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 3n18_1_A DATA FIRST_RESID 30 DATA SEQUENCE NLGSKLLVGY WHNFDNGTGI IKLKDVSPKW DVINVSFGET GGDRSTVEFS DATA SEQUENCE PVYGTDADFK SDISYLKSKG KKVVLSIGGQ NGVVLLPDNA AKDRFINSIQ DATA SEQUENCE SLIDKYGFDG IDIDLGSGIY LNGNDTNFKN PTTPQIVNLI SAIRTISDHY DATA SEQUENCE GPDFLLSMAP ETAYVQGGYS AYGSIWGAYL PIIYGVKDKL TYIHVQHFNA DATA SEQUENCE GSGIGMDGNN YNQGTADYEV AMADMLLHGF PVGGNANNIF PALRSDQVMI DATA SEQUENCE GLPAAPAAAP SGGYISPTEM KKALNYIIKG VPFGGKYKLS NQSGYPAFRG DATA SEQUENCE LMSWSINWDA KNNFEFSNNY RTYFDGL 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.512 175.510 0.003 0.000 1.280 30 N CA 0.000 53.050 53.050 0.001 0.000 0.885 30 N CB 0.000 38.489 38.487 0.004 0.000 1.341 31 L N 2.045 123.275 121.223 0.012 0.000 2.367 31 L HA 0.507 5.277 4.340 0.716 0.000 0.275 31 L C 1.111 177.984 176.870 0.005 0.000 1.129 31 L CA -0.315 54.536 54.840 0.018 0.000 0.839 31 L CB 0.567 42.655 42.059 0.048 0.000 1.133 31 L HN 0.418 nan 8.230 nan 0.000 0.453 32 G N 1.049 109.843 108.800 -0.010 0.000 2.667 32 G HA2 0.114 4.504 3.960 0.716 0.000 0.250 32 G HA3 0.114 4.504 3.960 0.716 0.000 0.250 32 G C 0.871 175.742 174.900 -0.047 0.000 1.212 32 G CA 0.123 45.207 45.100 -0.027 0.000 0.874 32 G HN 0.773 nan 8.290 nan 0.000 0.561 33 S N -1.216 114.451 115.700 -0.053 0.000 2.524 33 S HA 0.210 5.110 4.470 0.716 0.000 0.216 33 S C 0.638 175.156 174.600 -0.136 0.000 0.987 33 S CA 0.282 58.443 58.200 -0.064 0.000 0.909 33 S CB 0.278 63.463 63.200 -0.024 0.000 0.781 33 S HN 0.300 nan 8.310 nan 0.000 0.521 34 K N 1.636 121.922 120.400 -0.191 0.000 2.604 34 K HA 0.507 5.257 4.320 0.716 0.000 0.247 34 K C -1.399 174.941 176.600 -0.434 0.000 0.956 34 K CA -0.096 55.943 56.287 -0.414 0.000 0.896 34 K CB 1.714 33.986 32.500 -0.380 0.000 1.131 34 K HN 0.277 nan 8.250 nan 0.000 0.440 35 L N 3.066 124.009 121.223 -0.467 0.000 2.334 35 L HA 0.590 5.360 4.340 0.716 0.000 0.273 35 L C -0.143 176.628 176.870 -0.165 0.000 1.013 35 L CA -1.152 53.531 54.840 -0.263 0.000 0.816 35 L CB 1.412 43.317 42.059 -0.256 0.000 1.278 35 L HN 0.274 nan 8.230 nan 0.000 0.431 36 L N 3.098 124.346 121.223 0.041 0.000 2.298 36 L HA 0.514 5.284 4.340 0.716 0.000 0.284 36 L C -0.799 176.291 176.870 0.367 0.000 1.013 36 L CA -0.693 54.298 54.840 0.253 0.000 0.824 36 L CB 1.920 44.108 42.059 0.215 0.000 1.221 36 L HN 0.269 nan 8.230 nan 0.000 0.418 37 V N 2.323 122.434 119.914 0.329 0.000 2.417 37 V HA 0.692 5.242 4.120 0.716 0.000 0.291 37 V C 0.467 176.660 176.094 0.165 0.000 1.024 37 V CA -0.440 61.978 62.300 0.196 0.000 0.861 37 V CB 1.601 33.430 31.823 0.011 0.000 0.985 37 V HN 0.856 nan 8.190 nan 0.000 0.436 38 G N 2.969 111.696 108.800 -0.123 0.000 2.566 38 G HA2 0.605 4.995 3.960 0.716 0.000 0.311 38 G HA3 0.605 4.995 3.960 0.716 0.000 0.311 38 G C -1.460 173.143 174.900 -0.495 0.000 1.322 38 G CA -0.511 44.174 45.100 -0.692 0.000 0.969 38 G HN 0.480 nan 8.290 nan 0.000 0.490 39 Y N 0.197 120.296 120.300 -0.335 0.000 2.319 39 Y HA 0.378 5.175 4.550 0.412 0.000 0.328 39 Y C -0.095 175.636 175.900 -0.281 0.000 1.133 39 Y CA -0.091 57.912 58.100 -0.162 0.000 1.265 39 Y CB 1.420 39.941 38.460 0.102 0.000 1.218 39 Y HN 0.616 nan 8.280 nan 0.000 0.508 40 W N 5.090 126.258 121.300 -0.219 0.000 2.471 40 W HA 0.380 5.453 4.660 0.689 0.000 0.318 40 W C -0.835 175.563 176.519 -0.201 0.000 1.034 40 W CA -0.971 56.213 57.345 -0.267 0.000 1.224 40 W CB 0.494 29.840 29.460 -0.190 0.000 1.335 40 W HN 0.545 nan 8.180 nan 0.000 0.452 41 H N 4.835 123.193 119.070 -1.187 0.000 3.017 41 H HA -0.023 4.960 4.556 0.712 0.000 0.276 41 H C 0.251 174.614 175.328 -1.609 0.000 1.062 41 H CA -0.000 55.106 56.048 -1.571 0.000 1.486 41 H CB 0.665 29.376 29.762 -1.752 0.000 1.507 41 H HN 0.364 nan 8.280 nan 0.000 0.508 42 N N 4.747 123.015 118.700 -0.720 0.000 2.843 42 N HA 0.068 5.237 4.740 0.716 0.000 0.284 42 N C -1.567 173.917 175.510 -0.044 0.000 1.274 42 N CA -0.222 52.679 53.050 -0.249 0.000 1.045 42 N CB -0.433 38.248 38.487 0.323 0.000 1.370 42 N HN 0.410 nan 8.380 nan 0.000 0.525 43 F N -2.950 116.885 119.950 -0.193 0.000 2.829 43 F HA 0.318 5.258 4.527 0.689 0.000 0.319 43 F C -1.567 174.164 175.800 -0.115 0.000 1.153 43 F CA -1.552 56.383 58.000 -0.109 0.000 0.912 43 F CB 0.482 39.452 39.000 -0.051 0.000 1.292 43 F HN -0.240 nan 8.300 nan 0.000 0.447 44 D N 1.666 122.160 120.400 0.157 0.000 2.427 44 D HA 0.260 5.330 4.640 0.716 0.000 0.226 44 D C -0.192 176.205 176.300 0.161 0.000 1.076 44 D CA -0.360 53.674 54.000 0.056 0.000 0.849 44 D CB 0.736 41.531 40.800 -0.007 0.000 1.052 44 D HN 0.685 nan 8.370 nan 0.000 0.515 45 N N 3.052 121.861 118.700 0.181 0.000 2.238 45 N HA 0.194 5.364 4.740 0.716 0.000 0.222 45 N C 1.125 176.660 175.510 0.043 0.000 1.133 45 N CA 0.207 53.359 53.050 0.170 0.000 0.854 45 N CB 0.713 39.383 38.487 0.306 0.000 1.041 45 N HN 0.541 nan 8.380 nan 0.000 0.510 46 G N -0.204 108.573 108.800 -0.040 0.000 2.253 46 G HA2 -0.307 4.083 3.960 0.716 0.000 0.209 46 G HA3 -0.307 4.083 3.960 0.716 0.000 0.209 46 G C 0.876 175.646 174.900 -0.216 0.000 0.997 46 G CA 0.413 45.459 45.100 -0.090 0.000 0.640 46 G HN 0.570 nan 8.290 nan 0.000 0.496 47 T N -0.443 113.897 114.554 -0.356 0.000 3.107 47 T HA 0.509 5.289 4.350 0.716 0.000 0.249 47 T C 1.793 176.256 174.700 -0.395 0.000 1.096 47 T CA 1.362 63.142 62.100 -0.533 0.000 1.012 47 T CB 0.544 68.835 68.868 -0.962 0.000 0.977 47 T HN 2.364 nan 8.240 nan 0.000 0.527 48 G N 1.538 110.168 108.800 -0.283 0.000 2.795 48 G HA2 -0.025 4.365 3.960 0.716 0.000 0.664 48 G HA3 -0.025 4.365 3.960 0.716 0.000 0.664 48 G C -0.824 173.898 174.900 -0.295 0.000 1.381 48 G CA -0.586 44.373 45.100 -0.234 0.000 0.853 48 G HN 0.394 nan 8.290 nan 0.000 0.545 49 I N 0.508 120.940 120.570 -0.231 0.000 2.353 49 I HA 0.467 5.067 4.170 0.716 0.000 0.293 49 I C 0.810 176.811 176.117 -0.193 0.000 0.992 49 I CA -0.712 60.439 61.300 -0.249 0.000 1.268 49 I CB 1.159 39.073 38.000 -0.143 0.000 1.387 49 I HN 0.444 nan 8.210 nan 0.000 0.478 50 I N 5.639 126.104 120.570 -0.175 0.000 2.355 50 I HA 0.229 4.829 4.170 0.716 0.000 0.288 50 I C 0.134 176.404 176.117 0.255 0.000 0.999 50 I CA -1.037 60.272 61.300 0.014 0.000 1.163 50 I CB 1.133 39.157 38.000 0.040 0.000 1.316 50 I HN 0.374 nan 8.210 nan 0.000 0.454 51 K N 4.840 125.260 120.400 0.034 0.000 2.436 51 K HA 0.138 4.888 4.320 0.716 0.000 0.275 51 K C 0.956 177.650 176.600 0.156 0.000 0.999 51 K CA -0.046 56.197 56.287 -0.072 0.000 0.980 51 K CB 0.570 32.879 32.500 -0.318 0.000 0.919 51 K HN 0.530 nan 8.250 nan 0.000 0.484 52 L N 2.280 123.622 121.223 0.199 0.000 2.043 52 L HA -0.294 4.476 4.340 0.716 0.000 0.212 52 L C 1.622 178.494 176.870 0.004 0.000 1.075 52 L CA 1.648 56.454 54.840 -0.058 0.000 0.752 52 L CB -0.297 41.604 42.059 -0.263 0.000 0.891 52 L HN 0.628 nan 8.230 nan 0.000 0.432 53 K N -0.499 119.906 120.400 0.009 0.000 2.439 53 K HA -0.107 4.643 4.320 0.716 0.000 0.197 53 K C 0.754 177.378 176.600 0.039 0.000 1.041 53 K CA 0.669 56.955 56.287 -0.002 0.000 0.970 53 K CB -0.001 32.389 32.500 -0.183 0.000 0.773 53 K HN 0.296 nan 8.250 nan 0.000 0.479 54 D N 0.253 120.683 120.400 0.050 0.000 2.349 54 D HA 0.014 5.084 4.640 0.716 0.000 0.214 54 D C -0.093 176.290 176.300 0.138 0.000 1.063 54 D CA 0.117 54.161 54.000 0.074 0.000 0.847 54 D CB 0.407 41.236 40.800 0.048 0.000 0.933 54 D HN -0.169 nan 8.370 nan 0.000 0.513 55 V N 1.499 121.506 119.914 0.155 0.000 2.585 55 V HA -0.026 4.524 4.120 0.716 0.000 0.296 55 V C 0.974 177.225 176.094 0.261 0.000 1.035 55 V CA -0.286 62.146 62.300 0.220 0.000 1.084 55 V CB 1.177 33.090 31.823 0.150 0.000 0.953 55 V HN 0.081 nan 8.190 nan 0.000 0.483 56 S N 7.784 123.713 115.700 0.382 0.000 2.563 56 S HA 0.068 4.967 4.470 0.716 0.000 0.294 56 S C -0.765 173.986 174.600 0.251 0.000 1.279 56 S CA -0.686 57.682 58.200 0.280 0.000 1.069 56 S CB 0.643 64.023 63.200 0.301 0.000 0.828 56 S HN 0.725 nan 8.310 nan 0.000 0.497 57 P HA -0.003 nan 4.420 nan 0.000 0.230 57 P C 0.637 177.964 177.300 0.045 0.000 1.158 57 P CA 0.707 63.854 63.100 0.078 0.000 0.769 57 P CB 0.117 31.833 31.700 0.028 0.000 0.807 58 K N -0.938 119.443 120.400 -0.032 0.000 2.209 58 K HA -0.095 4.655 4.320 0.716 0.000 0.204 58 K C 0.478 176.992 176.600 -0.143 0.000 1.048 58 K CA 0.700 56.902 56.287 -0.141 0.000 0.940 58 K CB -0.468 31.869 32.500 -0.273 0.000 0.729 58 K HN 0.233 nan 8.250 nan 0.000 0.451 59 W N 1.568 122.930 121.300 0.104 0.000 2.304 59 W HA 0.060 5.162 4.660 0.737 0.000 0.313 59 W C 0.706 177.251 176.519 0.044 0.000 1.323 59 W CA -0.578 56.822 57.345 0.092 0.000 1.223 59 W CB 0.574 30.084 29.460 0.085 0.000 1.237 59 W HN 0.023 nan 8.180 nan 0.000 0.535 60 D N 1.690 122.241 120.400 0.252 0.000 2.240 60 D HA -0.003 5.066 4.640 0.716 0.000 0.206 60 D C 0.096 176.465 176.300 0.115 0.000 0.963 60 D CA 0.941 55.019 54.000 0.129 0.000 0.863 60 D CB 0.460 41.301 40.800 0.068 0.000 0.973 60 D HN 0.026 nan 8.370 nan 0.000 0.501 61 V N 1.480 121.483 119.914 0.149 0.000 2.709 61 V HA 0.379 4.928 4.120 0.716 0.000 0.308 61 V C -0.344 175.768 176.094 0.031 0.000 1.062 61 V CA -0.745 61.605 62.300 0.083 0.000 0.901 61 V CB 2.804 34.696 31.823 0.114 0.000 1.003 61 V HN -0.108 nan 8.190 nan 0.000 0.425 62 I N 3.761 124.304 120.570 -0.045 0.000 2.382 62 I HA 0.421 5.021 4.170 0.716 0.000 0.286 62 I C -0.517 175.512 176.117 -0.147 0.000 1.002 62 I CA -0.488 60.736 61.300 -0.128 0.000 1.135 62 I CB 1.588 39.495 38.000 -0.155 0.000 1.288 62 I HN 0.520 nan 8.210 nan 0.000 0.448 63 N N 6.283 124.837 118.700 -0.242 0.000 2.469 63 N HA 0.195 5.365 4.740 0.716 0.000 0.239 63 N C -0.438 175.018 175.510 -0.090 0.000 1.053 63 N CA -0.271 52.606 53.050 -0.287 0.000 0.937 63 N CB 1.342 39.365 38.487 -0.774 0.000 1.163 63 N HN 0.225 nan 8.380 nan 0.000 0.509 64 V N 1.774 121.682 119.914 -0.009 0.000 2.485 64 V HA 0.071 4.621 4.120 0.716 0.000 0.287 64 V C 0.417 176.570 176.094 0.098 0.000 1.022 64 V CA 0.222 62.638 62.300 0.192 0.000 1.067 64 V CB 0.155 32.089 31.823 0.186 0.000 0.967 64 V HN 0.508 nan 8.190 nan 0.000 0.479 65 S N 5.943 121.711 115.700 0.113 0.000 2.596 65 S HA 0.791 5.690 4.470 0.716 0.000 0.318 65 S C -0.829 173.826 174.600 0.093 0.000 1.097 65 S CA -0.360 57.595 58.200 -0.407 0.000 1.080 65 S CB 0.765 63.402 63.200 -0.937 0.000 0.991 65 S HN 0.470 nan 8.310 nan 0.000 0.471 66 F N 0.331 120.582 119.950 0.501 0.000 2.643 66 F HA 0.657 5.443 4.527 0.431 0.000 0.314 66 F C 0.813 176.815 175.800 0.337 0.000 1.096 66 F CA -0.979 57.230 58.000 0.348 0.000 0.953 66 F CB 1.378 40.530 39.000 0.254 0.000 1.345 66 F HN 0.615 nan 8.300 nan 0.000 0.468 67 G N 0.947 109.995 108.800 0.414 0.000 2.380 67 G HA2 0.527 4.917 3.960 0.716 0.000 0.262 67 G HA3 0.527 4.917 3.960 0.716 0.000 0.262 67 G C -0.979 174.091 174.900 0.283 0.000 1.243 67 G CA -0.178 45.113 45.100 0.318 0.000 0.865 67 G HN 0.588 nan 8.290 nan 0.000 0.513 68 E N 0.190 120.534 120.200 0.241 0.000 2.392 68 E HA 0.547 5.326 4.350 0.716 0.000 0.269 68 E C -0.364 176.315 176.600 0.131 0.000 0.924 68 E CA -0.844 55.652 56.400 0.160 0.000 0.784 68 E CB 2.214 31.992 29.700 0.131 0.000 1.292 68 E HN 0.572 nan 8.360 nan 0.000 0.447 69 T N -1.811 112.799 114.554 0.094 0.000 2.940 69 T HA 0.712 5.492 4.350 0.716 0.000 0.288 69 T C 0.371 175.106 174.700 0.058 0.000 1.033 69 T CA -0.640 61.513 62.100 0.087 0.000 1.033 69 T CB 1.754 70.673 68.868 0.085 0.000 1.079 69 T HN 0.510 nan 8.240 nan 0.000 0.496 70 G N -0.040 108.793 108.800 0.056 0.000 2.890 70 G HA2 0.533 4.922 3.960 0.716 0.000 0.189 70 G HA3 0.533 4.922 3.960 0.716 0.000 0.189 70 G C 1.223 176.142 174.900 0.032 0.000 1.342 70 G CA -0.316 44.808 45.100 0.039 0.000 1.026 70 G HN 1.018 nan 8.290 nan 0.000 0.579 71 G N 0.780 109.596 108.800 0.026 0.000 2.624 71 G HA2 -0.342 4.048 3.960 0.716 0.000 0.221 71 G HA3 -0.342 4.048 3.960 0.716 0.000 0.221 71 G C 1.296 176.210 174.900 0.023 0.000 1.169 71 G CA 2.017 47.130 45.100 0.021 0.000 0.771 71 G HN 0.707 nan 8.290 nan 0.000 0.598 72 D N -0.385 120.033 120.400 0.031 0.000 2.363 72 D HA -0.043 5.027 4.640 0.716 0.000 0.226 72 D C 1.209 177.530 176.300 0.035 0.000 1.020 72 D CA -0.009 54.011 54.000 0.032 0.000 0.892 72 D CB -0.233 40.590 40.800 0.039 0.000 0.900 72 D HN 0.114 nan 8.370 nan 0.000 0.531 73 R N -0.571 119.950 120.500 0.036 0.000 3.701 73 R HA -0.192 4.577 4.340 0.716 0.000 0.276 73 R C 0.769 177.096 176.300 0.045 0.000 1.150 73 R CA 1.131 57.250 56.100 0.032 0.000 0.763 73 R CB -2.950 27.355 30.300 0.009 0.000 1.147 73 R HN 0.591 nan 8.270 nan 0.000 0.489 74 S N -4.584 111.167 115.700 0.084 0.000 2.692 74 S HA 0.095 4.995 4.470 0.716 0.000 0.269 74 S C 0.486 175.217 174.600 0.219 0.000 1.080 74 S CA -0.192 58.088 58.200 0.133 0.000 1.058 74 S CB 0.844 64.099 63.200 0.091 0.000 0.982 74 S HN 0.072 nan 8.310 nan 0.000 0.534 75 T N 3.372 118.015 114.554 0.149 0.000 2.728 75 T HA 0.592 5.371 4.350 0.716 0.000 0.296 75 T C -0.401 174.382 174.700 0.139 0.000 0.940 75 T CA -0.212 61.967 62.100 0.133 0.000 1.013 75 T CB 1.333 70.257 68.868 0.092 0.000 0.912 75 T HN 0.173 nan 8.240 nan 0.000 0.484 76 V N 4.831 124.828 119.914 0.138 0.000 2.498 76 V HA 0.310 4.860 4.120 0.716 0.000 0.279 76 V C 0.404 176.584 176.094 0.142 0.000 1.048 76 V CA -0.443 61.941 62.300 0.141 0.000 0.967 76 V CB 1.053 32.943 31.823 0.112 0.000 0.988 76 V HN 0.836 nan 8.190 nan 0.000 0.473 77 E N 3.456 123.757 120.200 0.168 0.000 2.263 77 E HA 0.715 5.494 4.350 0.716 0.000 0.264 77 E C -1.432 175.342 176.600 0.289 0.000 0.923 77 E CA -0.629 55.886 56.400 0.192 0.000 0.802 77 E CB 2.902 32.682 29.700 0.132 0.000 1.228 77 E HN 0.528 nan 8.360 nan 0.000 0.417 78 F N 0.958 120.977 119.950 0.115 0.000 2.623 78 F HA 0.384 5.345 4.527 0.724 0.000 0.323 78 F C -1.521 174.311 175.800 0.053 0.000 1.158 78 F CA -0.342 57.706 58.000 0.080 0.000 1.030 78 F CB 1.818 40.867 39.000 0.082 0.000 1.280 78 F HN 0.339 nan 8.300 nan 0.000 0.474 79 S N 7.438 122.659 115.700 -0.798 0.000 2.594 79 S HA 0.673 5.573 4.470 0.716 0.000 0.296 79 S C -2.954 170.991 174.600 -1.091 0.000 1.124 79 S CA -1.607 56.193 58.200 -0.667 0.000 1.011 79 S CB 1.639 64.674 63.200 -0.275 0.000 1.016 79 S HN 0.454 nan 8.310 nan 0.000 0.485 80 P HA 0.036 nan 4.420 nan 0.000 0.266 80 P C 0.885 177.836 177.300 -0.582 0.000 1.195 80 P CA -0.147 62.265 63.100 -1.147 0.000 0.768 80 P CB 0.849 31.763 31.700 -1.311 0.000 0.838 81 V N 3.031 122.730 119.914 -0.359 0.000 2.970 81 V HA -0.086 4.464 4.120 0.716 0.000 0.260 81 V C 0.312 176.439 176.094 0.055 0.000 1.100 81 V CA 1.387 63.632 62.300 -0.092 0.000 1.122 81 V CB -1.119 30.703 31.823 -0.001 0.000 0.721 81 V HN 0.628 nan 8.190 nan 0.000 0.483 82 Y N -2.069 118.230 120.300 -0.002 0.000 2.553 82 Y HA 0.759 5.738 4.550 0.715 0.000 0.347 82 Y C -0.038 175.911 175.900 0.080 0.000 1.019 82 Y CA -0.883 57.250 58.100 0.056 0.000 1.032 82 Y CB 1.027 39.557 38.460 0.117 0.000 1.284 82 Y HN 0.295 nan 8.280 nan 0.000 0.466 83 G N 1.206 110.125 108.800 0.199 0.000 2.829 83 G HA2 0.115 4.505 3.960 0.716 0.000 0.628 83 G HA3 0.115 4.505 3.960 0.716 0.000 0.628 83 G C -0.266 174.663 174.900 0.049 0.000 1.412 83 G CA -0.434 44.750 45.100 0.142 0.000 0.864 83 G HN 1.601 nan 8.290 nan 0.000 0.544 84 T N -1.866 112.733 114.554 0.075 0.000 2.788 84 T HA 0.492 5.271 4.350 0.716 0.000 0.287 84 T C 1.130 175.895 174.700 0.108 0.000 1.007 84 T CA 0.651 62.791 62.100 0.066 0.000 1.005 84 T CB 1.069 69.974 68.868 0.061 0.000 1.012 84 T HN 0.483 nan 8.240 nan 0.000 0.530 85 D N 0.961 121.434 120.400 0.122 0.000 2.133 85 D HA -0.095 4.974 4.640 0.716 0.000 0.195 85 D C 2.349 178.759 176.300 0.184 0.000 0.997 85 D CA 1.827 55.961 54.000 0.224 0.000 0.840 85 D CB -0.866 39.990 40.800 0.093 0.000 0.947 85 D HN 0.746 nan 8.370 nan 0.000 0.452 86 A N 1.133 124.003 122.820 0.083 0.000 1.902 86 A HA -0.200 4.550 4.320 0.716 0.000 0.217 86 A C 1.867 179.502 177.584 0.084 0.000 1.181 86 A CA 1.738 53.807 52.037 0.054 0.000 0.623 86 A CB -0.421 18.595 19.000 0.027 0.000 0.818 86 A HN 0.058 nan 8.150 nan 0.000 0.443 87 D N -1.107 119.357 120.400 0.107 0.000 2.104 87 D HA -0.153 4.916 4.640 0.716 0.000 0.194 87 D C 1.657 178.035 176.300 0.129 0.000 0.994 87 D CA 1.346 55.413 54.000 0.113 0.000 0.830 87 D CB -0.413 40.469 40.800 0.137 0.000 0.959 87 D HN 0.435 nan 8.370 nan 0.000 0.452 88 F N 1.801 121.746 119.950 -0.010 0.000 2.102 88 F HA -0.124 4.826 4.527 0.705 0.000 0.298 88 F C 2.335 178.138 175.800 0.005 0.000 1.105 88 F CA 1.334 59.296 58.000 -0.064 0.000 1.239 88 F CB -0.101 38.861 39.000 -0.064 0.000 0.991 88 F HN -0.206 nan 8.300 nan 0.000 0.474 89 K N -0.603 119.908 120.400 0.185 0.000 2.103 89 K HA -0.209 4.541 4.320 0.716 0.000 0.207 89 K C 2.472 179.026 176.600 -0.077 0.000 1.048 89 K CA 1.567 57.871 56.287 0.029 0.000 0.930 89 K CB -0.475 32.037 32.500 0.020 0.000 0.716 89 K HN 0.278 nan 8.250 nan 0.000 0.444 90 S N 0.642 116.322 115.700 -0.032 0.000 2.368 90 S HA -0.144 4.755 4.470 0.716 0.000 0.224 90 S C 1.346 175.921 174.600 -0.041 0.000 1.029 90 S CA 1.656 59.841 58.200 -0.025 0.000 0.988 90 S CB -0.331 62.871 63.200 0.004 0.000 0.838 90 S HN 0.364 nan 8.310 nan 0.000 0.462 91 D N 1.192 121.534 120.400 -0.097 0.000 2.144 91 D HA -0.012 5.058 4.640 0.716 0.000 0.199 91 D C 1.861 178.067 176.300 -0.157 0.000 0.984 91 D CA 0.959 54.892 54.000 -0.112 0.000 0.834 91 D CB -0.351 40.361 40.800 -0.148 0.000 0.955 91 D HN 0.458 nan 8.370 nan 0.000 0.465 92 I N 0.600 120.973 120.570 -0.329 0.000 2.179 92 I HA -0.245 4.355 4.170 0.716 0.000 0.242 92 I C 2.279 178.292 176.117 -0.174 0.000 1.088 92 I CA 0.795 61.896 61.300 -0.331 0.000 1.357 92 I CB -0.155 37.571 38.000 -0.457 0.000 1.051 92 I HN -0.104 nan 8.210 nan 0.000 0.409 93 S N -0.034 115.594 115.700 -0.120 0.000 2.383 93 S HA -0.253 4.647 4.470 0.716 0.000 0.229 93 S C 1.915 176.497 174.600 -0.031 0.000 1.030 93 S CA 1.442 59.601 58.200 -0.069 0.000 1.002 93 S CB -0.479 62.697 63.200 -0.041 0.000 0.829 93 S HN 0.462 nan 8.310 nan 0.000 0.467 94 Y N 2.230 122.466 120.300 -0.107 0.000 2.114 94 Y HA -0.098 4.880 4.550 0.714 0.000 0.284 94 Y C 1.910 177.761 175.900 -0.082 0.000 1.143 94 Y CA 1.332 59.383 58.100 -0.081 0.000 1.135 94 Y CB -0.515 37.901 38.460 -0.073 0.000 0.980 94 Y HN 0.124 nan 8.280 nan 0.000 0.499 95 L N 0.289 121.458 121.223 -0.090 0.000 2.042 95 L HA -0.280 4.490 4.340 0.716 0.000 0.210 95 L C 2.478 179.229 176.870 -0.198 0.000 1.076 95 L CA 1.872 56.610 54.840 -0.170 0.000 0.749 95 L CB -0.583 41.414 42.059 -0.103 0.000 0.893 95 L HN 0.212 nan 8.230 nan 0.000 0.432 96 K N -0.202 120.104 120.400 -0.157 0.000 2.147 96 K HA -0.155 4.595 4.320 0.716 0.000 0.205 96 K C 2.299 178.816 176.600 -0.139 0.000 1.049 96 K CA 1.655 57.866 56.287 -0.127 0.000 0.936 96 K CB -0.192 32.245 32.500 -0.104 0.000 0.722 96 K HN 0.386 nan 8.250 nan 0.000 0.446 97 S N 0.937 116.528 115.700 -0.182 0.000 2.447 97 S HA -0.049 4.850 4.470 0.716 0.000 0.233 97 S C 1.513 175.987 174.600 -0.210 0.000 1.006 97 S CA 0.842 58.935 58.200 -0.178 0.000 0.957 97 S CB 0.051 63.142 63.200 -0.181 0.000 0.773 97 S HN 0.070 nan 8.310 nan 0.000 0.507 98 K N 0.828 121.059 120.400 -0.282 0.000 2.458 98 K HA 0.259 5.009 4.320 0.716 0.000 0.194 98 K C 1.397 177.918 176.600 -0.133 0.000 1.024 98 K CA 0.591 56.737 56.287 -0.234 0.000 1.108 98 K CB -0.241 32.075 32.500 -0.306 0.000 0.846 98 K HN 0.620 nan 8.250 nan 0.000 0.518 99 G N 1.550 110.283 108.800 -0.111 0.000 2.176 99 G HA2 -0.230 4.160 3.960 0.716 0.000 0.253 99 G HA3 -0.230 4.160 3.960 0.716 0.000 0.253 99 G C 0.029 174.898 174.900 -0.052 0.000 0.979 99 G CA -0.043 45.017 45.100 -0.068 0.000 0.641 99 G HN 0.154 nan 8.290 nan 0.000 0.530 100 K N 0.575 120.936 120.400 -0.065 0.000 2.202 100 K HA 0.540 5.290 4.320 0.716 0.000 0.264 100 K C 0.332 176.905 176.600 -0.045 0.000 1.010 100 K CA -0.166 56.098 56.287 -0.038 0.000 0.940 100 K CB 0.781 33.259 32.500 -0.037 0.000 0.983 100 K HN 0.129 nan 8.250 nan 0.000 0.475 101 K N 1.222 121.608 120.400 -0.024 0.000 2.182 101 K HA 0.390 5.139 4.320 0.716 0.000 0.262 101 K C -0.601 175.971 176.600 -0.047 0.000 0.957 101 K CA -0.877 55.388 56.287 -0.036 0.000 0.842 101 K CB 1.755 34.245 32.500 -0.016 0.000 1.099 101 K HN 0.214 nan 8.250 nan 0.000 0.438 102 V N 3.082 122.963 119.914 -0.056 0.000 2.378 102 V HA 0.335 4.885 4.120 0.716 0.000 0.288 102 V C -0.170 175.957 176.094 0.055 0.000 1.016 102 V CA -0.964 61.316 62.300 -0.033 0.000 0.840 102 V CB 1.669 33.440 31.823 -0.086 0.000 0.994 102 V HN 0.391 nan 8.190 nan 0.000 0.431 103 V N 5.658 125.558 119.914 -0.023 0.000 2.628 103 V HA 0.477 5.027 4.120 0.716 0.000 0.306 103 V C -0.363 175.541 176.094 -0.317 0.000 1.045 103 V CA -0.783 61.433 62.300 -0.140 0.000 0.905 103 V CB 2.094 33.822 31.823 -0.158 0.000 0.997 103 V HN 0.698 nan 8.190 nan 0.000 0.436 104 L N 4.099 124.936 121.223 -0.643 0.000 2.260 104 L HA 0.512 5.282 4.340 0.716 0.000 0.289 104 L C 0.328 177.003 176.870 -0.326 0.000 1.057 104 L CA 0.728 55.050 54.840 -0.864 0.000 0.811 104 L CB 1.248 42.457 42.059 -1.416 0.000 1.184 104 L HN 0.693 nan 8.230 nan 0.000 0.429 105 S N 5.765 121.400 115.700 -0.108 0.000 2.475 105 S HA 0.587 5.487 4.470 0.716 0.000 0.281 105 S C -0.206 174.594 174.600 0.334 0.000 1.198 105 S CA -0.599 57.719 58.200 0.197 0.000 1.063 105 S CB 0.107 63.567 63.200 0.434 0.000 0.972 105 S HN 0.530 nan 8.310 nan 0.000 0.486 106 I N 5.181 125.919 120.570 0.281 0.000 2.321 106 I HA 0.662 5.262 4.170 0.716 0.000 0.291 106 I C 0.952 177.172 176.117 0.173 0.000 0.998 106 I CA 0.024 61.471 61.300 0.244 0.000 1.227 106 I CB 1.040 39.177 38.000 0.227 0.000 1.368 106 I HN 0.912 nan 8.210 nan 0.000 0.466 107 G N 3.925 112.749 108.800 0.040 0.000 2.439 107 G HA2 0.324 4.714 3.960 0.716 0.000 0.186 107 G HA3 0.324 4.714 3.960 0.716 0.000 0.186 107 G C -0.313 174.174 174.900 -0.688 0.000 1.260 107 G CA -0.089 44.829 45.100 -0.303 0.000 1.020 107 G HN 0.725 nan 8.290 nan 0.000 0.470 108 G N -1.345 106.632 108.800 -1.371 0.000 3.110 108 G HA2 0.410 4.800 3.960 0.716 0.000 0.207 108 G HA3 0.410 4.800 3.960 0.716 0.000 0.207 108 G C 1.205 175.733 174.900 -0.621 0.000 1.841 108 G CA 1.343 45.800 45.100 -1.071 0.000 0.751 108 G HN 0.846 nan 8.290 nan 0.000 0.771 109 Q N -0.062 119.411 119.800 -0.544 0.000 2.182 109 Q HA -0.206 4.564 4.340 0.716 0.000 0.213 109 Q C 0.776 176.619 176.000 -0.261 0.000 1.000 109 Q CA 2.033 57.637 55.803 -0.332 0.000 0.889 109 Q CB -0.137 28.436 28.738 -0.275 0.000 0.932 109 Q HN 0.413 nan 8.270 nan 0.000 0.415 110 N N -0.333 118.196 118.700 -0.284 0.000 2.275 110 N HA 0.225 5.395 4.740 0.716 0.000 0.236 110 N C -0.676 174.734 175.510 -0.167 0.000 1.154 110 N CA 0.553 53.490 53.050 -0.190 0.000 0.866 110 N CB 1.304 39.694 38.487 -0.163 0.000 1.093 110 N HN 0.203 nan 8.380 nan 0.000 0.515 111 G N -0.333 108.335 108.800 -0.220 0.000 2.448 111 G HA2 0.628 5.018 3.960 0.716 0.000 0.324 111 G HA3 0.628 5.018 3.960 0.716 0.000 0.324 111 G C -1.021 173.808 174.900 -0.119 0.000 1.203 111 G CA -0.361 44.650 45.100 -0.148 0.000 0.954 111 G HN -0.048 nan 8.290 nan 0.000 0.480 112 V N 1.266 121.143 119.914 -0.062 0.000 2.711 112 V HA 0.444 4.994 4.120 0.716 0.000 0.304 112 V C -0.691 175.381 176.094 -0.036 0.000 1.097 112 V CA -0.680 61.584 62.300 -0.060 0.000 0.906 112 V CB 1.863 33.656 31.823 -0.049 0.000 1.015 112 V HN 0.623 nan 8.190 nan 0.000 0.427 113 V N 6.112 125.983 119.914 -0.072 0.000 2.444 113 V HA 0.565 5.114 4.120 0.716 0.000 0.294 113 V C -0.518 175.488 176.094 -0.147 0.000 1.022 113 V CA -0.436 61.800 62.300 -0.106 0.000 0.850 113 V CB 1.827 33.528 31.823 -0.203 0.000 0.992 113 V HN 0.672 nan 8.190 nan 0.000 0.426 114 L N 6.385 127.542 121.223 -0.109 0.000 2.343 114 L HA 0.576 5.346 4.340 0.716 0.000 0.278 114 L C -0.648 176.162 176.870 -0.099 0.000 0.996 114 L CA -0.387 54.398 54.840 -0.091 0.000 0.831 114 L CB 1.714 43.751 42.059 -0.038 0.000 1.232 114 L HN 0.486 nan 8.230 nan 0.000 0.413 115 L N 5.430 126.580 121.223 -0.123 0.000 2.599 115 L HA 0.300 5.070 4.340 0.716 0.000 0.241 115 L C -1.537 175.299 176.870 -0.056 0.000 1.207 115 L CA -1.188 53.592 54.840 -0.102 0.000 0.987 115 L CB 0.749 42.708 42.059 -0.166 0.000 1.318 115 L HN 0.387 nan 8.230 nan 0.000 0.458 116 P HA -0.063 nan 4.420 nan 0.000 0.225 116 P C -0.337 176.957 177.300 -0.010 0.000 1.156 116 P CA 1.021 64.111 63.100 -0.016 0.000 0.787 116 P CB 0.176 31.871 31.700 -0.008 0.000 0.802 117 D N -3.096 117.299 120.400 -0.007 0.000 2.677 117 D HA 0.033 5.103 4.640 0.716 0.000 0.298 117 D C 0.597 176.900 176.300 0.005 0.000 1.250 117 D CA -0.868 53.132 54.000 0.000 0.000 0.888 117 D CB -0.600 40.202 40.800 0.003 0.000 1.397 117 D HN -0.348 nan 8.370 nan 0.000 0.461 118 N N -0.596 118.109 118.700 0.010 0.000 2.223 118 N HA -0.190 4.980 4.740 0.716 0.000 0.185 118 N C 1.656 177.180 175.510 0.023 0.000 1.016 118 N CA 1.338 54.397 53.050 0.016 0.000 0.863 118 N CB -0.041 38.453 38.487 0.013 0.000 0.983 118 N HN 0.530 nan 8.380 nan 0.000 0.429 119 A N 0.947 123.779 122.820 0.020 0.000 1.902 119 A HA -0.030 4.720 4.320 0.716 0.000 0.217 119 A C 2.377 179.983 177.584 0.037 0.000 1.181 119 A CA 1.834 53.886 52.037 0.025 0.000 0.623 119 A CB -0.817 18.195 19.000 0.019 0.000 0.818 119 A HN 0.416 nan 8.150 nan 0.000 0.443 120 A N -0.309 122.531 122.820 0.033 0.000 1.898 120 A HA -0.151 4.599 4.320 0.716 0.000 0.216 120 A C 2.140 179.769 177.584 0.076 0.000 1.181 120 A CA 1.949 54.012 52.037 0.044 0.000 0.620 120 A CB -0.481 18.527 19.000 0.015 0.000 0.819 120 A HN 0.549 nan 8.150 nan 0.000 0.442 121 K N -0.472 119.962 120.400 0.058 0.000 2.063 121 K HA -0.233 4.516 4.320 0.716 0.000 0.208 121 K C 1.287 177.975 176.600 0.147 0.000 1.048 121 K CA 1.877 58.223 56.287 0.098 0.000 0.928 121 K CB -0.235 32.299 32.500 0.056 0.000 0.713 121 K HN 0.378 nan 8.250 nan 0.000 0.442 122 D N 0.185 120.638 120.400 0.088 0.000 2.117 122 D HA -0.109 4.960 4.640 0.716 0.000 0.198 122 D C 2.034 178.378 176.300 0.074 0.000 0.982 122 D CA 0.987 55.026 54.000 0.065 0.000 0.828 122 D CB -0.058 40.762 40.800 0.034 0.000 0.967 122 D HN 0.241 nan 8.370 nan 0.000 0.464 123 R N -0.399 120.156 120.500 0.091 0.000 2.081 123 R HA -0.116 4.654 4.340 0.716 0.000 0.235 123 R C 2.253 178.631 176.300 0.130 0.000 1.131 123 R CA 0.716 56.872 56.100 0.093 0.000 0.960 123 R CB -0.473 29.882 30.300 0.092 0.000 0.856 123 R HN 0.198 nan 8.270 nan 0.000 0.436 124 F N 1.666 121.629 119.950 0.022 0.000 2.075 124 F HA -0.160 4.781 4.527 0.691 0.000 0.297 124 F C 2.045 177.866 175.800 0.035 0.000 1.113 124 F CA 1.365 59.383 58.000 0.030 0.000 1.218 124 F CB -0.293 38.719 39.000 0.021 0.000 0.984 124 F HN -0.146 nan 8.300 nan 0.000 0.472 125 I N 0.525 121.107 120.570 0.021 0.000 2.163 125 I HA -0.388 4.212 4.170 0.716 0.000 0.243 125 I C 2.079 178.129 176.117 -0.112 0.000 1.085 125 I CA 2.141 63.388 61.300 -0.089 0.000 1.347 125 I CB -0.828 37.172 38.000 0.000 0.000 1.044 125 I HN 0.250 nan 8.210 nan 0.000 0.408 126 N N 0.278 118.944 118.700 -0.057 0.000 2.084 126 N HA -0.189 4.980 4.740 0.716 0.000 0.190 126 N C 2.019 177.512 175.510 -0.028 0.000 1.030 126 N CA 1.664 54.686 53.050 -0.046 0.000 0.849 126 N CB -0.090 38.386 38.487 -0.018 0.000 1.012 126 N HN 0.383 nan 8.380 nan 0.000 0.423 127 S N 1.018 116.700 115.700 -0.030 0.000 2.368 127 S HA -0.083 4.817 4.470 0.716 0.000 0.225 127 S C 1.910 176.498 174.600 -0.021 0.000 1.030 127 S CA 0.686 58.885 58.200 -0.003 0.000 0.999 127 S CB -0.387 62.823 63.200 0.016 0.000 0.844 127 S HN 0.147 nan 8.310 nan 0.000 0.459 128 I N 2.471 122.955 120.570 -0.144 0.000 2.179 128 I HA -0.151 4.449 4.170 0.716 0.000 0.242 128 I C 2.895 179.033 176.117 0.036 0.000 1.088 128 I CA 1.464 62.686 61.300 -0.132 0.000 1.357 128 I CB -1.633 36.166 38.000 -0.336 0.000 1.051 128 I HN 0.461 nan 8.210 nan 0.000 0.409 129 Q N -0.105 119.730 119.800 0.059 0.000 2.096 129 Q HA -0.205 4.565 4.340 0.716 0.000 0.204 129 Q C 2.436 178.567 176.000 0.218 0.000 0.982 129 Q CA 1.984 57.914 55.803 0.210 0.000 0.850 129 Q CB -0.238 28.546 28.738 0.076 0.000 0.901 129 Q HN 0.398 nan 8.270 nan 0.000 0.422 130 S N 0.525 116.303 115.700 0.129 0.000 2.359 130 S HA -0.141 4.759 4.470 0.716 0.000 0.224 130 S C 1.895 176.605 174.600 0.183 0.000 1.035 130 S CA 0.984 59.263 58.200 0.132 0.000 1.018 130 S CB -0.189 63.068 63.200 0.095 0.000 0.876 130 S HN 0.301 nan 8.310 nan 0.000 0.448 131 L N 0.712 122.069 121.223 0.224 0.000 2.046 131 L HA -0.071 4.699 4.340 0.716 0.000 0.208 131 L C 2.434 179.570 176.870 0.444 0.000 1.077 131 L CA 1.278 56.339 54.840 0.368 0.000 0.747 131 L CB -0.539 41.722 42.059 0.337 0.000 0.896 131 L HN 0.366 nan 8.230 nan 0.000 0.432 132 I N -0.099 120.680 120.570 0.349 0.000 2.163 132 I HA -0.330 4.270 4.170 0.716 0.000 0.243 132 I C 2.172 178.422 176.117 0.221 0.000 1.085 132 I CA 1.359 62.852 61.300 0.322 0.000 1.347 132 I CB -0.407 37.656 38.000 0.105 0.000 1.044 132 I HN 0.303 nan 8.210 nan 0.000 0.408 133 D N 0.747 121.290 120.400 0.237 0.000 2.097 133 D HA -0.220 4.850 4.640 0.716 0.000 0.195 133 D C 2.054 178.389 176.300 0.058 0.000 0.989 133 D CA 1.258 55.361 54.000 0.173 0.000 0.827 133 D CB -0.285 40.628 40.800 0.189 0.000 0.966 133 D HN 0.293 nan 8.370 nan 0.000 0.456 134 K N -0.396 120.024 120.400 0.033 0.000 2.063 134 K HA -0.175 4.575 4.320 0.716 0.000 0.208 134 K C 1.462 177.849 176.600 -0.355 0.000 1.048 134 K CA 1.264 57.447 56.287 -0.173 0.000 0.928 134 K CB -0.045 32.318 32.500 -0.229 0.000 0.713 134 K HN 0.179 nan 8.250 nan 0.000 0.442 135 Y N -1.278 118.980 120.300 -0.069 0.000 2.442 135 Y HA 0.272 5.257 4.550 0.724 0.000 0.250 135 Y C 1.092 176.738 175.900 -0.423 0.000 1.113 135 Y CA 0.243 58.173 58.100 -0.283 0.000 1.273 135 Y CB 1.393 39.545 38.460 -0.514 0.000 1.138 135 Y HN 0.285 nan 8.280 nan 0.000 0.522 136 G N 0.309 109.013 108.800 -0.159 0.000 2.149 136 G HA2 -0.291 4.099 3.960 0.716 0.000 0.235 136 G HA3 -0.291 4.099 3.960 0.716 0.000 0.235 136 G C -0.174 174.624 174.900 -0.171 0.000 1.018 136 G CA -0.492 44.528 45.100 -0.133 0.000 0.728 136 G HN 0.116 nan 8.290 nan 0.000 0.508 137 F N 0.637 120.561 119.950 -0.044 0.000 2.595 137 F HA 0.208 5.194 4.527 0.764 0.000 0.359 137 F C 1.604 177.295 175.800 -0.181 0.000 1.147 137 F CA 0.341 58.265 58.000 -0.127 0.000 1.341 137 F CB 0.535 39.448 39.000 -0.144 0.000 1.104 137 F HN 0.060 nan 8.300 nan 0.000 0.603 138 D N 0.970 121.368 120.400 -0.003 0.000 2.347 138 D HA 0.190 5.260 4.640 0.716 0.000 0.213 138 D C 1.040 177.106 176.300 -0.391 0.000 0.985 138 D CA 0.943 54.860 54.000 -0.139 0.000 0.879 138 D CB 0.400 41.131 40.800 -0.116 0.000 0.919 138 D HN 0.681 nan 8.370 nan 0.000 0.526 139 G N 0.355 108.866 108.800 -0.481 0.000 2.323 139 G HA2 0.369 4.759 3.960 0.716 0.000 0.291 139 G HA3 0.369 4.759 3.960 0.716 0.000 0.291 139 G C -1.633 172.933 174.900 -0.558 0.000 1.278 139 G CA -0.573 43.890 45.100 -1.062 0.000 0.860 139 G HN 0.105 nan 8.290 nan 0.000 0.504 140 I N -2.127 118.158 120.570 -0.476 0.000 2.828 140 I HA 0.856 5.456 4.170 0.716 0.000 0.302 140 I C -1.800 174.245 176.117 -0.121 0.000 1.101 140 I CA -1.034 60.148 61.300 -0.196 0.000 1.031 140 I CB 2.648 40.642 38.000 -0.010 0.000 1.231 140 I HN 0.487 nan 8.210 nan 0.000 0.427 141 D N 4.644 125.025 120.400 -0.032 0.000 2.502 141 D HA 0.453 5.522 4.640 0.716 0.000 0.249 141 D C -0.941 175.453 176.300 0.157 0.000 1.092 141 D CA -0.473 53.569 54.000 0.070 0.000 0.839 141 D CB 1.589 42.469 40.800 0.133 0.000 1.264 141 D HN 0.461 nan 8.370 nan 0.000 0.511 142 I N 3.717 124.382 120.570 0.159 0.000 2.291 142 I HA 0.206 4.806 4.170 0.716 0.000 0.292 142 I C 0.044 176.278 176.117 0.195 0.000 1.064 142 I CA -0.177 61.234 61.300 0.185 0.000 1.269 142 I CB 0.749 38.861 38.000 0.186 0.000 1.418 142 I HN 0.499 nan 8.210 nan 0.000 0.485 143 D N 7.044 127.549 120.400 0.174 0.000 2.963 143 D HA 0.290 5.360 4.640 0.716 0.000 0.361 143 D C -0.442 175.825 176.300 -0.055 0.000 1.317 143 D CA -0.175 53.884 54.000 0.099 0.000 0.832 143 D CB 0.127 41.080 40.800 0.255 0.000 1.135 143 D HN 0.337 nan 8.370 nan 0.000 0.476 144 L N 0.331 121.540 121.223 -0.023 0.000 2.265 144 L HA 0.575 5.344 4.340 0.716 0.000 0.288 144 L C 1.447 178.191 176.870 -0.210 0.000 1.058 144 L CA -0.534 54.243 54.840 -0.106 0.000 0.809 144 L CB 1.886 43.895 42.059 -0.083 0.000 1.179 144 L HN 0.234 nan 8.230 nan 0.000 0.429 145 G N 1.255 109.907 108.800 -0.246 0.000 3.774 145 G HA2 0.335 4.725 3.960 0.716 0.000 0.287 145 G HA3 0.335 4.725 3.960 0.716 0.000 0.287 145 G C -0.029 174.779 174.900 -0.153 0.000 1.030 145 G CA 0.205 45.150 45.100 -0.259 0.000 0.824 145 G HN 0.599 nan 8.290 nan 0.000 0.518 146 S N -2.682 112.914 115.700 -0.174 0.000 2.567 146 S HA 0.569 5.469 4.470 0.716 0.000 0.270 146 S C 0.631 175.120 174.600 -0.184 0.000 1.152 146 S CA 0.332 58.445 58.200 -0.145 0.000 0.835 146 S CB 1.318 64.469 63.200 -0.082 0.000 1.115 146 S HN 1.650 nan 8.310 nan 0.000 0.459 147 G N 0.409 109.100 108.800 -0.182 0.000 2.162 147 G HA2 -0.203 4.187 3.960 0.716 0.000 0.260 147 G HA3 -0.203 4.187 3.960 0.716 0.000 0.260 147 G C -0.128 174.638 174.900 -0.224 0.000 0.976 147 G CA 0.402 45.452 45.100 -0.083 0.000 0.655 147 G HN 1.078 nan 8.290 nan 0.000 0.533 148 I N 0.451 120.714 120.570 -0.511 0.000 2.354 148 I HA 0.572 5.172 4.170 0.716 0.000 0.286 148 I C -0.487 175.309 176.117 -0.535 0.000 1.007 148 I CA -0.969 60.100 61.300 -0.385 0.000 1.167 148 I CB 0.990 38.806 38.000 -0.307 0.000 1.320 148 I HN 0.067 nan 8.210 nan 0.000 0.458 149 Y N 5.229 125.530 120.300 0.002 0.000 2.504 149 Y HA 0.464 5.450 4.550 0.726 0.000 0.344 149 Y C -0.462 175.415 175.900 -0.037 0.000 1.023 149 Y CA -0.874 57.220 58.100 -0.011 0.000 1.020 149 Y CB 1.954 40.406 38.460 -0.014 0.000 1.282 149 Y HN 0.305 nan 8.280 nan 0.000 0.454 150 L N 3.771 125.047 121.223 0.088 0.000 2.315 150 L HA 0.279 5.048 4.340 0.716 0.000 0.283 150 L C -0.131 176.769 176.870 0.050 0.000 1.089 150 L CA -0.353 54.494 54.840 0.011 0.000 0.833 150 L CB 0.044 42.014 42.059 -0.148 0.000 1.170 150 L HN 0.627 nan 8.230 nan 0.000 0.442 151 N N 1.776 120.506 118.700 0.051 0.000 2.371 151 N HA 0.103 5.273 4.740 0.716 0.000 0.243 151 N C 0.418 175.950 175.510 0.036 0.000 1.287 151 N CA 0.044 53.116 53.050 0.036 0.000 0.911 151 N CB 0.617 39.122 38.487 0.030 0.000 1.142 151 N HN 0.665 nan 8.380 nan 0.000 0.451 152 G N 0.285 109.100 108.800 0.025 0.000 2.391 152 G HA2 -0.025 4.365 3.960 0.716 0.000 0.234 152 G HA3 -0.025 4.365 3.960 0.716 0.000 0.234 152 G C 0.578 175.502 174.900 0.040 0.000 1.284 152 G CA -0.103 45.015 45.100 0.031 0.000 0.873 152 G HN 0.776 nan 8.290 nan 0.000 0.549 153 N N -0.639 118.091 118.700 0.051 0.000 2.972 153 N HA -0.173 4.997 4.740 0.716 0.000 0.225 153 N C 0.013 175.567 175.510 0.074 0.000 0.883 153 N CA 1.396 54.478 53.050 0.053 0.000 1.010 153 N CB -0.710 37.797 38.487 0.034 0.000 1.052 153 N HN 0.659 nan 8.380 nan 0.000 0.598 154 D N 1.488 121.944 120.400 0.094 0.000 2.470 154 D HA 0.214 5.284 4.640 0.716 0.000 0.226 154 D C 1.191 177.646 176.300 0.257 0.000 1.196 154 D CA 0.520 54.601 54.000 0.134 0.000 0.979 154 D CB 0.200 41.064 40.800 0.106 0.000 1.059 154 D HN 0.414 nan 8.370 nan 0.000 0.515 155 T N -0.177 114.510 114.554 0.222 0.000 2.985 155 T HA 0.112 4.892 4.350 0.716 0.000 0.254 155 T C 0.617 175.345 174.700 0.046 0.000 1.021 155 T CA -0.552 61.687 62.100 0.233 0.000 0.957 155 T CB 0.196 69.125 68.868 0.101 0.000 1.047 155 T HN 0.124 nan 8.240 nan 0.000 0.511 156 N N 1.284 120.003 118.700 0.032 0.000 2.476 156 N HA 0.285 5.454 4.740 0.716 0.000 0.257 156 N C 0.398 175.841 175.510 -0.111 0.000 0.970 156 N CA -1.449 51.502 53.050 -0.166 0.000 0.938 156 N CB 1.119 39.498 38.487 -0.179 0.000 1.144 156 N HN 0.266 nan 8.380 nan 0.000 0.500 157 F N 3.141 122.999 119.950 -0.153 0.000 2.451 157 F HA 0.194 5.152 4.527 0.717 0.000 0.299 157 F C 1.174 176.931 175.800 -0.071 0.000 1.101 157 F CA 0.765 58.774 58.000 0.016 0.000 1.436 157 F CB -0.069 38.960 39.000 0.049 0.000 1.074 157 F HN 0.328 nan 8.300 nan 0.000 0.553 158 K N 0.102 120.085 120.400 -0.695 0.000 2.365 158 K HA 0.070 4.819 4.320 0.716 0.000 0.197 158 K C -0.107 176.434 176.600 -0.097 0.000 1.042 158 K CA 0.545 56.525 56.287 -0.512 0.000 0.987 158 K CB -0.130 31.921 32.500 -0.750 0.000 0.779 158 K HN 0.266 nan 8.250 nan 0.000 0.484 159 N N 1.512 120.161 118.700 -0.086 0.000 2.726 159 N HA 0.168 5.338 4.740 0.716 0.000 0.253 159 N C -2.860 172.672 175.510 0.036 0.000 1.530 159 N CA -0.882 52.164 53.050 -0.007 0.000 0.772 159 N CB 1.523 39.985 38.487 -0.041 0.000 1.220 159 N HN 0.021 nan 8.380 nan 0.000 0.508 160 P HA 0.098 nan 4.420 nan 0.000 0.269 160 P C 0.723 178.063 177.300 0.068 0.000 1.215 160 P CA 0.145 63.307 63.100 0.105 0.000 0.780 160 P CB 1.042 32.814 31.700 0.119 0.000 0.898 161 T N -4.024 110.569 114.554 0.065 0.000 2.975 161 T HA 0.083 4.863 4.350 0.716 0.000 0.261 161 T C 0.550 175.272 174.700 0.036 0.000 0.984 161 T CA 0.032 62.159 62.100 0.044 0.000 0.911 161 T CB -0.689 68.204 68.868 0.041 0.000 1.127 161 T HN 0.273 nan 8.240 nan 0.000 0.514 162 T N 4.670 119.248 114.554 0.040 0.000 2.799 162 T HA 0.239 5.019 4.350 0.716 0.000 0.296 162 T C -1.687 173.021 174.700 0.014 0.000 0.947 162 T CA -0.869 61.248 62.100 0.029 0.000 1.141 162 T CB 1.328 70.216 68.868 0.034 0.000 0.891 162 T HN 0.034 nan 8.240 nan 0.000 0.533 163 P HA -0.200 nan 4.420 nan 0.000 0.215 163 P C 1.757 179.043 177.300 -0.023 0.000 1.163 163 P CA 0.871 63.969 63.100 -0.004 0.000 0.894 163 P CB 0.193 31.892 31.700 -0.003 0.000 0.791 164 Q N -0.158 119.625 119.800 -0.029 0.000 2.096 164 Q HA -0.197 4.573 4.340 0.716 0.000 0.208 164 Q C 1.975 177.920 176.000 -0.092 0.000 0.993 164 Q CA 1.934 57.696 55.803 -0.068 0.000 0.862 164 Q CB -1.149 27.555 28.738 -0.057 0.000 0.915 164 Q HN 0.204 nan 8.270 nan 0.000 0.416 165 I N -0.972 119.560 120.570 -0.065 0.000 2.233 165 I HA -0.208 4.392 4.170 0.716 0.000 0.243 165 I C 2.114 178.210 176.117 -0.033 0.000 1.093 165 I CA 0.720 61.978 61.300 -0.070 0.000 1.380 165 I CB -0.263 37.716 38.000 -0.034 0.000 1.067 165 I HN 0.075 nan 8.210 nan 0.000 0.413 166 V N 1.438 121.348 119.914 -0.007 0.000 2.287 166 V HA -0.287 4.263 4.120 0.716 0.000 0.248 166 V C 2.148 178.242 176.094 -0.001 0.000 1.053 166 V CA 2.001 64.307 62.300 0.010 0.000 1.027 166 V CB -0.823 31.010 31.823 0.017 0.000 0.646 166 V HN 0.457 nan 8.190 nan 0.000 0.447 167 N N -0.089 118.598 118.700 -0.022 0.000 2.188 167 N HA -0.041 5.129 4.740 0.716 0.000 0.184 167 N C 1.794 177.282 175.510 -0.037 0.000 1.018 167 N CA 1.094 54.129 53.050 -0.025 0.000 0.858 167 N CB -0.359 38.103 38.487 -0.041 0.000 0.989 167 N HN 0.381 nan 8.380 nan 0.000 0.426 168 L N 0.714 121.886 121.223 -0.086 0.000 2.017 168 L HA -0.102 4.668 4.340 0.716 0.000 0.208 168 L C 2.114 178.980 176.870 -0.006 0.000 1.073 168 L CA 0.926 55.707 54.840 -0.099 0.000 0.745 168 L CB -0.357 41.598 42.059 -0.173 0.000 0.894 168 L HN 0.092 nan 8.230 nan 0.000 0.432 169 I N -1.073 119.496 120.570 -0.003 0.000 2.163 169 I HA -0.359 4.240 4.170 0.716 0.000 0.243 169 I C 2.846 178.992 176.117 0.048 0.000 1.085 169 I CA 1.566 62.886 61.300 0.034 0.000 1.347 169 I CB -0.378 37.650 38.000 0.047 0.000 1.044 169 I HN 0.234 nan 8.210 nan 0.000 0.408 170 S N 0.455 116.179 115.700 0.040 0.000 2.359 170 S HA -0.218 4.682 4.470 0.716 0.000 0.224 170 S C 2.224 176.862 174.600 0.064 0.000 1.035 170 S CA 1.553 59.779 58.200 0.043 0.000 1.018 170 S CB -0.294 62.926 63.200 0.034 0.000 0.876 170 S HN 0.471 nan 8.310 nan 0.000 0.448 171 A N 1.315 124.195 122.820 0.099 0.000 1.902 171 A HA -0.002 4.748 4.320 0.716 0.000 0.217 171 A C 2.153 179.833 177.584 0.160 0.000 1.181 171 A CA 1.579 53.719 52.037 0.172 0.000 0.623 171 A CB -0.810 18.404 19.000 0.356 0.000 0.818 171 A HN 0.636 nan 8.150 nan 0.000 0.443 172 I N -0.900 119.766 120.570 0.160 0.000 2.179 172 I HA -0.279 4.321 4.170 0.716 0.000 0.242 172 I C 2.789 178.956 176.117 0.083 0.000 1.088 172 I CA 1.406 62.793 61.300 0.145 0.000 1.357 172 I CB -0.360 37.721 38.000 0.135 0.000 1.051 172 I HN 0.301 nan 8.210 nan 0.000 0.409 173 R N 0.053 120.588 120.500 0.059 0.000 2.081 173 R HA -0.123 4.647 4.340 0.716 0.000 0.235 173 R C 2.329 178.630 176.300 0.002 0.000 1.131 173 R CA 1.926 58.042 56.100 0.028 0.000 0.960 173 R CB -0.686 29.629 30.300 0.025 0.000 0.856 173 R HN 0.363 nan 8.270 nan 0.000 0.436 174 T N 1.549 116.109 114.554 0.010 0.000 2.674 174 T HA -0.098 4.682 4.350 0.716 0.000 0.265 174 T C 1.972 176.650 174.700 -0.037 0.000 1.039 174 T CA 1.276 63.368 62.100 -0.013 0.000 1.150 174 T CB -0.189 68.675 68.868 -0.005 0.000 0.864 174 T HN 0.130 nan 8.240 nan 0.000 0.427 175 I N 1.070 121.626 120.570 -0.024 0.000 2.163 175 I HA -0.211 4.388 4.170 0.716 0.000 0.243 175 I C 2.819 178.812 176.117 -0.207 0.000 1.085 175 I CA 1.205 62.485 61.300 -0.034 0.000 1.347 175 I CB -0.489 37.528 38.000 0.028 0.000 1.044 175 I HN 0.245 nan 8.210 nan 0.000 0.408 176 S N 0.629 116.161 115.700 -0.279 0.000 2.359 176 S HA -0.249 4.651 4.470 0.716 0.000 0.224 176 S C 1.717 176.153 174.600 -0.274 0.000 1.035 176 S CA 2.007 59.929 58.200 -0.463 0.000 1.018 176 S CB -0.344 62.794 63.200 -0.103 0.000 0.876 176 S HN 0.380 nan 8.310 nan 0.000 0.448 177 D N -0.180 120.142 120.400 -0.131 0.000 2.264 177 D HA -0.065 5.004 4.640 0.716 0.000 0.208 177 D C 1.549 177.786 176.300 -0.106 0.000 0.966 177 D CA 0.733 54.682 54.000 -0.085 0.000 0.864 177 D CB -0.494 40.278 40.800 -0.046 0.000 0.933 177 D HN 0.643 nan 8.370 nan 0.000 0.499 178 H N -1.313 117.587 119.070 -0.283 0.000 2.551 178 H HA -0.021 4.963 4.556 0.714 0.000 0.266 178 H C -0.244 174.670 175.328 -0.690 0.000 0.977 178 H CA 0.402 56.178 56.048 -0.453 0.000 1.163 178 H CB 0.389 29.835 29.762 -0.526 0.000 1.381 178 H HN 0.082 nan 8.280 nan 0.000 0.581 179 Y N -1.090 119.044 120.300 -0.276 0.000 2.630 179 Y HA 0.445 5.429 4.550 0.723 0.000 0.337 179 Y C 1.080 176.918 175.900 -0.102 0.000 1.051 179 Y CA -0.407 57.568 58.100 -0.209 0.000 1.121 179 Y CB 0.846 39.223 38.460 -0.138 0.000 1.299 179 Y HN 0.007 nan 8.280 nan 0.000 0.498 180 G N 0.721 109.620 108.800 0.166 0.000 2.631 180 G HA2 0.177 4.567 3.960 0.716 0.000 0.271 180 G HA3 0.177 4.567 3.960 0.716 0.000 0.271 180 G C -1.609 173.366 174.900 0.125 0.000 1.302 180 G CA -0.904 44.256 45.100 0.099 0.000 1.002 180 G HN 0.498 nan 8.290 nan 0.000 0.519 181 P HA -0.029 nan 4.420 nan 0.000 0.222 181 P C 0.450 177.806 177.300 0.095 0.000 1.147 181 P CA 0.996 64.142 63.100 0.076 0.000 0.790 181 P CB 0.300 32.027 31.700 0.045 0.000 0.780 182 D N -1.196 119.265 120.400 0.101 0.000 2.328 182 D HA 0.050 5.120 4.640 0.716 0.000 0.221 182 D C 0.273 176.624 176.300 0.085 0.000 1.072 182 D CA -0.306 53.737 54.000 0.073 0.000 0.850 182 D CB -0.611 40.214 40.800 0.042 0.000 0.922 182 D HN 0.147 nan 8.370 nan 0.000 0.516 183 F N 1.744 121.696 119.950 0.004 0.000 2.578 183 F HA 0.105 5.065 4.527 0.722 0.000 0.381 183 F C 0.069 175.844 175.800 -0.041 0.000 1.069 183 F CA -0.217 57.773 58.000 -0.017 0.000 1.231 183 F CB 0.493 39.513 39.000 0.034 0.000 1.086 183 F HN -0.166 nan 8.300 nan 0.000 0.564 184 L N 7.962 128.789 121.223 -0.659 0.000 2.282 184 L HA 0.500 5.270 4.340 0.716 0.000 0.288 184 L C -1.521 174.986 176.870 -0.604 0.000 1.033 184 L CA -1.057 53.495 54.840 -0.482 0.000 0.807 184 L CB 1.209 43.051 42.059 -0.361 0.000 1.209 184 L HN 0.697 nan 8.230 nan 0.000 0.423 185 L N 5.458 126.477 121.223 -0.340 0.000 2.349 185 L HA 0.640 5.410 4.340 0.716 0.000 0.278 185 L C -0.509 176.154 176.870 -0.344 0.000 0.996 185 L CA 0.194 54.904 54.840 -0.217 0.000 0.825 185 L CB 1.777 43.853 42.059 0.028 0.000 1.243 185 L HN 0.684 nan 8.230 nan 0.000 0.412 186 S N 4.831 120.348 115.700 -0.305 0.000 2.667 186 S HA 0.964 5.864 4.470 0.716 0.000 0.292 186 S C -0.648 173.871 174.600 -0.135 0.000 1.126 186 S CA -0.878 57.109 58.200 -0.355 0.000 0.881 186 S CB 1.919 64.886 63.200 -0.388 0.000 1.132 186 S HN 0.809 nan 8.310 nan 0.000 0.492 187 M N -0.703 118.790 119.600 -0.178 0.000 2.520 187 M HA 0.829 5.738 4.480 0.716 0.000 0.280 187 M C -1.446 174.823 176.300 -0.052 0.000 1.232 187 M CA -1.080 54.211 55.300 -0.015 0.000 0.892 187 M CB 2.050 34.702 32.600 0.087 0.000 1.728 187 M HN 0.871 nan 8.290 nan 0.000 0.475 188 A N 1.765 124.641 122.820 0.093 0.000 3.297 188 A HA 0.625 5.374 4.320 0.716 0.000 0.304 188 A C -2.797 174.693 177.584 -0.157 0.000 0.963 188 A CA -1.248 50.889 52.037 0.166 0.000 0.935 188 A CB -0.171 19.107 19.000 0.465 0.000 1.093 188 A HN 0.592 nan 8.150 nan 0.000 0.480 189 P HA 0.188 nan 4.420 nan 0.000 0.274 189 P C -0.204 176.852 177.300 -0.407 0.000 1.237 189 P CA 0.102 62.715 63.100 -0.813 0.000 0.793 189 P CB 0.851 31.684 31.700 -1.445 0.000 0.977 190 E N -0.302 119.716 120.200 -0.303 0.000 2.371 190 E HA 0.057 4.837 4.350 0.716 0.000 0.257 190 E C 1.411 177.956 176.600 -0.091 0.000 1.134 190 E CA -0.067 56.240 56.400 -0.155 0.000 0.919 190 E CB 0.190 29.845 29.700 -0.076 0.000 1.025 190 E HN 0.486 nan 8.360 nan 0.000 0.438 191 T N -1.117 113.355 114.554 -0.137 0.000 2.759 191 T HA -0.215 4.565 4.350 0.716 0.000 0.269 191 T C 1.903 176.512 174.700 -0.153 0.000 1.042 191 T CA 1.058 63.079 62.100 -0.133 0.000 1.140 191 T CB -0.290 68.505 68.868 -0.121 0.000 0.864 191 T HN 0.498 nan 8.240 nan 0.000 0.455 192 A N 0.792 123.424 122.820 -0.313 0.000 1.986 192 A HA -0.055 4.695 4.320 0.716 0.000 0.220 192 A C 2.072 179.321 177.584 -0.559 0.000 1.171 192 A CA 1.456 53.074 52.037 -0.697 0.000 0.640 192 A CB -1.208 16.917 19.000 -1.459 0.000 0.811 192 A HN 0.689 nan 8.150 nan 0.000 0.451 193 Y N -1.364 118.742 120.300 -0.322 0.000 2.516 193 Y HA 0.057 5.051 4.550 0.740 0.000 0.291 193 Y C 1.909 177.781 175.900 -0.047 0.000 1.131 193 Y CA 0.934 58.939 58.100 -0.158 0.000 1.281 193 Y CB 0.056 38.460 38.460 -0.093 0.000 1.013 193 Y HN 0.140 nan 8.280 nan 0.000 0.554 194 V N -1.818 118.124 119.914 0.047 0.000 3.938 194 V HA -0.056 4.494 4.120 0.716 0.000 0.193 194 V C 1.502 177.600 176.094 0.006 0.000 1.148 194 V CA 0.120 62.437 62.300 0.028 0.000 1.354 194 V CB -0.486 31.328 31.823 -0.014 0.000 1.627 194 V HN -0.101 nan 8.190 nan 0.000 0.512 195 Q N 1.473 121.201 119.800 -0.120 0.000 2.181 195 Q HA -0.063 4.707 4.340 0.716 0.000 0.205 195 Q C 2.054 177.999 176.000 -0.093 0.000 0.980 195 Q CA 1.708 57.333 55.803 -0.296 0.000 0.862 195 Q CB -0.816 27.727 28.738 -0.324 0.000 0.905 195 Q HN 0.724 nan 8.270 nan 0.000 0.429 196 G N -0.098 108.754 108.800 0.086 0.000 2.479 196 G HA2 -0.221 4.169 3.960 0.716 0.000 0.220 196 G HA3 -0.221 4.169 3.960 0.716 0.000 0.220 196 G C 1.333 176.491 174.900 0.429 0.000 1.115 196 G CA 0.679 46.017 45.100 0.397 0.000 0.757 196 G HN 0.505 nan 8.290 nan 0.000 0.560 197 G N -0.361 108.635 108.800 0.327 0.000 2.498 197 G HA2 -0.240 4.150 3.960 0.716 0.000 0.219 197 G HA3 -0.240 4.150 3.960 0.716 0.000 0.219 197 G C 1.447 176.615 174.900 0.447 0.000 1.119 197 G CA 0.841 46.195 45.100 0.424 0.000 0.766 197 G HN 0.489 nan 8.290 nan 0.000 0.552 198 Y N 1.570 122.003 120.300 0.221 0.000 2.293 198 Y HA -0.070 4.909 4.550 0.715 0.000 0.291 198 Y C 2.833 178.806 175.900 0.122 0.000 1.137 198 Y CA 1.804 60.010 58.100 0.177 0.000 1.202 198 Y CB 0.202 38.633 38.460 -0.048 0.000 0.990 198 Y HN 0.220 nan 8.280 nan 0.000 0.537 199 S N -0.473 115.319 115.700 0.154 0.000 2.427 199 S HA 0.439 5.339 4.470 0.716 0.000 0.224 199 S C 0.409 174.972 174.600 -0.062 0.000 1.047 199 S CA 0.344 58.534 58.200 -0.016 0.000 0.953 199 S CB -0.052 63.093 63.200 -0.091 0.000 0.824 199 S HN 0.413 nan 8.310 nan 0.000 0.502 200 A N 0.222 123.061 122.820 0.031 0.000 2.594 200 A HA 0.696 5.446 4.320 0.716 0.000 0.295 200 A C -2.061 175.682 177.584 0.265 0.000 1.071 200 A CA -0.455 51.618 52.037 0.061 0.000 0.685 200 A CB 0.906 19.827 19.000 -0.131 0.000 1.285 200 A HN 0.261 nan 8.150 nan 0.000 0.405 201 Y N 1.098 121.468 120.300 0.117 0.000 2.555 201 Y HA 0.570 5.550 4.550 0.716 0.000 0.326 201 Y C 0.331 176.316 175.900 0.142 0.000 0.984 201 Y CA 0.586 58.778 58.100 0.153 0.000 1.298 201 Y CB 1.240 39.781 38.460 0.135 0.000 1.094 201 Y HN 1.485 nan 8.280 nan 0.000 0.500 202 G N 1.924 110.680 108.800 -0.074 0.000 2.358 202 G HA2 0.393 4.783 3.960 0.716 0.000 0.301 202 G HA3 0.393 4.783 3.960 0.716 0.000 0.301 202 G C -0.544 174.405 174.900 0.081 0.000 1.539 202 G CA -0.125 44.969 45.100 -0.010 0.000 0.893 202 G HN 0.940 nan 8.290 nan 0.000 0.636 203 S N -1.436 114.318 115.700 0.089 0.000 3.736 203 S HA -0.349 4.551 4.470 0.716 0.000 0.627 203 S C 2.084 176.744 174.600 0.100 0.000 2.426 203 S CA 2.698 61.006 58.200 0.179 0.000 4.022 203 S CB -1.476 61.859 63.200 0.225 0.000 0.237 203 S HN 2.164 nan 8.310 nan 0.000 0.967 204 I N -1.014 119.538 120.570 -0.030 0.000 2.928 204 I HA 0.202 4.802 4.170 0.716 0.000 0.266 204 I C 0.704 176.469 176.117 -0.586 0.000 1.234 204 I CA 0.406 61.434 61.300 -0.454 0.000 1.483 204 I CB -0.403 37.047 38.000 -0.916 0.000 1.097 204 I HN 0.442 nan 8.210 nan 0.000 0.455 205 W N 3.314 124.493 121.300 -0.201 0.000 2.529 205 W HA 0.464 5.561 4.660 0.728 0.000 0.319 205 W C 1.461 177.902 176.519 -0.129 0.000 1.362 205 W CA 0.861 58.115 57.345 -0.151 0.000 1.348 205 W CB 0.159 29.570 29.460 -0.082 0.000 1.403 205 W HN 0.339 nan 8.180 nan 0.000 0.519 206 G N 1.614 110.469 108.800 0.093 0.000 2.179 206 G HA2 -0.347 4.043 3.960 0.716 0.000 0.260 206 G HA3 -0.347 4.043 3.960 0.716 0.000 0.260 206 G C 1.162 176.087 174.900 0.042 0.000 0.977 206 G CA 0.238 45.420 45.100 0.137 0.000 0.641 206 G HN 0.867 nan 8.290 nan 0.000 0.533 207 A N -0.866 121.965 122.820 0.019 0.000 2.019 207 A HA 0.197 4.947 4.320 0.716 0.000 0.219 207 A C 1.820 179.477 177.584 0.121 0.000 1.164 207 A CA 2.058 54.120 52.037 0.041 0.000 0.644 207 A CB -0.341 18.718 19.000 0.098 0.000 0.805 207 A HN 0.732 nan 8.150 nan 0.000 0.449 208 Y N -0.259 120.097 120.300 0.093 0.000 2.544 208 Y HA 0.133 5.103 4.550 0.699 0.000 0.286 208 Y C 1.927 177.879 175.900 0.086 0.000 1.141 208 Y CA 0.322 58.453 58.100 0.052 0.000 1.299 208 Y CB -0.116 38.349 38.460 0.008 0.000 1.030 208 Y HN 0.201 nan 8.280 nan 0.000 0.543 209 L N 0.858 122.199 121.223 0.197 0.000 2.012 209 L HA -0.195 4.574 4.340 0.716 0.000 0.210 209 L C -0.314 176.793 176.870 0.395 0.000 1.073 209 L CA 1.305 56.203 54.840 0.098 0.000 0.748 209 L CB -1.834 40.147 42.059 -0.130 0.000 0.891 209 L HN 0.143 nan 8.230 nan 0.000 0.431 210 P HA -0.150 nan 4.420 nan 0.000 0.219 210 P C 1.793 179.283 177.300 0.316 0.000 1.150 210 P CA 1.502 64.859 63.100 0.429 0.000 0.814 210 P CB 0.038 31.938 31.700 0.334 0.000 0.787 211 I N -0.581 120.100 120.570 0.186 0.000 2.163 211 I HA -0.203 4.397 4.170 0.716 0.000 0.240 211 I C 2.643 178.874 176.117 0.191 0.000 1.081 211 I CA 1.268 62.628 61.300 0.101 0.000 1.353 211 I CB -0.694 37.244 38.000 -0.103 0.000 1.054 211 I HN -0.182 nan 8.210 nan 0.000 0.407 212 I N 0.039 120.774 120.570 0.274 0.000 2.127 212 I HA -0.371 4.229 4.170 0.716 0.000 0.241 212 I C 2.704 179.004 176.117 0.306 0.000 1.075 212 I CA 1.898 63.380 61.300 0.303 0.000 1.334 212 I CB -0.581 37.658 38.000 0.399 0.000 1.040 212 I HN 0.185 nan 8.210 nan 0.000 0.405 213 Y N 1.680 122.165 120.300 0.308 0.000 2.207 213 Y HA -0.201 4.778 4.550 0.715 0.000 0.287 213 Y C 2.385 178.376 175.900 0.151 0.000 1.156 213 Y CA 1.669 59.899 58.100 0.216 0.000 1.182 213 Y CB -0.621 38.057 38.460 0.363 0.000 0.979 213 Y HN 0.106 nan 8.280 nan 0.000 0.521 214 G N -0.973 107.984 108.800 0.261 0.000 2.509 214 G HA2 -0.128 4.262 3.960 0.716 0.000 0.218 214 G HA3 -0.128 4.262 3.960 0.716 0.000 0.218 214 G C 1.004 175.927 174.900 0.039 0.000 1.124 214 G CA 1.266 46.452 45.100 0.143 0.000 0.776 214 G HN 0.543 nan 8.290 nan 0.000 0.547 215 V N -1.727 118.210 119.914 0.039 0.000 3.252 215 V HA 0.319 4.869 4.120 0.716 0.000 0.320 215 V C 1.896 177.989 176.094 -0.002 0.000 1.459 215 V CA 0.561 62.875 62.300 0.024 0.000 1.095 215 V CB 0.176 32.034 31.823 0.058 0.000 0.997 215 V HN 0.406 nan 8.190 nan 0.000 0.469 216 K N 2.124 122.495 120.400 -0.047 0.000 2.160 216 K HA -0.222 4.527 4.320 0.716 0.000 0.206 216 K C 1.405 177.974 176.600 -0.051 0.000 1.047 216 K CA 2.206 58.460 56.287 -0.054 0.000 0.930 216 K CB -0.610 31.810 32.500 -0.134 0.000 0.720 216 K HN 0.655 nan 8.250 nan 0.000 0.450 217 D N 1.093 121.454 120.400 -0.064 0.000 2.363 217 D HA -0.102 4.968 4.640 0.716 0.000 0.220 217 D C 0.962 177.257 176.300 -0.009 0.000 0.994 217 D CA 0.686 54.661 54.000 -0.041 0.000 0.890 217 D CB 0.158 40.928 40.800 -0.050 0.000 0.906 217 D HN 0.390 nan 8.370 nan 0.000 0.530 218 K N -0.548 119.854 120.400 0.004 0.000 2.402 218 K HA 0.172 4.922 4.320 0.716 0.000 0.203 218 K C 0.182 176.800 176.600 0.030 0.000 1.077 218 K CA -0.586 55.721 56.287 0.034 0.000 1.051 218 K CB 1.039 33.571 32.500 0.054 0.000 0.907 218 K HN -0.033 nan 8.250 nan 0.000 0.554 219 L N 1.984 123.210 121.223 0.005 0.000 2.369 219 L HA 0.055 4.825 4.340 0.716 0.000 0.279 219 L C 0.829 177.661 176.870 -0.063 0.000 1.108 219 L CA 0.840 55.663 54.840 -0.028 0.000 0.852 219 L CB 0.940 42.998 42.059 -0.002 0.000 1.169 219 L HN 0.057 nan 8.230 nan 0.000 0.452 220 T N 4.646 119.099 114.554 -0.168 0.000 2.732 220 T HA 0.025 4.805 4.350 0.716 0.000 0.261 220 T C -0.614 174.023 174.700 -0.104 0.000 1.040 220 T CA 1.826 63.808 62.100 -0.196 0.000 1.145 220 T CB -0.226 68.401 68.868 -0.403 0.000 0.866 220 T HN 0.643 nan 8.240 nan 0.000 0.427 221 Y N -1.309 118.958 120.300 -0.055 0.000 2.662 221 Y HA 0.672 5.642 4.550 0.700 0.000 0.334 221 Y C -1.509 174.304 175.900 -0.146 0.000 1.185 221 Y CA -2.344 55.707 58.100 -0.081 0.000 1.074 221 Y CB 0.716 39.127 38.460 -0.082 0.000 1.330 221 Y HN 0.062 nan 8.280 nan 0.000 0.458 222 I N 3.063 123.695 120.570 0.104 0.000 2.433 222 I HA 0.558 5.158 4.170 0.716 0.000 0.292 222 I C -1.407 174.720 176.117 0.018 0.000 1.001 222 I CA -0.916 60.367 61.300 -0.028 0.000 1.119 222 I CB 1.301 39.320 38.000 0.031 0.000 1.289 222 I HN 0.916 nan 8.210 nan 0.000 0.438 223 H N 5.914 125.104 119.070 0.199 0.000 2.645 223 H HA 0.460 5.412 4.556 0.660 0.000 0.257 223 H C -0.779 174.632 175.328 0.138 0.000 1.269 223 H CA -0.949 55.194 56.048 0.158 0.000 1.409 223 H CB -0.009 29.866 29.762 0.189 0.000 1.434 223 H HN 0.213 nan 8.280 nan 0.000 0.505 224 V N 2.704 122.751 119.914 0.222 0.000 2.788 224 V HA -0.087 4.463 4.120 0.716 0.000 0.307 224 V C 0.754 176.978 176.094 0.216 0.000 1.069 224 V CA 0.128 62.524 62.300 0.160 0.000 1.173 224 V CB 0.546 32.461 31.823 0.153 0.000 0.925 224 V HN 0.809 nan 8.190 nan 0.000 0.492 225 Q N 3.946 123.733 119.800 -0.022 0.000 2.381 225 Q HA 0.138 4.907 4.340 0.716 0.000 0.243 225 Q C 0.194 176.061 176.000 -0.221 0.000 1.154 225 Q CA 0.045 55.635 55.803 -0.354 0.000 0.899 225 Q CB -0.028 28.177 28.738 -0.888 0.000 1.396 225 Q HN 0.707 nan 8.270 nan 0.000 0.485 226 H N 3.809 122.874 119.070 -0.008 0.000 2.989 226 H HA 0.097 5.081 4.556 0.713 0.000 0.284 226 H C -0.637 174.871 175.328 0.301 0.000 1.440 226 H CA -0.217 55.968 56.048 0.227 0.000 1.209 226 H CB -0.687 29.284 29.762 0.347 0.000 1.453 226 H HN 0.434 nan 8.280 nan 0.000 0.550 227 F N -3.491 116.557 119.950 0.163 0.000 2.741 227 F HA 0.263 5.208 4.527 0.698 0.000 0.313 227 F C -0.083 175.717 175.800 0.000 0.000 1.153 227 F CA -1.659 56.377 58.000 0.059 0.000 0.931 227 F CB 0.578 39.619 39.000 0.068 0.000 1.335 227 F HN -0.185 nan 8.300 nan 0.000 0.460 228 N N -0.129 118.685 118.700 0.191 0.000 2.716 228 N HA -0.217 4.952 4.740 0.716 0.000 0.250 228 N C 0.284 175.775 175.510 -0.032 0.000 1.033 228 N CA 1.025 54.108 53.050 0.056 0.000 0.727 228 N CB -0.971 37.548 38.487 0.052 0.000 0.950 228 N HN 0.981 nan 8.380 nan 0.000 0.541 229 A N -1.475 121.325 122.820 -0.033 0.000 2.456 229 A HA 0.588 5.338 4.320 0.716 0.000 0.237 229 A C 1.695 179.266 177.584 -0.022 0.000 1.217 229 A CA 1.347 53.361 52.037 -0.038 0.000 0.962 229 A CB 0.313 19.310 19.000 -0.006 0.000 1.079 229 A HN 0.962 nan 8.150 nan 0.000 0.536 230 G N 0.467 109.237 108.800 -0.051 0.000 3.181 230 G HA2 -0.258 4.132 3.960 0.716 0.000 0.322 230 G HA3 -0.258 4.132 3.960 0.716 0.000 0.322 230 G C 0.617 175.475 174.900 -0.069 0.000 1.246 230 G CA 1.215 46.289 45.100 -0.042 0.000 0.989 230 G HN 2.083 nan 8.290 nan 0.000 0.607 231 S N -0.517 115.194 115.700 0.018 0.000 2.627 231 S HA 0.839 5.738 4.470 0.716 0.000 0.283 231 S C -0.280 174.444 174.600 0.206 0.000 1.127 231 S CA 0.572 58.821 58.200 0.082 0.000 0.863 231 S CB 2.089 65.324 63.200 0.059 0.000 1.121 231 S HN 2.328 nan 8.310 nan 0.000 0.479 232 G N 0.359 109.347 108.800 0.313 0.000 2.682 232 G HA2 0.631 5.021 3.960 0.716 0.000 0.300 232 G HA3 0.631 5.021 3.960 0.716 0.000 0.300 232 G C -1.283 173.688 174.900 0.118 0.000 1.391 232 G CA -0.912 44.311 45.100 0.206 0.000 0.990 232 G HN 0.807 nan 8.290 nan 0.000 0.501 233 I N 2.015 122.602 120.570 0.028 0.000 2.325 233 I HA 0.388 4.988 4.170 0.716 0.000 0.291 233 I C 1.251 177.243 176.117 -0.208 0.000 1.019 233 I CA -0.457 60.827 61.300 -0.028 0.000 1.302 233 I CB 1.459 39.474 38.000 0.025 0.000 1.401 233 I HN 0.532 nan 8.210 nan 0.000 0.485 234 G N 5.312 114.045 108.800 -0.111 0.000 2.580 234 G HA2 0.266 4.656 3.960 0.716 0.000 0.278 234 G HA3 0.266 4.656 3.960 0.716 0.000 0.278 234 G C 0.922 175.547 174.900 -0.459 0.000 1.212 234 G CA -0.760 44.196 45.100 -0.240 0.000 0.939 234 G HN 0.831 nan 8.290 nan 0.000 0.513 235 M N -0.284 119.133 119.600 -0.305 0.000 2.632 235 M HA 0.020 4.930 4.480 0.716 0.000 0.256 235 M C 0.999 177.300 176.300 0.002 0.000 1.080 235 M CA 1.776 56.937 55.300 -0.233 0.000 1.084 235 M CB -0.254 32.388 32.600 0.069 0.000 1.439 235 M HN 0.389 nan 8.290 nan 0.000 0.509 236 D N 0.028 120.480 120.400 0.086 0.000 2.339 236 D HA 0.178 5.248 4.640 0.716 0.000 0.217 236 D C 1.418 177.790 176.300 0.121 0.000 1.050 236 D CA 0.704 54.783 54.000 0.133 0.000 0.856 236 D CB -0.407 40.501 40.800 0.181 0.000 0.922 236 D HN 0.589 nan 8.370 nan 0.000 0.518 237 G N 0.121 108.967 108.800 0.076 0.000 2.162 237 G HA2 -0.319 4.070 3.960 0.716 0.000 0.260 237 G HA3 -0.319 4.070 3.960 0.716 0.000 0.260 237 G C -0.150 174.785 174.900 0.059 0.000 0.976 237 G CA 0.138 45.322 45.100 0.139 0.000 0.655 237 G HN 0.524 nan 8.290 nan 0.000 0.533 238 N N -0.109 118.608 118.700 0.027 0.000 2.487 238 N HA 0.443 5.613 4.740 0.716 0.000 0.292 238 N C -0.275 175.079 175.510 -0.259 0.000 1.108 238 N CA -0.519 52.455 53.050 -0.126 0.000 0.956 238 N CB 0.714 39.092 38.487 -0.181 0.000 1.176 238 N HN 0.314 nan 8.380 nan 0.000 0.484 239 N N 0.716 119.217 118.700 -0.332 0.000 2.455 239 N HA 0.245 5.415 4.740 0.716 0.000 0.280 239 N C -1.557 173.691 175.510 -0.436 0.000 1.055 239 N CA -0.309 52.600 53.050 -0.235 0.000 0.961 239 N CB 0.713 39.135 38.487 -0.108 0.000 1.121 239 N HN 0.412 nan 8.380 nan 0.000 0.476 240 Y N 0.899 121.252 120.300 0.087 0.000 2.485 240 Y HA 0.347 5.326 4.550 0.716 0.000 0.345 240 Y C 0.114 176.120 175.900 0.177 0.000 0.998 240 Y CA -1.089 57.099 58.100 0.147 0.000 1.059 240 Y CB 1.405 39.965 38.460 0.168 0.000 1.234 240 Y HN 0.410 nan 8.280 nan 0.000 0.461 241 N N 2.809 121.647 118.700 0.229 0.000 2.479 241 N HA 0.104 5.273 4.740 0.716 0.000 0.285 241 N C -0.670 174.667 175.510 -0.288 0.000 1.075 241 N CA -0.568 52.480 53.050 -0.003 0.000 0.967 241 N CB 1.445 39.934 38.487 0.004 0.000 1.137 241 N HN 0.700 nan 8.380 nan 0.000 0.472 242 Q N 0.019 119.403 119.800 -0.694 0.000 2.428 242 Q HA 0.201 4.971 4.340 0.716 0.000 0.276 242 Q C 0.742 176.508 176.000 -0.390 0.000 1.059 242 Q CA 0.202 55.345 55.803 -1.101 0.000 0.923 242 Q CB 0.261 28.574 28.738 -0.708 0.000 1.283 242 Q HN 0.792 nan 8.270 nan 0.000 0.447 243 G N 0.788 109.458 108.800 -0.217 0.000 2.148 243 G HA2 -0.291 4.099 3.960 0.716 0.000 0.254 243 G HA3 -0.291 4.099 3.960 0.716 0.000 0.254 243 G C 0.061 174.957 174.900 -0.006 0.000 0.981 243 G CA 0.387 45.461 45.100 -0.043 0.000 0.670 243 G HN 1.224 nan 8.290 nan 0.000 0.528 244 T N -3.677 110.902 114.554 0.041 0.000 2.908 244 T HA 0.830 5.610 4.350 0.716 0.000 0.290 244 T C 1.399 176.164 174.700 0.108 0.000 1.034 244 T CA 0.304 62.451 62.100 0.079 0.000 1.010 244 T CB 1.959 70.904 68.868 0.128 0.000 1.068 244 T HN 1.367 nan 8.240 nan 0.000 0.481 245 A N 1.634 124.469 122.820 0.025 0.000 1.908 245 A HA -0.099 4.651 4.320 0.716 0.000 0.218 245 A C 1.987 179.670 177.584 0.164 0.000 1.181 245 A CA 1.878 53.882 52.037 -0.056 0.000 0.627 245 A CB -1.075 17.628 19.000 -0.495 0.000 0.818 245 A HN 0.917 nan 8.150 nan 0.000 0.445 246 D N -1.718 118.852 120.400 0.283 0.000 2.104 246 D HA -0.188 4.882 4.640 0.716 0.000 0.194 246 D C 1.693 177.891 176.300 -0.171 0.000 0.994 246 D CA 1.743 55.842 54.000 0.166 0.000 0.830 246 D CB -0.456 40.467 40.800 0.205 0.000 0.959 246 D HN 0.634 nan 8.370 nan 0.000 0.452 247 Y N 1.978 122.199 120.300 -0.132 0.000 2.165 247 Y HA -0.222 4.755 4.550 0.712 0.000 0.286 247 Y C 2.102 177.910 175.900 -0.154 0.000 1.155 247 Y CA 1.670 59.674 58.100 -0.159 0.000 1.164 247 Y CB 0.084 38.548 38.460 0.007 0.000 0.978 247 Y HN -0.115 nan 8.280 nan 0.000 0.513 248 E N -0.153 120.101 120.200 0.089 0.000 2.051 248 E HA -0.173 4.606 4.350 0.716 0.000 0.192 248 E C 2.446 179.007 176.600 -0.065 0.000 0.991 248 E CA 1.608 58.074 56.400 0.109 0.000 0.799 248 E CB -0.905 28.870 29.700 0.126 0.000 0.748 248 E HN 0.462 nan 8.360 nan 0.000 0.449 249 V N 1.919 121.767 119.914 -0.110 0.000 2.307 249 V HA -0.223 4.327 4.120 0.716 0.000 0.245 249 V C 2.523 178.345 176.094 -0.454 0.000 1.045 249 V CA 1.806 64.017 62.300 -0.148 0.000 1.024 249 V CB -1.016 30.860 31.823 0.088 0.000 0.651 249 V HN 0.256 nan 8.190 nan 0.000 0.449 250 A N -0.260 122.013 122.820 -0.912 0.000 1.883 250 A HA -0.220 4.529 4.320 0.716 0.000 0.217 250 A C 2.240 179.388 177.584 -0.726 0.000 1.186 250 A CA 2.154 53.375 52.037 -1.361 0.000 0.624 250 A CB -0.470 17.642 19.000 -1.480 0.000 0.822 250 A HN 0.407 nan 8.150 nan 0.000 0.444 251 M N -0.546 118.666 119.600 -0.648 0.000 2.132 251 M HA -0.039 4.870 4.480 0.716 0.000 0.263 251 M C 2.504 178.671 176.300 -0.222 0.000 1.065 251 M CA 1.535 56.508 55.300 -0.544 0.000 1.122 251 M CB -1.564 30.471 32.600 -0.940 0.000 1.365 251 M HN 0.481 nan 8.290 nan 0.000 0.411 252 A N -0.020 122.765 122.820 -0.057 0.000 1.930 252 A HA -0.184 4.566 4.320 0.716 0.000 0.217 252 A C 2.000 179.577 177.584 -0.010 0.000 1.175 252 A CA 1.987 54.060 52.037 0.061 0.000 0.627 252 A CB -0.810 18.248 19.000 0.097 0.000 0.815 252 A HN 0.415 nan 8.150 nan 0.000 0.443 253 D N -0.282 120.072 120.400 -0.077 0.000 2.182 253 D HA -0.150 4.920 4.640 0.716 0.000 0.201 253 D C 1.934 178.269 176.300 0.059 0.000 0.986 253 D CA 1.384 55.376 54.000 -0.013 0.000 0.847 253 D CB -0.256 40.593 40.800 0.083 0.000 0.942 253 D HN 0.505 nan 8.370 nan 0.000 0.467 254 M N -0.663 118.941 119.600 0.007 0.000 2.213 254 M HA -0.121 4.788 4.480 0.716 0.000 0.263 254 M C 2.134 178.628 176.300 0.325 0.000 1.062 254 M CA 0.955 56.324 55.300 0.115 0.000 1.105 254 M CB -0.063 32.376 32.600 -0.267 0.000 1.385 254 M HN 0.065 nan 8.290 nan 0.000 0.417 255 L N -0.521 120.819 121.223 0.197 0.000 2.270 255 L HA -0.065 4.705 4.340 0.716 0.000 0.210 255 L C 2.136 179.083 176.870 0.128 0.000 1.104 255 L CA 0.496 55.477 54.840 0.236 0.000 0.804 255 L CB -0.273 41.898 42.059 0.187 0.000 0.937 255 L HN 0.302 nan 8.230 nan 0.000 0.450 256 L N -1.160 120.058 121.223 -0.008 0.000 2.217 256 L HA -0.157 4.613 4.340 0.716 0.000 0.211 256 L C 2.412 179.205 176.870 -0.128 0.000 1.107 256 L CA 0.933 55.610 54.840 -0.272 0.000 0.783 256 L CB -0.384 41.178 42.059 -0.828 0.000 0.919 256 L HN 0.372 nan 8.230 nan 0.000 0.442 257 H N -0.567 118.499 119.070 -0.008 0.000 2.788 257 H HA 0.189 5.175 4.556 0.715 0.000 0.262 257 H C 0.698 176.130 175.328 0.174 0.000 0.968 257 H CA 0.842 56.970 56.048 0.133 0.000 1.218 257 H CB 1.069 30.946 29.762 0.191 0.000 1.443 257 H HN 0.236 nan 8.280 nan 0.000 0.478 258 G N 0.795 109.738 108.800 0.238 0.000 2.746 258 G HA2 -0.104 4.286 3.960 0.716 0.000 0.685 258 G HA3 -0.104 4.286 3.960 0.716 0.000 0.685 258 G C -0.801 174.358 174.900 0.432 0.000 1.350 258 G CA -0.195 45.038 45.100 0.221 0.000 0.837 258 G HN 0.563 nan 8.290 nan 0.000 0.564 259 F N -2.332 117.761 119.950 0.239 0.000 2.703 259 F HA 0.800 5.755 4.527 0.713 0.000 0.308 259 F C -2.790 173.157 175.800 0.245 0.000 1.126 259 F CA -2.159 56.007 58.000 0.275 0.000 0.959 259 F CB 1.331 40.508 39.000 0.294 0.000 1.297 259 F HN 0.570 nan 8.300 nan 0.000 0.441 260 P HA 0.225 nan 4.420 nan 0.000 0.276 260 P C -0.833 176.601 177.300 0.224 0.000 1.230 260 P CA -0.155 63.065 63.100 0.199 0.000 0.776 260 P CB 1.930 33.733 31.700 0.170 0.000 0.888 261 V N 2.794 122.762 119.914 0.090 0.000 2.439 261 V HA 0.461 5.011 4.120 0.716 0.000 0.282 261 V C 1.460 177.590 176.094 0.061 0.000 1.039 261 V CA 0.591 62.959 62.300 0.113 0.000 0.913 261 V CB 0.404 32.238 31.823 0.018 0.000 0.983 261 V HN 0.972 nan 8.190 nan 0.000 0.460 262 G N 3.683 112.533 108.800 0.083 0.000 2.249 262 G HA2 0.001 4.391 3.960 0.716 0.000 0.273 262 G HA3 0.001 4.391 3.960 0.716 0.000 0.273 262 G C 1.116 175.989 174.900 -0.045 0.000 1.036 262 G CA 0.596 45.723 45.100 0.046 0.000 0.824 262 G HN 2.308 nan 8.290 nan 0.000 0.504 263 G N -1.193 107.524 108.800 -0.139 0.000 2.162 263 G HA2 -0.300 4.090 3.960 0.716 0.000 0.260 263 G HA3 -0.300 4.090 3.960 0.716 0.000 0.260 263 G C 0.193 175.051 174.900 -0.069 0.000 0.976 263 G CA 0.804 45.817 45.100 -0.145 0.000 0.655 263 G HN 1.586 nan 8.290 nan 0.000 0.533 264 N N 0.645 119.322 118.700 -0.039 0.000 2.527 264 N HA 0.619 5.789 4.740 0.716 0.000 0.236 264 N C 1.341 176.853 175.510 0.004 0.000 0.999 264 N CA 0.461 53.502 53.050 -0.014 0.000 0.935 264 N CB 0.895 39.375 38.487 -0.012 0.000 1.132 264 N HN 0.435 nan 8.380 nan 0.000 0.511 265 A N 3.773 126.599 122.820 0.011 0.000 2.070 265 A HA -0.121 4.629 4.320 0.716 0.000 0.220 265 A C 1.302 178.904 177.584 0.031 0.000 1.159 265 A CA 1.217 53.274 52.037 0.033 0.000 0.656 265 A CB -0.384 18.637 19.000 0.035 0.000 0.800 265 A HN 0.843 nan 8.150 nan 0.000 0.453 266 N N -0.595 118.113 118.700 0.014 0.000 2.322 266 N HA 0.016 5.185 4.740 0.716 0.000 0.194 266 N C -0.011 175.498 175.510 -0.001 0.000 1.126 266 N CA -0.055 52.998 53.050 0.005 0.000 0.845 266 N CB 0.141 38.624 38.487 -0.007 0.000 0.976 266 N HN 0.302 nan 8.380 nan 0.000 0.475 267 N N 1.445 120.153 118.700 0.015 0.000 2.904 267 N HA 0.253 5.423 4.740 0.716 0.000 0.257 267 N C -1.460 174.105 175.510 0.092 0.000 1.363 267 N CA -0.295 52.776 53.050 0.035 0.000 0.856 267 N CB 0.244 38.735 38.487 0.007 0.000 1.166 267 N HN 0.034 nan 8.380 nan 0.000 0.499 268 I N 2.074 122.698 120.570 0.089 0.000 2.325 268 I HA 0.239 4.839 4.170 0.716 0.000 0.291 268 I C 0.048 176.194 176.117 0.049 0.000 1.019 268 I CA -0.935 60.395 61.300 0.051 0.000 1.302 268 I CB 0.546 38.565 38.000 0.031 0.000 1.401 268 I HN 0.251 nan 8.210 nan 0.000 0.485 269 F N 10.137 129.848 119.950 -0.397 0.000 2.472 269 F HA 0.343 5.298 4.527 0.715 0.000 0.364 269 F C -1.881 173.712 175.800 -0.346 0.000 1.090 269 F CA -2.156 55.441 58.000 -0.672 0.000 1.188 269 F CB 0.480 38.742 39.000 -1.230 0.000 1.105 269 F HN 0.271 nan 8.300 nan 0.000 0.536 270 P HA 0.160 nan 4.420 nan 0.000 0.275 270 P C -1.082 176.075 177.300 -0.238 0.000 1.228 270 P CA -0.395 62.530 63.100 -0.293 0.000 0.786 270 P CB 0.883 32.470 31.700 -0.189 0.000 0.927 271 A N 3.596 126.364 122.820 -0.087 0.000 2.531 271 A HA 0.202 4.952 4.320 0.716 0.000 0.236 271 A C 0.617 178.199 177.584 -0.003 0.000 1.062 271 A CA -0.120 51.917 52.037 0.000 0.000 0.760 271 A CB -0.610 18.393 19.000 0.005 0.000 0.995 271 A HN 0.533 nan 8.150 nan 0.000 0.501 272 L N 1.847 123.102 121.223 0.054 0.000 2.468 272 L HA 0.303 5.072 4.340 0.716 0.000 0.254 272 L C 1.071 177.967 176.870 0.042 0.000 1.171 272 L CA -0.657 54.212 54.840 0.048 0.000 0.809 272 L CB 0.346 42.461 42.059 0.094 0.000 1.155 272 L HN 0.757 nan 8.230 nan 0.000 0.473 273 R N 0.247 120.771 120.500 0.040 0.000 2.640 273 R HA -0.010 4.760 4.340 0.716 0.000 0.270 273 R C 1.173 177.508 176.300 0.059 0.000 1.024 273 R CA -0.193 55.938 56.100 0.052 0.000 1.085 273 R CB 0.371 30.697 30.300 0.044 0.000 0.963 273 R HN 0.631 nan 8.270 nan 0.000 0.426 274 S N 1.830 117.584 115.700 0.089 0.000 2.383 274 S HA -0.176 4.723 4.470 0.716 0.000 0.229 274 S C 1.150 175.784 174.600 0.058 0.000 1.030 274 S CA 1.915 60.178 58.200 0.104 0.000 1.002 274 S CB -0.234 63.095 63.200 0.215 0.000 0.829 274 S HN 0.770 nan 8.310 nan 0.000 0.467 275 D N 0.750 121.178 120.400 0.046 0.000 2.378 275 D HA -0.079 4.991 4.640 0.716 0.000 0.227 275 D C 1.290 177.596 176.300 0.009 0.000 1.012 275 D CA 0.496 54.499 54.000 0.006 0.000 0.905 275 D CB -0.357 40.458 40.800 0.024 0.000 0.895 275 D HN 0.382 nan 8.370 nan 0.000 0.532 276 Q N -0.301 119.515 119.800 0.027 0.000 2.282 276 Q HA 0.207 4.977 4.340 0.716 0.000 0.206 276 Q C -0.409 175.619 176.000 0.046 0.000 0.878 276 Q CA -0.048 55.792 55.803 0.062 0.000 0.944 276 Q CB 1.506 30.280 28.738 0.059 0.000 1.100 276 Q HN 0.164 nan 8.270 nan 0.000 0.509 277 V N 1.723 121.615 119.914 -0.037 0.000 2.370 277 V HA 0.398 4.948 4.120 0.716 0.000 0.283 277 V C -0.149 175.740 176.094 -0.342 0.000 1.023 277 V CA -0.101 62.165 62.300 -0.056 0.000 0.857 277 V CB 1.265 33.125 31.823 0.061 0.000 0.985 277 V HN 0.222 nan 8.190 nan 0.000 0.443 278 M N 4.739 124.228 119.600 -0.185 0.000 2.755 278 M HA 0.667 5.577 4.480 0.716 0.000 0.298 278 M C -1.150 175.183 176.300 0.056 0.000 1.251 278 M CA -0.719 54.426 55.300 -0.258 0.000 0.817 278 M CB 2.799 35.309 32.600 -0.151 0.000 1.760 278 M HN 0.353 nan 8.290 nan 0.000 0.473 279 I N 0.327 120.964 120.570 0.111 0.000 2.465 279 I HA 0.476 5.076 4.170 0.716 0.000 0.291 279 I C 0.076 176.218 176.117 0.041 0.000 1.014 279 I CA -0.675 60.589 61.300 -0.061 0.000 1.093 279 I CB 2.095 40.000 38.000 -0.158 0.000 1.267 279 I HN 0.744 nan 8.210 nan 0.000 0.431 280 G N 7.078 115.925 108.800 0.078 0.000 2.322 280 G HA2 0.704 5.094 3.960 0.716 0.000 0.309 280 G HA3 0.704 5.094 3.960 0.716 0.000 0.309 280 G C -0.844 174.323 174.900 0.446 0.000 1.121 280 G CA -0.280 44.999 45.100 0.299 0.000 0.886 280 G HN 0.414 nan 8.290 nan 0.000 0.447 281 L N 2.989 124.425 121.223 0.355 0.000 2.371 281 L HA 0.468 5.238 4.340 0.716 0.000 0.262 281 L C -2.402 174.389 176.870 -0.131 0.000 1.006 281 L CA -2.458 52.531 54.840 0.248 0.000 0.818 281 L CB 3.280 45.521 42.059 0.303 0.000 1.354 281 L HN 0.297 nan 8.230 nan 0.000 0.415 282 P HA 0.129 nan 4.420 nan 0.000 0.276 282 P C -0.071 177.238 177.300 0.016 0.000 1.230 282 P CA -0.262 62.629 63.100 -0.348 0.000 0.776 282 P CB 1.231 32.750 31.700 -0.301 0.000 0.888 283 A N 2.807 125.605 122.820 -0.037 0.000 2.066 283 A HA 0.332 5.082 4.320 0.716 0.000 0.218 283 A C 0.975 178.731 177.584 0.287 0.000 1.157 283 A CA 1.631 53.753 52.037 0.142 0.000 0.670 283 A CB -0.561 18.484 19.000 0.074 0.000 0.804 283 A HN 0.650 nan 8.150 nan 0.000 0.453 284 A N -2.284 120.592 122.820 0.094 0.000 2.606 284 A HA 0.640 5.390 4.320 0.716 0.000 0.293 284 A C -2.377 174.996 177.584 -0.351 0.000 1.082 284 A CA -1.096 50.867 52.037 -0.123 0.000 0.685 284 A CB 0.234 19.173 19.000 -0.101 0.000 1.284 284 A HN -0.087 nan 8.150 nan 0.000 0.408 285 P HA -0.165 nan 4.420 nan 0.000 0.216 285 P C 1.499 178.585 177.300 -0.357 0.000 1.153 285 P CA 2.664 65.477 63.100 -0.478 0.000 0.858 285 P CB 0.162 31.573 31.700 -0.481 0.000 0.789 286 A N -0.552 121.994 122.820 -0.456 0.000 2.168 286 A HA 0.085 4.835 4.320 0.716 0.000 0.215 286 A C 2.156 179.140 177.584 -1.000 0.000 1.152 286 A CA 1.368 53.067 52.037 -0.564 0.000 0.716 286 A CB -1.283 17.454 19.000 -0.437 0.000 0.794 286 A HN 0.194 nan 8.150 nan 0.000 0.465 287 A N -0.906 121.227 122.820 -1.144 0.000 2.119 287 A HA 0.475 5.224 4.320 0.716 0.000 0.217 287 A C 1.253 178.582 177.584 -0.425 0.000 1.153 287 A CA 1.140 52.460 52.037 -1.195 0.000 0.692 287 A CB -0.307 18.165 19.000 -0.880 0.000 0.799 287 A HN 1.186 nan 8.150 nan 0.000 0.458 288 A N -0.299 122.332 122.820 -0.314 0.000 2.893 288 A HA 0.620 5.370 4.320 0.716 0.000 0.333 288 A C -1.947 175.597 177.584 -0.067 0.000 1.152 288 A CA -1.044 50.927 52.037 -0.110 0.000 0.782 288 A CB 0.534 19.503 19.000 -0.051 0.000 1.108 288 A HN 0.064 nan 8.150 nan 0.000 0.469 289 P HA -0.080 nan 4.420 nan 0.000 0.223 289 P C 1.028 178.319 177.300 -0.015 0.000 1.144 289 P CA 1.365 64.439 63.100 -0.044 0.000 0.783 289 P CB 0.376 32.067 31.700 -0.016 0.000 0.771 290 S N -1.276 114.428 115.700 0.007 0.000 2.572 290 S HA 0.478 5.378 4.470 0.716 0.000 0.228 290 S C 0.849 175.460 174.600 0.018 0.000 0.963 290 S CA 0.282 58.488 58.200 0.011 0.000 0.939 290 S CB -0.153 63.053 63.200 0.011 0.000 0.804 290 S HN 0.394 nan 8.310 nan 0.000 0.480 291 G N -0.151 108.664 108.800 0.026 0.000 2.612 291 G HA2 0.350 4.740 3.960 0.716 0.000 0.686 291 G HA3 0.350 4.740 3.960 0.716 0.000 0.686 291 G C 0.333 175.283 174.900 0.084 0.000 1.274 291 G CA -0.463 44.659 45.100 0.038 0.000 0.849 291 G HN 1.019 nan 8.290 nan 0.000 0.595 292 G N -1.615 107.237 108.800 0.086 0.000 2.545 292 G HA2 0.161 4.550 3.960 0.716 0.000 0.195 292 G HA3 0.161 4.550 3.960 0.716 0.000 0.195 292 G C 0.650 175.637 174.900 0.146 0.000 1.009 292 G CA 0.609 45.788 45.100 0.132 0.000 0.703 292 G HN 2.248 nan 8.290 nan 0.000 0.479 293 Y N 2.124 122.436 120.300 0.021 0.000 2.712 293 Y HA 0.491 5.469 4.550 0.713 0.000 0.333 293 Y C 0.402 176.331 175.900 0.048 0.000 1.225 293 Y CA 0.683 58.797 58.100 0.022 0.000 1.499 293 Y CB 0.343 38.791 38.460 -0.020 0.000 1.288 293 Y HN 0.399 nan 8.280 nan 0.000 0.575 294 I N 6.120 126.254 120.570 -0.726 0.000 2.545 294 I HA 0.346 4.946 4.170 0.716 0.000 0.292 294 I C -0.621 175.004 176.117 -0.821 0.000 1.040 294 I CA -0.745 60.231 61.300 -0.539 0.000 1.068 294 I CB 1.545 39.426 38.000 -0.198 0.000 1.251 294 I HN 0.816 nan 8.210 nan 0.000 0.424 295 S N 6.358 121.803 115.700 -0.426 0.000 2.562 295 S HA 0.282 5.181 4.470 0.716 0.000 0.281 295 S C -1.966 172.532 174.600 -0.170 0.000 1.333 295 S CA -0.725 57.348 58.200 -0.212 0.000 1.052 295 S CB 0.890 64.076 63.200 -0.024 0.000 0.884 295 S HN 0.535 nan 8.310 nan 0.000 0.506 296 P HA -0.096 nan 4.420 nan 0.000 0.216 296 P C 1.517 178.702 177.300 -0.191 0.000 1.150 296 P CA 1.433 64.395 63.100 -0.230 0.000 0.843 296 P CB -0.282 31.145 31.700 -0.455 0.000 0.787 297 T N -0.393 114.070 114.554 -0.152 0.000 2.684 297 T HA -0.158 4.622 4.350 0.716 0.000 0.267 297 T C 1.606 176.213 174.700 -0.154 0.000 1.036 297 T CA 1.294 63.314 62.100 -0.133 0.000 1.148 297 T CB -0.592 68.223 68.868 -0.089 0.000 0.863 297 T HN 0.184 nan 8.240 nan 0.000 0.436 298 E N 0.574 120.683 120.200 -0.152 0.000 2.107 298 E HA -0.007 4.773 4.350 0.716 0.000 0.191 298 E C 2.095 178.545 176.600 -0.250 0.000 0.982 298 E CA 0.730 57.011 56.400 -0.199 0.000 0.809 298 E CB -0.387 29.223 29.700 -0.151 0.000 0.756 298 E HN 0.351 nan 8.360 nan 0.000 0.459 299 M N 1.269 120.758 119.600 -0.185 0.000 2.213 299 M HA -0.119 4.791 4.480 0.716 0.000 0.263 299 M C 1.698 177.842 176.300 -0.260 0.000 1.062 299 M CA 1.575 56.766 55.300 -0.180 0.000 1.105 299 M CB -0.027 32.528 32.600 -0.075 0.000 1.385 299 M HN -0.139 nan 8.290 nan 0.000 0.417 300 K N -0.440 119.793 120.400 -0.277 0.000 2.147 300 K HA -0.144 4.606 4.320 0.716 0.000 0.205 300 K C 1.902 178.341 176.600 -0.270 0.000 1.049 300 K CA 1.337 57.386 56.287 -0.397 0.000 0.936 300 K CB -0.108 32.196 32.500 -0.327 0.000 0.722 300 K HN 0.391 nan 8.250 nan 0.000 0.446 301 K N 0.495 120.724 120.400 -0.284 0.000 2.026 301 K HA -0.126 4.623 4.320 0.716 0.000 0.208 301 K C 2.258 178.690 176.600 -0.280 0.000 1.048 301 K CA 1.374 57.462 56.287 -0.332 0.000 0.929 301 K CB -0.191 31.898 32.500 -0.686 0.000 0.713 301 K HN 0.116 nan 8.250 nan 0.000 0.439 302 A N 1.537 124.138 122.820 -0.365 0.000 1.877 302 A HA -0.145 4.605 4.320 0.716 0.000 0.216 302 A C 2.172 179.743 177.584 -0.022 0.000 1.186 302 A CA 1.323 53.301 52.037 -0.098 0.000 0.620 302 A CB -0.710 18.210 19.000 -0.133 0.000 0.822 302 A HN 0.157 nan 8.150 nan 0.000 0.443 303 L N -0.634 120.499 121.223 -0.150 0.000 2.046 303 L HA -0.231 4.539 4.340 0.716 0.000 0.208 303 L C 2.321 179.236 176.870 0.076 0.000 1.077 303 L CA 1.801 56.561 54.840 -0.133 0.000 0.747 303 L CB -0.686 41.169 42.059 -0.340 0.000 0.896 303 L HN 0.492 nan 8.230 nan 0.000 0.432 304 N N -1.480 117.298 118.700 0.131 0.000 2.223 304 N HA -0.240 4.930 4.740 0.716 0.000 0.185 304 N C 1.796 177.472 175.510 0.278 0.000 1.016 304 N CA 0.787 53.974 53.050 0.230 0.000 0.863 304 N CB -0.066 38.539 38.487 0.197 0.000 0.983 304 N HN 0.229 nan 8.380 nan 0.000 0.429 305 Y N 1.652 122.037 120.300 0.142 0.000 2.153 305 Y HA 0.037 5.017 4.550 0.717 0.000 0.289 305 Y C 1.910 177.873 175.900 0.105 0.000 1.127 305 Y CA 0.822 59.017 58.100 0.158 0.000 1.131 305 Y CB -0.527 38.106 38.460 0.288 0.000 0.995 305 Y HN -0.024 nan 8.280 nan 0.000 0.505 306 I N -0.353 120.258 120.570 0.069 0.000 2.163 306 I HA -0.357 4.242 4.170 0.716 0.000 0.243 306 I C 2.273 178.413 176.117 0.038 0.000 1.085 306 I CA 1.852 63.110 61.300 -0.069 0.000 1.347 306 I CB -0.385 37.421 38.000 -0.323 0.000 1.044 306 I HN 0.147 nan 8.210 nan 0.000 0.408 307 I N 0.086 120.696 120.570 0.066 0.000 2.339 307 I HA -0.166 4.434 4.170 0.716 0.000 0.245 307 I C 1.955 178.160 176.117 0.147 0.000 1.096 307 I CA 1.283 62.678 61.300 0.157 0.000 1.408 307 I CB -0.125 38.016 38.000 0.236 0.000 1.092 307 I HN 0.088 nan 8.210 nan 0.000 0.423 308 K N 0.386 120.876 120.400 0.149 0.000 2.355 308 K HA 0.282 5.032 4.320 0.716 0.000 0.198 308 K C 0.979 177.653 176.600 0.124 0.000 1.039 308 K CA 0.569 56.931 56.287 0.124 0.000 1.075 308 K CB 0.912 33.487 32.500 0.126 0.000 0.870 308 K HN 0.324 nan 8.250 nan 0.000 0.540 309 G N 1.796 110.696 108.800 0.167 0.000 2.176 309 G HA2 -0.224 4.165 3.960 0.716 0.000 0.252 309 G HA3 -0.224 4.165 3.960 0.716 0.000 0.252 309 G C -0.090 174.993 174.900 0.305 0.000 1.024 309 G CA -0.019 45.213 45.100 0.220 0.000 0.755 309 G HN 0.121 nan 8.290 nan 0.000 0.507 310 V N 2.702 122.796 119.914 0.300 0.000 2.348 310 V HA 0.412 4.962 4.120 0.716 0.000 0.270 310 V C -0.969 175.120 176.094 -0.009 0.000 1.037 310 V CA -1.335 61.051 62.300 0.143 0.000 0.872 310 V CB 1.385 33.279 31.823 0.117 0.000 1.002 310 V HN 0.279 nan 8.190 nan 0.000 0.464 311 P HA 0.263 nan 4.420 nan 0.000 0.274 311 P C -0.312 176.767 177.300 -0.368 0.000 1.256 311 P CA -0.166 62.407 63.100 -0.880 0.000 0.795 311 P CB 0.725 31.976 31.700 -0.748 0.000 1.038 312 F N -3.783 115.953 119.950 -0.357 0.000 2.817 312 F HA 0.597 5.554 4.527 0.716 0.000 0.319 312 F C 1.007 176.737 175.800 -0.116 0.000 1.136 312 F CA -0.148 57.752 58.000 -0.167 0.000 1.177 312 F CB -0.485 38.451 39.000 -0.108 0.000 1.088 312 F HN 0.541 nan 8.300 nan 0.000 0.520 313 G N 0.443 109.040 108.800 -0.338 0.000 2.136 313 G HA2 -0.095 4.295 3.960 0.716 0.000 0.242 313 G HA3 -0.095 4.295 3.960 0.716 0.000 0.242 313 G C 0.630 175.411 174.900 -0.197 0.000 0.989 313 G CA -0.187 44.800 45.100 -0.189 0.000 0.682 313 G HN 0.968 nan 8.290 nan 0.000 0.522 314 G N -0.764 107.719 108.800 -0.528 0.000 2.616 314 G HA2 0.483 4.872 3.960 0.716 0.000 0.268 314 G HA3 0.483 4.872 3.960 0.716 0.000 0.268 314 G C 0.929 175.761 174.900 -0.113 0.000 1.213 314 G CA 0.499 45.441 45.100 -0.262 0.000 0.926 314 G HN 0.322 nan 8.290 nan 0.000 0.523 315 K N -0.810 119.644 120.400 0.089 0.000 2.186 315 K HA -0.040 4.710 4.320 0.716 0.000 0.202 315 K C -0.064 176.650 176.600 0.189 0.000 1.052 315 K CA 0.032 56.410 56.287 0.151 0.000 0.965 315 K CB -0.180 32.473 32.500 0.255 0.000 0.746 315 K HN 0.430 nan 8.250 nan 0.000 0.457 316 Y N 2.851 123.201 120.300 0.084 0.000 2.377 316 Y HA 0.094 5.075 4.550 0.719 0.000 0.330 316 Y C -0.438 175.501 175.900 0.064 0.000 1.108 316 Y CA -0.244 57.879 58.100 0.038 0.000 1.308 316 Y CB 0.658 38.997 38.460 -0.201 0.000 1.216 316 Y HN -0.212 nan 8.280 nan 0.000 0.518 317 K N 7.604 127.588 120.400 -0.694 0.000 2.263 317 K HA 0.197 4.946 4.320 0.716 0.000 0.272 317 K C -1.047 175.125 176.600 -0.714 0.000 1.033 317 K CA -0.985 55.033 56.287 -0.448 0.000 0.884 317 K CB 1.740 34.075 32.500 -0.276 0.000 1.107 317 K HN 0.654 nan 8.250 nan 0.000 0.460 318 L N 3.012 124.011 121.223 -0.374 0.000 2.490 318 L HA -0.105 4.665 4.340 0.716 0.000 0.274 318 L C 1.614 178.353 176.870 -0.218 0.000 1.201 318 L CA 0.826 55.459 54.840 -0.346 0.000 0.869 318 L CB 0.772 42.446 42.059 -0.643 0.000 1.123 318 L HN 0.777 nan 8.230 nan 0.000 0.484 319 S N 2.694 118.321 115.700 -0.122 0.000 2.370 319 S HA -0.192 4.707 4.470 0.716 0.000 0.226 319 S C 0.859 175.412 174.600 -0.078 0.000 1.033 319 S CA 1.204 59.300 58.200 -0.172 0.000 1.011 319 S CB -0.639 62.364 63.200 -0.328 0.000 0.852 319 S HN 0.773 nan 8.310 nan 0.000 0.457 320 N N 0.781 119.447 118.700 -0.057 0.000 2.501 320 N HA 0.271 5.441 4.740 0.716 0.000 0.245 320 N C 0.709 176.111 175.510 -0.179 0.000 0.974 320 N CA -0.456 52.477 53.050 -0.195 0.000 0.941 320 N CB 1.032 39.146 38.487 -0.621 0.000 1.122 320 N HN 0.285 nan 8.380 nan 0.000 0.507 321 Q N 2.336 122.077 119.800 -0.099 0.000 2.156 321 Q HA -0.224 4.546 4.340 0.716 0.000 0.211 321 Q C 0.891 176.875 176.000 -0.027 0.000 0.995 321 Q CA 2.415 58.193 55.803 -0.041 0.000 0.877 321 Q CB -0.030 28.693 28.738 -0.024 0.000 0.920 321 Q HN 0.627 nan 8.270 nan 0.000 0.416 322 S N -1.591 114.065 115.700 -0.074 0.000 2.572 322 S HA 0.540 5.440 4.470 0.716 0.000 0.228 322 S C 0.616 175.169 174.600 -0.078 0.000 0.963 322 S CA -0.145 58.026 58.200 -0.048 0.000 0.939 322 S CB 0.238 63.413 63.200 -0.041 0.000 0.804 322 S HN 0.797 nan 8.310 nan 0.000 0.480 323 G N 0.702 109.399 108.800 -0.172 0.000 2.756 323 G HA2 -0.146 4.244 3.960 0.716 0.000 0.678 323 G HA3 -0.146 4.244 3.960 0.716 0.000 0.678 323 G C -1.093 173.619 174.900 -0.315 0.000 1.349 323 G CA -0.877 44.123 45.100 -0.166 0.000 0.847 323 G HN 0.358 nan 8.290 nan 0.000 0.548 324 Y N 1.144 121.479 120.300 0.059 0.000 2.919 324 Y HA 0.421 5.403 4.550 0.719 0.000 0.341 324 Y C -1.038 174.950 175.900 0.145 0.000 1.045 324 Y CA -1.430 56.734 58.100 0.106 0.000 1.218 324 Y CB 1.668 40.209 38.460 0.135 0.000 1.137 324 Y HN 0.376 nan 8.280 nan 0.000 0.577 325 P HA -0.191 nan 4.420 nan 0.000 0.221 325 P C 1.112 178.539 177.300 0.212 0.000 1.145 325 P CA 1.377 64.588 63.100 0.185 0.000 0.795 325 P CB 0.398 32.167 31.700 0.114 0.000 0.775 326 A N -1.069 121.883 122.820 0.220 0.000 2.251 326 A HA 0.088 4.837 4.320 0.716 0.000 0.209 326 A C 0.661 178.353 177.584 0.180 0.000 1.187 326 A CA -0.621 51.517 52.037 0.168 0.000 0.823 326 A CB -1.470 17.610 19.000 0.133 0.000 0.846 326 A HN 0.127 nan 8.150 nan 0.000 0.486 327 F N 0.509 120.528 119.950 0.115 0.000 2.623 327 F HA 0.069 5.028 4.527 0.720 0.000 0.381 327 F C 1.345 177.155 175.800 0.016 0.000 1.081 327 F CA 0.330 58.379 58.000 0.082 0.000 1.293 327 F CB 0.693 39.770 39.000 0.128 0.000 1.006 327 F HN 0.144 nan 8.300 nan 0.000 0.578 328 R N 3.345 123.384 120.500 -0.769 0.000 2.173 328 R HA 0.358 5.127 4.340 0.716 0.000 0.208 328 R C 0.683 176.589 176.300 -0.657 0.000 1.035 328 R CA 0.920 56.690 56.100 -0.550 0.000 1.004 328 R CB -0.257 29.802 30.300 -0.402 0.000 0.917 328 R HN 1.023 nan 8.270 nan 0.000 0.462 329 G N -1.539 106.714 108.800 -0.912 0.000 2.260 329 G HA2 0.048 4.438 3.960 0.716 0.000 0.250 329 G HA3 0.048 4.438 3.960 0.716 0.000 0.250 329 G C -1.744 173.084 174.900 -0.121 0.000 1.340 329 G CA -0.595 44.193 45.100 -0.521 0.000 1.056 329 G HN 0.041 nan 8.290 nan 0.000 0.471 330 L N 0.872 122.142 121.223 0.079 0.000 2.362 330 L HA 0.755 5.525 4.340 0.716 0.000 0.271 330 L C 0.209 177.237 176.870 0.262 0.000 1.002 330 L CA -0.910 54.071 54.840 0.235 0.000 0.818 330 L CB 2.005 44.240 42.059 0.295 0.000 1.298 330 L HN 0.721 nan 8.230 nan 0.000 0.420 331 M N 2.275 122.009 119.600 0.223 0.000 2.537 331 M HA 0.557 5.467 4.480 0.716 0.000 0.324 331 M C -1.074 175.329 176.300 0.171 0.000 1.187 331 M CA 0.018 55.402 55.300 0.140 0.000 0.993 331 M CB 1.972 34.481 32.600 -0.152 0.000 1.666 331 M HN 0.583 nan 8.290 nan 0.000 0.461 332 S N 3.626 119.367 115.700 0.069 0.000 2.548 332 S HA 0.484 5.383 4.470 0.716 0.000 0.276 332 S C -1.958 172.679 174.600 0.062 0.000 1.129 332 S CA -0.630 57.475 58.200 -0.159 0.000 0.931 332 S CB 1.219 63.880 63.200 -0.899 0.000 1.068 332 S HN 0.773 nan 8.310 nan 0.000 0.480 333 W N 6.015 127.224 121.300 -0.152 0.000 2.311 333 W HA 0.541 5.602 4.660 0.669 0.000 0.317 333 W C -0.421 176.050 176.519 -0.079 0.000 1.065 333 W CA -0.331 56.964 57.345 -0.083 0.000 1.364 333 W CB 0.701 30.071 29.460 -0.149 0.000 1.233 333 W HN 0.865 nan 8.180 nan 0.000 0.409 334 S N 3.344 118.889 115.700 -0.258 0.000 2.688 334 S HA 0.407 5.307 4.470 0.716 0.000 0.275 334 S C 0.678 175.009 174.600 -0.449 0.000 1.175 334 S CA -0.813 57.099 58.200 -0.479 0.000 0.818 334 S CB 1.599 64.203 63.200 -0.993 0.000 1.157 334 S HN 0.387 nan 8.310 nan 0.000 0.482 335 I N 1.623 121.804 120.570 -0.647 0.000 2.208 335 I HA -0.222 4.378 4.170 0.716 0.000 0.245 335 I C 2.413 178.284 176.117 -0.410 0.000 1.097 335 I CA 1.407 62.357 61.300 -0.583 0.000 1.363 335 I CB -0.598 37.013 38.000 -0.650 0.000 1.051 335 I HN 0.647 nan 8.210 nan 0.000 0.413 336 N N -0.141 118.115 118.700 -0.739 0.000 2.120 336 N HA -0.206 4.964 4.740 0.716 0.000 0.188 336 N C 1.804 176.938 175.510 -0.628 0.000 1.024 336 N CA 1.594 54.135 53.050 -0.849 0.000 0.852 336 N CB -0.281 37.271 38.487 -1.558 0.000 1.003 336 N HN 0.419 nan 8.380 nan 0.000 0.424 337 W N 1.700 122.700 121.300 -0.500 0.000 2.388 337 W HA -0.145 4.937 4.660 0.703 0.000 0.294 337 W C 2.202 178.591 176.519 -0.216 0.000 1.212 337 W CA 0.676 57.849 57.345 -0.287 0.000 1.271 337 W CB -0.380 28.943 29.460 -0.227 0.000 1.126 337 W HN 0.161 nan 8.180 nan 0.000 0.535 338 D N -0.017 120.414 120.400 0.051 0.000 2.104 338 D HA -0.219 4.851 4.640 0.716 0.000 0.194 338 D C 2.170 178.321 176.300 -0.249 0.000 0.994 338 D CA 2.172 56.221 54.000 0.082 0.000 0.830 338 D CB -0.399 40.621 40.800 0.366 0.000 0.959 338 D HN -0.003 nan 8.370 nan 0.000 0.452 339 A N 0.038 122.594 122.820 -0.439 0.000 2.019 339 A HA -0.156 4.594 4.320 0.716 0.000 0.219 339 A C 2.121 179.336 177.584 -0.615 0.000 1.164 339 A CA 1.513 52.985 52.037 -0.942 0.000 0.644 339 A CB -0.587 18.111 19.000 -0.504 0.000 0.805 339 A HN 0.267 nan 8.150 nan 0.000 0.449 340 K N -0.878 119.323 120.400 -0.333 0.000 2.418 340 K HA -0.032 4.718 4.320 0.716 0.000 0.195 340 K C 0.603 177.151 176.600 -0.087 0.000 1.035 340 K CA 0.794 56.966 56.287 -0.191 0.000 1.003 340 K CB -0.015 32.378 32.500 -0.179 0.000 0.793 340 K HN 0.361 nan 8.250 nan 0.000 0.494 341 N N 0.927 119.575 118.700 -0.086 0.000 2.535 341 N HA 0.113 5.283 4.740 0.716 0.000 0.294 341 N C -1.265 174.240 175.510 -0.008 0.000 1.408 341 N CA -0.094 52.952 53.050 -0.006 0.000 0.927 341 N CB -0.371 38.154 38.487 0.062 0.000 1.276 341 N HN 0.200 nan 8.380 nan 0.000 0.505 342 N N -0.008 118.665 118.700 -0.045 0.000 2.741 342 N HA -0.236 4.934 4.740 0.716 0.000 0.250 342 N C -0.827 174.820 175.510 0.228 0.000 1.115 342 N CA 0.491 53.594 53.050 0.089 0.000 0.724 342 N CB -1.440 37.099 38.487 0.088 0.000 1.090 342 N HN 0.273 nan 8.380 nan 0.000 0.558 343 F N -1.344 118.662 119.950 0.094 0.000 3.100 343 F HA -0.298 4.658 4.527 0.715 0.000 0.283 343 F C 1.659 177.516 175.800 0.096 0.000 0.900 343 F CA 1.372 59.440 58.000 0.113 0.000 1.010 343 F CB -1.783 37.260 39.000 0.071 0.000 1.029 343 F HN 0.406 nan 8.300 nan 0.000 0.637 344 E N 0.417 120.742 120.200 0.208 0.000 2.058 344 E HA -0.249 4.530 4.350 0.716 0.000 0.194 344 E C 2.092 178.753 176.600 0.102 0.000 0.997 344 E CA 1.877 58.357 56.400 0.133 0.000 0.801 344 E CB -0.164 29.619 29.700 0.138 0.000 0.746 344 E HN 0.563 nan 8.360 nan 0.000 0.450 345 F N 1.355 121.372 119.950 0.112 0.000 2.084 345 F HA -0.228 4.735 4.527 0.727 0.000 0.296 345 F C 2.737 178.584 175.800 0.077 0.000 1.111 345 F CA 2.110 60.214 58.000 0.172 0.000 1.224 345 F CB -0.397 38.817 39.000 0.357 0.000 0.991 345 F HN 0.110 nan 8.300 nan 0.000 0.471 346 S N 0.353 116.237 115.700 0.307 0.000 2.356 346 S HA -0.210 4.690 4.470 0.716 0.000 0.223 346 S C 1.794 176.334 174.600 -0.101 0.000 1.032 346 S CA 1.416 59.574 58.200 -0.071 0.000 1.005 346 S CB -0.887 62.157 63.200 -0.261 0.000 0.867 346 S HN 0.416 nan 8.310 nan 0.000 0.449 347 N N 2.492 121.171 118.700 -0.034 0.000 2.106 347 N HA 0.024 5.194 4.740 0.716 0.000 0.188 347 N C 1.699 177.114 175.510 -0.157 0.000 1.029 347 N CA 1.231 54.235 53.050 -0.077 0.000 0.848 347 N CB -0.792 37.679 38.487 -0.027 0.000 1.007 347 N HN 0.465 nan 8.380 nan 0.000 0.423 348 N N -0.097 118.437 118.700 -0.277 0.000 2.084 348 N HA -0.135 5.035 4.740 0.716 0.000 0.190 348 N C 1.353 176.570 175.510 -0.488 0.000 1.030 348 N CA 1.141 53.917 53.050 -0.457 0.000 0.849 348 N CB -0.226 37.820 38.487 -0.735 0.000 1.012 348 N HN 0.334 nan 8.380 nan 0.000 0.423 349 Y N 0.772 120.884 120.300 -0.313 0.000 2.420 349 Y HA 0.061 5.042 4.550 0.719 0.000 0.292 349 Y C 2.471 178.287 175.900 -0.141 0.000 1.119 349 Y CA 0.329 58.208 58.100 -0.368 0.000 1.229 349 Y CB -0.333 37.795 38.460 -0.553 0.000 1.026 349 Y HN -0.054 nan 8.280 nan 0.000 0.554 350 R N 0.908 121.430 120.500 0.037 0.000 2.073 350 R HA -0.140 4.630 4.340 0.716 0.000 0.234 350 R C 2.216 178.550 176.300 0.056 0.000 1.134 350 R CA 2.320 58.468 56.100 0.079 0.000 0.952 350 R CB -0.970 29.317 30.300 -0.022 0.000 0.850 350 R HN 0.422 nan 8.270 nan 0.000 0.433 351 T N -1.870 112.676 114.554 -0.014 0.000 2.746 351 T HA -0.219 4.560 4.350 0.716 0.000 0.267 351 T C 1.895 176.586 174.700 -0.015 0.000 1.039 351 T CA 1.361 63.447 62.100 -0.023 0.000 1.142 351 T CB -0.810 68.027 68.868 -0.051 0.000 0.866 351 T HN 0.394 nan 8.240 nan 0.000 0.444 352 Y N 1.536 121.738 120.300 -0.162 0.000 2.097 352 Y HA -0.065 4.914 4.550 0.715 0.000 0.282 352 Y C 1.904 177.723 175.900 -0.135 0.000 1.152 352 Y CA 1.255 59.228 58.100 -0.212 0.000 1.136 352 Y CB -0.619 37.622 38.460 -0.366 0.000 0.975 352 Y HN 0.173 nan 8.280 nan 0.000 0.498 353 F N 0.670 120.652 119.950 0.052 0.000 2.186 353 F HA -0.126 4.830 4.527 0.716 0.000 0.299 353 F C 2.135 177.885 175.800 -0.085 0.000 1.090 353 F CA 1.475 59.455 58.000 -0.033 0.000 1.307 353 F CB -0.866 38.192 39.000 0.097 0.000 1.019 353 F HN 0.093 nan 8.300 nan 0.000 0.489 354 D N -0.365 120.101 120.400 0.111 0.000 2.178 354 D HA -0.096 4.974 4.640 0.716 0.000 0.201 354 D C 2.518 178.807 176.300 -0.019 0.000 0.980 354 D CA 1.351 55.374 54.000 0.038 0.000 0.842 354 D CB -0.800 40.013 40.800 0.021 0.000 0.948 354 D HN 0.307 nan 8.370 nan 0.000 0.472 355 G N 0.063 108.818 108.800 -0.075 0.000 2.534 355 G HA2 -0.018 4.371 3.960 0.716 0.000 0.217 355 G HA3 -0.018 4.371 3.960 0.716 0.000 0.217 355 G C 0.933 175.760 174.900 -0.122 0.000 1.128 355 G CA 0.029 45.066 45.100 -0.105 0.000 0.784 355 G HN 0.182 nan 8.290 nan 0.000 0.542 356 L N 0.000 121.142 121.223 -0.135 0.000 2.949 356 L HA 0.000 4.770 4.340 0.716 0.000 0.249 356 L CA 0.000 54.782 54.840 -0.097 0.000 0.813 356 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 356 L HN 0.000 nan 8.230 nan 0.000 0.502