 32.757 31.823 -0.388 0.000 0.995 257 V HN 1.268 nan 8.190 nan 0.000 0.424 258 V N 2.211 122.129 119.914 0.007 0.000 3.165 258 V HA 0.930 5.050 4.120 0.000 0.000 0.309 258 V C -0.475 175.787 176.094 0.280 0.000 1.267 258 V CA -0.519 61.910 62.300 0.215 0.000 1.067 258 V CB 2.423 34.369 31.823 0.205 0.000 1.082 258 V HN 0.701 nan 8.190 nan 0.000 0.451 259 T N -0.044 114.744 114.554 0.389 0.000 2.864 259 T HA 0.448 4.798 4.350 0.000 0.000 0.299 259 T C -0.812 174.067 174.700 0.299 0.000 1.166 259 T CA -0.489 61.802 62.100 0.318 0.000 1.007 259 T CB 1.824 70.841 68.868 0.249 0.000 1.219 259 T HN 1.076 nan 8.240 nan 0.000 0.506 260 E N 0.363 120.726 120.200 0.272 0.000 2.558 260 E HA 0.329 4.679 4.350 0.000 0.000 0.255 260 E C 0.523 177.119 176.600 -0.006 0.000 0.968 260 E CA 0.036 56.554 56.400 0.196 0.000 0.939 260 E CB 0.083 29.785 29.700 0.002 0.000 0.921 260 E HN 0.717 nan 8.360 nan 0.000 0.477 261 G N 2.862 111.576 108.800 -0.145 0.000 2.940 261 G HA2 0.639 4.599 3.960 0.000 0.000 0.164 261 G HA3 0.639 4.599 3.960 0.000 0.000 0.164 261 G C -0.575 174.046 174.900 -0.465 0.000 1.326 261 G CA -0.047 44.716 45.100 -0.562 0.000 1.020 261 G HN 0.724 nan 8.290 nan 0.000 0.586 262 A N -1.363 121.078 122.820 -0.630 0.000 2.257 262 A HA 0.845 5.165 4.320 0.000 0.000 0.290 262 A C 0.435 177.932 177.584 -0.144 0.000 1.201 262 A CA 0.475 52.361 52.037 -0.252 0.000 0.863 262 A CB 0.527 19.445 19.000 -0.136 0.000 1.256 262 A HN 1.730 nan 8.150 nan 0.000 0.506 263 A N -1.309 121.481 122.820 -0.050 0.000 2.392 263 A HA 0.677 4.997 4.320 0.000 0.000 0.283 263 A C -0.436 177.154 177.584 0.010 0.000 1.197 263 A CA -0.465 51.573 52.037 0.001 0.000 0.895 263 A CB 0.314 19.336 19.000 0.037 0.000 1.400 263 A HN 1.113 nan 8.150 nan 0.000 0.461 264 V N 0.349 120.288 119.914 0.042 0.000 2.614 264 V HA 0.486 4.606 4.120 0.000 0.000 0.291 264 V C 1.349 177.462 176.094 0.031 0.000 1.049 264 V CA 0.796 63.120 62.300 0.040 0.000 1.038 264 V CB 0.302 32.166 31.823 0.067 0.000 0.980 264 V HN 2.040 nan 8.190 nan 0.000 0.481 265 G N 3.147 111.958 108.800 0.019 0.000 2.350 265 G HA2 -0.209 3.751 3.960 0.000 0.000 0.298 265 G HA3 -0.209 3.751 3.960 0.000 0.000 0.298 265 G C 0.103 175.011 174.900 0.014 0.000 1.037 265 G CA 0.634 45.741 45.100 0.012 0.000 1.074 265 G HN 1.061 nan 8.290 nan 0.000 0.511 266 S N -1.365 114.344 115.700 0.014 0.000 2.801 266 S HA 0.913 5.383 4.470 0.000 0.000 0.312 266 S C 1.583 176.193 174.600 0.018 0.000 1.112 266 S CA 0.536 58.746 58.200 0.018 0.000 0.943 266 S CB 1.536 64.749 63.200 0.021 0.000 1.269 266 S HN 1.533 nan 8.310 nan 0.000 0.558 267 A N 1.059 123.893 122.820 0.023 0.000 1.909 267 A HA 0.194 4.514 4.320 0.000 0.000 0.215 267 A C 1.544 179.148 177.584 0.033 0.000 1.392 267 A CA 0.921 52.970 52.037 0.019 0.000 0.599 267 A CB -1.405 17.605 19.000 0.016 0.000 1.029 267 A HN 0.901 nan 8.150 nan 0.000 0.480 268 E N 0.344 120.580 120.200 0.061 0.000 2.393 268 E HA -0.156 4.194 4.350 0.000 0.000 0.201 268 E C 2.024 178.736 176.600 0.186 0.000 1.025 268 E CA 0.554 57.012 56.400 0.096 0.000 0.856 268 E CB -0.422 29.389 29.700 0.186 0.000 0.771 268 E HN 0.557 nan 8.360 nan 0.000 0.526 269 A N 2.720 125.623 122.820 0.138 0.000 1.893 269 A HA -0.334 3.986 4.320 0.000 0.000 0.222 269 A C 1.871 179.537 177.584 0.135 0.000 1.309 269 A CA 2.149 54.255 52.037 0.115 0.000 0.681 269 A CB -0.792 18.233 19.000 0.043 0.000 0.842 269 A HN 0.293 nan 8.150 nan 0.000 0.468 270 N N -0.054 118.687 118.700 0.069 0.000 2.453 270 N HA -0.040 4.700 4.740 0.000 0.000 0.183 270 N C 1.860 177.386 175.510 0.027 0.000 1.041 270 N CA 1.118 54.194 53.050 0.044 0.000 0.900 270 N CB -0.364 38.128 38.487 0.007 0.000 0.961 270 N HN 0.589 nan 8.380 nan 0.000 0.443 271 A N 1.335 124.145 122.820 -0.018 0.000 1.845 271 A HA -0.108 4.212 4.320 0.000 0.000 0.215 271 A C 1.890 179.333 177.584 -0.235 0.000 1.195 271 A CA 1.122 53.050 52.037 -0.181 0.000 0.616 271 A CB -0.926 17.858 19.000 -0.361 0.000 0.832 271 A HN 0.130 nan 8.150 nan 0.000 0.443 272 F N 0.898 120.723 119.950 -0.208 0.000 2.075 272 F HA -0.158 4.369 4.527 0.000 0.000 0.297 272 F C 2.857 178.654 175.800 -0.006 0.000 1.113 272 F CA 1.533 59.351 58.000 -0.304 0.000 1.218 272 F CB -0.932 37.744 39.000 -0.540 0.000 0.984 272 F HN 0.118 nan 8.300 nan 0.000 0.472 273 S N 0.159 115.989 115.700 0.216 0.000 2.389 273 S HA -0.204 4.266 4.470 0.000 0.000 0.231 273 S C 2.217 176.908 174.600 0.151 0.000 1.052 273 S CA 1.596 59.885 58.200 0.148 0.000 1.053 273 S CB -0.708 62.567 63.200 0.126 0.000 0.886 273 S HN 0.172 nan 8.310 nan 0.000 0.456 274 V N 1.291 121.287 119.914 0.136 0.000 2.379 274 V HA -0.021 4.099 4.120 0.000 0.000 0.243 274 V C 2.139 178.304 176.094 0.120 0.000 1.035 274 V CA 1.277 63.666 62.300 0.150 0.000 1.035 274 V CB -0.634 31.229 31.823 0.067 0.000 0.673 274 V HN 0.410 nan 8.190 nan 0.000 0.457 275 L N 0.678 121.932 121.223 0.051 0.000 2.129 275 L HA -0.233 4.107 4.340 0.000 0.000 0.212 275 L C 2.407 179.395 176.870 0.198 0.000 1.087 275 L CA 2.409 57.289 54.840 0.067 0.000 0.757 275 L CB -0.910 41.108 42.059 -0.069 0.000 0.896 275 L HN 0.535 nan 8.230 nan 0.000 0.434 276 Q N -1.290 118.656 119.800 0.244 0.000 1.975 276 Q HA -0.276 4.064 4.340 0.000 0.000 0.205 276 Q C 2.189 178.201 176.000 0.021 0.000 0.990 276 Q CA 2.054 57.940 55.803 0.138 0.000 0.845 276 Q CB -0.450 28.308 28.738 0.034 0.000 0.913 276 Q HN 0.631 nan 8.270 nan 0.000 0.420 277 H N -0.335 118.803 119.070 0.113 0.000 2.390 277 H HA -0.115 4.441 4.556 0.000 0.000 0.298 277 H C 2.290 177.660 175.328 0.070 0.000 1.106 277 H CA 1.689 57.785 56.048 0.080 0.000 1.297 277 H CB -0.232 29.569 29.762 0.065 0.000 1.375 277 H HN 0.207 nan 8.280 nan 0.000 0.509 278 V N 0.989 121.011 119.914 0.181 0.000 2.490 278 V HA -0.215 3.905 4.120 0.000 0.000 0.250 278 V C 2.678 178.834 176.094 0.104 0.000 1.061 278 V CA 1.310 63.681 62.300 0.118 0.000 1.064 278 V CB -0.520 31.355 31.823 0.086 0.000 0.670 278 V HN 0.232 nan 8.190 nan 0.000 0.461 279 L N -0.162 121.126 121.223 0.107 0.000 2.270 279 L HA 0.372 4.712 4.340 0.000 0.000 0.210 279 L C 1.107 178.035 176.870 0.097 0.000 1.104 279 L CA 0.913 55.809 54.840 0.093 0.000 0.804 279 L CB -0.221 41.888 42.059 0.083 0.000 0.937 279 L HN 0.536 nan 8.230 nan 0.000 0.450 280 G N 0.388 109.251 108.800 0.105 0.000 3.445 280 G HA2 0.166 4.126 3.960 0.000 0.000 0.686 280 G HA3 0.166 4.126 3.960 0.000 0.000 0.686 280 G C -0.597 174.361 174.900 0.097 0.000 1.113 280 G CA -0.481 44.693 45.100 0.124 0.000 0.974 280 G HN 0.373 nan 8.290 nan 0.000 0.492 281 A N 1.712 124.586 122.820 0.089 0.000 2.569 281 A HA 1.133 5.454 4.320 0.000 0.000 0.282 281 A C 0.861 178.496 177.584 0.085 0.000 1.165 281 A CA 0.822 52.889 52.037 0.049 0.000 0.747 281 A CB 0.971 19.944 19.000 -0.044 0.000 1.215 281 A HN 2.963 nan 8.150 nan 0.000 0.431 282 G N 3.035 111.887 108.800 0.086 0.000 2.785 282 G HA2 0.157 4.117 3.960 0.000 0.000 0.686 282 G HA3 0.157 4.117 3.960 0.000 0.000 0.686 282 G C -2.683 172.270 174.900 0.088 0.000 1.155 282 G CA -0.327 44.821 45.100 0.081 0.000 0.760 282 G HN 0.895 nan 8.290 nan 0.000 0.624 283 P HA 0.712 nan 4.420 nan 0.000 0.287 283 P C 0.641 177.955 177.300 0.022 0.000 1.292 283 P CA -0.918 62.206 63.100 0.039 0.000 0.879 283 P CB 1.423 33.139 31.700 0.028 0.000 1.214 284 L N -0.749 120.475 121.223 0.002 0.000 3.086 284 L HA 0.463 4.803 4.340 0.000 0.000 0.274 284 L C 0.571 177.432 176.870 -0.015 0.000 1.184 284 L CA 0.013 54.852 54.840 -0.001 0.000 1.002 284 L CB 0.201 42.260 42.059 -0.000 0.000 1.383 284 L HN 0.156 nan 8.230 nan 0.000 0.582 285 I N 1.654 122.207 120.570 -0.028 0.000 2.420 285 I HA 0.205 4.375 4.170 0.000 0.000 0.282 285 I C 0.116 176.210 176.117 -0.037 0.000 1.019 285 I CA -0.472 60.806 61.300 -0.037 0.000 1.130 285 I CB 1.755 39.723 38.000 -0.053 0.000 1.262 285 I HN 0.064 nan 8.210 nan 0.000 0.454 286 K N 7.224 127.607 120.400 -0.027 0.000 2.437 286 K HA 0.029 4.349 4.320 0.000 0.000 0.277 286 K C 0.259 176.839 176.600 -0.032 0.000 1.073 286 K CA 0.458 56.730 56.287 -0.025 0.000 1.105 286 K CB 0.141 32.630 32.500 -0.018 0.000 0.881 286 K HN 0.560 nan 8.250 nan 0.000 0.475 287 R N 0.982 121.461 120.500 -0.036 0.000 3.656 287 R HA -0.181 4.159 4.340 0.000 0.000 0.297 287 R C 0.341 176.607 176.300 -0.057 0.000 1.166 287 R CA 0.524 56.599 56.100 -0.041 0.000 0.799 287 R CB -2.104 28.176 30.300 -0.033 0.000 1.285 287 R HN 0.872 nan 8.270 nan 0.000 0.477 288 G N -0.586 108.169 108.800 -0.076 0.000 3.122 288 G HA2 0.606 4.566 3.960 0.000 0.000 0.180 288 G HA3 0.606 4.566 3.960 0.000 0.000 0.180 288 G C -0.844 173.943 174.900 -0.189 0.000 1.279 288 G CA 0.202 45.237 45.100 -0.108 0.000 0.987 288 G HN 0.104 nan 8.290 nan 0.000 0.589 289 S N -1.646 113.909 115.700 -0.241 0.000 2.600 289 S HA 0.610 5.080 4.470 0.000 0.000 0.300 289 S C -0.613 173.746 174.600 -0.401 0.000 1.087 289 S CA -0.473 57.470 58.200 -0.428 0.000 0.965 289 S CB 1.705 64.729 63.200 -0.294 0.000 1.089 289 S HN 0.429 nan 8.310 nan 0.000 0.496 290 S N 2.727 118.080 115.700 -0.580 0.000 2.567 290 S HA 0.216 4.686 4.470 0.000 0.000 0.262 290 S C 1.086 175.579 174.600 -0.178 0.000 1.237 290 S CA -0.657 57.367 58.200 -0.295 0.000 1.093 290 S CB 0.613 63.689 63.200 -0.208 0.000 1.095 290 S HN 0.573 nan 8.310 nan 0.000 0.489 291 V N 2.350 122.191 119.914 -0.123 0.000 2.626 291 V HA -0.131 3.989 4.120 0.000 0.000 0.252 291 V C 2.343 178.421 176.094 -0.027 0.000 1.067 291 V CA 1.801 64.062 62.300 -0.066 0.000 1.081 291 V CB -0.963 30.828 31.823 -0.054 0.000 0.686 291 V HN 0.657 nan 8.190 nan 0.000 0.468 292 T N -0.715 113.826 114.554 -0.023 0.000 2.857 292 T HA -0.086 4.264 4.350 0.000 0.000 0.266 292 T C 1.206 175.926 174.700 0.033 0.000 1.048 292 T CA 1.259 63.362 62.100 0.006 0.000 1.139 292 T CB -0.115 68.759 68.868 0.009 0.000 0.874 292 T HN 0.451 nan 8.240 nan 0.000 0.455 293 S N 1.068 116.791 115.700 0.039 0.000 2.455 293 S HA 0.151 4.621 4.470 0.000 0.000 0.278 293 S C 1.151 175.810 174.600 0.098 0.000 1.216 293 S CA -0.502 57.751 58.200 0.089 0.000 1.055 293 S CB 0.429 63.712 63.200 0.138 0.000 0.939 293 S HN 0.279 nan 8.310 nan 0.000 0.494 294 K N 3.590 124.045 120.400 0.090 0.000 2.031 294 K HA -0.056 4.264 4.320 0.000 0.000 0.205 294 K C 1.846 178.505 176.600 0.098 0.000 1.049 294 K CA 0.856 57.191 56.287 0.080 0.000 0.939 294 K CB -0.326 32.212 32.500 0.064 0.000 0.717 294 K HN 0.560 nan 8.250 nan 0.000 0.438 295 L N 0.999 122.282 121.223 0.099 0.000 1.963 295 L HA -0.276 4.064 4.340 0.000 0.000 0.220 295 L C 2.194 179.139 176.870 0.126 0.000 1.076 295 L CA 1.868 56.752 54.840 0.074 0.000 0.772 295 L CB -0.975 41.117 42.059 0.054 0.000 0.892 295 L HN 0.148 nan 8.230 nan 0.000 0.435 296 Y N 0.312 120.650 120.300 0.063 0.000 2.002 296 Y HA -0.387 4.163 4.550 0.000 0.000 0.268 296 Y C 2.778 178.766 175.900 0.146 0.000 1.177 296 Y CA 2.424 60.613 58.100 0.148 0.000 1.111 296 Y CB -0.792 37.721 38.460 0.090 0.000 0.952 296 Y HN 0.384 nan 8.280 nan 0.000 0.491 297 Q N -0.445 119.557 119.800 0.338 0.000 2.012 297 Q HA -0.239 4.101 4.340 0.000 0.000 0.211 297 Q C 2.564 178.643 176.000 0.131 0.000 1.009 297 Q CA 1.873 57.788 55.803 0.185 0.000 0.866 297 Q CB -1.480 27.311 28.738 0.088 0.000 0.945 297 Q HN 0.666 nan 8.270 nan 0.000 0.414 298 G N 0.322 109.169 108.800 0.080 0.000 2.469 298 G HA2 -0.230 3.730 3.960 0.000 0.000 0.219 298 G HA3 -0.230 3.730 3.960 0.000 0.000 0.219 298 G C 1.652 176.531 174.900 -0.035 0.000 1.150 298 G CA 1.353 46.465 45.100 0.020 0.000 0.763 298 G HN 0.291 nan 8.290 nan 0.000 0.561 299 V N 1.529 121.402 119.914 -0.069 0.000 2.332 299 V HA -0.158 3.962 4.120 0.000 0.000 0.248 299 V C 3.322 179.230 176.094 -0.310 0.000 1.055 299 V CA 2.024 64.154 62.300 -0.285 0.000 1.038 299 V CB -0.955 30.576 31.823 -0.487 0.000 0.651 299 V HN 0.498 nan 8.190 nan 0.000 0.450 300 A N -0.111 122.700 122.820 -0.015 0.000 1.933 300 A HA -0.239 4.081 4.320 0.000 0.000 0.218 300 A C 2.248 179.840 177.584 0.013 0.000 1.175 300 A CA 1.889 53.998 52.037 0.120 0.000 0.628 300 A CB -0.443 18.748 19.000 0.318 0.000 0.814 300 A HN 0.575 nan 8.150 nan 0.000 0.444 301 K N -0.488 119.911 120.400 -0.002 0.000 2.362 301 K HA 0.043 4.363 4.320 0.000 0.000 0.200 301 K C 1.951 178.523 176.600 -0.048 0.000 1.046 301 K CA 0.869 57.147 56.287 -0.015 0.000 0.952 301 K CB -0.153 32.344 32.500 -0.006 0.000 0.753 301 K HN 0.484 nan 8.250 nan 0.000 0.466 302 A N 0.593 123.357 122.820 -0.093 0.000 1.920 302 A HA 0.019 4.339 4.320 0.000 0.000 0.209 302 A C 1.380 178.882 177.584 -0.138 0.000 1.229 302 A CA 0.514 52.488 52.037 -0.106 0.000 0.671 302 A CB -0.015 18.912 19.000 -0.122 0.000 0.886 302 A HN 0.196 nan 8.150 nan 0.000 0.461 303 T N -1.208 113.216 114.554 -0.217 0.000 2.849 303 T HA 0.411 4.761 4.350 0.000 0.000 0.284 303 T C 1.090 175.660 174.700 -0.215 0.000 1.004 303 T CA 0.598 62.533 62.100 -0.274 0.000 1.021 303 T CB 1.034 69.663 68.868 -0.399 0.000 1.013 303 T HN 0.271 nan 8.240 nan 0.000 0.527 304 T N 1.991 116.347 114.554 -0.330 0.000 3.111 304 T HA 0.191 4.541 4.350 0.000 0.000 0.236 304 T C 0.461 175.085 174.700 -0.127 0.000 0.984 304 T CA -0.107 61.868 62.100 -0.208 0.000 1.195 304 T CB 0.056 68.789 68.868 -0.225 0.000 0.929 304 T HN 0.484 nan 8.240 nan 0.000 0.431 305 Q N 1.676 121.351 119.800 -0.210 0.000 2.312 305 Q HA 0.364 4.704 4.340 0.000 0.000 0.236 305 Q C -2.362 173.699 176.000 0.101 0.000 0.965 305 Q CA -2.077 53.716 55.803 -0.018 0.000 0.894 305 Q CB -0.333 28.447 28.738 0.070 0.000 1.225 305 Q HN 0.163 nan 8.270 nan 0.000 0.478 306 P HA -0.045 nan 4.420 nan 0.000 0.272 306 P C -0.721 176.703 177.300 0.207 0.000 1.225 306 P CA 0.512 63.672 63.100 0.099 0.000 0.800 306 P CB 0.276 31.983 31.700 0.013 0.000 0.894 307 F N -2.686 117.215 119.950 -0.081 0.000 3.593 307 F HA 0.554 5.081 4.527 0.000 0.000 0.323 307 F C -2.366 173.282 175.800 -0.253 0.000 1.006 307 F CA -1.036 56.873 58.000 -0.153 0.000 0.812 307 F CB 0.701 39.600 39.000 -0.169 0.000 1.650 307 F HN 0.273 nan 8.300 nan 0.000 0.449 308 D N 0.754 120.997 120.400 -0.261 0.000 2.871 308 D HA 0.675 5.315 4.640 0.000 0.000 0.209 308 D C -1.727 174.436 176.300 -0.229 0.000 1.292 308 D CA 0.140 53.823 54.000 -0.527 0.000 0.869 308 D CB 2.103 42.636 40.800 -0.445 0.000 1.663 308 D HN 1.162 nan 8.370 nan 0.000 0.557 309 A N 2.005 124.657 122.820 -0.281 0.000 2.449 309 A HA 0.860 5.180 4.320 0.000 0.000 0.302 309 A C -0.801 176.695 177.584 -0.147 0.000 1.048 309 A CA -0.451 51.474 52.037 -0.186 0.000 0.708 309 A CB 1.947 20.850 19.000 -0.162 0.000 1.274 309 A HN 0.401 nan 8.150 nan 0.000 0.410 310 S N -0.646 115.018 115.700 -0.061 0.000 2.794 310 S HA 0.811 5.281 4.470 0.000 0.000 0.299 310 S C -0.462 174.171 174.600 0.054 0.000 1.179 310 S CA 0.026 58.230 58.200 0.007 0.000 0.838 310 S CB 1.731 64.932 63.200 0.001 0.000 1.206 310 S HN 1.738 nan 8.310 nan 0.000 0.523 311 A N 1.323 124.152 122.820 0.014 0.000 2.260 311 A HA 0.654 4.974 4.320 0.000 0.000 0.312 311 A C -1.020 176.525 177.584 -0.065 0.000 1.321 311 A CA -0.212 51.769 52.037 -0.092 0.000 0.928 311 A CB -0.501 18.430 19.000 -0.115 0.000 1.158 311 A HN 0.558 nan 8.150 nan 0.000 0.542 312 F N 3.643 123.408 119.950 -0.308 0.000 2.404 312 F HA 0.522 5.049 4.527 0.000 0.000 0.358 312 F C -0.095 175.515 175.800 -0.317 0.000 1.120 312 F CA -0.843 57.021 58.000 -0.227 0.000 1.144 312 F CB 0.708 39.616 39.000 -0.153 0.000 1.133 312 F HN 0.577 nan 8.300 nan 0.000 0.495 313 N N 4.937 123.283 118.700 -0.590 0.000 2.430 313 N HA 0.550 5.290 4.740 0.000 0.000 0.290 313 N C -2.057 173.118 175.510 -0.557 0.000 1.063 313 N CA -0.431 52.349 53.050 -0.449 0.000 0.883 313 N CB 1.765 40.258 38.487 0.009 0.000 1.465 313 N HN 0.268 nan 8.380 nan 0.000 0.493 314 V N 2.984 122.510 119.914 -0.647 0.000 2.555 314 V HA 0.580 4.700 4.120 0.000 0.000 0.302 314 V C -0.691 175.104 176.094 -0.498 0.000 1.038 314 V CA -0.928 60.998 62.300 -0.623 0.000 0.887 314 V CB 1.825 33.150 31.823 -0.830 0.000 0.991 314 V HN 0.645 nan 8.190 nan 0.000 0.434 315 N N 3.538 121.999 118.700 -0.398 0.000 2.573 315 N HA 0.444 5.184 4.740 0.000 0.000 0.262 315 N C -1.195 174.267 175.510 -0.080 0.000 1.029 315 N CA -0.258 52.661 53.050 -0.219 0.000 0.882 315 N CB 1.382 39.809 38.487 -0.101 0.000 1.204 315 N HN 0.655 nan 8.380 nan 0.000 0.519 316 Y N 0.046 120.357 120.300 0.018 0.000 2.458 316 Y HA 0.098 4.648 4.550 0.000 0.000 0.322 316 Y C 2.124 178.054 175.900 0.050 0.000 1.259 316 Y CA -0.894 57.237 58.100 0.051 0.000 1.302 316 Y CB 1.214 39.724 38.460 0.083 0.000 1.314 316 Y HN 0.450 nan 8.280 nan 0.000 0.509 317 S N 0.260 116.107 115.700 0.246 0.000 2.369 317 S HA -0.278 4.192 4.470 0.000 0.000 0.225 317 S C 0.761 175.433 174.600 0.121 0.000 1.043 317 S CA 2.073 60.360 58.200 0.145 0.000 1.074 317 S CB -0.497 62.770 63.200 0.111 0.000 0.962 317 S HN 0.839 nan 8.310 nan 0.000 0.433 318 D N 0.101 120.580 120.400 0.130 0.000 2.670 318 D HA 0.585 5.225 4.640 0.000 0.000 0.255 318 D C 0.050 176.428 176.300 0.130 0.000 1.286 318 D CA -0.107 53.956 54.000 0.105 0.000 0.830 318 D CB 0.267 41.111 40.800 0.074 0.000 1.065 318 D HN 0.356 nan 8.370 nan 0.000 0.486 319 S N -2.092 113.708 115.700 0.167 0.000 2.653 319 S HA 0.627 5.097 4.470 0.000 0.000 0.264 319 S C -1.356 173.334 174.600 0.150 0.000 1.070 319 S CA -0.328 57.969 58.200 0.161 0.000 0.885 319 S CB 0.636 63.971 63.200 0.226 0.000 1.157 319 S HN 0.721 nan 8.310 nan 0.000 0.479 320 G N 0.013 108.859 108.800 0.076 0.000 2.608 320 G HA2 0.654 4.614 3.960 0.000 0.000 0.291 320 G HA3 0.654 4.614 3.960 0.000 0.000 0.291 320 G C -2.389 172.456 174.900 -0.091 0.000 1.425 320 G CA -0.520 44.515 45.100 -0.107 0.000 0.787 320 G HN 0.804 nan 8.290 nan 0.000 0.484 321 L N -0.346 120.734 121.223 -0.238 0.000 2.409 321 L HA 0.849 5.189 4.340 0.000 0.000 0.262 321 L C -1.413 175.353 176.870 -0.173 0.000 0.992 321 L CA -0.811 53.945 54.840 -0.139 0.000 0.817 321 L CB 2.727 44.695 42.059 -0.152 0.000 1.350 321 L HN 0.635 nan 8.230 nan 0.000 0.411 322 F N 1.196 121.034 119.950 -0.186 0.000 2.654 322 F HA 0.749 5.276 4.527 0.000 0.000 0.314 322 F C -0.271 175.515 175.800 -0.024 0.000 1.116 322 F CA 0.165 58.060 58.000 -0.175 0.000 1.017 322 F CB 1.946 40.795 39.000 -0.252 0.000 1.285 322 F HN 0.556 nan 8.300 nan 0.000 0.448 323 G N 3.188 111.556 108.800 -0.721 0.000 2.336 323 G HA2 0.353 4.313 3.960 0.000 0.000 0.286 323 G HA3 0.353 4.313 3.960 0.000 0.000 0.286 323 G C -1.789 172.828 174.900 -0.472 0.000 1.269 323 G CA -0.192 44.502 45.100 -0.678 0.000 0.873 323 G HN 0.959 nan 8.290 nan 0.000 0.494 324 F N -0.840 118.996 119.950 -0.190 0.000 2.377 324 F HA 0.911 5.438 4.527 0.000 0.000 0.335 324 F C -0.321 175.511 175.800 0.054 0.000 1.099 324 F CA -2.442 55.510 58.000 -0.081 0.000 1.072 324 F CB 0.993 39.954 39.000 -0.065 0.000 1.417 324 F HN 0.663 nan 8.300 nan 0.000 0.495 325 Y N 0.797 121.291 120.300 0.322 0.000 2.299 325 Y HA 0.370 4.920 4.550 0.000 0.000 0.318 325 Y C -0.829 175.065 175.900 -0.011 0.000 1.205 325 Y CA -0.725 57.434 58.100 0.098 0.000 1.106 325 Y CB 1.350 39.750 38.460 -0.101 0.000 1.246 325 Y HN 1.117 nan 8.280 nan 0.000 0.415 326 T N 3.314 118.024 114.554 0.261 0.000 2.889 326 T HA 0.841 5.191 4.350 0.000 0.000 0.278 326 T C -0.758 173.784 174.700 -0.264 0.000 0.995 326 T CA -0.677 61.367 62.100 -0.093 0.000 0.966 326 T CB 2.191 71.016 68.868 -0.072 0.000 1.237 326 T HN 0.500 nan 8.240 nan 0.000 0.591 327 I N 1.017 121.459 120.570 -0.213 0.000 2.731 327 I HA 0.437 4.607 4.170 0.000 0.000 0.286 327 I C -1.198 174.898 176.117 -0.036 0.000 1.421 327 I CA -0.673 60.485 61.300 -0.237 0.000 1.071 327 I CB 2.126 39.852 38.000 -0.455 0.000 1.375 327 I HN 1.063 nan 8.210 nan 0.000 0.425 328 S N 3.427 119.149 115.700 0.035 0.000 2.565 328 S HA 0.398 4.868 4.470 0.000 0.000 0.274 328 S C -1.176 173.484 174.600 0.099 0.000 1.144 328 S CA -1.174 57.078 58.200 0.087 0.000 0.849 328 S CB 1.764 65.003 63.200 0.064 0.000 1.103 328 S HN 0.594 nan 8.310 nan 0.000 0.455 329 Q N 0.917 120.796 119.800 0.133 0.000 2.310 329 Q HA 0.139 4.479 4.340 0.000 0.000 0.315 329 Q C 1.778 177.798 176.000 0.034 0.000 1.081 329 Q CA 0.505 56.369 55.803 0.101 0.000 0.981 329 Q CB 0.314 29.148 28.738 0.159 0.000 1.184 329 Q HN 0.974 nan 8.270 nan 0.000 0.389 330 A N 3.326 126.153 122.820 0.012 0.000 1.929 330 A HA -0.335 3.985 4.320 0.000 0.000 0.221 330 A C 2.007 179.551 177.584 -0.068 0.000 1.211 330 A CA 2.472 54.503 52.037 -0.010 0.000 0.657 330 A CB -0.840 18.157 19.000 -0.005 0.000 0.827 330 A HN 0.886 nan 8.150 nan 0.000 0.462 331 A N -2.559 120.154 122.820 -0.178 0.000 2.067 331 A HA -0.013 4.307 4.320 0.000 0.000 0.217 331 A C 1.751 179.151 177.584 -0.305 0.000 1.156 331 A CA 1.180 53.054 52.037 -0.272 0.000 0.683 331 A CB -0.538 18.234 19.000 -0.380 0.000 0.808 331 A HN 0.674 nan 8.150 nan 0.000 0.455 332 H N -0.926 118.141 119.070 -0.004 0.000 2.551 332 H HA 0.361 4.917 4.556 0.000 0.000 0.271 332 H C 2.222 177.523 175.328 -0.046 0.000 0.984 332 H CA 0.457 56.488 56.048 -0.029 0.000 1.164 332 H CB -0.253 29.489 29.762 -0.032 0.000 1.437 332 H HN 0.508 nan 8.280 nan 0.000 0.550 333 A N 1.255 124.099 122.820 0.041 0.000 1.884 333 A HA -0.185 4.135 4.320 0.000 0.000 0.219 333 A C 2.696 180.282 177.584 0.004 0.000 1.197 333 A CA 1.900 53.948 52.037 0.019 0.000 0.637 333 A CB -1.231 17.780 19.000 0.018 0.000 0.827 333 A HN 0.451 nan 8.150 nan 0.000 0.450 334 G N 0.308 109.115 108.800 0.011 0.000 2.739 334 G HA2 -0.326 3.634 3.960 0.000 0.000 0.216 334 G HA3 -0.326 3.634 3.960 0.000 0.000 0.216 334 G C 1.307 176.205 174.900 -0.002 0.000 1.298 334 G CA 1.359 46.468 45.100 0.015 0.000 0.804 334 G HN 0.761 nan 8.290 nan 0.000 0.623 335 E N 0.107 120.309 120.200 0.002 0.000 2.147 335 E HA -0.171 4.179 4.350 0.000 0.000 0.199 335 E C 2.446 178.987 176.600 -0.098 0.000 1.005 335 E CA 1.458 57.841 56.400 -0.028 0.000 0.810 335 E CB -0.572 29.123 29.700 -0.008 0.000 0.736 335 E HN 0.309 nan 8.360 nan 0.000 0.460 336 V N 1.324 121.162 119.914 -0.126 0.000 2.515 336 V HA -0.199 3.921 4.120 0.000 0.000 0.250 336 V C 2.223 178.155 176.094 -0.269 0.000 1.058 336 V CA 1.424 63.571 62.300 -0.255 0.000 1.064 336 V CB -0.429 31.229 31.823 -0.274 0.000 0.675 336 V HN 0.274 nan 8.190 nan 0.000 0.461 337 I N -0.734 119.738 120.570 -0.162 0.000 2.235 337 I HA -0.130 4.040 4.170 0.000 0.000 0.241 337 I C 2.743 178.789 176.117 -0.118 0.000 1.085 337 I CA 1.141 62.346 61.300 -0.158 0.000 1.378 337 I CB -0.471 37.548 38.000 0.031 0.000 1.076 337 I HN 0.163 nan 8.210 nan 0.000 0.415 338 R N 1.277 121.757 120.500 -0.033 0.000 2.103 338 R HA -0.213 4.127 4.340 0.000 0.000 0.234 338 R C 2.482 178.761 176.300 -0.036 0.000 1.132 338 R CA 1.807 57.913 56.100 0.010 0.000 0.925 338 R CB -0.957 29.349 30.300 0.010 0.000 0.842 338 R HN 0.372 nan 8.270 nan 0.000 0.430 339 A N 1.510 124.274 122.820 -0.094 0.000 1.940 339 A HA -0.272 4.048 4.320 0.000 0.000 0.221 339 A C 2.450 179.949 177.584 -0.141 0.000 1.190 339 A CA 2.276 54.244 52.037 -0.115 0.000 0.647 339 A CB -0.812 18.085 19.000 -0.172 0.000 0.821 339 A HN 0.513 nan 8.150 nan 0.000 0.457 340 A N -1.332 121.318 122.820 -0.283 0.000 1.902 340 A HA -0.106 4.214 4.320 0.000 0.000 0.217 340 A C 2.231 179.775 177.584 -0.065 0.000 1.181 340 A CA 1.910 53.690 52.037 -0.429 0.000 0.623 340 A CB -0.468 17.780 19.000 -1.253 0.000 0.818 340 A HN 0.473 nan 8.150 nan 0.000 0.443 341 M N 0.307 119.994 119.600 0.145 0.000 2.084 341 M HA -0.166 4.314 4.480 0.000 0.000 0.259 341 M C 1.941 178.385 176.300 0.240 0.000 1.072 341 M CA 1.677 57.209 55.300 0.387 0.000 1.107 341 M CB -1.565 31.223 32.600 0.313 0.000 1.299 341 M HN 0.488 nan 8.290 nan 0.000 0.413 342 N N 0.341 119.120 118.700 0.132 0.000 2.060 342 N HA -0.222 4.518 4.740 0.000 0.000 0.195 342 N C 1.551 177.119 175.510 0.096 0.000 1.028 342 N CA 1.260 54.367 53.050 0.095 0.000 0.861 342 N CB -0.703 37.814 38.487 0.050 0.000 1.029 342 N HN 0.435 nan 8.380 nan 0.000 0.428 343 Q N 0.383 120.227 119.800 0.073 0.000 2.561 343 Q HA 0.059 4.399 4.340 0.000 0.000 0.217 343 Q C 1.759 177.823 176.000 0.107 0.000 0.980 343 Q CA 0.285 56.128 55.803 0.067 0.000 0.927 343 Q CB -0.010 28.745 28.738 0.028 0.000 0.980 343 Q HN 0.479 nan 8.270 nan 0.000 0.525 344 L N -1.079 120.246 121.223 0.170 0.000 2.500 344 L HA 0.008 4.348 4.340 0.000 0.000 0.219 344 L C 1.966 178.964 176.870 0.213 0.000 1.057 344 L CA 0.282 55.252 54.840 0.216 0.000 0.854 344 L CB 0.195 42.467 42.059 0.354 0.000 1.078 344 L HN 0.022 nan 8.230 nan 0.000 0.480 345 K N 0.175 120.688 120.400 0.190 0.000 1.991 345 K HA -0.027 4.293 4.320 0.000 0.000 0.207 345 K C 2.052 178.711 176.600 0.099 0.000 1.045 345 K CA 1.218 57.592 56.287 0.144 0.000 0.937 345 K CB -0.297 32.273 32.500 0.115 0.000 0.720 345 K HN 0.197 nan 8.250 nan 0.000 0.438 346 A N 1.562 124.431 122.820 0.082 0.000 2.093 346 A HA -0.191 4.129 4.320 0.000 0.000 0.222 346 A C 2.232 179.850 177.584 0.055 0.000 1.162 346 A CA 2.066 54.138 52.037 0.058 0.000 0.655 346 A CB -0.587 18.443 19.000 0.050 0.000 0.805 346 A HN 0.400 nan 8.150 nan 0.000 0.461 347 A N -1.066 121.797 122.820 0.071 0.000 2.044 347 A HA 0.495 4.815 4.320 0.000 0.000 0.213 347 A C 2.189 179.805 177.584 0.053 0.000 1.169 347 A CA 1.111 53.184 52.037 0.060 0.000 0.724 347 A CB -0.518 18.526 19.000 0.073 0.000 0.840 347 A HN 0.998 nan 8.150 nan 0.000 0.463 348 A N -0.758 122.107 122.820 0.075 0.000 2.235 348 A HA 0.121 4.441 4.320 0.000 0.000 0.208 348 A C 0.831 178.438 177.584 0.039 0.000 1.172 348 A CA 0.427 52.503 52.037 0.065 0.000 0.786 348 A CB -0.191 18.876 19.000 0.112 0.000 0.804 348 A HN 0.566 nan 8.150 nan 0.000 0.479 349 Q N -0.958 118.863 119.800 0.036 0.000 3.064 349 Q HA 0.423 4.763 4.340 0.000 0.000 0.258 349 Q C 0.483 176.494 176.000 0.017 0.000 0.972 349 Q CA -0.172 55.645 55.803 0.023 0.000 0.761 349 Q CB 0.872 29.626 28.738 0.027 0.000 1.281 349 Q HN 0.539 nan 8.270 nan 0.000 0.455 350 G N 1.141 109.947 108.800 0.009 0.000 2.352 350 G HA2 -0.329 3.631 3.960 0.000 0.000 0.295 350 G HA3 -0.329 3.631 3.960 0.000 0.000 0.295 350 G C 0.574 175.481 174.900 0.011 0.000 0.991 350 G CA 0.524 45.628 45.100 0.006 0.000 0.796 350 G HN 0.700 nan 8.290 nan 0.000 0.511 351 G N -1.175 107.636 108.800 0.017 0.000 3.518 351 G HA2 0.440 4.400 3.960 0.000 0.000 0.273 351 G HA3 0.440 4.400 3.960 0.000 0.000 0.273 351 G C 0.071 174.984 174.900 0.021 0.000 1.199 351 G CA 0.380 45.492 45.100 0.021 0.000 0.899 351 G HN 0.764 nan 8.290 nan 0.000 0.533 352 V N 1.642 121.565 119.914 0.015 0.000 2.304 352 V HA 0.243 4.363 4.120 0.000 0.000 0.278 352 V C 0.382 176.480 176.094 0.008 0.000 1.018 352 V CA -0.689 61.619 62.300 0.013 0.000 0.814 352 V CB 0.838 32.665 31.823 0.008 0.000 1.021 352 V HN 0.179 nan 8.190 nan 0.000 0.440 353 T N 3.029 117.589 114.554 0.010 0.000 2.937 353 T HA -0.006 4.344 4.350 0.000 0.000 0.316 353 T C 1.266 175.968 174.700 0.003 0.000 1.079 353 T CA 0.160 62.264 62.100 0.006 0.000 1.131 353 T CB 0.931 69.803 68.868 0.007 0.000 1.000 353 T HN 0.839 nan 8.240 nan 0.000 0.549 354 E N 1.241 121.441 120.200 -0.000 0.000 2.401 354 E HA -0.115 4.235 4.350 0.000 0.000 0.199 354 E C 1.842 178.441 176.600 -0.002 0.000 1.023 354 E CA 1.198 57.596 56.400 -0.003 0.000 0.859 354 E CB 0.059 29.756 29.700 -0.005 0.000 0.780 354 E HN 0.767 nan 8.360 nan 0.000 0.523 355 E N -0.585 119.615 120.200 0.001 0.000 2.102 355 E HA -0.101 4.249 4.350 0.000 0.000 0.190 355 E C 1.130 177.732 176.600 0.004 0.000 0.971 355 E CA 0.848 57.249 56.400 0.001 0.000 0.821 355 E CB 0.115 29.816 29.700 0.001 0.000 0.777 355 E HN 0.246 nan 8.360 nan 0.000 0.460 356 D N 0.115 120.520 120.400 0.009 0.000 2.106 356 D HA -0.198 4.442 4.640 0.000 0.000 0.191 356 D C 1.947 178.257 176.300 0.018 0.000 0.997 356 D CA 1.400 55.410 54.000 0.016 0.000 0.834 356 D CB -0.340 40.474 40.800 0.022 0.000 0.956 356 D HN 0.041 nan 8.370 nan 0.000 0.448 357 V N 0.737 120.658 119.914 0.012 0.000 2.252 357 V HA -0.314 3.806 4.120 0.000 0.000 0.249 357 V C 2.461 178.557 176.094 0.004 0.000 1.056 357 V CA 2.302 64.608 62.300 0.009 0.000 1.022 357 V CB -1.107 30.715 31.823 -0.001 0.000 0.641 357 V HN 0.274 nan 8.190 nan 0.000 0.445 358 T N -0.135 114.418 114.554 -0.001 0.000 2.665 358 T HA -0.277 4.073 4.350 0.000 0.000 0.268 358 T C 1.874 176.568 174.700 -0.010 0.000 1.035 358 T CA 1.993 64.090 62.100 -0.007 0.000 1.151 358 T CB -0.287 68.577 68.868 -0.007 0.000 0.862 358 T HN 0.531 nan 8.240 nan 0.000 0.438 359 K N 1.250 121.647 120.400 -0.006 0.000 1.985 359 K HA 0.058 4.378 4.320 0.000 0.000 0.210 359 K C 2.782 179.367 176.600 -0.025 0.000 1.047 359 K CA 1.226 57.506 56.287 -0.012 0.000 0.932 359 K CB -0.462 32.035 32.500 -0.003 0.000 0.716 359 K HN 0.283 nan 8.250 nan 0.000 0.439 360 A N 2.045 124.863 122.820 -0.004 0.000 2.032 360 A HA -0.225 4.095 4.320 0.000 0.000 0.221 360 A C 1.874 179.425 177.584 -0.056 0.000 1.165 360 A CA 1.639 53.674 52.037 -0.004 0.000 0.645 360 A CB -0.422 18.636 19.000 0.097 0.000 0.807 360 A HN 0.247 nan 8.150 nan 0.000 0.453 361 K N -0.502 119.883 120.400 -0.025 0.000 2.280 361 K HA -0.094 4.226 4.320 0.000 0.000 0.202 361 K C 1.182 177.750 176.600 -0.054 0.000 1.047 361 K CA 1.211 57.481 56.287 -0.027 0.000 0.942 361 K CB -0.089 32.401 32.500 -0.016 0.000 0.739 361 K HN 0.538 nan 8.250 nan 0.000 0.457 362 N N 0.386 119.045 118.700 -0.068 0.000 2.439 362 N HA -0.049 4.691 4.740 0.000 0.000 0.176 362 N C 1.532 176.977 175.510 -0.108 0.000 1.029 362 N CA 0.502 53.514 53.050 -0.063 0.000 0.886 362 N CB 0.051 38.514 38.487 -0.041 0.000 1.057 362 N HN 0.207 nan 8.380 nan 0.000 0.437 363 Q N 0.621 120.317 119.800 -0.174 0.000 2.197 363 Q HA -0.131 4.209 4.340 0.000 0.000 0.207 363 Q C 1.806 177.561 176.000 -0.408 0.000 0.984 363 Q CA 1.028 56.676 55.803 -0.259 0.000 0.869 363 Q CB -0.043 28.517 28.738 -0.297 0.000 0.906 363 Q HN 0.186 nan 8.270 nan 0.000 0.426 364 L N 0.870 121.810 121.223 -0.471 0.000 2.068 364 L HA -0.086 4.254 4.340 0.000 0.000 0.204 364 L C 1.852 178.716 176.870 -0.010 0.000 1.076 364 L CA 1.732 56.413 54.840 -0.266 0.000 0.753 364 L CB -0.288 41.728 42.059 -0.071 0.000 0.910 364 L HN -0.069 nan 8.230 nan 0.000 0.439 365 K N -0.193 120.198 120.400 -0.016 0.000 2.020 365 K HA -0.209 4.111 4.320 0.000 0.000 0.212 365 K C 2.037 178.709 176.600 0.119 0.000 1.050 365 K CA 1.659 57.978 56.287 0.053 0.000 0.929 365 K CB -0.538 31.970 32.500 0.014 0.000 0.714 365 K HN 0.488 nan 8.250 nan 0.000 0.443 366 A N 1.117 123.962 122.820 0.041 0.000 1.829 366 A HA -0.233 4.087 4.320 0.000 0.000 0.216 366 A C 2.322 179.938 177.584 0.054 0.000 1.207 366 A CA 2.488 54.547 52.037 0.037 0.000 0.622 366 A CB -1.436 17.562 19.000 -0.004 0.000 0.846 366 A HN 0.313 nan 8.150 nan 0.000 0.447 367 T N -1.293 113.285 114.554 0.040 0.000 2.624 367 T HA -0.316 4.034 4.350 0.000 0.000 0.266 367 T C 1.690 176.437 174.700 0.079 0.000 1.050 367 T CA 2.423 64.562 62.100 0.065 0.000 1.163 367 T CB -0.673 68.262 68.868 0.111 0.000 0.861 367 T HN 0.585 nan 8.240 nan 0.000 0.443 368 Y N 1.586 121.903 120.300 0.029 0.000 2.030 368 Y HA -0.199 4.351 4.550 0.000 0.000 0.274 368 Y C 2.186 178.099 175.900 0.022 0.000 1.153 368 Y CA 1.470 59.588 58.100 0.030 0.000 1.115 368 Y CB -0.813 37.662 38.460 0.024 0.000 0.969 368 Y HN 0.170 nan 8.280 nan 0.000 0.488 369 L N -0.156 121.031 121.223 -0.059 0.000 2.089 369 L HA -0.325 4.015 4.340 0.000 0.000 0.213 369 L C 2.536 179.317 176.870 -0.147 0.000 1.079 369 L CA 2.001 56.765 54.840 -0.126 0.000 0.758 369 L CB -0.474 41.629 42.059 0.075 0.000 0.891 369 L HN 0.449 nan 8.230 nan 0.000 0.433 370 M N -1.934 117.612 119.600 -0.089 0.000 2.419 370 M HA -0.093 4.387 4.480 0.000 0.000 0.264 370 M C 2.252 178.500 176.300 -0.087 0.000 1.082 370 M CA 0.887 56.148 55.300 -0.064 0.000 1.119 370 M CB -0.132 32.453 32.600 -0.025 0.000 1.398 370 M HN 0.085 nan 8.290 nan 0.000 0.453 371 S N 0.369 115.989 115.700 -0.133 0.000 2.447 371 S HA -0.030 4.440 4.470 0.000 0.000 0.233 371 S C 1.418 175.933 174.600 -0.141 0.000 1.006 371 S CA 0.769 58.895 58.200 -0.123 0.000 0.957 371 S CB -0.107 63.015 63.200 -0.130 0.000 0.773 371 S HN 0.280 nan 8.310 nan 0.000 0.507 372 V N 1.786 121.581 119.914 -0.200 0.000 3.189 372 V HA 0.204 4.324 4.120 0.000 0.000 0.366 372 V C 1.164 177.209 176.094 -0.081 0.000 1.313 372 V CA 0.127 62.337 62.300 -0.149 0.000 1.302 372 V CB -0.753 30.947 31.823 -0.206 0.000 1.260 372 V HN 0.400 nan 8.190 nan 0.000 0.484 373 E N -0.019 120.143 120.200 -0.063 0.000 2.162 373 E HA 0.043 4.393 4.350 0.000 0.000 0.193 373 E C 0.635 177.221 176.600 -0.022 0.000 0.953 373 E CA 0.361 56.741 56.400 -0.034 0.000 0.849 373 E CB 0.112 29.795 29.700 -0.028 0.000 0.810 373 E HN 0.434 nan 8.360 nan 0.000 0.470 374 T N 1.630 116.169 114.554 -0.025 0.000 2.799 374 T HA 0.178 4.528 4.350 0.000 0.000 0.296 374 T C 0.989 175.680 174.700 -0.014 0.000 0.947 374 T CA 0.088 62.178 62.100 -0.016 0.000 1.141 374 T CB 1.315 70.172 68.868 -0.019 0.000 0.891 374 T HN 0.179 nan 8.240 nan 0.000 0.533 375 A N 3.361 126.179 122.820 -0.004 0.000 2.084 375 A HA -0.195 4.125 4.320 0.000 0.000 0.221 375 A C 2.193 179.778 177.584 0.002 0.000 1.161 375 A CA 1.639 53.678 52.037 0.004 0.000 0.653 375 A CB -0.530 18.478 19.000 0.013 0.000 0.802 375 A HN 0.876 nan 8.150 nan 0.000 0.457 376 Q N -0.994 118.796 119.800 -0.017 0.000 2.230 376 Q HA -0.020 4.320 4.340 0.000 0.000 0.202 376 Q C 1.843 177.808 176.000 -0.059 0.000 0.963 376 Q CA 1.213 56.983 55.803 -0.055 0.000 0.866 376 Q CB -0.280 28.415 28.738 -0.073 0.000 0.931 376 Q HN 0.576 nan 8.270 nan 0.000 0.452 377 G N 0.625 109.403 108.800 -0.037 0.000 2.490 377 G HA2 -0.125 3.835 3.960 0.000 0.000 0.211 377 G HA3 -0.125 3.835 3.960 0.000 0.000 0.211 377 G C 1.233 176.122 174.900 -0.018 0.000 1.159 377 G CA 0.405 45.484 45.100 -0.035 0.000 0.819 377 G HN 0.358 nan 8.290 nan 0.000 0.539 378 L N 0.678 121.891 121.223 -0.017 0.000 2.056 378 L HA 0.154 4.494 4.340 0.000 0.000 0.207 378 L C 2.427 179.314 176.870 0.029 0.000 1.078 378 L CA 1.592 56.430 54.840 -0.005 0.000 0.749 378 L CB -0.708 41.345 42.059 -0.010 0.000 0.901 378 L HN 0.162 nan 8.230 nan 0.000 0.433 379 L N 0.454 121.708 121.223 0.051 0.000 2.017 379 L HA -0.209 4.131 4.340 0.000 0.000 0.208 379 L C 2.285 179.251 176.870 0.160 0.000 1.073 379 L CA 2.268 57.173 54.840 0.109 0.000 0.745 379 L CB -1.234 40.915 42.059 0.150 0.000 0.894 379 L HN 0.601 nan 8.230 nan 0.000 0.432 380 N N -0.360 118.445 118.700 0.176 0.000 2.005 380 N HA -0.320 4.420 4.740 0.000 0.000 0.199 380 N C 1.892 177.442 175.510 0.068 0.000 1.054 380 N CA 1.937 55.122 53.050 0.225 0.000 0.864 380 N CB -0.393 38.162 38.487 0.113 0.000 1.063 380 N HN 0.453 nan 8.380 nan 0.000 0.428 381 E N 0.344 120.572 120.200 0.046 0.000 2.055 381 E HA -0.209 4.141 4.350 0.000 0.000 0.209 381 E C 2.025 178.639 176.600 0.022 0.000 1.036 381 E CA 1.914 58.339 56.400 0.042 0.000 0.849 381 E CB -0.697 29.041 29.700 0.064 0.000 0.767 381 E HN 0.586 nan 8.360 nan 0.000 0.461 382 I N -0.206 120.392 120.570 0.047 0.000 2.185 382 I HA -0.308 3.862 4.170 0.000 0.000 0.246 382 I C 2.274 178.302 176.117 -0.149 0.000 1.088 382 I CA 1.389 62.721 61.300 0.054 0.000 1.347 382 I CB -0.753 37.240 38.000 -0.012 0.000 1.041 382 I HN 0.263 nan 8.210 nan 0.000 0.415 383 G N -0.020 108.522 108.800 -0.430 0.000 2.556 383 G HA2 -0.228 3.732 3.960 0.000 0.000 0.215 383 G HA3 -0.228 3.732 3.960 0.000 0.000 0.215 383 G C 1.614 176.186 174.900 -0.547 0.000 1.258 383 G CA 0.903 45.410 45.100 -0.989 0.000 0.811 383 G HN 0.355 nan 8.290 nan 0.000 0.557 384 S N 0.871 116.374 115.700 -0.328 0.000 2.444 384 S HA -0.306 4.164 4.470 0.000 0.000 0.274 384 S C 2.114 176.672 174.600 -0.069 0.000 1.130 384 S CA 2.127 60.279 58.200 -0.080 0.000 1.243 384 S CB -0.561 62.644 63.200 0.009 0.000 1.166 384 S HN 0.652 nan 8.310 nan 0.000 0.439 385 E N 1.206 121.364 120.200 -0.070 0.000 2.012 385 E HA -0.098 4.252 4.350 0.000 0.000 0.197 385 E C 2.251 178.823 176.600 -0.047 0.000 1.007 385 E CA 1.030 57.402 56.400 -0.048 0.000 0.816 385 E CB -0.347 29.319 29.700 -0.056 0.000 0.762 385 E HN 0.552 nan 8.360 nan 0.000 0.451 386 A N 0.524 123.303 122.820 -0.068 0.000 2.309 386 A HA -0.128 4.192 4.320 0.000 0.000 0.210 386 A C 1.819 179.367 177.584 -0.060 0.000 1.216 386 A CA 0.913 52.914 52.037 -0.061 0.000 0.731 386 A CB -0.325 18.623 19.000 -0.087 0.000 0.762 386 A HN 0.217 nan 8.150 nan 0.000 0.497 387 L N -2.780 118.410 121.223 -0.055 0.000 2.641 387 L HA 0.411 4.751 4.340 0.000 0.000 0.207 387 L C 1.288 178.166 176.870 0.013 0.000 1.049 387 L CA 0.751 55.583 54.840 -0.014 0.000 0.866 387 L CB 0.200 42.260 42.059 0.003 0.000 1.264 387 L HN 0.204 nan 8.230 nan 0.000 0.483 388 L N -0.880 120.351 121.223 0.014 0.000 2.783 388 L HA 0.256 4.596 4.340 0.000 0.000 0.236 388 L C 1.008 177.888 176.870 0.017 0.000 1.225 388 L CA 0.641 55.498 54.840 0.028 0.000 1.026 388 L CB 0.167 42.250 42.059 0.041 0.000 1.314 388 L HN 0.409 nan 8.230 nan 0.000 0.489 389 S N -1.531 114.174 115.700 0.008 0.000 4.199 389 S HA 0.120 4.590 4.470 0.000 0.000 0.180 389 S C 0.986 175.589 174.600 0.005 0.000 1.034 389 S CA 0.617 58.820 58.200 0.005 0.000 1.276 389 S CB -0.030 63.168 63.200 -0.004 0.000 1.471 389 S HN 0.341 nan 8.310 nan 0.000 0.439 390 G N 1.560 110.360 108.800 0.001 0.000 2.142 390 G HA2 -0.133 3.827 3.960 0.000 0.000 0.225 390 G HA3 -0.133 3.827 3.960 0.000 0.000 0.225 390 G C 0.091 174.997 174.900 0.010 0.000 1.015 390 G CA 0.860 45.963 45.100 0.005 0.000 0.716 390 G HN 1.689 nan 8.290 nan 0.000 0.508 391 T N -2.889 111.672 114.554 0.011 0.000 2.933 391 T HA 0.580 4.930 4.350 0.000 0.000 0.305 391 T C -0.893 173.831 174.700 0.040 0.000 1.092 391 T CA -0.552 61.562 62.100 0.023 0.000 1.008 391 T CB 2.209 71.081 68.868 0.006 0.000 1.102 391 T HN 0.601 nan 8.240 nan 0.000 0.469 392 H N 3.011 122.067 119.070 -0.023 0.000 2.700 392 H HA 0.294 4.850 4.556 0.000 0.000 0.269 392 H C -0.397 174.928 175.328 -0.006 0.000 1.222 392 H CA -0.326 55.713 56.048 -0.016 0.000 1.254 392 H CB 0.170 29.919 29.762 -0.020 0.000 1.413 392 H HN 0.788 nan 8.280 nan 0.000 0.507 393 T N 4.591 119.013 114.554 -0.220 0.000 2.761 393 T HA 0.121 4.471 4.350 0.000 0.000 0.262 393 T C 0.973 175.576 174.700 -0.162 0.000 0.968 393 T CA 0.306 62.317 62.100 -0.149 0.000 1.235 393 T CB -0.570 68.210 68.868 -0.147 0.000 0.925 393 T HN 0.681 nan 8.240 nan 0.000 0.545 394 A N 7.357 130.192 122.820 0.025 0.000 2.645 394 A HA 0.076 4.396 4.320 0.000 0.000 0.233 394 A C 0.049 177.660 177.584 0.045 0.000 1.100 394 A CA -0.676 51.428 52.037 0.111 0.000 0.793 394 A CB -0.105 18.947 19.000 0.087 0.000 1.028 394 A HN 0.539 nan 8.150 nan 0.000 0.516 395 P HA -0.170 nan 4.420 nan 0.000 0.216 395 P C 1.410 178.715 177.300 0.009 0.000 1.153 395 P CA 2.095 65.251 63.100 0.094 0.000 0.848 395 P CB -0.254 31.544 31.700 0.164 0.000 0.787 396 S N -0.844 114.866 115.700 0.017 0.000 2.481 396 S HA -0.035 4.435 4.470 0.000 0.000 0.231 396 S C 1.976 176.558 174.600 -0.031 0.000 0.996 396 S CA 0.802 58.998 58.200 -0.006 0.000 0.942 396 S CB -1.506 61.698 63.200 0.007 0.000 0.768 396 S HN -0.019 nan 8.310 nan 0.000 0.520 397 V N 1.137 121.028 119.914 -0.039 0.000 2.407 397 V HA -0.000 4.120 4.120 0.000 0.000 0.245 397 V C 2.494 178.534 176.094 -0.090 0.000 1.041 397 V CA 1.281 63.550 62.300 -0.053 0.000 1.040 397 V CB -0.658 31.137 31.823 -0.046 0.000 0.671 397 V HN 0.511 nan 8.190 nan 0.000 0.455 398 V N 0.231 120.060 119.914 -0.141 0.000 3.141 398 V HA -0.043 4.077 4.120 0.000 0.000 0.265 398 V C 2.314 178.288 176.094 -0.199 0.000 1.126 398 V CA 1.704 63.874 62.300 -0.218 0.000 1.141 398 V CB -0.015 31.565 31.823 -0.404 0.000 0.743 398 V HN 0.471 nan 8.190 nan 0.000 0.492 399 A N -0.781 121.955 122.820 -0.140 0.000 1.903 399 A HA -0.120 4.200 4.320 0.000 0.000 0.213 399 A C 2.190 179.733 177.584 -0.068 0.000 1.185 399 A CA 1.289 53.268 52.037 -0.097 0.000 0.628 399 A CB -0.493 18.472 19.000 -0.058 0.000 0.830 399 A HN 0.611 nan 8.150 nan 0.000 0.446 400 Q N -0.458 119.308 119.800 -0.057 0.000 2.224 400 Q HA -0.134 4.206 4.340 0.000 0.000 0.203 400 Q C 1.294 177.267 176.000 -0.046 0.000 0.970 400 Q CA 1.190 56.967 55.803 -0.043 0.000 0.865 400 Q CB -0.003 28.714 28.738 -0.034 0.000 0.922 400 Q HN 0.379 nan 8.270 nan 0.000 0.445 401 K N 0.449 120.813 120.400 -0.061 0.000 2.305 401 K HA -0.002 4.318 4.320 0.000 0.000 0.199 401 K C 1.946 178.512 176.600 -0.056 0.000 1.047 401 K CA 0.145 56.398 56.287 -0.057 0.000 0.976 401 K CB 0.067 32.526 32.500 -0.067 0.000 0.765 401 K HN 0.308 nan 8.250 nan 0.000 0.474 402 I N 2.763 123.292 120.570 -0.068 0.000 2.315 402 I HA -0.208 3.962 4.170 0.000 0.000 0.233 402 I C 0.752 176.847 176.117 -0.037 0.000 1.067 402 I CA 1.701 62.967 61.300 -0.056 0.000 1.376 402 I CB -0.788 37.167 38.000 -0.075 0.000 1.143 402 I HN 0.100 nan 8.210 nan 0.000 0.421 403 D N 0.677 121.056 120.400 -0.036 0.000 2.389 403 D HA -0.153 4.487 4.640 0.000 0.000 0.221 403 D C 1.646 177.931 176.300 -0.026 0.000 0.974 403 D CA 0.945 54.929 54.000 -0.027 0.000 0.923 403 D CB -0.846 39.939 40.800 -0.025 0.000 0.892 403 D HN 0.384 nan 8.370 nan 0.000 0.518 404 S N -0.352 115.331 115.700 -0.029 0.000 3.009 404 S HA 0.167 4.637 4.470 0.000 0.000 0.243 404 S C 0.309 174.892 174.600 -0.028 0.000 1.012 404 S CA -0.676 57.508 58.200 -0.027 0.000 1.113 404 S CB -0.733 62.450 63.200 -0.028 0.000 0.827 404 S HN 0.070 nan 8.310 nan 0.000 0.495 405 V N 2.468 122.365 119.914 -0.029 0.000 2.513 405 V HA 0.534 4.654 4.120 0.000 0.000 0.299 405 V C 0.574 176.648 176.094 -0.033 0.000 1.035 405 V CA -0.607 61.673 62.300 -0.034 0.000 0.889 405 V CB 1.732 33.534 31.823 -0.035 0.000 0.988 405 V HN 0.651 nan 8.190 nan 0.000 0.440 406 T N 0.547 115.077 114.554 -0.039 0.000 2.928 406 T HA 0.248 4.598 4.350 0.000 0.000 0.284 406 T C 1.310 175.985 174.700 -0.041 0.000 1.008 406 T CA 0.178 62.257 62.100 -0.035 0.000 1.057 406 T CB 1.577 70.425 68.868 -0.033 0.000 1.018 406 T HN 0.570 nan 8.240 nan 0.000 0.493 407 S N 1.073 116.754 115.700 -0.032 0.000 2.407 407 S HA -0.198 4.272 4.470 0.000 0.000 0.235 407 S C 2.126 176.700 174.600 -0.043 0.000 1.036 407 S CA 1.614 59.794 58.200 -0.032 0.000 1.013 407 S CB -1.078 62.109 63.200 -0.022 0.000 0.820 407 S HN 0.904 nan 8.310 nan 0.000 0.476 408 A N 1.631 124.425 122.820 -0.044 0.000 1.832 408 A HA -0.084 4.236 4.320 0.000 0.000 0.214 408 A C 1.933 179.470 177.584 -0.078 0.000 1.200 408 A CA 1.625 53.631 52.037 -0.051 0.000 0.610 408 A CB -1.213 17.762 19.000 -0.042 0.000 0.842 408 A HN 0.562 nan 8.150 nan 0.000 0.444 409 D N -0.282 120.068 120.400 -0.084 0.000 2.218 409 D HA -0.177 4.463 4.640 0.000 0.000 0.194 409 D C 2.002 178.191 176.300 -0.185 0.000 1.007 409 D CA 1.778 55.706 54.000 -0.120 0.000 0.879 409 D CB -0.293 40.446 40.800 -0.103 0.000 0.918 409 D HN 0.230 nan 8.370 nan 0.000 0.449 410 V N 0.643 120.466 119.914 -0.151 0.000 2.232 410 V HA -0.216 3.904 4.120 0.000 0.000 0.239 410 V C 2.735 178.730 176.094 -0.165 0.000 1.040 410 V CA 1.194 63.389 62.300 -0.175 0.000 0.996 410 V CB -0.757 31.008 31.823 -0.097 0.000 0.638 410 V HN 0.012 nan 8.190 nan 0.000 0.453 411 V N 1.011 120.868 119.914 -0.095 0.000 2.277 411 V HA -0.360 3.760 4.120 0.000 0.000 0.253 411 V C 2.309 178.354 176.094 -0.081 0.000 1.067 411 V CA 2.500 64.762 62.300 -0.063 0.000 1.047 411 V CB -1.068 30.733 31.823 -0.037 0.000 0.649 411 V HN 0.578 nan 8.190 nan 0.000 0.447 412 N N 0.123 118.761 118.700 -0.103 0.000 2.166 412 N HA -0.118 4.622 4.740 0.000 0.000 0.186 412 N C 1.901 177.311 175.510 -0.166 0.000 1.019 412 N CA 1.638 54.626 53.050 -0.103 0.000 0.856 412 N CB -0.354 38.076 38.487 -0.095 0.000 0.993 412 N HN 0.552 nan 8.380 nan 0.000 0.426 413 A N 0.983 123.614 122.820 -0.315 0.000 1.933 413 A HA 0.029 4.349 4.320 0.000 0.000 0.218 413 A C 2.315 179.665 177.584 -0.391 0.000 1.175 413 A CA 1.735 53.395 52.037 -0.628 0.000 0.628 413 A CB -0.580 17.770 19.000 -1.083 0.000 0.814 413 A HN 0.313 nan 8.150 nan 0.000 0.444 414 A N -0.595 122.106 122.820 -0.199 0.000 2.066 414 A HA -0.059 4.261 4.320 0.000 0.000 0.218 414 A C 2.080 179.744 177.584 0.133 0.000 1.157 414 A CA 1.528 53.569 52.037 0.008 0.000 0.670 414 A CB -0.252 18.765 19.000 0.029 0.000 0.804 414 A HN 0.537 nan 8.150 nan 0.000 0.453 415 K N -0.356 120.076 120.400 0.054 0.000 2.021 415 K HA -0.058 4.262 4.320 0.000 0.000 0.205 415 K C 2.049 178.705 176.600 0.092 0.000 1.047 415 K CA 1.150 57.480 56.287 0.072 0.000 0.943 415 K CB -0.189 32.323 32.500 0.020 0.000 0.725 415 K HN 0.404 nan 8.250 nan 0.000 0.439 416 K N 0.551 120.992 120.400 0.068 0.000 2.207 416 K HA -0.248 4.072 4.320 0.000 0.000 0.208 416 K C 1.923 178.614 176.600 0.152 0.000 1.046 416 K CA 1.606 57.947 56.287 0.089 0.000 0.929 416 K CB -0.186 32.386 32.500 0.120 0.000 0.720 416 K HN 0.074 nan 8.250 nan 0.000 0.463 417 F N 0.372 120.368 119.950 0.077 0.000 2.118 417 F HA -0.106 4.422 4.527 0.000 0.000 0.293 417 F C 1.705 177.544 175.800 0.066 0.000 1.102 417 F CA 1.080 59.151 58.000 0.118 0.000 1.247 417 F CB -0.284 38.848 39.000 0.221 0.000 1.017 417 F HN -0.206 nan 8.300 nan 0.000 0.475 418 V N 0.496 120.405 119.914 -0.009 0.000 2.720 418 V HA -0.229 3.891 4.120 0.000 0.000 0.256 418 V C 2.364 178.371 176.094 -0.144 0.000 1.082 418 V CA 1.815 64.036 62.300 -0.131 0.000 1.101 418 V CB -1.287 30.561 31.823 0.041 0.000 0.693 418 V HN 0.572 nan 8.190 nan 0.000 0.479 419 S N 0.081 115.725 115.700 -0.094 0.000 2.452 419 S HA 0.212 4.682 4.470 0.000 0.000 0.225 419 S C 1.515 176.046 174.600 -0.115 0.000 1.057 419 S CA 0.432 58.581 58.200 -0.084 0.000 0.949 419 S CB -0.634 62.538 63.200 -0.046 0.000 0.836 419 S HN 0.554 nan 8.310 nan 0.000 0.518 420 G N 1.740 110.469 108.800 -0.119 0.000 2.855 420 G HA2 0.179 4.139 3.960 0.000 0.000 0.248 420 G HA3 0.179 4.139 3.960 0.000 0.000 0.248 420 G C -0.448 174.338 174.900 -0.190 0.000 1.243 420 G CA -0.452 44.556 45.100 -0.153 0.000 0.881 420 G HN 0.544 nan 8.290 nan 0.000 0.598 421 K N 0.182 120.446 120.400 -0.228 0.000 2.276 421 K HA 0.220 4.540 4.320 0.000 0.000 0.283 421 K C 0.150 176.675 176.600 -0.125 0.000 1.044 421 K CA -0.194 55.988 56.287 -0.175 0.000 0.944 421 K CB 0.372 32.776 32.500 -0.160 0.000 1.012 421 K HN 0.405 nan 8.250 nan 0.000 0.472 422 K N 1.394 121.726 120.400 -0.113 0.000 2.098 422 K HA 0.264 4.584 4.320 0.000 0.000 0.261 422 K C -0.785 175.789 176.600 -0.043 0.000 0.987 422 K CA -0.762 55.469 56.287 -0.093 0.000 0.916 422 K CB 1.569 33.950 32.500 -0.198 0.000 1.039 422 K HN 0.619 nan 8.250 nan 0.000 0.455 423 S N 1.802 117.481 115.700 -0.035 0.000 2.776 423 S HA 0.348 4.818 4.470 0.000 0.000 0.284 423 S C -0.624 173.909 174.600 -0.112 0.000 1.160 423 S CA -0.985 57.148 58.200 -0.112 0.000 1.051 423 S CB 0.819 63.928 63.200 -0.151 0.000 1.037 423 S HN 0.672 nan 8.310 nan 0.000 0.485 424 M N 2.986 122.512 119.600 -0.122 0.000 2.369 424 M HA 0.799 5.279 4.480 0.000 0.000 0.291 424 M C -0.974 175.255 176.300 -0.120 0.000 1.178 424 M CA -0.423 54.813 55.300 -0.107 0.000 0.996 424 M CB 1.702 34.257 32.600 -0.074 0.000 1.472 424 M HN 1.064 nan 8.290 nan 0.000 0.496 425 A N 1.904 124.657 122.820 -0.111 0.000 2.511 425 A HA 0.711 5.031 4.320 0.000 0.000 0.292 425 A C -1.635 175.896 177.584 -0.088 0.000 1.045 425 A CA -0.317 51.658 52.037 -0.104 0.000 0.870 425 A CB 0.396 19.324 19.000 -0.119 0.000 1.361 425 A HN 1.062 nan 8.150 nan 0.000 0.396 426 A N 1.242 124.028 122.820 -0.056 0.000 2.479 426 A HA 1.003 5.323 4.320 0.000 0.000 0.296 426 A C -0.138 177.451 177.584 0.008 0.000 1.121 426 A CA -0.102 51.929 52.037 -0.010 0.000 0.743 426 A CB 1.532 20.525 19.000 -0.012 0.000 1.323 426 A HN 2.279 nan 8.150 nan 0.000 0.415 427 S N -0.147 115.585 115.700 0.053 0.000 2.446 427 S HA 0.713 5.183 4.470 0.000 0.000 0.230 427 S C -0.250 174.406 174.600 0.093 0.000 1.051 427 S CA 0.207 58.440 58.200 0.054 0.000 1.113 427 S CB 0.457 63.682 63.200 0.042 0.000 1.184 427 S HN 2.506 nan 8.310 nan 0.000 0.435 428 G N 1.201 110.049 108.800 0.080 0.000 2.364 428 G HA2 0.334 4.294 3.960 0.000 0.000 0.286 428 G HA3 0.334 4.294 3.960 0.000 0.000 0.286 428 G C -2.010 172.921 174.900 0.052 0.000 1.241 428 G CA -0.553 44.615 45.100 0.114 0.000 0.887 428 G HN 0.526 nan 8.290 nan 0.000 0.484 429 D N 1.417 121.848 120.400 0.053 0.000 2.483 429 D HA 0.188 4.828 4.640 0.000 0.000 0.220 429 D C 1.379 177.685 176.300 0.010 0.000 1.173 429 D CA -0.321 53.689 54.000 0.018 0.000 0.964 429 D CB 0.278 41.089 40.800 0.018 0.000 1.046 429 D HN 0.306 nan 8.370 nan 0.000 0.517 430 L N 2.491 123.711 121.223 -0.005 0.000 2.633 430 L HA 0.062 4.402 4.340 0.000 0.000 0.235 430 L C 2.487 179.346 176.870 -0.017 0.000 1.163 430 L CA 0.175 55.000 54.840 -0.026 0.000 0.859 430 L CB -0.343 41.673 42.059 -0.071 0.000 0.973 430 L HN 0.356 nan 8.230 nan 0.000 0.451 431 G N -0.072 108.728 108.800 0.001 0.000 2.549 431 G HA2 -0.242 3.718 3.960 0.000 0.000 0.222 431 G HA3 -0.242 3.718 3.960 0.000 0.000 0.222 431 G C 1.459 176.371 174.900 0.020 0.000 1.100 431 G CA 1.269 46.378 45.100 0.015 0.000 0.739 431 G HN 0.496 nan 8.290 nan 0.000 0.577 432 S N -1.174 114.530 115.700 0.006 0.000 2.649 432 S HA 0.130 4.600 4.470 0.000 0.000 0.246 432 S C 0.665 175.273 174.600 0.013 0.000 1.057 432 S CA -0.279 57.926 58.200 0.009 0.000 1.051 432 S CB 0.774 63.964 63.200 -0.017 0.000 1.018 432 S HN 0.223 nan 8.310 nan 0.000 0.569 433 T N 5.945 120.496 114.554 -0.005 0.000 2.853 433 T HA 0.210 4.560 4.350 0.000 0.000 0.298 433 T C -2.238 172.443 174.700 -0.032 0.000 0.978 433 T CA -0.683 61.405 62.100 -0.021 0.000 1.152 433 T CB 0.481 69.320 68.868 -0.048 0.000 0.914 433 T HN 0.190 nan 8.240 nan 0.000 0.539 434 P HA 0.241 nan 4.420 nan 0.000 0.272 434 P C -0.661 176.653 177.300 0.024 0.000 1.230 434 P CA -0.500 62.647 63.100 0.078 0.000 0.788 434 P CB 0.575 32.330 31.700 0.091 0.000 0.949 435 F N 0.672 120.635 119.950 0.021 0.000 2.375 435 F HA 0.106 4.633 4.527 0.000 0.000 0.333 435 F C 1.956 177.760 175.800 0.006 0.000 1.104 435 F CA -0.376 57.631 58.000 0.011 0.000 1.149 435 F CB 0.489 39.493 39.000 0.006 0.000 1.190 435 F HN 0.154 nan 8.300 nan 0.000 0.533 436 L N 2.179 123.495 121.223 0.155 0.000 2.051 436 L HA -0.270 4.070 4.340 0.000 0.000 0.214 436 L C 2.076 178.987 176.870 0.069 0.000 1.076 436 L CA 2.164 57.046 54.840 0.070 0.000 0.758 436 L CB -0.790 41.279 42.059 0.017 0.000 0.890 436 L HN 0.755 nan 8.230 nan 0.000 0.433 437 D N -1.106 119.353 120.400 0.099 0.000 2.348 437 D HA -0.172 4.468 4.640 0.000 0.000 0.216 437 D C 0.888 177.218 176.300 0.050 0.000 0.970 437 D CA 0.799 54.830 54.000 0.051 0.000 0.889 437 D CB -0.549 40.268 40.800 0.030 0.000 0.912 437 D HN 0.588 nan 8.370 nan 0.000 0.524 438 E N 0.281 120.534 120.200 0.088 0.000 2.338 438 E HA 0.321 4.671 4.350 0.000 0.000 0.231 438 E C -0.031 176.609 176.600 0.068 0.000 1.231 438 E CA -0.163 56.282 56.400 0.075 0.000 1.490 438 E CB 0.341 30.105 29.700 0.107 0.000 1.360 438 E HN 0.353 nan 8.360 nan 0.000 0.435 439 L N 0.000 121.253 121.223 0.050 0.000 2.949 439 L HA 0.000 4.340 4.340 0.000 0.000 0.249 439 L CA 0.000 54.870 54.840 0.051 0.000 0.813 439 L CB 0.000 42.097 42.059 0.064 0.000 0.961 439 L HN 0.000 nan 8.230 nan 0.000 0.502