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 2bwn_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDYNLALDKA IQKLHDEGRY RTFIDIEREK GAFPKAQWNR PDGGKQDITV DATA SEQUENCE WCGNDYLGMG QHPVVLAAMH EALEAVGAGS GGTRNISGTT AYHRRLEAEI DATA SEQUENCE AGLHQKEAAL VFSSAYNAND ATLSTLRVLF PGLIIYSDSL NHASMIEGIK DATA SEQUENCE RNAGPKRIFR HNDVAHLREL IAADDPAAPK LIAFESVYSM DGDFGPIKEI DATA SEQUENCE CDIAEEFGAL TYIDEVHAVG MYGPRGAGVA ERDGLMHRID IFNGTLAXAY DATA SEQUENCE GVFGGYIAAS ARMVDAVRSY APGFIFSTSL PPAIAAGAQA SIAFLKTAEG DATA SEQUENCE QKLRDAQQMH AKVLKMRLKA LGMPIIDHGS HIVPVVIGDP VHTKAVSDML DATA SEQUENCE LSDYGVYVQP INFPTVPRGT ERLRFTPSPV HDLKQIDGLV HAMDL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.034 176.300 -0.443 0.000 1.140 1 M CA 0.000 55.082 55.300 -0.363 0.000 0.988 1 M CB 0.000 32.376 32.600 -0.373 0.000 1.302 2 D N 0.359 120.568 120.400 -0.319 0.000 2.468 2 D HA 0.351 4.997 4.640 0.010 0.000 0.218 2 D C -0.116 176.062 176.300 -0.204 0.000 1.155 2 D CA 0.070 53.958 54.000 -0.187 0.000 0.924 2 D CB 0.163 40.910 40.800 -0.087 0.000 1.029 2 D HN 0.580 nan 8.370 nan 0.000 0.515 3 Y N 1.998 122.300 120.300 0.004 0.000 2.200 3 Y HA -0.130 4.420 4.550 0.000 0.000 0.290 3 Y C 2.181 178.085 175.900 0.006 0.000 1.137 3 Y CA 0.720 58.823 58.100 0.005 0.000 1.163 3 Y CB -0.186 38.277 38.460 0.005 0.000 0.988 3 Y HN 0.364 nan 8.280 nan 0.000 0.518 4 N N 0.175 118.964 118.700 0.148 0.000 2.188 4 N HA -0.144 4.602 4.740 0.010 0.000 0.184 4 N C 1.909 177.450 175.510 0.052 0.000 1.018 4 N CA 1.005 54.107 53.050 0.088 0.000 0.858 4 N CB -0.578 37.950 38.487 0.069 0.000 0.989 4 N HN 0.293 nan 8.380 nan 0.000 0.426 5 L N 1.385 122.625 121.223 0.028 0.000 2.012 5 L HA -0.085 4.261 4.340 0.010 0.000 0.210 5 L C 2.158 179.036 176.870 0.013 0.000 1.073 5 L CA 1.768 56.615 54.840 0.010 0.000 0.748 5 L CB -0.997 41.056 42.059 -0.011 0.000 0.891 5 L HN 0.122 nan 8.230 nan 0.000 0.431 6 A N -0.403 122.423 122.820 0.010 0.000 1.917 6 A HA -0.214 4.112 4.320 0.010 0.000 0.219 6 A C 2.282 179.889 177.584 0.038 0.000 1.182 6 A CA 2.226 54.274 52.037 0.018 0.000 0.633 6 A CB -1.042 17.969 19.000 0.018 0.000 0.819 6 A HN 0.544 nan 8.150 nan 0.000 0.448 7 L N -0.693 120.563 121.223 0.055 0.000 2.046 7 L HA -0.207 4.139 4.340 0.010 0.000 0.208 7 L C 2.222 179.117 176.870 0.042 0.000 1.077 7 L CA 1.502 56.373 54.840 0.052 0.000 0.747 7 L CB -0.730 41.366 42.059 0.061 0.000 0.896 7 L HN 0.298 nan 8.230 nan 0.000 0.432 8 D N 0.348 120.771 120.400 0.038 0.000 2.104 8 D HA -0.177 4.469 4.640 0.010 0.000 0.194 8 D C 2.217 178.537 176.300 0.033 0.000 0.994 8 D CA 1.249 55.270 54.000 0.035 0.000 0.830 8 D CB -0.055 40.761 40.800 0.027 0.000 0.959 8 D HN 0.255 nan 8.370 nan 0.000 0.452 9 K N 0.474 120.890 120.400 0.025 0.000 2.063 9 K HA -0.077 4.249 4.320 0.010 0.000 0.208 9 K C 2.119 178.734 176.600 0.024 0.000 1.048 9 K CA 1.186 57.486 56.287 0.022 0.000 0.928 9 K CB -0.085 32.423 32.500 0.014 0.000 0.713 9 K HN 0.035 nan 8.250 nan 0.000 0.442 10 A N 1.276 124.111 122.820 0.025 0.000 1.898 10 A HA -0.129 4.197 4.320 0.010 0.000 0.216 10 A C 2.116 179.710 177.584 0.017 0.000 1.181 10 A CA 1.256 53.305 52.037 0.021 0.000 0.620 10 A CB -0.474 18.540 19.000 0.023 0.000 0.819 10 A HN 0.158 nan 8.150 nan 0.000 0.442 11 I N -1.098 119.486 120.570 0.023 0.000 2.233 11 I HA -0.226 3.950 4.170 0.010 0.000 0.243 11 I C 2.723 178.825 176.117 -0.026 0.000 1.093 11 I CA 1.602 62.906 61.300 0.006 0.000 1.380 11 I CB -0.265 37.758 38.000 0.038 0.000 1.067 11 I HN 0.352 nan 8.210 nan 0.000 0.413 12 Q N 1.623 121.456 119.800 0.054 0.000 2.135 12 Q HA -0.260 4.086 4.340 0.010 0.000 0.204 12 Q C 2.101 178.145 176.000 0.074 0.000 0.981 12 Q CA 1.774 57.640 55.803 0.104 0.000 0.856 12 Q CB -0.312 28.467 28.738 0.069 0.000 0.902 12 Q HN 0.250 nan 8.270 nan 0.000 0.425 13 K N -0.329 120.096 120.400 0.040 0.000 2.063 13 K HA -0.164 4.162 4.320 0.010 0.000 0.208 13 K C 1.934 178.557 176.600 0.038 0.000 1.048 13 K CA 1.479 57.788 56.287 0.036 0.000 0.928 13 K CB -0.211 32.305 32.500 0.027 0.000 0.713 13 K HN 0.338 nan 8.250 nan 0.000 0.442 14 L N -0.539 120.691 121.223 0.012 0.000 2.027 14 L HA -0.165 4.181 4.340 0.010 0.000 0.206 14 L C 2.324 179.221 176.870 0.045 0.000 1.074 14 L CA 1.435 56.284 54.840 0.014 0.000 0.745 14 L CB -0.593 41.467 42.059 0.002 0.000 0.898 14 L HN 0.313 nan 8.230 nan 0.000 0.433 15 H N -0.370 118.738 119.070 0.063 0.000 2.352 15 H HA -0.186 4.376 4.556 0.009 0.000 0.299 15 H C 1.905 177.239 175.328 0.010 0.000 1.097 15 H CA 1.433 57.481 56.048 -0.001 0.000 1.311 15 H CB 0.061 29.760 29.762 -0.105 0.000 1.377 15 H HN 0.289 nan 8.280 nan 0.000 0.504 16 D N 0.550 121.030 120.400 0.133 0.000 2.144 16 D HA -0.121 4.525 4.640 0.010 0.000 0.199 16 D C 1.363 177.703 176.300 0.066 0.000 0.984 16 D CA 1.177 55.222 54.000 0.075 0.000 0.834 16 D CB -0.167 40.665 40.800 0.053 0.000 0.955 16 D HN 0.541 nan 8.370 nan 0.000 0.465 17 E N -0.582 119.663 120.200 0.075 0.000 2.476 17 E HA 0.216 4.572 4.350 0.010 0.000 0.191 17 E C 1.111 177.763 176.600 0.086 0.000 1.064 17 E CA 0.212 56.658 56.400 0.077 0.000 0.866 17 E CB 0.298 30.050 29.700 0.087 0.000 0.952 17 E HN 0.243 nan 8.360 nan 0.000 0.492 18 G N 2.785 111.641 108.800 0.093 0.000 2.187 18 G HA2 -0.383 3.583 3.960 0.010 0.000 0.261 18 G HA3 -0.383 3.583 3.960 0.010 0.000 0.261 18 G C 0.914 175.876 174.900 0.104 0.000 1.000 18 G CA 0.980 46.139 45.100 0.098 0.000 0.718 18 G HN 0.464 nan 8.290 nan 0.000 0.519 19 R N -1.181 119.378 120.500 0.099 0.000 2.432 19 R HA 0.366 4.712 4.340 0.010 0.000 0.260 19 R C 0.742 177.068 176.300 0.044 0.000 0.935 19 R CA -0.567 55.571 56.100 0.064 0.000 1.080 19 R CB 0.200 30.524 30.300 0.040 0.000 1.155 19 R HN 0.342 nan 8.270 nan 0.000 0.531 20 Y N 2.819 123.080 120.300 -0.065 0.000 2.632 20 Y HA 0.081 4.636 4.550 0.009 0.000 0.329 20 Y C -0.234 175.629 175.900 -0.062 0.000 1.174 20 Y CA -0.001 58.019 58.100 -0.134 0.000 1.469 20 Y CB 0.520 38.837 38.460 -0.237 0.000 1.242 20 Y HN 0.025 nan 8.280 nan 0.000 0.540 21 R N 4.163 124.383 120.500 -0.466 0.000 2.294 21 R HA 0.338 4.683 4.340 0.010 0.000 0.319 21 R C -0.702 175.358 176.300 -0.399 0.000 0.984 21 R CA -0.618 55.312 56.100 -0.283 0.000 0.861 21 R CB 1.062 31.247 30.300 -0.192 0.000 1.104 21 R HN 0.600 nan 8.270 nan 0.000 0.451 22 T N 3.991 118.481 114.554 -0.108 0.000 2.749 22 T HA 0.318 4.674 4.350 0.010 0.000 0.287 22 T C -0.240 174.494 174.700 0.056 0.000 0.970 22 T CA -0.490 61.587 62.100 -0.038 0.000 0.980 22 T CB 0.294 69.230 68.868 0.112 0.000 0.924 22 T HN 0.156 nan 8.240 nan 0.000 0.456 23 F N 2.838 122.800 119.950 0.019 0.000 2.429 23 F HA 0.329 4.862 4.527 0.009 0.000 0.348 23 F C 0.718 176.543 175.800 0.042 0.000 1.109 23 F CA -1.749 56.263 58.000 0.020 0.000 1.232 23 F CB 0.266 39.276 39.000 0.017 0.000 1.157 23 F HN 0.305 nan 8.300 nan 0.000 0.564 24 I N 3.219 123.905 120.570 0.193 0.000 2.315 24 I HA 0.081 4.257 4.170 0.010 0.000 0.291 24 I C 0.142 176.299 176.117 0.067 0.000 1.006 24 I CA -0.509 60.813 61.300 0.036 0.000 1.265 24 I CB 0.915 38.674 38.000 -0.402 0.000 1.387 24 I HN 0.441 nan 8.210 nan 0.000 0.475 25 D N 8.438 128.965 120.400 0.212 0.000 2.365 25 D HA 0.347 4.993 4.640 0.010 0.000 0.237 25 D C -0.359 176.046 176.300 0.175 0.000 1.190 25 D CA -0.177 53.916 54.000 0.155 0.000 0.867 25 D CB 0.765 41.654 40.800 0.149 0.000 1.050 25 D HN 0.512 nan 8.370 nan 0.000 0.491 26 I N -0.203 120.409 120.570 0.070 0.000 2.957 26 I HA 0.598 4.774 4.170 0.010 0.000 0.310 26 I C -0.904 175.238 176.117 0.040 0.000 1.063 26 I CA -0.882 60.458 61.300 0.066 0.000 1.033 26 I CB 2.350 40.348 38.000 -0.002 0.000 1.230 26 I HN 0.036 nan 8.210 nan 0.000 0.447 27 E N 3.323 123.552 120.200 0.049 0.000 2.279 27 E HA 0.389 4.745 4.350 0.010 0.000 0.252 27 E C -1.257 175.370 176.600 0.045 0.000 0.894 27 E CA -0.743 55.681 56.400 0.040 0.000 0.785 27 E CB 1.685 31.413 29.700 0.047 0.000 1.237 27 E HN 0.475 nan 8.360 nan 0.000 0.418 28 R N 1.762 122.272 120.500 0.015 0.000 2.679 28 R HA 0.028 4.374 4.340 0.010 0.000 0.268 28 R C 0.213 176.620 176.300 0.179 0.000 1.044 28 R CA 0.280 56.385 56.100 0.008 0.000 1.105 28 R CB 0.579 30.731 30.300 -0.246 0.000 0.989 28 R HN 0.512 nan 8.270 nan 0.000 0.447 29 E N 2.933 123.280 120.200 0.245 0.000 2.046 29 E HA 0.001 4.357 4.350 0.010 0.000 0.279 29 E C -0.512 176.269 176.600 0.301 0.000 0.989 29 E CA -0.522 56.019 56.400 0.235 0.000 0.798 29 E CB 0.677 30.465 29.700 0.147 0.000 1.086 29 E HN 0.147 nan 8.360 nan 0.000 0.399 30 K N 2.811 123.320 120.400 0.182 0.000 2.451 30 K HA 0.012 4.338 4.320 0.010 0.000 0.280 30 K C 0.683 177.181 176.600 -0.170 0.000 1.020 30 K CA 1.358 57.585 56.287 -0.100 0.000 1.008 30 K CB 0.657 33.123 32.500 -0.057 0.000 0.917 30 K HN 0.869 nan 8.250 nan 0.000 0.478 31 G N 2.563 111.146 108.800 -0.361 0.000 2.217 31 G HA2 -0.285 3.681 3.960 0.010 0.000 0.246 31 G HA3 -0.285 3.681 3.960 0.010 0.000 0.246 31 G C 0.339 175.152 174.900 -0.144 0.000 0.990 31 G CA 0.384 45.345 45.100 -0.232 0.000 0.627 31 G HN 0.841 nan 8.290 nan 0.000 0.522 32 A N -0.314 122.468 122.820 -0.064 0.000 2.568 32 A HA 0.703 5.029 4.320 0.010 0.000 0.287 32 A C 0.241 177.935 177.584 0.183 0.000 0.967 32 A CA -0.417 51.648 52.037 0.045 0.000 1.004 32 A CB 0.207 19.242 19.000 0.059 0.000 1.233 32 A HN 0.448 nan 8.150 nan 0.000 0.513 33 F N 1.165 121.078 119.950 -0.062 0.000 2.602 33 F HA 0.202 4.735 4.527 0.010 0.000 0.367 33 F C -1.064 174.640 175.800 -0.159 0.000 1.126 33 F CA -1.192 56.748 58.000 -0.100 0.000 1.321 33 F CB 0.371 39.310 39.000 -0.103 0.000 1.094 33 F HN 0.202 nan 8.300 nan 0.000 0.594 34 P HA -0.032 nan 4.420 nan 0.000 0.257 34 P C 0.101 177.376 177.300 -0.041 0.000 1.325 34 P CA 0.097 63.098 63.100 -0.166 0.000 0.850 34 P CB 0.160 31.580 31.700 -0.467 0.000 1.324 35 K N 1.110 121.546 120.400 0.060 0.000 2.355 35 K HA 0.445 4.771 4.320 0.010 0.000 0.270 35 K C -0.458 176.192 176.600 0.084 0.000 1.003 35 K CA -0.179 56.162 56.287 0.090 0.000 0.957 35 K CB 0.368 32.931 32.500 0.105 0.000 0.939 35 K HN 0.021 nan 8.250 nan 0.000 0.482 36 A N 2.916 125.791 122.820 0.091 0.000 2.609 36 A HA 0.257 4.583 4.320 0.010 0.000 0.291 36 A C -1.762 175.890 177.584 0.112 0.000 1.096 36 A CA -0.781 51.306 52.037 0.083 0.000 0.684 36 A CB 1.566 20.595 19.000 0.048 0.000 1.282 36 A HN 0.743 nan 8.150 nan 0.000 0.412 37 Q N 0.725 120.590 119.800 0.108 0.000 2.314 37 Q HA 0.422 4.768 4.340 0.010 0.000 0.259 37 Q C -1.483 174.625 176.000 0.179 0.000 0.951 37 Q CA -0.474 55.402 55.803 0.122 0.000 0.909 37 Q CB 1.019 29.804 28.738 0.078 0.000 1.236 37 Q HN 0.722 nan 8.270 nan 0.000 0.444 38 W N 5.783 127.074 121.300 -0.015 0.000 2.331 38 W HA 0.323 4.988 4.660 0.009 0.000 0.306 38 W C -1.030 175.474 176.519 -0.025 0.000 1.162 38 W CA -0.985 56.336 57.345 -0.041 0.000 1.232 38 W CB 0.753 30.174 29.460 -0.064 0.000 1.235 38 W HN 0.567 nan 8.180 nan 0.000 0.479 39 N N 7.072 125.760 118.700 -0.020 0.000 2.663 39 N HA 0.133 4.879 4.740 0.010 0.000 0.250 39 N C 0.072 175.347 175.510 -0.393 0.000 1.129 39 N CA -0.100 52.847 53.050 -0.172 0.000 0.995 39 N CB 0.306 38.785 38.487 -0.014 0.000 1.324 39 N HN 0.329 nan 8.380 nan 0.000 0.512 40 R N 1.674 121.683 120.500 -0.818 0.000 2.643 40 R HA 0.068 4.414 4.340 0.010 0.000 0.270 40 R C -1.078 175.030 176.300 -0.320 0.000 1.061 40 R CA -1.023 54.514 56.100 -0.940 0.000 1.107 40 R CB 0.395 30.058 30.300 -1.063 0.000 0.999 40 R HN 0.306 nan 8.270 nan 0.000 0.460 41 P HA -0.144 nan 4.420 nan 0.000 0.223 41 P C 0.271 177.544 177.300 -0.046 0.000 1.151 41 P CA 1.182 64.275 63.100 -0.012 0.000 0.787 41 P CB 0.074 31.822 31.700 0.081 0.000 0.788 42 D N -1.177 119.168 120.400 -0.092 0.000 2.336 42 D HA 0.077 4.723 4.640 0.010 0.000 0.229 42 D C 1.474 177.718 176.300 -0.094 0.000 1.061 42 D CA 0.516 54.469 54.000 -0.078 0.000 0.875 42 D CB -0.779 39.975 40.800 -0.077 0.000 0.904 42 D HN 0.268 nan 8.370 nan 0.000 0.525 43 G N -0.761 107.968 108.800 -0.117 0.000 2.241 43 G HA2 -0.200 3.766 3.960 0.010 0.000 0.244 43 G HA3 -0.200 3.766 3.960 0.010 0.000 0.244 43 G C 0.736 175.553 174.900 -0.138 0.000 0.998 43 G CA 0.094 45.131 45.100 -0.105 0.000 0.621 43 G HN 0.806 nan 8.290 nan 0.000 0.519 44 G N -0.001 108.688 108.800 -0.184 0.000 2.667 44 G HA2 0.496 4.462 3.960 0.010 0.000 0.250 44 G HA3 0.496 4.462 3.960 0.010 0.000 0.250 44 G C -0.100 174.651 174.900 -0.247 0.000 1.212 44 G CA 0.150 45.133 45.100 -0.194 0.000 0.874 44 G HN 0.515 nan 8.290 nan 0.000 0.561 45 K N -0.062 120.228 120.400 -0.182 0.000 2.371 45 K HA 0.471 4.797 4.320 0.010 0.000 0.251 45 K C -0.826 175.712 176.600 -0.103 0.000 0.934 45 K CA -0.632 55.561 56.287 -0.156 0.000 0.798 45 K CB 2.600 35.051 32.500 -0.083 0.000 1.204 45 K HN 0.631 nan 8.250 nan 0.000 0.427 46 Q N 2.057 121.825 119.800 -0.053 0.000 2.353 46 Q HA 0.175 4.521 4.340 0.010 0.000 0.275 46 Q C -1.614 174.468 176.000 0.137 0.000 1.029 46 Q CA -0.683 55.149 55.803 0.049 0.000 0.848 46 Q CB 1.959 30.742 28.738 0.075 0.000 1.390 46 Q HN 0.492 nan 8.270 nan 0.000 0.401 47 D N 3.443 123.920 120.400 0.127 0.000 2.341 47 D HA 0.460 5.106 4.640 0.010 0.000 0.245 47 D C 0.120 176.535 176.300 0.191 0.000 1.106 47 D CA 0.373 54.460 54.000 0.145 0.000 0.905 47 D CB 0.773 41.642 40.800 0.115 0.000 1.202 47 D HN 0.551 nan 8.370 nan 0.000 0.426 48 I N -2.955 117.732 120.570 0.194 0.000 3.279 48 I HA 0.540 4.716 4.170 0.010 0.000 0.315 48 I C -0.750 175.491 176.117 0.206 0.000 1.187 48 I CA -0.841 60.588 61.300 0.215 0.000 0.953 48 I CB 2.391 40.510 38.000 0.198 0.000 1.279 48 I HN -0.020 nan 8.210 nan 0.000 0.465 49 T N 2.099 116.815 114.554 0.271 0.000 2.807 49 T HA 0.535 4.890 4.350 0.010 0.000 0.279 49 T C -0.465 174.432 174.700 0.329 0.000 0.993 49 T CA -0.442 61.822 62.100 0.274 0.000 0.970 49 T CB 1.796 70.902 68.868 0.396 0.000 0.950 49 T HN 0.411 nan 8.240 nan 0.000 0.441 50 V N 3.499 123.516 119.914 0.171 0.000 2.461 50 V HA 0.245 4.371 4.120 0.010 0.000 0.275 50 V C -0.298 175.877 176.094 0.136 0.000 1.047 50 V CA -0.154 62.259 62.300 0.188 0.000 0.955 50 V CB 0.960 32.818 31.823 0.059 0.000 0.988 50 V HN 1.035 nan 8.190 nan 0.000 0.471 51 W N 2.587 123.956 121.300 0.114 0.000 2.534 51 W HA 0.266 4.931 4.660 0.010 0.000 0.339 51 W C 1.275 177.774 176.519 -0.032 0.000 0.961 51 W CA -0.259 57.135 57.345 0.082 0.000 1.545 51 W CB 0.753 30.292 29.460 0.131 0.000 1.104 51 W HN 0.780 nan 8.180 nan 0.000 0.538 52 C N -1.837 117.461 119.300 -0.004 0.000 3.240 52 C HA 0.714 5.180 4.460 0.010 0.000 0.271 52 C C 1.191 176.105 174.990 -0.128 0.000 1.534 52 C CA -0.297 58.643 59.018 -0.130 0.000 1.796 52 C CB -1.138 26.379 27.740 -0.372 0.000 2.892 52 C HN 0.075 nan 8.230 nan 0.000 0.566 53 G N 0.875 109.621 108.800 -0.091 0.000 2.572 53 G HA2 0.339 4.305 3.960 0.010 0.000 0.261 53 G HA3 0.339 4.305 3.960 0.010 0.000 0.261 53 G C 0.241 174.974 174.900 -0.279 0.000 1.197 53 G CA -0.439 44.574 45.100 -0.145 0.000 0.870 53 G HN 0.635 nan 8.290 nan 0.000 0.548 54 N N -0.810 117.681 118.700 -0.348 0.000 2.299 54 N HA -0.015 4.731 4.740 0.010 0.000 0.187 54 N C 0.061 175.205 175.510 -0.610 0.000 1.099 54 N CA -0.180 52.464 53.050 -0.676 0.000 0.867 54 N CB 0.516 38.812 38.487 -0.320 0.000 0.974 54 N HN 0.423 nan 8.380 nan 0.000 0.477 55 D N 0.374 120.605 120.400 -0.281 0.000 2.671 55 D HA -0.026 4.620 4.640 0.010 0.000 0.228 55 D C 0.375 176.674 176.300 -0.001 0.000 1.102 55 D CA -0.177 53.772 54.000 -0.086 0.000 1.044 55 D CB -0.281 40.498 40.800 -0.035 0.000 1.113 55 D HN 0.166 nan 8.370 nan 0.000 0.480 56 Y N 0.603 120.933 120.300 0.051 0.000 2.315 56 Y HA -0.083 4.473 4.550 0.010 0.000 0.288 56 Y C 1.753 177.680 175.900 0.044 0.000 1.154 56 Y CA 0.956 59.092 58.100 0.059 0.000 1.229 56 Y CB 0.020 38.488 38.460 0.012 0.000 0.980 56 Y HN 0.349 nan 8.280 nan 0.000 0.540 57 L N -1.670 119.667 121.223 0.191 0.000 2.959 57 L HA 0.344 4.690 4.340 0.010 0.000 0.259 57 L C 1.406 178.366 176.870 0.151 0.000 1.185 57 L CA 0.303 55.227 54.840 0.139 0.000 0.998 57 L CB 0.171 42.286 42.059 0.093 0.000 1.337 57 L HN 0.233 nan 8.230 nan 0.000 0.555 58 G N 0.586 109.490 108.800 0.173 0.000 2.225 58 G HA2 -0.328 3.638 3.960 0.010 0.000 0.267 58 G HA3 -0.328 3.638 3.960 0.010 0.000 0.267 58 G C 0.901 175.928 174.900 0.211 0.000 1.024 58 G CA 0.435 45.679 45.100 0.241 0.000 0.784 58 G HN 0.159 nan 8.290 nan 0.000 0.507 59 M N 0.151 119.866 119.600 0.191 0.000 2.374 59 M HA 0.036 4.522 4.480 0.010 0.000 0.264 59 M C 2.600 178.995 176.300 0.159 0.000 1.067 59 M CA 1.345 56.742 55.300 0.162 0.000 1.103 59 M CB -1.442 31.243 32.600 0.141 0.000 1.402 59 M HN 0.397 nan 8.290 nan 0.000 0.444 60 G N 0.967 109.913 108.800 0.243 0.000 2.479 60 G HA2 -0.230 3.736 3.960 0.010 0.000 0.220 60 G HA3 -0.230 3.736 3.960 0.010 0.000 0.220 60 G C 1.307 176.289 174.900 0.138 0.000 1.115 60 G CA 0.948 46.216 45.100 0.281 0.000 0.757 60 G HN 0.723 nan 8.290 nan 0.000 0.560 61 Q N -1.166 118.571 119.800 -0.104 0.000 2.194 61 Q HA 0.187 4.533 4.340 0.010 0.000 0.214 61 Q C 0.302 176.163 176.000 -0.231 0.000 0.838 61 Q CA -0.586 54.962 55.803 -0.425 0.000 0.972 61 Q CB 0.009 28.066 28.738 -1.135 0.000 1.131 61 Q HN 0.380 nan 8.270 nan 0.000 0.498 62 H N 3.363 122.320 119.070 -0.189 0.000 2.929 62 H HA 0.055 4.617 4.556 0.010 0.000 0.317 62 H C -1.488 173.729 175.328 -0.185 0.000 1.031 62 H CA -1.161 54.759 56.048 -0.212 0.000 1.466 62 H CB 1.502 31.107 29.762 -0.261 0.000 1.482 62 H HN 0.124 nan 8.280 nan 0.000 0.561 63 P HA -0.191 nan 4.420 nan 0.000 0.218 63 P C 1.593 178.931 177.300 0.063 0.000 1.148 63 P CA 1.597 64.672 63.100 -0.042 0.000 0.822 63 P CB 0.085 31.709 31.700 -0.127 0.000 0.784 64 V N -2.584 117.432 119.914 0.169 0.000 2.453 64 V HA -0.142 3.984 4.120 0.010 0.000 0.247 64 V C 2.364 178.452 176.094 -0.010 0.000 1.048 64 V CA 1.550 63.866 62.300 0.026 0.000 1.049 64 V CB -1.776 29.991 31.823 -0.094 0.000 0.672 64 V HN -0.079 nan 8.190 nan 0.000 0.457 65 V N 0.499 120.395 119.914 -0.030 0.000 2.307 65 V HA -0.180 3.946 4.120 0.010 0.000 0.245 65 V C 2.666 178.753 176.094 -0.012 0.000 1.045 65 V CA 2.429 64.713 62.300 -0.027 0.000 1.024 65 V CB -0.620 31.192 31.823 -0.017 0.000 0.651 65 V HN 0.483 nan 8.190 nan 0.000 0.449 66 L N -0.037 121.187 121.223 0.002 0.000 2.141 66 L HA -0.087 4.259 4.340 0.010 0.000 0.209 66 L C 2.703 179.615 176.870 0.070 0.000 1.094 66 L CA 1.264 56.097 54.840 -0.013 0.000 0.763 66 L CB -0.753 41.321 42.059 0.026 0.000 0.908 66 L HN 0.349 nan 8.230 nan 0.000 0.437 67 A N 0.245 123.122 122.820 0.095 0.000 1.902 67 A HA -0.186 4.140 4.320 0.010 0.000 0.217 67 A C 2.528 180.165 177.584 0.088 0.000 1.181 67 A CA 1.786 53.894 52.037 0.117 0.000 0.623 67 A CB -0.666 18.375 19.000 0.067 0.000 0.818 67 A HN 0.390 nan 8.150 nan 0.000 0.443 68 A N -0.788 122.059 122.820 0.044 0.000 1.969 68 A HA -0.053 4.273 4.320 0.010 0.000 0.218 68 A C 2.246 179.834 177.584 0.008 0.000 1.169 68 A CA 1.693 53.753 52.037 0.039 0.000 0.635 68 A CB -0.481 18.538 19.000 0.031 0.000 0.810 68 A HN 0.544 nan 8.150 nan 0.000 0.445 69 M N -1.538 118.032 119.600 -0.049 0.000 2.123 69 M HA -0.075 4.411 4.480 0.010 0.000 0.263 69 M C 2.162 178.382 176.300 -0.133 0.000 1.069 69 M CA 1.180 56.403 55.300 -0.128 0.000 1.133 69 M CB -0.628 31.855 32.600 -0.195 0.000 1.356 69 M HN 0.469 nan 8.290 nan 0.000 0.415 70 H N 0.480 119.535 119.070 -0.024 0.000 2.352 70 H HA -0.111 4.451 4.556 0.010 0.000 0.299 70 H C 2.041 177.357 175.328 -0.020 0.000 1.097 70 H CA 1.335 57.369 56.048 -0.023 0.000 1.311 70 H CB -0.328 29.424 29.762 -0.017 0.000 1.377 70 H HN 0.417 nan 8.280 nan 0.000 0.504 71 E N 0.578 120.849 120.200 0.117 0.000 2.077 71 E HA -0.108 4.248 4.350 0.010 0.000 0.193 71 E C 2.428 179.055 176.600 0.045 0.000 0.989 71 E CA 0.884 57.330 56.400 0.077 0.000 0.800 71 E CB -0.153 29.597 29.700 0.083 0.000 0.746 71 E HN 0.405 nan 8.360 nan 0.000 0.452 72 A N 1.309 124.126 122.820 -0.005 0.000 1.930 72 A HA -0.112 4.214 4.320 0.010 0.000 0.217 72 A C 2.353 179.851 177.584 -0.143 0.000 1.175 72 A CA 0.850 52.805 52.037 -0.137 0.000 0.627 72 A CB -0.641 18.168 19.000 -0.320 0.000 0.815 72 A HN 0.130 nan 8.150 nan 0.000 0.443 73 L N -0.569 120.600 121.223 -0.090 0.000 2.046 73 L HA -0.181 4.165 4.340 0.010 0.000 0.208 73 L C 2.603 179.458 176.870 -0.025 0.000 1.077 73 L CA 1.340 56.143 54.840 -0.062 0.000 0.747 73 L CB -0.503 41.536 42.059 -0.034 0.000 0.896 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 E N -0.039 120.163 120.200 0.005 0.000 2.152 74 E HA -0.126 4.230 4.350 0.010 0.000 0.192 74 E C 2.190 178.800 176.600 0.017 0.000 0.983 74 E CA 1.193 57.602 56.400 0.015 0.000 0.818 74 E CB -0.089 29.628 29.700 0.027 0.000 0.758 74 E HN 0.464 nan 8.360 nan 0.000 0.467 75 A N 0.826 123.660 122.820 0.024 0.000 1.854 75 A HA -0.086 4.240 4.320 0.010 0.000 0.214 75 A C 2.238 179.843 177.584 0.036 0.000 1.192 75 A CA 1.977 54.044 52.037 0.050 0.000 0.611 75 A CB -0.154 18.916 19.000 0.118 0.000 0.832 75 A HN 0.187 nan 8.150 nan 0.000 0.442 76 V N -4.918 114.993 119.914 -0.005 0.000 3.432 76 V HA 0.598 4.724 4.120 0.010 0.000 0.298 76 V C 0.949 177.021 176.094 -0.036 0.000 1.464 76 V CA 0.482 62.775 62.300 -0.012 0.000 1.046 76 V CB -0.797 31.016 31.823 -0.016 0.000 0.887 76 V HN 1.813 nan 8.190 nan 0.000 0.441 77 G N 0.495 109.267 108.800 -0.047 0.000 2.627 77 G HA2 0.166 4.132 3.960 0.010 0.000 0.214 77 G HA3 0.166 4.132 3.960 0.010 0.000 0.214 77 G C 0.716 175.580 174.900 -0.060 0.000 1.331 77 G CA -0.080 44.996 45.100 -0.040 0.000 0.891 77 G HN 1.322 nan 8.290 nan 0.000 0.539 78 A N -0.801 121.994 122.820 -0.043 0.000 1.872 78 A HA 0.574 4.899 4.320 0.010 0.000 0.214 78 A C 1.784 179.340 177.584 -0.047 0.000 1.187 78 A CA 2.626 54.635 52.037 -0.046 0.000 0.614 78 A CB -0.629 18.351 19.000 -0.033 0.000 0.826 78 A HN 2.469 nan 8.150 nan 0.000 0.442 79 G N -2.494 106.288 108.800 -0.031 0.000 3.105 79 G HA2 0.414 4.380 3.960 0.010 0.000 0.277 79 G HA3 0.414 4.380 3.960 0.010 0.000 0.277 79 G C 0.785 175.686 174.900 0.002 0.000 1.375 79 G CA 0.722 45.813 45.100 -0.014 0.000 0.962 79 G HN 0.553 nan 8.290 nan 0.000 0.541 80 S N -1.878 113.842 115.700 0.035 0.000 2.414 80 S HA 0.271 4.747 4.470 0.010 0.000 0.227 80 S C 1.997 176.610 174.600 0.022 0.000 1.022 80 S CA 1.391 59.626 58.200 0.058 0.000 0.958 80 S CB -0.206 63.051 63.200 0.095 0.000 0.797 80 S HN 2.557 nan 8.310 nan 0.000 0.493 81 G N 0.056 108.860 108.800 0.007 0.000 2.162 81 G HA2 0.122 4.088 3.960 0.010 0.000 0.260 81 G HA3 0.122 4.088 3.960 0.010 0.000 0.260 81 G C 0.482 175.373 174.900 -0.015 0.000 0.976 81 G CA -0.007 45.091 45.100 -0.003 0.000 0.655 81 G HN 1.592 nan 8.290 nan 0.000 0.533 82 G N -1.958 106.824 108.800 -0.030 0.000 2.441 82 G HA2 0.769 4.735 3.960 0.010 0.000 0.294 82 G HA3 0.769 4.735 3.960 0.010 0.000 0.294 82 G C -0.120 174.724 174.900 -0.094 0.000 1.393 82 G CA 0.662 45.731 45.100 -0.052 0.000 0.796 82 G HN 1.491 nan 8.290 nan 0.000 0.494 83 T N -1.083 113.400 114.554 -0.118 0.000 2.766 83 T HA 0.314 4.670 4.350 0.010 0.000 0.295 83 T C 1.454 176.012 174.700 -0.236 0.000 1.024 83 T CA -0.276 61.706 62.100 -0.196 0.000 1.018 83 T CB 1.180 69.927 68.868 -0.202 0.000 1.002 83 T HN 0.424 nan 8.240 nan 0.000 0.532 84 R N 0.947 121.240 120.500 -0.345 0.000 2.105 84 R HA -0.115 4.231 4.340 0.010 0.000 0.239 84 R C 2.202 178.404 176.300 -0.163 0.000 1.135 84 R CA 1.652 57.582 56.100 -0.284 0.000 0.967 84 R CB -1.393 28.721 30.300 -0.310 0.000 0.861 84 R HN 0.787 nan 8.270 nan 0.000 0.442 85 N N 0.675 119.277 118.700 -0.164 0.000 2.135 85 N HA -0.053 4.693 4.740 0.010 0.000 0.186 85 N C 0.430 175.885 175.510 -0.092 0.000 1.027 85 N CA 0.863 53.846 53.050 -0.111 0.000 0.849 85 N CB 0.169 38.577 38.487 -0.133 0.000 1.002 85 N HN 0.096 nan 8.380 nan 0.000 0.425 86 I N 1.158 121.668 120.570 -0.100 0.000 2.318 86 I HA 0.088 4.264 4.170 0.010 0.000 0.285 86 I C 0.314 176.395 176.117 -0.060 0.000 1.127 86 I CA -0.091 61.168 61.300 -0.068 0.000 1.243 86 I CB -0.018 37.947 38.000 -0.057 0.000 1.498 86 I HN 0.323 nan 8.210 nan 0.000 0.535 87 S N 1.877 117.547 115.700 -0.051 0.000 2.857 87 S HA -0.191 4.285 4.470 0.010 0.000 0.268 87 S C 1.238 175.815 174.600 -0.039 0.000 1.297 87 S CA 0.818 58.998 58.200 -0.033 0.000 1.280 87 S CB -2.002 61.187 63.200 -0.019 0.000 1.562 87 S HN 0.740 nan 8.310 nan 0.000 0.661 88 G N 0.547 109.297 108.800 -0.083 0.000 3.042 88 G HA2 0.387 4.353 3.960 0.010 0.000 0.212 88 G HA3 0.387 4.353 3.960 0.010 0.000 0.212 88 G C 0.222 174.989 174.900 -0.220 0.000 1.166 88 G CA 0.600 45.626 45.100 -0.122 0.000 0.767 88 G HN 0.661 nan 8.290 nan 0.000 0.546 89 T N 1.749 116.217 114.554 -0.144 0.000 2.729 89 T HA 0.462 4.817 4.350 0.010 0.000 0.296 89 T C 0.421 175.156 174.700 0.058 0.000 0.928 89 T CA 0.008 62.041 62.100 -0.112 0.000 1.045 89 T CB 1.115 69.949 68.868 -0.058 0.000 0.902 89 T HN 0.298 nan 8.240 nan 0.000 0.500 90 T N -0.231 114.483 114.554 0.266 0.000 2.930 90 T HA 0.676 5.032 4.350 0.010 0.000 0.290 90 T C 1.562 176.407 174.700 0.241 0.000 1.052 90 T CA -0.523 61.765 62.100 0.313 0.000 1.017 90 T CB 1.544 70.676 68.868 0.439 0.000 1.137 90 T HN 0.338 nan 8.240 nan 0.000 0.511 91 A N 0.273 123.152 122.820 0.097 0.000 2.032 91 A HA -0.010 4.316 4.320 0.010 0.000 0.221 91 A C 1.788 179.305 177.584 -0.112 0.000 1.165 91 A CA 1.341 53.344 52.037 -0.056 0.000 0.645 91 A CB -1.370 17.519 19.000 -0.185 0.000 0.807 91 A HN 0.899 nan 8.150 nan 0.000 0.453 92 Y N -0.818 119.471 120.300 -0.019 0.000 2.242 92 Y HA -0.178 4.378 4.550 0.010 0.000 0.291 92 Y C 2.486 178.292 175.900 -0.156 0.000 1.137 92 Y CA 1.865 59.895 58.100 -0.117 0.000 1.181 92 Y CB -0.591 37.752 38.460 -0.195 0.000 0.989 92 Y HN 0.510 nan 8.280 nan 0.000 0.527 93 H N -0.920 118.237 119.070 0.144 0.000 2.363 93 H HA -0.027 4.535 4.556 0.010 0.000 0.301 93 H C 2.198 177.551 175.328 0.041 0.000 1.074 93 H CA 1.326 57.425 56.048 0.084 0.000 1.354 93 H CB -0.053 29.753 29.762 0.074 0.000 1.397 93 H HN 0.117 nan 8.280 nan 0.000 0.516 94 R N 0.646 121.229 120.500 0.140 0.000 2.073 94 R HA -0.064 4.282 4.340 0.010 0.000 0.234 94 R C 2.306 178.610 176.300 0.007 0.000 1.134 94 R CA 1.349 57.484 56.100 0.058 0.000 0.952 94 R CB -0.160 30.160 30.300 0.033 0.000 0.850 94 R HN 0.346 nan 8.270 nan 0.000 0.433 95 R N 0.465 120.950 120.500 -0.024 0.000 2.096 95 R HA -0.117 4.229 4.340 0.010 0.000 0.235 95 R C 2.335 178.605 176.300 -0.051 0.000 1.127 95 R CA 0.947 57.015 56.100 -0.054 0.000 0.968 95 R CB -0.494 29.752 30.300 -0.090 0.000 0.861 95 R HN 0.100 nan 8.270 nan 0.000 0.440 96 L N 1.824 123.027 121.223 -0.033 0.000 1.989 96 L HA -0.189 4.157 4.340 0.010 0.000 0.211 96 L C 1.765 178.592 176.870 -0.072 0.000 1.071 96 L CA 1.872 56.681 54.840 -0.052 0.000 0.749 96 L CB -0.435 41.611 42.059 -0.020 0.000 0.890 96 L HN 0.120 nan 8.230 nan 0.000 0.431 97 E N -0.580 119.606 120.200 -0.024 0.000 2.118 97 E HA -0.220 4.136 4.350 0.010 0.000 0.195 97 E C 2.148 178.713 176.600 -0.058 0.000 0.992 97 E CA 1.126 57.508 56.400 -0.030 0.000 0.804 97 E CB -0.331 29.382 29.700 0.021 0.000 0.741 97 E HN 0.667 nan 8.360 nan 0.000 0.458 98 A N 1.222 124.012 122.820 -0.051 0.000 1.902 98 A HA -0.243 4.083 4.320 0.010 0.000 0.217 98 A C 2.068 179.599 177.584 -0.089 0.000 1.181 98 A CA 1.693 53.694 52.037 -0.059 0.000 0.623 98 A CB -0.371 18.599 19.000 -0.049 0.000 0.818 98 A HN 0.158 nan 8.150 nan 0.000 0.443 99 E N 0.170 120.302 120.200 -0.113 0.000 2.077 99 E HA -0.133 4.223 4.350 0.010 0.000 0.193 99 E C 1.695 178.169 176.600 -0.211 0.000 0.989 99 E CA 1.465 57.775 56.400 -0.150 0.000 0.800 99 E CB -0.328 29.276 29.700 -0.160 0.000 0.746 99 E HN 0.649 nan 8.360 nan 0.000 0.452 100 I N 0.246 120.662 120.570 -0.256 0.000 2.202 100 I HA -0.216 3.960 4.170 0.010 0.000 0.242 100 I C 2.398 178.384 176.117 -0.220 0.000 1.091 100 I CA 0.912 61.988 61.300 -0.374 0.000 1.368 100 I CB -0.412 37.247 38.000 -0.567 0.000 1.058 100 I HN 0.190 nan 8.210 nan 0.000 0.410 101 A N 1.049 123.794 122.820 -0.126 0.000 1.892 101 A HA -0.198 4.128 4.320 0.010 0.000 0.218 101 A C 2.434 179.986 177.584 -0.053 0.000 1.188 101 A CA 2.185 54.198 52.037 -0.041 0.000 0.631 101 A CB -1.555 17.431 19.000 -0.023 0.000 0.822 101 A HN 0.475 nan 8.150 nan 0.000 0.447 102 G N -0.597 108.148 108.800 -0.092 0.000 2.408 102 G HA2 -0.097 3.869 3.960 0.010 0.000 0.217 102 G HA3 -0.097 3.869 3.960 0.010 0.000 0.217 102 G C 1.482 176.297 174.900 -0.141 0.000 1.150 102 G CA 1.114 46.157 45.100 -0.094 0.000 0.776 102 G HN 0.478 nan 8.290 nan 0.000 0.542 103 L N 0.146 121.231 121.223 -0.231 0.000 2.017 103 L HA -0.020 4.326 4.340 0.010 0.000 0.208 103 L C 2.349 178.943 176.870 -0.460 0.000 1.073 103 L CA 1.974 56.596 54.840 -0.364 0.000 0.745 103 L CB -0.525 41.227 42.059 -0.511 0.000 0.894 103 L HN 0.379 nan 8.230 nan 0.000 0.432 104 H N -0.830 118.119 119.070 -0.202 0.000 2.539 104 H HA 0.191 4.753 4.556 0.010 0.000 0.269 104 H C 0.166 175.437 175.328 -0.096 0.000 0.980 104 H CA 0.130 56.014 56.048 -0.274 0.000 1.152 104 H CB 0.091 29.603 29.762 -0.416 0.000 1.407 104 H HN 0.373 nan 8.280 nan 0.000 0.564 105 Q N 0.521 120.330 119.800 0.014 0.000 2.468 105 Q HA -0.185 4.161 4.340 0.010 0.000 0.289 105 Q C -0.568 175.489 176.000 0.095 0.000 1.299 105 Q CA 0.469 56.300 55.803 0.045 0.000 0.838 105 Q CB -0.705 28.062 28.738 0.048 0.000 1.195 105 Q HN 0.323 nan 8.270 nan 0.000 0.456 106 K N -0.101 120.358 120.400 0.099 0.000 2.238 106 K HA 0.298 4.624 4.320 0.010 0.000 0.239 106 K C 0.922 177.559 176.600 0.063 0.000 0.987 106 K CA -0.558 55.794 56.287 0.109 0.000 0.857 106 K CB 0.727 33.318 32.500 0.152 0.000 1.154 106 K HN 0.101 nan 8.250 nan 0.000 0.439 107 E N 0.387 120.622 120.200 0.059 0.000 2.150 107 E HA -0.075 4.281 4.350 0.010 0.000 0.193 107 E C 0.192 176.810 176.600 0.029 0.000 0.985 107 E CA 0.869 57.291 56.400 0.038 0.000 0.814 107 E CB 0.252 29.975 29.700 0.038 0.000 0.752 107 E HN 0.556 nan 8.360 nan 0.000 0.466 108 A N -0.127 122.716 122.820 0.039 0.000 2.588 108 A HA 0.800 5.126 4.320 0.010 0.000 0.290 108 A C -1.605 176.005 177.584 0.043 0.000 1.136 108 A CA -0.164 51.889 52.037 0.027 0.000 0.681 108 A CB 1.745 20.757 19.000 0.019 0.000 1.282 108 A HN 0.085 nan 8.150 nan 0.000 0.421 109 A N -0.684 122.154 122.820 0.030 0.000 2.587 109 A HA 0.776 5.102 4.320 0.010 0.000 0.293 109 A C -2.078 175.538 177.584 0.053 0.000 1.087 109 A CA -0.387 51.684 52.037 0.057 0.000 0.692 109 A CB 1.518 20.519 19.000 0.002 0.000 1.291 109 A HN 1.921 nan 8.150 nan 0.000 0.407 110 L N 1.620 122.912 121.223 0.115 0.000 2.406 110 L HA 0.673 5.018 4.340 0.010 0.000 0.272 110 L C -0.458 176.528 176.870 0.192 0.000 0.980 110 L CA -0.534 54.335 54.840 0.048 0.000 0.831 110 L CB 1.870 43.878 42.059 -0.086 0.000 1.253 110 L HN 1.050 nan 8.230 nan 0.000 0.406 111 V N 1.484 121.500 119.914 0.170 0.000 2.567 111 V HA 0.667 4.793 4.120 0.010 0.000 0.289 111 V C -0.410 175.796 176.094 0.187 0.000 1.049 111 V CA -0.254 62.214 62.300 0.280 0.000 0.969 111 V CB 1.207 33.181 31.823 0.251 0.000 0.995 111 V HN 0.573 nan 8.190 nan 0.000 0.471 112 F N 1.379 121.471 119.950 0.236 0.000 2.639 112 F HA 0.550 5.082 4.527 0.009 0.000 0.339 112 F C 1.776 177.641 175.800 0.109 0.000 1.071 112 F CA -0.546 57.571 58.000 0.194 0.000 0.994 112 F CB 1.829 40.935 39.000 0.178 0.000 1.341 112 F HN 0.497 nan 8.300 nan 0.000 0.498 113 S N -0.313 115.565 115.700 0.297 0.000 2.419 113 S HA -0.050 4.426 4.470 0.010 0.000 0.235 113 S C 0.244 174.820 174.600 -0.039 0.000 1.019 113 S CA 1.235 59.539 58.200 0.174 0.000 0.982 113 S CB -0.392 62.925 63.200 0.195 0.000 0.789 113 S HN 0.623 nan 8.310 nan 0.000 0.490 114 S N -1.654 114.046 115.700 0.001 0.000 2.587 114 S HA 0.721 5.197 4.470 0.010 0.000 0.269 114 S C 0.375 174.948 174.600 -0.044 0.000 1.154 114 S CA -0.349 57.756 58.200 -0.157 0.000 0.824 114 S CB 1.191 64.301 63.200 -0.150 0.000 1.118 114 S HN 0.071 nan 8.310 nan 0.000 0.462 115 A N 0.565 123.325 122.820 -0.100 0.000 1.969 115 A HA 0.045 4.371 4.320 0.010 0.000 0.218 115 A C 1.751 179.286 177.584 -0.081 0.000 1.169 115 A CA 1.699 53.658 52.037 -0.130 0.000 0.635 115 A CB -1.328 17.561 19.000 -0.186 0.000 0.810 115 A HN 1.094 nan 8.150 nan 0.000 0.445 116 Y N 1.503 121.743 120.300 -0.100 0.000 2.081 116 Y HA -0.310 4.246 4.550 0.010 0.000 0.280 116 Y C 2.099 177.955 175.900 -0.074 0.000 1.163 116 Y CA 2.335 60.416 58.100 -0.032 0.000 1.135 116 Y CB -0.682 37.789 38.460 0.019 0.000 0.970 116 Y HN 0.497 nan 8.280 nan 0.000 0.498 117 N N -0.218 118.597 118.700 0.192 0.000 2.142 117 N HA -0.161 4.585 4.740 0.010 0.000 0.186 117 N C 2.021 177.327 175.510 -0.340 0.000 1.023 117 N CA 0.804 53.899 53.050 0.075 0.000 0.852 117 N CB -0.359 38.243 38.487 0.192 0.000 0.998 117 N HN 0.455 nan 8.380 nan 0.000 0.424 118 A N 1.817 124.285 122.820 -0.586 0.000 1.883 118 A HA -0.198 4.128 4.320 0.010 0.000 0.217 118 A C 2.011 179.258 177.584 -0.561 0.000 1.186 118 A CA 1.496 52.843 52.037 -1.150 0.000 0.624 118 A CB -0.504 18.127 19.000 -0.615 0.000 0.822 118 A HN 0.228 nan 8.150 nan 0.000 0.444 119 N N -0.027 118.498 118.700 -0.293 0.000 2.106 119 N HA -0.145 4.601 4.740 0.010 0.000 0.188 119 N C 1.560 176.934 175.510 -0.227 0.000 1.029 119 N CA 1.576 54.522 53.050 -0.174 0.000 0.848 119 N CB -0.518 37.867 38.487 -0.170 0.000 1.007 119 N HN 0.528 nan 8.380 nan 0.000 0.423 120 D N 0.722 120.965 120.400 -0.260 0.000 2.104 120 D HA -0.046 4.600 4.640 0.010 0.000 0.194 120 D C 1.718 177.962 176.300 -0.093 0.000 0.994 120 D CA 1.362 55.248 54.000 -0.189 0.000 0.830 120 D CB -0.183 40.529 40.800 -0.146 0.000 0.959 120 D HN 0.211 nan 8.370 nan 0.000 0.452 121 A N -0.513 122.259 122.820 -0.080 0.000 1.877 121 A HA -0.136 4.190 4.320 0.010 0.000 0.216 121 A C 2.416 180.025 177.584 0.041 0.000 1.186 121 A CA 2.404 54.464 52.037 0.039 0.000 0.620 121 A CB -0.971 18.141 19.000 0.186 0.000 0.822 121 A HN 0.339 nan 8.150 nan 0.000 0.443 122 T N 0.381 114.916 114.554 -0.031 0.000 2.777 122 T HA -0.031 4.325 4.350 0.010 0.000 0.266 122 T C 1.819 176.522 174.700 0.005 0.000 1.040 122 T CA 1.436 63.569 62.100 0.055 0.000 1.141 122 T CB -0.345 68.600 68.868 0.129 0.000 0.868 122 T HN 0.332 nan 8.240 nan 0.000 0.444 123 L N 1.548 122.700 121.223 -0.118 0.000 2.093 123 L HA -0.073 4.273 4.340 0.010 0.000 0.208 123 L C 2.925 179.740 176.870 -0.092 0.000 1.085 123 L CA 1.241 55.966 54.840 -0.191 0.000 0.755 123 L CB -0.635 41.222 42.059 -0.338 0.000 0.904 123 L HN 0.368 nan 8.230 nan 0.000 0.435 124 S N -1.653 114.012 115.700 -0.059 0.000 2.371 124 S HA -0.156 4.320 4.470 0.010 0.000 0.224 124 S C 1.938 176.541 174.600 0.005 0.000 1.029 124 S CA 1.485 59.671 58.200 -0.022 0.000 0.978 124 S CB -0.802 62.396 63.200 -0.004 0.000 0.833 124 S HN 0.324 nan 8.310 nan 0.000 0.466 125 T N 2.951 117.522 114.554 0.030 0.000 2.867 125 T HA 0.153 4.509 4.350 0.010 0.000 0.268 125 T C 1.666 176.348 174.700 -0.030 0.000 1.057 125 T CA 1.115 63.234 62.100 0.033 0.000 1.136 125 T CB -0.524 68.398 68.868 0.090 0.000 0.874 125 T HN 0.281 nan 8.240 nan 0.000 0.466 126 L N 0.441 121.662 121.223 -0.003 0.000 2.131 126 L HA -0.068 4.278 4.340 0.010 0.000 0.210 126 L C 2.830 179.721 176.870 0.035 0.000 1.092 126 L CA 1.204 56.058 54.840 0.023 0.000 0.759 126 L CB -0.410 41.738 42.059 0.148 0.000 0.903 126 L HN 0.173 nan 8.230 nan 0.000 0.435 127 R N -0.855 119.654 120.500 0.016 0.000 2.115 127 R HA -0.107 4.239 4.340 0.010 0.000 0.230 127 R C 2.185 178.469 176.300 -0.027 0.000 1.111 127 R CA 1.031 57.141 56.100 0.016 0.000 0.976 127 R CB -0.331 29.968 30.300 -0.003 0.000 0.870 127 R HN 0.221 nan 8.270 nan 0.000 0.445 128 V N 1.349 121.217 119.914 -0.076 0.000 2.379 128 V HA -0.180 3.946 4.120 0.010 0.000 0.245 128 V C 2.204 178.141 176.094 -0.262 0.000 1.044 128 V CA 1.501 63.723 62.300 -0.131 0.000 1.036 128 V CB -0.308 31.451 31.823 -0.106 0.000 0.664 128 V HN 0.268 nan 8.190 nan 0.000 0.453 129 L N -1.561 119.423 121.223 -0.397 0.000 2.217 129 L HA 0.012 4.358 4.340 0.010 0.000 0.211 129 L C 0.467 176.932 176.870 -0.674 0.000 1.107 129 L CA 1.082 55.524 54.840 -0.663 0.000 0.783 129 L CB -0.130 41.387 42.059 -0.902 0.000 0.919 129 L HN 0.280 nan 8.230 nan 0.000 0.442 130 F N -0.210 119.694 119.950 -0.077 0.000 2.550 130 F HA 0.382 4.915 4.527 0.010 0.000 0.348 130 F C -2.281 173.496 175.800 -0.039 0.000 1.219 130 F CA -3.369 54.604 58.000 -0.045 0.000 1.203 130 F CB 0.015 39.000 39.000 -0.025 0.000 1.436 130 F HN -0.295 nan 8.300 nan 0.000 0.541 131 P HA 0.137 nan 4.420 nan 0.000 0.260 131 P C 0.936 178.272 177.300 0.060 0.000 1.172 131 P CA 1.193 64.321 63.100 0.047 0.000 0.760 131 P CB 0.554 32.269 31.700 0.024 0.000 0.773 132 G N 1.997 110.819 108.800 0.038 0.000 2.141 132 G HA2 -0.268 3.698 3.960 0.010 0.000 0.242 132 G HA3 -0.268 3.698 3.960 0.010 0.000 0.242 132 G C -0.054 174.860 174.900 0.024 0.000 0.982 132 G CA -0.309 44.806 45.100 0.025 0.000 0.662 132 G HN 0.611 nan 8.290 nan 0.000 0.527 133 L N 1.362 122.612 121.223 0.045 0.000 2.559 133 L HA 0.489 4.835 4.340 0.010 0.000 0.274 133 L C 0.625 177.477 176.870 -0.030 0.000 1.205 133 L CA 0.231 55.092 54.840 0.034 0.000 0.907 133 L CB 0.256 42.368 42.059 0.089 0.000 1.153 133 L HN 0.210 nan 8.230 nan 0.000 0.490 134 I N 6.628 127.160 120.570 -0.064 0.000 2.336 134 I HA 0.319 4.495 4.170 0.010 0.000 0.292 134 I C -0.220 175.738 176.117 -0.264 0.000 0.991 134 I CA -0.326 60.854 61.300 -0.201 0.000 1.227 134 I CB 1.011 38.851 38.000 -0.266 0.000 1.366 134 I HN 0.483 nan 8.210 nan 0.000 0.466 135 I N 6.522 126.908 120.570 -0.306 0.000 2.354 135 I HA 0.265 4.441 4.170 0.010 0.000 0.292 135 I C -0.962 174.954 176.117 -0.335 0.000 0.989 135 I CA -0.634 60.539 61.300 -0.212 0.000 1.188 135 I CB 0.877 38.805 38.000 -0.121 0.000 1.342 135 I HN 0.392 nan 8.210 nan 0.000 0.457 136 Y N 4.458 124.793 120.300 0.058 0.000 2.367 136 Y HA 0.373 4.929 4.550 0.010 0.000 0.342 136 Y C 0.576 176.642 175.900 0.275 0.000 0.979 136 Y CA -0.235 57.955 58.100 0.150 0.000 1.161 136 Y CB 1.557 40.068 38.460 0.086 0.000 1.155 136 Y HN 0.437 nan 8.280 nan 0.000 0.503 137 S N 2.944 118.795 115.700 0.251 0.000 2.502 137 S HA 0.177 4.653 4.470 0.010 0.000 0.304 137 S C -0.918 173.375 174.600 -0.513 0.000 1.097 137 S CA -0.925 57.282 58.200 0.011 0.000 1.045 137 S CB 0.636 63.801 63.200 -0.057 0.000 1.019 137 S HN 0.758 nan 8.310 nan 0.000 0.481 138 D N 2.549 122.549 120.400 -0.666 0.000 2.414 138 D HA 0.037 4.683 4.640 0.010 0.000 0.242 138 D C 1.433 177.502 176.300 -0.386 0.000 1.129 138 D CA 0.247 53.665 54.000 -0.969 0.000 0.885 138 D CB 1.296 41.945 40.800 -0.251 0.000 1.198 138 D HN 0.647 nan 8.370 nan 0.000 0.437 139 S N 3.417 118.914 115.700 -0.338 0.000 2.419 139 S HA -0.147 4.329 4.470 0.010 0.000 0.233 139 S C 1.790 176.331 174.600 -0.098 0.000 1.016 139 S CA 0.606 58.715 58.200 -0.153 0.000 0.974 139 S CB -0.137 63.013 63.200 -0.083 0.000 0.786 139 S HN 0.611 nan 8.310 nan 0.000 0.492 140 L N 1.373 122.546 121.223 -0.083 0.000 2.685 140 L HA 0.290 4.636 4.340 0.010 0.000 0.233 140 L C 0.056 177.007 176.870 0.135 0.000 1.173 140 L CA -0.480 54.309 54.840 -0.084 0.000 0.961 140 L CB -0.635 41.168 42.059 -0.426 0.000 1.217 140 L HN 0.168 nan 8.230 nan 0.000 0.478 141 N N 0.277 119.057 118.700 0.134 0.000 2.441 141 N HA -0.048 4.698 4.740 0.010 0.000 0.251 141 N C 0.085 175.658 175.510 0.104 0.000 1.242 141 N CA 0.204 53.353 53.050 0.164 0.000 0.898 141 N CB 0.270 38.804 38.487 0.079 0.000 1.100 141 N HN 0.115 nan 8.380 nan 0.000 0.443 142 H N 0.742 119.822 119.070 0.017 0.000 2.852 142 H HA 0.144 4.706 4.556 0.010 0.000 0.362 142 H C 1.210 176.506 175.328 -0.054 0.000 1.122 142 H CA 0.578 56.622 56.048 -0.007 0.000 1.419 142 H CB 0.650 30.407 29.762 -0.008 0.000 1.401 142 H HN 0.649 nan 8.280 nan 0.000 0.609 143 A N 2.978 125.500 122.820 -0.497 0.000 1.940 143 A HA -0.312 4.013 4.320 0.010 0.000 0.221 143 A C 2.514 179.933 177.584 -0.275 0.000 1.190 143 A CA 2.700 54.550 52.037 -0.311 0.000 0.647 143 A CB -1.420 17.414 19.000 -0.277 0.000 0.821 143 A HN 0.850 nan 8.150 nan 0.000 0.457 144 S N -0.874 114.609 115.700 -0.362 0.000 2.382 144 S HA -0.152 4.324 4.470 0.010 0.000 0.228 144 S C 2.023 176.386 174.600 -0.395 0.000 1.027 144 S CA 1.720 59.490 58.200 -0.717 0.000 0.991 144 S CB -0.535 62.237 63.200 -0.714 0.000 0.823 144 S HN 0.533 nan 8.310 nan 0.000 0.469 145 M N 0.502 119.979 119.600 -0.205 0.000 2.123 145 M HA -0.000 4.486 4.480 0.010 0.000 0.263 145 M C 1.924 178.123 176.300 -0.168 0.000 1.069 145 M CA 1.169 56.364 55.300 -0.175 0.000 1.133 145 M CB -0.465 32.080 32.600 -0.092 0.000 1.356 145 M HN 0.281 nan 8.290 nan 0.000 0.415 146 I N 0.611 121.099 120.570 -0.138 0.000 2.163 146 I HA -0.270 3.906 4.170 0.010 0.000 0.243 146 I C 2.348 178.396 176.117 -0.115 0.000 1.085 146 I CA 1.647 62.878 61.300 -0.115 0.000 1.347 146 I CB -1.613 36.327 38.000 -0.100 0.000 1.044 146 I HN 0.329 nan 8.210 nan 0.000 0.408 147 E N 0.686 120.807 120.200 -0.132 0.000 2.077 147 E HA -0.162 4.194 4.350 0.010 0.000 0.193 147 E C 2.308 178.847 176.600 -0.102 0.000 0.989 147 E CA 1.437 57.778 56.400 -0.098 0.000 0.800 147 E CB -0.426 29.224 29.700 -0.084 0.000 0.746 147 E HN 0.574 nan 8.360 nan 0.000 0.452 148 G N 1.233 109.942 108.800 -0.152 0.000 2.422 148 G HA2 -0.208 3.758 3.960 0.010 0.000 0.218 148 G HA3 -0.208 3.758 3.960 0.010 0.000 0.218 148 G C 1.707 176.537 174.900 -0.116 0.000 1.146 148 G CA 0.431 45.450 45.100 -0.135 0.000 0.769 148 G HN 0.157 nan 8.290 nan 0.000 0.547 149 I N -0.079 120.413 120.570 -0.130 0.000 2.353 149 I HA -0.061 4.115 4.170 0.010 0.000 0.248 149 I C 2.666 178.733 176.117 -0.083 0.000 1.119 149 I CA 1.051 62.282 61.300 -0.115 0.000 1.417 149 I CB -0.012 37.913 38.000 -0.124 0.000 1.078 149 I HN 0.084 nan 8.210 nan 0.000 0.421 150 K N 0.064 120.421 120.400 -0.072 0.000 2.305 150 K HA -0.044 4.282 4.320 0.010 0.000 0.199 150 K C 2.076 178.654 176.600 -0.036 0.000 1.047 150 K CA 0.165 56.422 56.287 -0.051 0.000 0.976 150 K CB 0.011 32.483 32.500 -0.045 0.000 0.765 150 K HN 0.153 nan 8.250 nan 0.000 0.474 151 R N 1.427 121.906 120.500 -0.035 0.000 2.132 151 R HA -0.133 4.213 4.340 0.010 0.000 0.233 151 R C 0.176 176.471 176.300 -0.008 0.000 1.125 151 R CA 1.632 57.723 56.100 -0.014 0.000 0.914 151 R CB -0.052 30.244 30.300 -0.006 0.000 0.845 151 R HN 0.088 nan 8.270 nan 0.000 0.431 152 N N -0.174 118.519 118.700 -0.012 0.000 2.524 152 N HA 0.239 4.985 4.740 0.010 0.000 0.283 152 N C -1.021 174.479 175.510 -0.016 0.000 1.142 152 N CA 0.238 53.284 53.050 -0.007 0.000 0.984 152 N CB 1.618 40.104 38.487 -0.002 0.000 1.155 152 N HN 0.406 nan 8.380 nan 0.000 0.467 153 A N 0.309 123.122 122.820 -0.012 0.000 2.407 153 A HA 0.693 5.019 4.320 0.010 0.000 0.248 153 A C 0.703 178.274 177.584 -0.021 0.000 1.082 153 A CA 0.469 52.496 52.037 -0.017 0.000 0.785 153 A CB -0.112 18.881 19.000 -0.011 0.000 1.020 153 A HN 0.761 nan 8.150 nan 0.000 0.489 154 G N 0.986 109.769 108.800 -0.030 0.000 2.350 154 G HA2 0.430 4.396 3.960 0.010 0.000 0.305 154 G HA3 0.430 4.396 3.960 0.010 0.000 0.305 154 G C -3.385 171.482 174.900 -0.055 0.000 1.479 154 G CA -0.559 44.520 45.100 -0.035 0.000 0.949 154 G HN 0.720 nan 8.290 nan 0.000 0.651 155 P HA 0.323 nan 4.420 nan 0.000 0.268 155 P C -0.630 176.583 177.300 -0.145 0.000 1.205 155 P CA 0.208 63.250 63.100 -0.097 0.000 0.771 155 P CB 0.947 32.587 31.700 -0.099 0.000 0.858 156 K N 1.597 121.906 120.400 -0.153 0.000 2.508 156 K HA 0.653 4.979 4.320 0.010 0.000 0.260 156 K C -0.838 175.650 176.600 -0.186 0.000 0.949 156 K CA -1.169 55.006 56.287 -0.187 0.000 0.834 156 K CB 2.097 34.523 32.500 -0.124 0.000 1.365 156 K HN 0.198 nan 8.250 nan 0.000 0.437 157 R N 2.537 122.911 120.500 -0.209 0.000 2.502 157 R HA 0.397 4.743 4.340 0.010 0.000 0.298 157 R C -0.786 175.511 176.300 -0.006 0.000 1.018 157 R CA -0.624 55.414 56.100 -0.102 0.000 0.899 157 R CB 1.018 31.265 30.300 -0.089 0.000 1.181 157 R HN 0.694 nan 8.270 nan 0.000 0.444 158 I N 4.749 125.311 120.570 -0.014 0.000 2.325 158 I HA 0.262 4.438 4.170 0.010 0.000 0.291 158 I C 0.347 176.462 176.117 -0.003 0.000 1.019 158 I CA -0.634 60.644 61.300 -0.037 0.000 1.302 158 I CB 0.293 38.265 38.000 -0.047 0.000 1.401 158 I HN 0.402 nan 8.210 nan 0.000 0.485 159 F N 4.990 124.897 119.950 -0.073 0.000 2.399 159 F HA 0.650 5.183 4.527 0.010 0.000 0.328 159 F C 0.363 176.210 175.800 0.079 0.000 1.084 159 F CA -1.184 56.731 58.000 -0.141 0.000 1.053 159 F CB 0.520 39.404 39.000 -0.193 0.000 1.209 159 F HN 0.267 nan 8.300 nan 0.000 0.502 160 R N 0.994 121.754 120.500 0.433 0.000 2.590 160 R HA 0.001 4.346 4.340 0.010 0.000 0.274 160 R C -0.461 175.933 176.300 0.157 0.000 1.061 160 R CA -0.500 55.749 56.100 0.249 0.000 1.081 160 R CB 0.007 30.444 30.300 0.229 0.000 0.984 160 R HN 0.792 nan 8.270 nan 0.000 0.448 161 H N 3.382 122.424 119.070 -0.046 0.000 3.192 161 H HA -0.130 4.432 4.556 0.010 0.000 0.295 161 H C 0.327 175.630 175.328 -0.042 0.000 0.943 161 H CA 1.021 56.989 56.048 -0.134 0.000 1.416 161 H CB 0.074 29.710 29.762 -0.211 0.000 1.434 161 H HN 0.579 nan 8.280 nan 0.000 0.565 162 N N 1.923 120.260 118.700 -0.605 0.000 2.765 162 N HA -0.261 4.485 4.740 0.010 0.000 0.248 162 N C -0.749 174.716 175.510 -0.076 0.000 1.063 162 N CA 1.484 54.318 53.050 -0.360 0.000 0.862 162 N CB -1.027 37.134 38.487 -0.544 0.000 1.145 162 N HN 0.714 nan 8.380 nan 0.000 0.581 163 D N 0.884 121.328 120.400 0.073 0.000 2.483 163 D HA 0.210 4.856 4.640 0.010 0.000 0.220 163 D C 1.237 177.552 176.300 0.025 0.000 1.173 163 D CA -0.115 53.935 54.000 0.083 0.000 0.964 163 D CB 0.462 41.358 40.800 0.160 0.000 1.046 163 D HN 0.019 nan 8.370 nan 0.000 0.517 164 V N 4.228 124.094 119.914 -0.080 0.000 2.453 164 V HA -0.288 3.837 4.120 0.010 0.000 0.252 164 V C 2.042 178.045 176.094 -0.152 0.000 1.068 164 V CA 2.553 64.745 62.300 -0.180 0.000 1.070 164 V CB -0.221 31.516 31.823 -0.143 0.000 0.664 164 V HN 0.620 nan 8.190 nan 0.000 0.461 165 A N -1.337 121.447 122.820 -0.061 0.000 1.897 165 A HA -0.234 4.092 4.320 0.010 0.000 0.215 165 A C 2.112 179.706 177.584 0.017 0.000 1.181 165 A CA 1.794 53.813 52.037 -0.029 0.000 0.620 165 A CB -0.868 18.128 19.000 -0.006 0.000 0.821 165 A HN 0.760 nan 8.150 nan 0.000 0.443 166 H N -0.218 118.812 119.070 -0.066 0.000 2.353 166 H HA -0.082 4.480 4.556 0.010 0.000 0.300 166 H C 1.814 177.088 175.328 -0.091 0.000 1.090 166 H CA 1.705 57.736 56.048 -0.028 0.000 1.327 166 H CB -0.447 29.351 29.762 0.059 0.000 1.383 166 H HN 0.307 nan 8.280 nan 0.000 0.508 167 L N 0.795 121.866 121.223 -0.253 0.000 1.989 167 L HA -0.142 4.204 4.340 0.010 0.000 0.211 167 L C 2.661 179.247 176.870 -0.473 0.000 1.071 167 L CA 2.133 56.643 54.840 -0.550 0.000 0.749 167 L CB -0.780 40.694 42.059 -0.976 0.000 0.890 167 L HN 0.187 nan 8.230 nan 0.000 0.431 168 R N -0.572 119.712 120.500 -0.360 0.000 2.091 168 R HA -0.237 4.109 4.340 0.010 0.000 0.238 168 R C 2.384 178.499 176.300 -0.308 0.000 1.136 168 R CA 1.873 57.767 56.100 -0.342 0.000 0.959 168 R CB -0.364 29.849 30.300 -0.145 0.000 0.856 168 R HN 0.673 nan 8.270 nan 0.000 0.437 169 E N 0.358 120.464 120.200 -0.156 0.000 2.058 169 E HA -0.224 4.132 4.350 0.010 0.000 0.194 169 E C 2.019 178.555 176.600 -0.108 0.000 0.997 169 E CA 1.381 57.736 56.400 -0.076 0.000 0.801 169 E CB -0.093 29.630 29.700 0.038 0.000 0.746 169 E HN 0.383 nan 8.360 nan 0.000 0.450 170 L N 0.581 121.720 121.223 -0.139 0.000 2.017 170 L HA -0.155 4.191 4.340 0.010 0.000 0.208 170 L C 2.727 179.526 176.870 -0.118 0.000 1.073 170 L CA 1.040 55.829 54.840 -0.085 0.000 0.745 170 L CB -0.309 41.718 42.059 -0.054 0.000 0.894 170 L HN 0.280 nan 8.230 nan 0.000 0.432 171 I N -0.418 119.892 120.570 -0.432 0.000 2.286 171 I HA -0.224 3.952 4.170 0.010 0.000 0.245 171 I C 2.567 178.320 176.117 -0.607 0.000 1.104 171 I CA 1.164 62.054 61.300 -0.683 0.000 1.397 171 I CB -0.005 37.235 38.000 -1.265 0.000 1.072 171 I HN 0.171 nan 8.210 nan 0.000 0.417 172 A N 0.448 122.874 122.820 -0.657 0.000 2.070 172 A HA -0.063 4.263 4.320 0.010 0.000 0.220 172 A C 2.313 179.862 177.584 -0.059 0.000 1.159 172 A CA 1.453 53.335 52.037 -0.258 0.000 0.656 172 A CB -0.784 18.172 19.000 -0.074 0.000 0.800 172 A HN 0.541 nan 8.150 nan 0.000 0.453 173 A N -0.848 121.926 122.820 -0.077 0.000 2.119 173 A HA 0.124 4.450 4.320 0.010 0.000 0.216 173 A C 0.613 178.200 177.584 0.005 0.000 1.152 173 A CA 0.454 52.481 52.037 -0.016 0.000 0.708 173 A CB -0.073 18.923 19.000 -0.008 0.000 0.805 173 A HN 0.419 nan 8.150 nan 0.000 0.460 174 D N 0.157 120.561 120.400 0.006 0.000 2.387 174 D HA 0.210 4.856 4.640 0.010 0.000 0.255 174 D C -0.592 175.734 176.300 0.043 0.000 1.081 174 D CA -0.430 53.593 54.000 0.038 0.000 0.994 174 D CB 0.578 41.432 40.800 0.091 0.000 1.127 174 D HN 0.114 nan 8.370 nan 0.000 0.513 175 D N 0.727 121.152 120.400 0.040 0.000 2.581 175 D HA -0.040 4.606 4.640 0.010 0.000 0.238 175 D C -1.670 174.662 176.300 0.053 0.000 1.145 175 D CA -0.924 53.099 54.000 0.039 0.000 0.866 175 D CB 0.991 41.809 40.800 0.029 0.000 1.151 175 D HN -0.031 nan 8.370 nan 0.000 0.500 176 P HA -0.033 nan 4.420 nan 0.000 0.220 176 P C 0.724 178.055 177.300 0.052 0.000 1.148 176 P CA 0.976 64.118 63.100 0.069 0.000 0.803 176 P CB 0.174 31.910 31.700 0.060 0.000 0.782 177 A N -0.666 122.176 122.820 0.037 0.000 2.167 177 A HA 0.339 4.665 4.320 0.010 0.000 0.214 177 A C 1.304 178.904 177.584 0.028 0.000 1.151 177 A CA 0.386 52.440 52.037 0.028 0.000 0.735 177 A CB -0.998 18.016 19.000 0.024 0.000 0.802 177 A HN 0.234 nan 8.150 nan 0.000 0.467 178 A N 0.951 123.792 122.820 0.034 0.000 2.388 178 A HA 0.556 4.882 4.320 0.010 0.000 0.257 178 A C -2.506 175.092 177.584 0.024 0.000 1.095 178 A CA -1.362 50.693 52.037 0.030 0.000 0.791 178 A CB -0.220 18.799 19.000 0.032 0.000 1.029 178 A HN 0.199 nan 8.150 nan 0.000 0.489 179 P HA 0.245 nan 4.420 nan 0.000 0.268 179 P C -0.706 176.587 177.300 -0.012 0.000 1.205 179 P CA 0.235 63.310 63.100 -0.041 0.000 0.771 179 P CB 0.450 32.126 31.700 -0.041 0.000 0.858 180 K N 2.045 122.435 120.400 -0.017 0.000 2.427 180 K HA 0.668 4.994 4.320 0.010 0.000 0.252 180 K C -1.164 175.475 176.600 0.065 0.000 0.931 180 K CA -0.842 55.502 56.287 0.094 0.000 0.793 180 K CB 2.187 34.793 32.500 0.177 0.000 1.211 180 K HN 0.343 nan 8.250 nan 0.000 0.426 181 L N 3.642 124.949 121.223 0.139 0.000 2.431 181 L HA 0.594 4.940 4.340 0.010 0.000 0.266 181 L C -1.669 175.352 176.870 0.250 0.000 0.978 181 L CA -0.689 54.231 54.840 0.133 0.000 0.822 181 L CB 1.515 43.620 42.059 0.075 0.000 1.310 181 L HN 0.612 nan 8.230 nan 0.000 0.409 182 I N 4.694 125.414 120.570 0.250 0.000 2.362 182 I HA 0.626 4.802 4.170 0.010 0.000 0.289 182 I C -0.102 176.276 176.117 0.434 0.000 0.994 182 I CA -0.440 61.059 61.300 0.331 0.000 1.158 182 I CB 1.837 39.949 38.000 0.186 0.000 1.315 182 I HN 0.695 nan 8.210 nan 0.000 0.451 183 A N 7.395 130.476 122.820 0.435 0.000 2.318 183 A HA 0.925 5.251 4.320 0.010 0.000 0.324 183 A C -0.804 177.103 177.584 0.539 0.000 1.170 183 A CA -0.301 51.956 52.037 0.367 0.000 0.810 183 A CB 0.630 19.669 19.000 0.064 0.000 1.198 183 A HN 0.679 nan 8.150 nan 0.000 0.484 184 F N -0.259 119.825 119.950 0.223 0.000 2.831 184 F HA 0.752 5.285 4.527 0.010 0.000 0.318 184 F C -0.825 175.026 175.800 0.085 0.000 1.174 184 F CA -1.092 57.040 58.000 0.220 0.000 0.918 184 F CB 0.789 39.989 39.000 0.333 0.000 1.364 184 F HN 0.494 nan 8.300 nan 0.000 0.475 185 E N 0.055 120.246 120.200 -0.015 0.000 2.244 185 E HA 0.424 4.780 4.350 0.010 0.000 0.266 185 E C -0.204 176.266 176.600 -0.217 0.000 0.914 185 E CA -0.354 55.796 56.400 -0.416 0.000 0.794 185 E CB 2.136 31.290 29.700 -0.909 0.000 1.210 185 E HN 0.729 nan 8.360 nan 0.000 0.414 186 S N 0.699 116.299 115.700 -0.166 0.000 2.362 186 S HA -0.021 4.455 4.470 0.010 0.000 0.221 186 S C 0.852 175.476 174.600 0.041 0.000 1.032 186 S CA 0.184 58.414 58.200 0.049 0.000 0.973 186 S CB 0.157 63.394 63.200 0.063 0.000 0.849 186 S HN 0.341 nan 8.310 nan 0.000 0.465 187 V N 0.769 120.608 119.914 -0.124 0.000 2.638 187 V HA 0.644 4.770 4.120 0.010 0.000 0.306 187 V C -2.094 173.873 176.094 -0.211 0.000 1.052 187 V CA -1.303 60.891 62.300 -0.176 0.000 0.885 187 V CB 1.379 33.008 31.823 -0.323 0.000 0.999 187 V HN 0.355 nan 8.190 nan 0.000 0.424 188 Y N 4.625 124.867 120.300 -0.097 0.000 2.350 188 Y HA 0.382 4.938 4.550 0.010 0.000 0.340 188 Y C 1.798 177.575 175.900 -0.205 0.000 1.006 188 Y CA 0.661 58.710 58.100 -0.086 0.000 1.166 188 Y CB 2.123 40.550 38.460 -0.055 0.000 1.168 188 Y HN 0.914 nan 8.280 nan 0.000 0.502 189 S N 2.214 117.810 115.700 -0.174 0.000 2.356 189 S HA -0.238 4.238 4.470 0.010 0.000 0.223 189 S C 1.801 176.287 174.600 -0.190 0.000 1.032 189 S CA 1.463 59.425 58.200 -0.398 0.000 1.005 189 S CB -0.149 62.662 63.200 -0.647 0.000 0.867 189 S HN 0.739 nan 8.310 nan 0.000 0.449 190 M N 2.018 121.560 119.600 -0.096 0.000 2.099 190 M HA 0.057 4.543 4.480 0.010 0.000 0.262 190 M C 1.538 177.810 176.300 -0.047 0.000 1.067 190 M CA 1.762 57.022 55.300 -0.066 0.000 1.124 190 M CB -0.764 31.805 32.600 -0.052 0.000 1.353 190 M HN 0.321 nan 8.290 nan 0.000 0.410 191 D N -1.103 119.270 120.400 -0.046 0.000 2.271 191 D HA 0.213 4.859 4.640 0.010 0.000 0.206 191 D C 1.184 177.507 176.300 0.039 0.000 0.967 191 D CA 1.200 55.209 54.000 0.016 0.000 0.867 191 D CB 0.025 40.811 40.800 -0.024 0.000 0.960 191 D HN 0.472 nan 8.370 nan 0.000 0.509 192 G N 1.521 110.276 108.800 -0.074 0.000 2.176 192 G HA2 -0.241 3.725 3.960 0.010 0.000 0.252 192 G HA3 -0.241 3.725 3.960 0.010 0.000 0.252 192 G C -0.264 174.494 174.900 -0.237 0.000 1.024 192 G CA 0.400 45.399 45.100 -0.168 0.000 0.755 192 G HN 0.427 nan 8.290 nan 0.000 0.507 193 D N -0.371 119.892 120.400 -0.230 0.000 2.348 193 D HA 0.602 5.248 4.640 0.010 0.000 0.249 193 D C -0.008 176.173 176.300 -0.198 0.000 1.110 193 D CA -0.762 53.061 54.000 -0.296 0.000 0.967 193 D CB 0.766 41.211 40.800 -0.592 0.000 1.139 193 D HN 0.023 nan 8.370 nan 0.000 0.466 194 F N -0.615 119.396 119.950 0.102 0.000 2.422 194 F HA 0.473 5.006 4.527 0.010 0.000 0.333 194 F C 1.391 177.319 175.800 0.214 0.000 1.095 194 F CA -0.619 57.465 58.000 0.140 0.000 1.038 194 F CB 1.780 40.817 39.000 0.062 0.000 1.156 194 F HN 0.394 nan 8.300 nan 0.000 0.483 195 G N 2.013 111.117 108.800 0.505 0.000 2.467 195 G HA2 0.420 4.386 3.960 0.010 0.000 0.257 195 G HA3 0.420 4.386 3.960 0.010 0.000 0.257 195 G C -2.555 172.511 174.900 0.277 0.000 1.227 195 G CA -1.325 44.063 45.100 0.480 0.000 0.835 195 G HN 0.419 nan 8.290 nan 0.000 0.556 196 P HA 0.200 nan 4.420 nan 0.000 0.232 196 P C 1.209 178.497 177.300 -0.021 0.000 1.814 196 P CA -0.384 62.734 63.100 0.030 0.000 1.085 196 P CB 0.250 31.928 31.700 -0.036 0.000 1.901 197 I N 1.248 121.877 120.570 0.100 0.000 2.091 197 I HA -0.314 3.862 4.170 0.010 0.000 0.239 197 I C 2.562 178.693 176.117 0.024 0.000 1.061 197 I CA 1.652 63.041 61.300 0.148 0.000 1.317 197 I CB -0.533 37.618 38.000 0.252 0.000 1.031 197 I HN 0.230 nan 8.210 nan 0.000 0.401 198 K N 1.240 121.651 120.400 0.018 0.000 2.044 198 K HA -0.256 4.070 4.320 0.010 0.000 0.210 198 K C 1.945 178.515 176.600 -0.050 0.000 1.049 198 K CA 2.138 58.419 56.287 -0.009 0.000 0.927 198 K CB -0.080 32.420 32.500 0.000 0.000 0.713 198 K HN 0.340 nan 8.250 nan 0.000 0.443 199 E N 0.263 120.420 120.200 -0.072 0.000 2.208 199 E HA -0.093 4.263 4.350 0.010 0.000 0.193 199 E C 1.915 178.417 176.600 -0.163 0.000 0.988 199 E CA 0.935 57.275 56.400 -0.100 0.000 0.828 199 E CB 0.045 29.690 29.700 -0.092 0.000 0.763 199 E HN 0.368 nan 8.360 nan 0.000 0.478 200 I N 0.030 120.456 120.570 -0.240 0.000 2.406 200 I HA -0.232 3.944 4.170 0.010 0.000 0.249 200 I C 1.858 177.854 176.117 -0.203 0.000 1.122 200 I CA 0.377 61.467 61.300 -0.350 0.000 1.431 200 I CB -0.056 37.505 38.000 -0.730 0.000 1.087 200 I HN 0.232 nan 8.210 nan 0.000 0.424 201 C N 0.663 119.894 119.300 -0.115 0.000 2.419 201 C HA -0.148 4.318 4.460 0.010 0.000 0.281 201 C C 2.340 177.294 174.990 -0.059 0.000 1.336 201 C CA 0.617 59.602 59.018 -0.056 0.000 1.770 201 C CB -1.048 26.669 27.740 -0.038 0.000 1.929 201 C HN 0.511 nan 8.230 nan 0.000 0.509 202 D N 1.029 121.388 120.400 -0.068 0.000 2.097 202 D HA -0.046 4.600 4.640 0.010 0.000 0.197 202 D C 1.946 178.221 176.300 -0.042 0.000 0.984 202 D CA 1.075 55.042 54.000 -0.054 0.000 0.826 202 D CB -0.342 40.426 40.800 -0.054 0.000 0.973 202 D HN 0.426 nan 8.370 nan 0.000 0.460 203 I N 1.167 121.710 120.570 -0.045 0.000 2.179 203 I HA -0.274 3.902 4.170 0.010 0.000 0.242 203 I C 2.486 178.647 176.117 0.074 0.000 1.088 203 I CA 1.110 62.428 61.300 0.031 0.000 1.357 203 I CB -0.293 37.646 38.000 -0.101 0.000 1.051 203 I HN -0.077 nan 8.210 nan 0.000 0.409 204 A N 0.304 123.109 122.820 -0.024 0.000 1.892 204 A HA -0.324 4.002 4.320 0.010 0.000 0.218 204 A C 2.342 179.931 177.584 0.008 0.000 1.188 204 A CA 2.323 54.355 52.037 -0.008 0.000 0.631 204 A CB -0.804 18.185 19.000 -0.017 0.000 0.822 204 A HN 0.538 nan 8.150 nan 0.000 0.447 205 E N -0.640 119.548 120.200 -0.020 0.000 2.110 205 E HA -0.242 4.114 4.350 0.010 0.000 0.193 205 E C 2.065 178.619 176.600 -0.077 0.000 0.988 205 E CA 1.316 57.692 56.400 -0.041 0.000 0.804 205 E CB -0.141 29.532 29.700 -0.045 0.000 0.745 205 E HN 0.787 nan 8.360 nan 0.000 0.458 206 E N -0.769 119.368 120.200 -0.106 0.000 2.072 206 E HA -0.155 4.201 4.350 0.010 0.000 0.191 206 E C 1.123 177.449 176.600 -0.457 0.000 0.985 206 E CA 0.983 57.207 56.400 -0.292 0.000 0.801 206 E CB -0.023 29.469 29.700 -0.348 0.000 0.750 206 E HN 0.266 nan 8.360 nan 0.000 0.452 207 F N -0.430 119.461 119.950 -0.099 0.000 2.664 207 F HA 0.331 4.865 4.527 0.010 0.000 0.303 207 F C 1.168 176.920 175.800 -0.080 0.000 1.092 207 F CA 0.401 58.342 58.000 -0.098 0.000 1.305 207 F CB 1.137 40.052 39.000 -0.141 0.000 1.054 207 F HN 0.132 nan 8.300 nan 0.000 0.565 208 G N 1.312 110.133 108.800 0.036 0.000 2.295 208 G HA2 -0.071 3.895 3.960 0.010 0.000 0.287 208 G HA3 -0.071 3.895 3.960 0.010 0.000 0.287 208 G C 0.085 174.987 174.900 0.004 0.000 1.055 208 G CA 0.064 45.166 45.100 0.004 0.000 0.922 208 G HN 0.661 nan 8.290 nan 0.000 0.503 209 A N -0.621 122.207 122.820 0.013 0.000 2.294 209 A HA 0.885 5.211 4.320 0.010 0.000 0.330 209 A C 0.480 178.056 177.584 -0.014 0.000 1.133 209 A CA -0.720 51.318 52.037 0.001 0.000 0.836 209 A CB 1.008 20.015 19.000 0.013 0.000 1.190 209 A HN 0.766 nan 8.150 nan 0.000 0.492 210 L N 0.917 122.126 121.223 -0.024 0.000 2.418 210 L HA 0.433 4.779 4.340 0.010 0.000 0.265 210 L C 0.684 177.593 176.870 0.064 0.000 1.143 210 L CA -0.300 54.535 54.840 -0.008 0.000 0.809 210 L CB 1.344 43.385 42.059 -0.030 0.000 1.124 210 L HN 0.852 nan 8.230 nan 0.000 0.456 211 T N -1.095 113.497 114.554 0.064 0.000 2.797 211 T HA 0.430 4.786 4.350 0.010 0.000 0.279 211 T C -0.958 173.775 174.700 0.057 0.000 0.991 211 T CA -0.609 61.569 62.100 0.129 0.000 0.979 211 T CB 1.163 70.101 68.868 0.118 0.000 0.943 211 T HN 0.379 nan 8.240 nan 0.000 0.444 212 Y N 3.482 123.751 120.300 -0.051 0.000 2.326 212 Y HA 0.684 5.240 4.550 0.010 0.000 0.329 212 Y C -1.239 174.405 175.900 -0.426 0.000 0.973 212 Y CA -1.721 56.266 58.100 -0.187 0.000 1.162 212 Y CB 1.107 39.521 38.460 -0.076 0.000 1.147 212 Y HN 0.895 nan 8.280 nan 0.000 0.456 213 I N 6.312 126.440 120.570 -0.735 0.000 2.498 213 I HA 0.267 4.443 4.170 0.010 0.000 0.290 213 I C -1.314 174.476 176.117 -0.544 0.000 1.032 213 I CA -0.691 60.106 61.300 -0.838 0.000 1.073 213 I CB 1.185 38.605 38.000 -0.966 0.000 1.251 213 I HN 0.625 nan 8.210 nan 0.000 0.426 214 D N 7.457 127.643 120.400 -0.356 0.000 2.359 214 D HA 0.146 4.792 4.640 0.010 0.000 0.230 214 D C -0.077 176.112 176.300 -0.186 0.000 1.118 214 D CA 0.087 53.955 54.000 -0.220 0.000 0.844 214 D CB 1.130 41.852 40.800 -0.130 0.000 1.059 214 D HN 0.519 nan 8.370 nan 0.000 0.493 215 E N 3.052 123.190 120.200 -0.103 0.000 2.496 215 E HA 0.046 4.402 4.350 0.010 0.000 0.200 215 E C 1.718 178.300 176.600 -0.031 0.000 1.016 215 E CA -0.140 56.257 56.400 -0.006 0.000 0.962 215 E CB 1.005 30.793 29.700 0.147 0.000 1.071 215 E HN 0.360 nan 8.360 nan 0.000 0.457 216 V N 1.020 120.854 119.914 -0.133 0.000 2.317 216 V HA -0.269 3.857 4.120 0.010 0.000 0.251 216 V C 1.614 177.536 176.094 -0.286 0.000 1.065 216 V CA 1.714 63.873 62.300 -0.234 0.000 1.049 216 V CB -0.513 31.104 31.823 -0.344 0.000 0.651 216 V HN 0.486 nan 8.190 nan 0.000 0.450 217 H N -1.532 117.551 119.070 0.021 0.000 2.519 217 H HA 0.502 5.064 4.556 0.010 0.000 0.289 217 H C 1.369 176.756 175.328 0.097 0.000 1.040 217 H CA 0.777 56.886 56.048 0.101 0.000 1.165 217 H CB 0.479 30.303 29.762 0.104 0.000 1.462 217 H HN 0.484 nan 8.280 nan 0.000 0.555 218 A N 0.549 123.443 122.820 0.122 0.000 2.027 218 A HA 0.113 4.439 4.320 0.010 0.000 0.196 218 A C 0.954 178.635 177.584 0.163 0.000 1.573 218 A CA 0.120 52.287 52.037 0.216 0.000 1.097 218 A CB -0.009 19.080 19.000 0.148 0.000 1.196 218 A HN 0.098 nan 8.150 nan 0.000 0.462 219 V N -1.117 118.845 119.914 0.079 0.000 2.599 219 V HA 0.531 4.657 4.120 0.010 0.000 0.300 219 V C 1.197 177.134 176.094 -0.262 0.000 1.034 219 V CA 0.581 62.909 62.300 0.048 0.000 1.115 219 V CB 0.008 31.990 31.823 0.265 0.000 0.934 219 V HN 1.809 nan 8.190 nan 0.000 0.485 220 G N 3.293 111.916 108.800 -0.295 0.000 2.268 220 G HA2 -0.292 3.674 3.960 0.010 0.000 0.240 220 G HA3 -0.292 3.674 3.960 0.010 0.000 0.240 220 G C 0.502 175.253 174.900 -0.248 0.000 1.010 220 G CA 0.608 45.433 45.100 -0.459 0.000 0.618 220 G HN 0.740 nan 8.290 nan 0.000 0.516 221 M N -0.994 118.468 119.600 -0.229 0.000 2.379 221 M HA 0.441 4.927 4.480 0.010 0.000 0.265 221 M C 0.077 176.031 176.300 -0.577 0.000 1.095 221 M CA 0.406 55.465 55.300 -0.403 0.000 1.075 221 M CB 0.822 33.088 32.600 -0.556 0.000 1.443 221 M HN 0.186 nan 8.290 nan 0.000 0.519 222 Y N 0.076 120.342 120.300 -0.056 0.000 2.581 222 Y HA 0.655 5.211 4.550 0.010 0.000 0.345 222 Y C 0.543 176.446 175.900 0.004 0.000 1.036 222 Y CA -0.913 57.190 58.100 0.005 0.000 1.042 222 Y CB 1.795 40.298 38.460 0.072 0.000 1.289 222 Y HN 0.217 nan 8.280 nan 0.000 0.471 223 G N 1.980 110.876 108.800 0.161 0.000 2.705 223 G HA2 -0.145 3.821 3.960 0.010 0.000 0.686 223 G HA3 -0.145 3.821 3.960 0.010 0.000 0.686 223 G C -2.367 172.545 174.900 0.020 0.000 1.285 223 G CA -0.862 44.288 45.100 0.084 0.000 0.800 223 G HN 0.431 nan 8.290 nan 0.000 0.611 224 P HA -0.103 nan 4.420 nan 0.000 0.218 224 P C 1.361 178.637 177.300 -0.040 0.000 1.146 224 P CA 1.395 64.483 63.100 -0.020 0.000 0.813 224 P CB 0.031 31.721 31.700 -0.017 0.000 0.778 225 R N -1.952 118.525 120.500 -0.039 0.000 2.472 225 R HA 0.386 4.732 4.340 0.010 0.000 0.279 225 R C 1.097 177.376 176.300 -0.034 0.000 0.953 225 R CA 0.498 56.566 56.100 -0.053 0.000 1.088 225 R CB -0.046 30.214 30.300 -0.067 0.000 1.197 225 R HN 0.093 nan 8.270 nan 0.000 0.536 226 G N 0.772 109.559 108.800 -0.022 0.000 2.143 226 G HA2 -0.354 3.612 3.960 0.010 0.000 0.248 226 G HA3 -0.354 3.612 3.960 0.010 0.000 0.248 226 G C 0.813 175.727 174.900 0.024 0.000 0.991 226 G CA 0.298 45.396 45.100 -0.003 0.000 0.689 226 G HN 0.429 nan 8.290 nan 0.000 0.522 227 A N -0.703 122.100 122.820 -0.028 0.000 2.206 227 A HA 0.599 4.925 4.320 0.010 0.000 0.211 227 A C 2.071 179.668 177.584 0.022 0.000 1.158 227 A CA 1.967 53.923 52.037 -0.135 0.000 0.761 227 A CB -0.175 18.682 19.000 -0.238 0.000 0.801 227 A HN 2.645 nan 8.150 nan 0.000 0.473 228 G N -2.677 106.193 108.800 0.118 0.000 2.353 228 G HA2 0.037 4.003 3.960 0.010 0.000 0.615 228 G HA3 0.037 4.003 3.960 0.010 0.000 0.615 228 G C 0.406 175.435 174.900 0.215 0.000 1.280 228 G CA -0.367 44.853 45.100 0.200 0.000 1.000 228 G HN 0.465 nan 8.290 nan 0.000 0.516 229 V N 0.962 120.986 119.914 0.184 0.000 2.427 229 V HA 0.048 4.174 4.120 0.010 0.000 0.248 229 V C 3.300 179.484 176.094 0.150 0.000 1.051 229 V CA 3.311 65.687 62.300 0.126 0.000 1.048 229 V CB -1.033 30.842 31.823 0.087 0.000 0.666 229 V HN 1.620 nan 8.190 nan 0.000 0.456 230 A N -0.413 122.536 122.820 0.216 0.000 1.972 230 A HA -0.256 4.070 4.320 0.010 0.000 0.219 230 A C 2.289 179.994 177.584 0.203 0.000 1.169 230 A CA 1.922 54.104 52.037 0.241 0.000 0.635 230 A CB -0.422 18.815 19.000 0.394 0.000 0.810 230 A HN 0.613 nan 8.150 nan 0.000 0.446 231 E N -0.287 120.016 120.200 0.172 0.000 2.047 231 E HA -0.231 4.125 4.350 0.010 0.000 0.191 231 E C 2.299 178.961 176.600 0.104 0.000 0.987 231 E CA 1.043 57.514 56.400 0.118 0.000 0.799 231 E CB -0.204 29.535 29.700 0.064 0.000 0.752 231 E HN 0.575 nan 8.360 nan 0.000 0.449 232 R N 0.393 120.960 120.500 0.112 0.000 2.113 232 R HA -0.196 4.150 4.340 0.010 0.000 0.244 232 R C 1.100 177.442 176.300 0.071 0.000 1.142 232 R CA 2.208 58.365 56.100 0.095 0.000 0.953 232 R CB -0.146 30.226 30.300 0.119 0.000 0.860 232 R HN 0.161 nan 8.270 nan 0.000 0.438 233 D N -1.216 119.230 120.400 0.077 0.000 2.340 233 D HA 0.105 4.751 4.640 0.010 0.000 0.220 233 D C 0.554 176.908 176.300 0.090 0.000 1.039 233 D CA 0.992 55.030 54.000 0.065 0.000 0.866 233 D CB 0.431 41.265 40.800 0.056 0.000 0.913 233 D HN 0.541 nan 8.370 nan 0.000 0.523 234 G N 1.219 110.087 108.800 0.114 0.000 2.314 234 G HA2 -0.270 3.696 3.960 0.010 0.000 0.292 234 G HA3 -0.270 3.696 3.960 0.010 0.000 0.292 234 G C 0.542 175.590 174.900 0.247 0.000 1.059 234 G CA 0.156 45.349 45.100 0.155 0.000 0.982 234 G HN 0.427 nan 8.290 nan 0.000 0.505 235 L N -1.418 119.931 121.223 0.210 0.000 3.184 235 L HA 0.410 4.756 4.340 0.010 0.000 0.283 235 L C 2.375 179.294 176.870 0.081 0.000 1.218 235 L CA -0.133 54.765 54.840 0.096 0.000 1.028 235 L CB 0.083 42.178 42.059 0.061 0.000 1.400 235 L HN 0.357 nan 8.230 nan 0.000 0.591 236 M N 0.380 120.147 119.600 0.278 0.000 2.159 236 M HA -0.202 4.284 4.480 0.010 0.000 0.263 236 M C 2.324 178.804 176.300 0.299 0.000 1.063 236 M CA 2.135 57.672 55.300 0.395 0.000 1.110 236 M CB -0.118 32.686 32.600 0.340 0.000 1.374 236 M HN 0.552 nan 8.290 nan 0.000 0.411 237 H N -1.421 117.747 119.070 0.163 0.000 2.489 237 H HA -0.040 4.522 4.556 0.010 0.000 0.293 237 H C 1.381 176.758 175.328 0.081 0.000 1.066 237 H CA 1.015 57.131 56.048 0.112 0.000 1.305 237 H CB -0.333 29.476 29.762 0.077 0.000 1.386 237 H HN 0.334 nan 8.280 nan 0.000 0.551 238 R N 0.595 120.840 120.500 -0.425 0.000 2.334 238 R HA 0.179 4.525 4.340 0.010 0.000 0.216 238 R C -0.302 175.915 176.300 -0.139 0.000 0.905 238 R CA -0.102 55.830 56.100 -0.280 0.000 1.064 238 R CB 0.668 30.762 30.300 -0.344 0.000 1.046 238 R HN 0.311 nan 8.270 nan 0.000 0.508 239 I N 1.525 122.012 120.570 -0.137 0.000 2.331 239 I HA 0.062 4.238 4.170 0.010 0.000 0.292 239 I C 0.981 176.970 176.117 -0.214 0.000 0.998 239 I CA -0.327 60.808 61.300 -0.275 0.000 1.267 239 I CB 1.440 38.997 38.000 -0.737 0.000 1.386 239 I HN -0.066 nan 8.210 nan 0.000 0.476 240 D N 5.563 125.857 120.400 -0.176 0.000 2.120 240 D HA 0.101 4.747 4.640 0.010 0.000 0.202 240 D C 0.505 176.732 176.300 -0.123 0.000 0.972 240 D CA 1.606 55.552 54.000 -0.090 0.000 0.837 240 D CB 0.726 41.507 40.800 -0.031 0.000 0.989 240 D HN 0.374 nan 8.370 nan 0.000 0.469 241 I N 0.423 120.835 120.570 -0.262 0.000 2.466 241 I HA 0.224 4.400 4.170 0.010 0.000 0.289 241 I C -0.931 174.772 176.117 -0.689 0.000 1.026 241 I CA -0.765 60.335 61.300 -0.333 0.000 1.078 241 I CB 1.924 39.774 38.000 -0.250 0.000 1.249 241 I HN -0.301 nan 8.210 nan 0.000 0.429 242 F N 3.939 123.655 119.950 -0.391 0.000 2.404 242 F HA 0.344 4.877 4.527 0.010 0.000 0.339 242 F C 0.475 175.988 175.800 -0.478 0.000 1.105 242 F CA -0.364 57.341 58.000 -0.492 0.000 1.087 242 F CB 1.221 39.842 39.000 -0.631 0.000 1.143 242 F HN 0.444 nan 8.300 nan 0.000 0.491 243 N N 1.384 119.856 118.700 -0.380 0.000 2.399 243 N HA 0.730 5.476 4.740 0.010 0.000 0.295 243 N C -0.562 174.711 175.510 -0.394 0.000 1.048 243 N CA -0.249 52.587 53.050 -0.358 0.000 0.886 243 N CB 1.466 39.778 38.487 -0.292 0.000 1.185 243 N HN 0.757 nan 8.380 nan 0.000 0.487 244 G N 0.019 108.330 108.800 -0.816 0.000 2.708 244 G HA2 0.530 4.496 3.960 0.010 0.000 0.289 244 G HA3 0.530 4.496 3.960 0.010 0.000 0.289 244 G C -1.494 172.921 174.900 -0.808 0.000 1.416 244 G CA -0.539 44.039 45.100 -0.870 0.000 0.829 244 G HN 0.523 nan 8.290 nan 0.000 0.480 245 T N -0.586 113.777 114.554 -0.319 0.000 2.924 245 T HA 0.533 4.889 4.350 0.010 0.000 0.291 245 T C 0.588 175.410 174.700 0.203 0.000 1.045 245 T CA -0.622 61.420 62.100 -0.097 0.000 1.015 245 T CB 1.267 70.065 68.868 -0.117 0.000 1.103 245 T HN 0.292 nan 8.240 nan 0.000 0.496 246 L N 2.054 123.396 121.223 0.199 0.000 2.693 246 L HA 0.501 4.847 4.340 0.010 0.000 0.235 246 L C 1.140 178.144 176.870 0.223 0.000 1.127 246 L CA -0.378 54.639 54.840 0.294 0.000 0.914 246 L CB -0.154 42.031 42.059 0.208 0.000 1.193 246 L HN 0.585 nan 8.230 nan 0.000 0.502 250 Y N 0.986 121.353 120.300 0.112 0.000 2.509 250 Y HA 0.318 4.873 4.550 0.010 0.000 0.293 250 Y C 2.139 178.092 175.900 0.088 0.000 1.133 250 Y CA 1.241 59.396 58.100 0.092 0.000 1.283 250 Y CB -0.035 38.480 38.460 0.093 0.000 1.001 250 Y HN 0.939 nan 8.280 nan 0.000 0.555 251 G N -0.949 107.973 108.800 0.204 0.000 2.143 251 G HA2 -0.250 3.716 3.960 0.010 0.000 0.249 251 G HA3 -0.250 3.716 3.960 0.010 0.000 0.249 251 G C 0.369 175.367 174.900 0.164 0.000 0.981 251 G CA 0.433 45.632 45.100 0.166 0.000 0.665 251 G HN 0.252 nan 8.290 nan 0.000 0.528 252 V N -1.581 118.445 119.914 0.187 0.000 5.812 252 V HA 0.952 5.077 4.120 0.010 0.000 0.138 252 V C 0.010 176.283 176.094 0.298 0.000 1.053 252 V CA 0.522 62.939 62.300 0.194 0.000 1.322 252 V CB 0.729 32.645 31.823 0.155 0.000 2.412 252 V HN 0.662 nan 8.190 nan 0.000 0.316 253 F N -0.803 119.194 119.950 0.078 0.000 2.725 253 F HA 0.655 5.187 4.527 0.009 0.000 0.309 253 F C -0.148 175.714 175.800 0.103 0.000 1.132 253 F CA 0.486 58.531 58.000 0.075 0.000 0.957 253 F CB 1.439 40.467 39.000 0.048 0.000 1.286 253 F HN 0.911 nan 8.300 nan 0.000 0.440 254 G N 1.277 109.764 108.800 -0.521 0.000 2.479 254 G HA2 0.511 4.477 3.960 0.010 0.000 0.686 254 G HA3 0.511 4.477 3.960 0.010 0.000 0.686 254 G C -0.982 173.865 174.900 -0.088 0.000 1.295 254 G CA -0.190 44.775 45.100 -0.226 0.000 0.922 254 G HN 1.808 nan 8.290 nan 0.000 0.582 255 G N -1.440 107.399 108.800 0.064 0.000 2.682 255 G HA2 1.102 5.068 3.960 0.010 0.000 0.290 255 G HA3 1.102 5.068 3.960 0.010 0.000 0.290 255 G C -1.065 174.018 174.900 0.306 0.000 1.425 255 G CA 0.386 45.531 45.100 0.075 0.000 0.807 255 G HN 2.230 nan 8.290 nan 0.000 0.482 256 Y N -1.704 118.706 120.300 0.184 0.000 2.689 256 Y HA 0.760 5.316 4.550 0.010 0.000 0.333 256 Y C -0.821 175.190 175.900 0.184 0.000 1.208 256 Y CA -1.789 56.467 58.100 0.261 0.000 1.055 256 Y CB 0.988 39.556 38.460 0.179 0.000 1.304 256 Y HN 0.835 nan 8.280 nan 0.000 0.455 257 I N 0.438 121.298 120.570 0.482 0.000 2.693 257 I HA 1.065 5.241 4.170 0.010 0.000 0.303 257 I C -0.930 175.397 176.117 0.350 0.000 1.025 257 I CA -1.307 60.182 61.300 0.315 0.000 1.086 257 I CB 2.328 40.455 38.000 0.211 0.000 1.268 257 I HN 0.970 nan 8.210 nan 0.000 0.440 258 A N 3.591 126.566 122.820 0.259 0.000 2.398 258 A HA 0.997 5.323 4.320 0.010 0.000 0.301 258 A C -0.542 177.140 177.584 0.163 0.000 1.041 258 A CA 0.083 52.246 52.037 0.209 0.000 0.711 258 A CB 1.387 20.529 19.000 0.236 0.000 1.240 258 A HN 1.550 nan 8.150 nan 0.000 0.420 259 A N 0.781 123.677 122.820 0.127 0.000 2.573 259 A HA 0.856 5.182 4.320 0.010 0.000 0.310 259 A C 0.138 177.774 177.584 0.087 0.000 1.142 259 A CA 0.196 52.293 52.037 0.100 0.000 0.620 259 A CB -0.282 18.765 19.000 0.080 0.000 1.382 259 A HN 2.275 nan 8.150 nan 0.000 0.545 260 S N -0.088 115.658 115.700 0.077 0.000 2.584 260 S HA 0.484 4.960 4.470 0.010 0.000 0.270 260 S C 1.314 175.945 174.600 0.052 0.000 1.346 260 S CA 0.312 58.551 58.200 0.065 0.000 1.018 260 S CB 1.126 64.366 63.200 0.066 0.000 0.899 260 S HN 2.173 nan 8.310 nan 0.000 0.542 261 A N 2.191 125.034 122.820 0.040 0.000 1.940 261 A HA -0.123 4.202 4.320 0.010 0.000 0.219 261 A C 2.383 179.982 177.584 0.025 0.000 1.176 261 A CA 1.544 53.596 52.037 0.025 0.000 0.631 261 A CB -0.755 18.257 19.000 0.020 0.000 0.814 261 A HN 0.928 nan 8.150 nan 0.000 0.446 262 R N -1.925 118.597 120.500 0.037 0.000 2.081 262 R HA -0.138 4.208 4.340 0.010 0.000 0.235 262 R C 2.225 178.551 176.300 0.042 0.000 1.131 262 R CA 1.716 57.840 56.100 0.040 0.000 0.960 262 R CB -0.390 29.943 30.300 0.055 0.000 0.856 262 R HN 0.536 nan 8.270 nan 0.000 0.436 263 M N 0.362 120.000 119.600 0.063 0.000 2.080 263 M HA -0.141 4.345 4.480 0.010 0.000 0.260 263 M C 2.009 178.336 176.300 0.044 0.000 1.068 263 M CA 1.623 56.967 55.300 0.074 0.000 1.109 263 M CB -0.106 32.558 32.600 0.106 0.000 1.342 263 M HN -0.063 nan 8.290 nan 0.000 0.405 264 V N 0.135 120.066 119.914 0.029 0.000 2.358 264 V HA -0.250 3.876 4.120 0.010 0.000 0.246 264 V C 2.114 178.168 176.094 -0.067 0.000 1.047 264 V CA 2.159 64.451 62.300 -0.014 0.000 1.035 264 V CB -0.951 30.865 31.823 -0.013 0.000 0.658 264 V HN 0.479 nan 8.190 nan 0.000 0.452 265 D N 0.154 120.532 120.400 -0.037 0.000 2.117 265 D HA -0.123 4.523 4.640 0.010 0.000 0.197 265 D C 2.146 178.438 176.300 -0.013 0.000 0.987 265 D CA 1.560 55.534 54.000 -0.043 0.000 0.829 265 D CB -0.081 40.710 40.800 -0.014 0.000 0.961 265 D HN 0.372 nan 8.370 nan 0.000 0.460 266 A N -0.092 122.743 122.820 0.025 0.000 1.873 266 A HA -0.103 4.223 4.320 0.010 0.000 0.215 266 A C 2.592 180.255 177.584 0.132 0.000 1.186 266 A CA 1.548 53.642 52.037 0.095 0.000 0.616 266 A CB -0.865 18.126 19.000 -0.015 0.000 0.823 266 A HN 0.182 nan 8.150 nan 0.000 0.442 267 V N 1.184 121.122 119.914 0.040 0.000 2.295 267 V HA -0.301 3.825 4.120 0.010 0.000 0.246 267 V C 2.766 178.847 176.094 -0.021 0.000 1.049 267 V CA 2.547 64.882 62.300 0.057 0.000 1.024 267 V CB -0.937 30.933 31.823 0.079 0.000 0.648 267 V HN 0.863 nan 8.190 nan 0.000 0.447 268 R N 0.535 120.888 120.500 -0.245 0.000 2.148 268 R HA -0.051 4.295 4.340 0.010 0.000 0.227 268 R C 1.930 178.122 176.300 -0.180 0.000 1.103 268 R CA 1.906 57.651 56.100 -0.592 0.000 0.983 268 R CB -1.017 28.710 30.300 -0.955 0.000 0.874 268 R HN 0.380 nan 8.270 nan 0.000 0.451 269 S N -0.845 114.806 115.700 -0.081 0.000 2.489 269 S HA 0.078 4.554 4.470 0.010 0.000 0.228 269 S C 0.529 174.986 174.600 -0.238 0.000 0.995 269 S CA 0.560 58.685 58.200 -0.124 0.000 0.934 269 S CB -0.129 62.994 63.200 -0.128 0.000 0.771 269 S HN 0.433 nan 8.310 nan 0.000 0.522 270 Y N 0.333 120.638 120.300 0.007 0.000 2.423 270 Y HA 0.492 5.048 4.550 0.010 0.000 0.257 270 Y C 0.920 176.878 175.900 0.097 0.000 1.087 270 Y CA -0.474 57.650 58.100 0.039 0.000 1.258 270 Y CB 0.335 38.797 38.460 0.003 0.000 1.237 270 Y HN 0.110 nan 8.280 nan 0.000 0.517 271 A N 2.394 125.372 122.820 0.264 0.000 2.310 271 A HA 0.292 4.618 4.320 0.010 0.000 0.300 271 A C -1.655 176.122 177.584 0.321 0.000 1.269 271 A CA -1.346 50.866 52.037 0.292 0.000 0.909 271 A CB 0.100 19.305 19.000 0.342 0.000 1.144 271 A HN 0.058 nan 8.150 nan 0.000 0.540 272 P HA -0.152 nan 4.420 nan 0.000 0.218 272 P C 1.589 179.142 177.300 0.422 0.000 1.148 272 P CA 1.873 65.251 63.100 0.464 0.000 0.822 272 P CB 0.058 31.989 31.700 0.386 0.000 0.784 273 G N -0.934 108.074 108.800 0.346 0.000 2.448 273 G HA2 -0.265 3.701 3.960 0.010 0.000 0.219 273 G HA3 -0.265 3.701 3.960 0.010 0.000 0.219 273 G C 1.336 176.467 174.900 0.385 0.000 1.127 273 G CA 0.222 45.527 45.100 0.342 0.000 0.766 273 G HN 0.230 nan 8.290 nan 0.000 0.552 274 F N 0.899 120.996 119.950 0.246 0.000 2.179 274 F HA 0.225 4.758 4.527 0.010 0.000 0.292 274 F C 2.418 178.178 175.800 -0.066 0.000 1.089 274 F CA 0.682 58.691 58.000 0.016 0.000 1.295 274 F CB -0.058 38.867 39.000 -0.124 0.000 1.041 274 F HN 0.062 nan 8.300 nan 0.000 0.487 275 I N -0.763 119.780 120.570 -0.045 0.000 2.252 275 I HA -0.258 3.918 4.170 0.010 0.000 0.245 275 I C 0.933 176.751 176.117 -0.500 0.000 1.102 275 I CA 1.286 62.367 61.300 -0.365 0.000 1.385 275 I CB -0.364 37.310 38.000 -0.544 0.000 1.064 275 I HN 0.008 nan 8.210 nan 0.000 0.414 276 F N 0.050 119.967 119.950 -0.056 0.000 2.837 276 F HA 0.305 4.839 4.527 0.012 0.000 0.298 276 F C 0.601 176.373 175.800 -0.046 0.000 1.161 276 F CA -0.077 57.897 58.000 -0.042 0.000 1.353 276 F CB 0.258 39.258 39.000 -0.000 0.000 0.951 276 F HN -0.201 nan 8.300 nan 0.000 0.508 277 S N -0.624 115.085 115.700 0.016 0.000 2.549 277 S HA 0.431 4.906 4.470 0.010 0.000 0.280 277 S C -0.129 174.420 174.600 -0.085 0.000 1.109 277 S CA -0.518 57.685 58.200 0.005 0.000 0.905 277 S CB 1.056 64.284 63.200 0.047 0.000 1.081 277 S HN 0.017 nan 8.310 nan 0.000 0.477 278 T N 3.539 118.070 114.554 -0.039 0.000 2.934 278 T HA 0.166 4.522 4.350 0.010 0.000 0.306 278 T C 0.670 175.329 174.700 -0.068 0.000 1.042 278 T CA 0.191 62.259 62.100 -0.053 0.000 1.145 278 T CB 0.086 68.949 68.868 -0.009 0.000 0.982 278 T HN 0.786 nan 8.240 nan 0.000 0.544 279 S N 3.839 119.466 115.700 -0.123 0.000 2.576 279 S HA 0.245 4.721 4.470 0.010 0.000 0.272 279 S C 0.411 175.068 174.600 0.095 0.000 1.352 279 S CA -0.998 57.131 58.200 -0.118 0.000 1.021 279 S CB 0.096 63.076 63.200 -0.368 0.000 0.887 279 S HN 0.575 nan 8.310 nan 0.000 0.542 280 L N 1.992 123.353 121.223 0.231 0.000 2.543 280 L HA 0.144 4.490 4.340 0.010 0.000 0.285 280 L C -2.010 175.006 176.870 0.244 0.000 1.236 280 L CA -1.325 53.672 54.840 0.263 0.000 0.871 280 L CB -0.242 41.968 42.059 0.252 0.000 1.121 280 L HN 0.523 nan 8.230 nan 0.000 0.501 281 P HA 0.033 nan 4.420 nan 0.000 0.265 281 P C -2.048 175.202 177.300 -0.085 0.000 1.193 281 P CA -0.962 62.151 63.100 0.021 0.000 0.765 281 P CB 0.264 31.953 31.700 -0.018 0.000 0.823 282 P HA -0.234 nan 4.420 nan 0.000 0.217 282 P C 1.195 178.233 177.300 -0.437 0.000 1.148 282 P CA 1.808 64.663 63.100 -0.409 0.000 0.828 282 P CB -0.259 31.119 31.700 -0.538 0.000 0.783 283 A N -0.666 121.970 122.820 -0.307 0.000 1.933 283 A HA -0.172 4.154 4.320 0.010 0.000 0.218 283 A C 2.054 179.559 177.584 -0.131 0.000 1.175 283 A CA 1.349 53.250 52.037 -0.227 0.000 0.628 283 A CB -1.372 17.523 19.000 -0.174 0.000 0.814 283 A HN 0.032 nan 8.150 nan 0.000 0.444 284 I N 0.101 120.620 120.570 -0.085 0.000 2.142 284 I HA -0.215 3.961 4.170 0.010 0.000 0.240 284 I C 2.972 179.086 176.117 -0.005 0.000 1.078 284 I CA 1.336 62.634 61.300 -0.003 0.000 1.343 284 I CB -1.709 36.340 38.000 0.082 0.000 1.046 284 I HN 0.349 nan 8.210 nan 0.000 0.405 285 A N 0.918 123.702 122.820 -0.060 0.000 1.908 285 A HA -0.181 4.145 4.320 0.010 0.000 0.218 285 A C 2.580 180.156 177.584 -0.013 0.000 1.181 285 A CA 2.341 54.339 52.037 -0.066 0.000 0.627 285 A CB -0.924 17.950 19.000 -0.210 0.000 0.818 285 A HN 0.429 nan 8.150 nan 0.000 0.445 286 A N -0.508 122.311 122.820 -0.001 0.000 1.865 286 A HA 0.078 4.404 4.320 0.010 0.000 0.217 286 A C 2.488 180.085 177.584 0.021 0.000 1.191 286 A CA 2.131 54.217 52.037 0.082 0.000 0.623 286 A CB -1.548 17.496 19.000 0.074 0.000 0.826 286 A HN 0.811 nan 8.150 nan 0.000 0.444 287 G N -0.593 108.203 108.800 -0.008 0.000 2.446 287 G HA2 -0.045 3.921 3.960 0.010 0.000 0.217 287 G HA3 -0.045 3.921 3.960 0.010 0.000 0.217 287 G C 1.767 176.670 174.900 0.005 0.000 1.168 287 G CA 1.700 46.797 45.100 -0.005 0.000 0.771 287 G HN 0.867 nan 8.290 nan 0.000 0.551 288 A N -0.212 122.613 122.820 0.009 0.000 1.902 288 A HA -0.080 4.245 4.320 0.010 0.000 0.217 288 A C 2.297 179.826 177.584 -0.093 0.000 1.181 288 A CA 2.033 54.063 52.037 -0.011 0.000 0.623 288 A CB -0.454 18.553 19.000 0.012 0.000 0.818 288 A HN 0.403 nan 8.150 nan 0.000 0.443 289 Q N -0.264 119.493 119.800 -0.072 0.000 2.079 289 Q HA -0.128 4.218 4.340 0.010 0.000 0.200 289 Q C 2.227 178.183 176.000 -0.075 0.000 0.974 289 Q CA 1.649 57.394 55.803 -0.096 0.000 0.840 289 Q CB -0.344 28.361 28.738 -0.056 0.000 0.898 289 Q HN 0.569 nan 8.270 nan 0.000 0.430 290 A N 0.124 122.924 122.820 -0.034 0.000 1.933 290 A HA -0.147 4.178 4.320 0.010 0.000 0.218 290 A C 2.281 179.862 177.584 -0.006 0.000 1.175 290 A CA 1.831 53.859 52.037 -0.015 0.000 0.628 290 A CB -0.749 18.244 19.000 -0.011 0.000 0.814 290 A HN 0.443 nan 8.150 nan 0.000 0.444 291 S N -0.442 115.250 115.700 -0.013 0.000 2.355 291 S HA -0.112 4.364 4.470 0.010 0.000 0.222 291 S C 1.903 176.572 174.600 0.115 0.000 1.031 291 S CA 1.390 59.627 58.200 0.061 0.000 0.993 291 S CB -0.502 62.778 63.200 0.132 0.000 0.859 291 S HN 0.488 nan 8.310 nan 0.000 0.453 292 I N 1.576 122.064 120.570 -0.137 0.000 2.179 292 I HA -0.183 3.993 4.170 0.010 0.000 0.242 292 I C 2.793 178.870 176.117 -0.066 0.000 1.088 292 I CA 1.269 62.404 61.300 -0.275 0.000 1.357 292 I CB -0.525 37.141 38.000 -0.557 0.000 1.051 292 I HN 0.369 nan 8.210 nan 0.000 0.409 293 A N 0.366 123.152 122.820 -0.057 0.000 1.933 293 A HA -0.252 4.074 4.320 0.010 0.000 0.218 293 A C 2.245 179.838 177.584 0.014 0.000 1.175 293 A CA 1.422 53.440 52.037 -0.031 0.000 0.628 293 A CB -0.980 18.006 19.000 -0.024 0.000 0.814 293 A HN 0.458 nan 8.150 nan 0.000 0.444 294 F N 0.401 120.305 119.950 -0.076 0.000 2.134 294 F HA -0.092 4.441 4.527 0.010 0.000 0.299 294 F C 1.724 177.497 175.800 -0.046 0.000 1.097 294 F CA 1.651 59.600 58.000 -0.085 0.000 1.264 294 F CB -0.183 38.706 39.000 -0.186 0.000 1.001 294 F HN 0.118 nan 8.300 nan 0.000 0.479 295 L N -0.003 121.273 121.223 0.088 0.000 2.551 295 L HA -0.099 4.247 4.340 0.010 0.000 0.228 295 L C 1.914 178.752 176.870 -0.052 0.000 1.153 295 L CA 0.768 55.626 54.840 0.029 0.000 0.851 295 L CB -0.465 41.722 42.059 0.214 0.000 0.959 295 L HN 0.073 nan 8.230 nan 0.000 0.451 296 K N -0.582 119.773 120.400 -0.075 0.000 2.365 296 K HA -0.004 4.322 4.320 0.010 0.000 0.197 296 K C 1.076 177.593 176.600 -0.139 0.000 1.042 296 K CA 0.543 56.774 56.287 -0.093 0.000 0.987 296 K CB 0.017 32.466 32.500 -0.085 0.000 0.779 296 K HN 0.369 nan 8.250 nan 0.000 0.484 297 T N -2.722 111.699 114.554 -0.223 0.000 2.847 297 T HA 0.355 4.711 4.350 0.010 0.000 0.279 297 T C 1.375 175.931 174.700 -0.240 0.000 0.984 297 T CA -0.329 61.627 62.100 -0.240 0.000 0.988 297 T CB 1.657 70.332 68.868 -0.323 0.000 1.040 297 T HN 0.015 nan 8.240 nan 0.000 0.528 298 A N 0.492 123.204 122.820 -0.180 0.000 1.978 298 A HA -0.085 4.241 4.320 0.010 0.000 0.220 298 A C 2.292 179.779 177.584 -0.162 0.000 1.170 298 A CA 1.278 53.233 52.037 -0.137 0.000 0.636 298 A CB -0.844 18.101 19.000 -0.091 0.000 0.810 298 A HN 0.878 nan 8.150 nan 0.000 0.448 299 E N -0.413 119.641 120.200 -0.243 0.000 2.106 299 E HA -0.120 4.236 4.350 0.010 0.000 0.192 299 E C 2.160 178.586 176.600 -0.289 0.000 0.984 299 E CA 1.137 57.394 56.400 -0.239 0.000 0.806 299 E CB -0.734 28.811 29.700 -0.259 0.000 0.750 299 E HN 0.592 nan 8.360 nan 0.000 0.458 300 G N 1.034 109.531 108.800 -0.506 0.000 2.408 300 G HA2 -0.300 3.666 3.960 0.010 0.000 0.217 300 G HA3 -0.300 3.666 3.960 0.010 0.000 0.217 300 G C 1.612 176.440 174.900 -0.121 0.000 1.150 300 G CA 0.662 45.597 45.100 -0.276 0.000 0.776 300 G HN 0.186 nan 8.290 nan 0.000 0.542 301 Q N 0.879 120.597 119.800 -0.136 0.000 2.112 301 Q HA -0.114 4.231 4.340 0.010 0.000 0.206 301 Q C 2.423 178.380 176.000 -0.071 0.000 0.987 301 Q CA 1.795 57.541 55.803 -0.095 0.000 0.858 301 Q CB -0.302 28.384 28.738 -0.087 0.000 0.905 301 Q HN 0.517 nan 8.270 nan 0.000 0.420 302 K N -0.477 119.889 120.400 -0.055 0.000 2.103 302 K HA -0.120 4.206 4.320 0.010 0.000 0.207 302 K C 2.101 178.690 176.600 -0.019 0.000 1.048 302 K CA 1.391 57.661 56.287 -0.027 0.000 0.930 302 K CB -0.235 32.265 32.500 0.000 0.000 0.716 302 K HN 0.248 nan 8.250 nan 0.000 0.444 303 L N 0.463 121.691 121.223 0.008 0.000 2.046 303 L HA -0.182 4.164 4.340 0.010 0.000 0.208 303 L C 2.544 179.384 176.870 -0.049 0.000 1.077 303 L CA 1.308 56.160 54.840 0.020 0.000 0.747 303 L CB -0.437 41.681 42.059 0.098 0.000 0.896 303 L HN 0.165 nan 8.230 nan 0.000 0.432 304 R N 0.056 120.505 120.500 -0.085 0.000 2.070 304 R HA -0.157 4.189 4.340 0.010 0.000 0.233 304 R C 1.992 178.205 176.300 -0.145 0.000 1.137 304 R CA 1.658 57.665 56.100 -0.155 0.000 0.945 304 R CB -0.480 29.708 30.300 -0.186 0.000 0.845 304 R HN 0.329 nan 8.270 nan 0.000 0.430 305 D N 0.703 121.037 120.400 -0.109 0.000 2.126 305 D HA -0.212 4.434 4.640 0.010 0.000 0.190 305 D C 1.821 178.048 176.300 -0.122 0.000 1.001 305 D CA 1.869 55.815 54.000 -0.091 0.000 0.841 305 D CB -0.418 40.344 40.800 -0.063 0.000 0.949 305 D HN 0.282 nan 8.370 nan 0.000 0.446 306 A N 0.592 123.322 122.820 -0.151 0.000 1.883 306 A HA -0.269 4.057 4.320 0.010 0.000 0.217 306 A C 2.157 179.478 177.584 -0.439 0.000 1.186 306 A CA 2.082 53.936 52.037 -0.306 0.000 0.624 306 A CB -0.790 18.075 19.000 -0.225 0.000 0.822 306 A HN 0.304 nan 8.150 nan 0.000 0.444 307 Q N -1.077 118.594 119.800 -0.214 0.000 2.030 307 Q HA -0.256 4.090 4.340 0.010 0.000 0.204 307 Q C 2.272 178.249 176.000 -0.039 0.000 0.986 307 Q CA 1.784 57.534 55.803 -0.089 0.000 0.843 307 Q CB -0.195 28.507 28.738 -0.060 0.000 0.904 307 Q HN 0.657 nan 8.270 nan 0.000 0.420 308 Q N -0.118 119.644 119.800 -0.064 0.000 2.096 308 Q HA -0.188 4.158 4.340 0.010 0.000 0.204 308 Q C 2.093 178.112 176.000 0.031 0.000 0.982 308 Q CA 1.727 57.533 55.803 0.004 0.000 0.850 308 Q CB -0.304 28.421 28.738 -0.022 0.000 0.901 308 Q HN 0.539 nan 8.270 nan 0.000 0.422 309 M N -0.884 118.698 119.600 -0.030 0.000 2.159 309 M HA -0.164 4.322 4.480 0.010 0.000 0.263 309 M C 1.912 178.294 176.300 0.137 0.000 1.063 309 M CA 1.426 56.739 55.300 0.022 0.000 1.110 309 M CB -0.442 32.146 32.600 -0.019 0.000 1.374 309 M HN 0.355 nan 8.290 nan 0.000 0.411 310 H N -0.342 118.785 119.070 0.095 0.000 2.357 310 H HA -0.026 4.535 4.556 0.010 0.000 0.301 310 H C 2.319 177.724 175.328 0.128 0.000 1.082 310 H CA 0.831 56.952 56.048 0.121 0.000 1.342 310 H CB -0.012 29.841 29.762 0.152 0.000 1.389 310 H HN 0.434 nan 8.280 nan 0.000 0.511 311 A N 1.558 124.532 122.820 0.256 0.000 1.883 311 A HA -0.249 4.077 4.320 0.010 0.000 0.217 311 A C 2.190 179.861 177.584 0.144 0.000 1.186 311 A CA 1.925 54.081 52.037 0.199 0.000 0.624 311 A CB -0.506 18.614 19.000 0.200 0.000 0.822 311 A HN 0.343 nan 8.150 nan 0.000 0.444 312 K N -0.434 120.045 120.400 0.131 0.000 2.026 312 K HA -0.106 4.220 4.320 0.010 0.000 0.208 312 K C 1.842 178.493 176.600 0.085 0.000 1.048 312 K CA 1.693 58.039 56.287 0.099 0.000 0.929 312 K CB -0.311 32.242 32.500 0.089 0.000 0.713 312 K HN 0.218 nan 8.250 nan 0.000 0.439 313 V N 1.599 121.576 119.914 0.106 0.000 2.295 313 V HA -0.253 3.873 4.120 0.010 0.000 0.246 313 V C 2.311 178.433 176.094 0.046 0.000 1.049 313 V CA 1.629 63.980 62.300 0.084 0.000 1.024 313 V CB -0.476 31.418 31.823 0.118 0.000 0.648 313 V HN 0.375 nan 8.190 nan 0.000 0.447 314 L N 0.215 121.468 121.223 0.051 0.000 1.994 314 L HA -0.161 4.185 4.340 0.010 0.000 0.208 314 L C 2.425 179.261 176.870 -0.056 0.000 1.071 314 L CA 1.979 56.801 54.840 -0.031 0.000 0.745 314 L CB -0.832 41.205 42.059 -0.037 0.000 0.892 314 L HN 0.217 nan 8.230 nan 0.000 0.431 315 K N -0.956 119.439 120.400 -0.009 0.000 2.044 315 K HA -0.229 4.097 4.320 0.010 0.000 0.210 315 K C 2.053 178.643 176.600 -0.017 0.000 1.049 315 K CA 2.255 58.537 56.287 -0.009 0.000 0.927 315 K CB -0.368 32.148 32.500 0.027 0.000 0.713 315 K HN 0.387 nan 8.250 nan 0.000 0.443 316 M N 0.292 119.891 119.600 -0.001 0.000 2.086 316 M HA -0.146 4.340 4.480 0.010 0.000 0.261 316 M C 2.165 178.450 176.300 -0.025 0.000 1.067 316 M CA 1.435 56.732 55.300 -0.005 0.000 1.116 316 M CB -0.239 32.367 32.600 0.009 0.000 1.348 316 M HN 0.029 nan 8.290 nan 0.000 0.407 317 R N 0.590 121.070 120.500 -0.034 0.000 2.120 317 R HA -0.021 4.325 4.340 0.010 0.000 0.234 317 R C 2.028 178.275 176.300 -0.088 0.000 1.123 317 R CA 1.194 57.260 56.100 -0.057 0.000 0.975 317 R CB -0.791 29.475 30.300 -0.057 0.000 0.866 317 R HN 0.463 nan 8.270 nan 0.000 0.446 318 L N 0.308 121.471 121.223 -0.099 0.000 2.131 318 L HA -0.089 4.257 4.340 0.010 0.000 0.206 318 L C 2.371 179.195 176.870 -0.076 0.000 1.087 318 L CA 1.119 55.891 54.840 -0.112 0.000 0.767 318 L CB -0.295 41.683 42.059 -0.136 0.000 0.917 318 L HN 0.098 nan 8.230 nan 0.000 0.441 319 K N 0.429 120.796 120.400 -0.055 0.000 2.025 319 K HA -0.116 4.210 4.320 0.010 0.000 0.207 319 K C 2.262 178.838 176.600 -0.041 0.000 1.049 319 K CA 1.332 57.595 56.287 -0.039 0.000 0.933 319 K CB -0.295 32.190 32.500 -0.026 0.000 0.714 319 K HN 0.225 nan 8.250 nan 0.000 0.438 320 A N 1.621 124.416 122.820 -0.041 0.000 1.997 320 A HA -0.177 4.149 4.320 0.010 0.000 0.221 320 A C 2.027 179.577 177.584 -0.055 0.000 1.172 320 A CA 1.431 53.443 52.037 -0.042 0.000 0.645 320 A CB -0.726 18.250 19.000 -0.040 0.000 0.813 320 A HN 0.215 nan 8.150 nan 0.000 0.454 321 L N -1.749 119.430 121.223 -0.072 0.000 2.465 321 L HA 0.070 4.416 4.340 0.010 0.000 0.224 321 L C 1.786 178.618 176.870 -0.063 0.000 1.145 321 L CA 0.676 55.466 54.840 -0.082 0.000 0.834 321 L CB -0.352 41.641 42.059 -0.109 0.000 0.944 321 L HN 0.657 nan 8.230 nan 0.000 0.451 322 G N -0.625 108.144 108.800 -0.051 0.000 2.159 322 G HA2 -0.247 3.719 3.960 0.010 0.000 0.227 322 G HA3 -0.247 3.719 3.960 0.010 0.000 0.227 322 G C 0.307 175.184 174.900 -0.038 0.000 0.986 322 G CA -0.275 44.801 45.100 -0.040 0.000 0.651 322 G HN 0.163 nan 8.290 nan 0.000 0.523 323 M N 0.980 120.554 119.600 -0.045 0.000 2.241 323 M HA 0.334 4.820 4.480 0.010 0.000 0.335 323 M C -2.179 174.105 176.300 -0.026 0.000 1.122 323 M CA -1.313 53.965 55.300 -0.037 0.000 1.164 323 M CB 0.376 32.947 32.600 -0.048 0.000 1.459 323 M HN -0.039 nan 8.290 nan 0.000 0.461 324 P HA 0.345 nan 4.420 nan 0.000 0.287 324 P C -1.179 176.119 177.300 -0.003 0.000 1.307 324 P CA -0.158 62.937 63.100 -0.009 0.000 0.777 324 P CB 0.201 31.900 31.700 -0.002 0.000 0.883 325 I N 4.682 125.246 120.570 -0.011 0.000 2.406 325 I HA 0.326 4.502 4.170 0.010 0.000 0.290 325 I C 0.589 176.691 176.117 -0.025 0.000 0.999 325 I CA -1.122 60.175 61.300 -0.007 0.000 1.124 325 I CB 1.475 39.468 38.000 -0.011 0.000 1.289 325 I HN 0.279 nan 8.210 nan 0.000 0.441 326 I N 5.329 125.890 120.570 -0.016 0.000 2.311 326 I HA 0.041 4.217 4.170 0.010 0.000 0.297 326 I C 0.075 176.141 176.117 -0.085 0.000 1.131 326 I CA 0.182 61.447 61.300 -0.058 0.000 1.289 326 I CB 0.042 38.052 38.000 0.016 0.000 1.446 326 I HN 0.432 nan 8.210 nan 0.000 0.524 327 D N 5.388 125.689 120.400 -0.164 0.000 2.473 327 D HA 0.180 4.826 4.640 0.010 0.000 0.226 327 D C 0.402 176.609 176.300 -0.156 0.000 1.089 327 D CA -0.305 53.638 54.000 -0.096 0.000 0.883 327 D CB 0.442 41.217 40.800 -0.041 0.000 1.029 327 D HN 0.425 nan 8.370 nan 0.000 0.517 328 H N 1.517 120.630 119.070 0.072 0.000 2.520 328 H HA 0.334 4.896 4.556 0.010 0.000 0.284 328 H C 1.468 176.943 175.328 0.245 0.000 1.037 328 H CA 0.405 56.528 56.048 0.124 0.000 1.168 328 H CB 0.853 30.668 29.762 0.087 0.000 1.497 328 H HN 0.599 nan 8.280 nan 0.000 0.547 329 G N 0.806 109.785 108.800 0.299 0.000 2.132 329 G HA2 -0.314 3.652 3.960 0.010 0.000 0.234 329 G HA3 -0.314 3.652 3.960 0.010 0.000 0.234 329 G C 0.491 175.682 174.900 0.484 0.000 0.989 329 G CA 0.393 45.715 45.100 0.370 0.000 0.676 329 G HN 0.577 nan 8.290 nan 0.000 0.522 330 S N -1.313 114.563 115.700 0.293 0.000 2.768 330 S HA 0.654 5.130 4.470 0.010 0.000 0.300 330 S C 1.078 175.801 174.600 0.205 0.000 1.122 330 S CA 0.333 58.680 58.200 0.244 0.000 0.995 330 S CB 0.836 63.921 63.200 -0.192 0.000 1.195 330 S HN 1.040 nan 8.310 nan 0.000 0.547 331 H N -0.919 118.265 119.070 0.191 0.000 2.555 331 H HA 0.437 4.999 4.556 0.010 0.000 0.269 331 H C 0.198 175.604 175.328 0.130 0.000 0.988 331 H CA 0.015 56.137 56.048 0.123 0.000 1.178 331 H CB -0.510 29.264 29.762 0.021 0.000 1.373 331 H HN 0.374 nan 8.280 nan 0.000 0.588 332 I N 1.573 121.946 120.570 -0.328 0.000 2.472 332 I HA 0.140 4.316 4.170 0.010 0.000 0.290 332 I C -0.516 175.613 176.117 0.020 0.000 1.016 332 I CA -0.836 60.374 61.300 -0.150 0.000 1.348 332 I CB 1.946 39.785 38.000 -0.268 0.000 1.417 332 I HN 0.046 nan 8.210 nan 0.000 0.521 333 V N 7.514 127.496 119.914 0.112 0.000 2.327 333 V HA 0.273 4.399 4.120 0.010 0.000 0.272 333 V C -2.468 173.733 176.094 0.179 0.000 1.019 333 V CA -1.467 60.919 62.300 0.144 0.000 0.814 333 V CB 0.991 32.913 31.823 0.165 0.000 1.040 333 V HN 0.557 nan 8.190 nan 0.000 0.440 334 P HA 0.332 nan 4.420 nan 0.000 0.293 334 P C -0.557 176.800 177.300 0.094 0.000 1.313 334 P CA -0.249 62.902 63.100 0.084 0.000 0.787 334 P CB 1.485 33.211 31.700 0.044 0.000 0.910 335 V N 5.149 125.139 119.914 0.126 0.000 2.370 335 V HA 0.234 4.360 4.120 0.010 0.000 0.279 335 V C 0.573 176.703 176.094 0.061 0.000 1.029 335 V CA -0.836 61.528 62.300 0.107 0.000 0.870 335 V CB 1.692 33.628 31.823 0.187 0.000 0.984 335 V HN 0.399 nan 8.190 nan 0.000 0.451 336 V N 6.702 126.639 119.914 0.039 0.000 2.465 336 V HA 0.413 4.539 4.120 0.010 0.000 0.279 336 V C 0.497 176.610 176.094 0.031 0.000 1.045 336 V CA 0.141 62.459 62.300 0.031 0.000 0.938 336 V CB 1.196 33.034 31.823 0.025 0.000 0.986 336 V HN 0.715 nan 8.190 nan 0.000 0.467 337 I N 4.890 125.483 120.570 0.038 0.000 4.032 337 I HA 0.345 4.521 4.170 0.010 0.000 0.313 337 I C 2.035 178.190 176.117 0.062 0.000 1.272 337 I CA 1.210 62.539 61.300 0.049 0.000 1.307 337 I CB -0.616 37.422 38.000 0.064 0.000 1.155 337 I HN 0.986 nan 8.210 nan 0.000 0.431 338 G N 2.482 111.314 108.800 0.053 0.000 2.212 338 G HA2 -0.293 3.673 3.960 0.010 0.000 0.266 338 G HA3 -0.293 3.673 3.960 0.010 0.000 0.266 338 G C -0.018 174.914 174.900 0.054 0.000 0.978 338 G CA 0.783 45.912 45.100 0.049 0.000 0.632 338 G HN 0.594 nan 8.290 nan 0.000 0.537 339 D N -2.071 118.371 120.400 0.069 0.000 2.947 339 D HA 0.609 5.255 4.640 0.010 0.000 0.224 339 D C -1.239 175.071 176.300 0.016 0.000 1.230 339 D CA -1.333 52.686 54.000 0.031 0.000 0.871 339 D CB 2.043 42.847 40.800 0.006 0.000 1.671 339 D HN -0.018 nan 8.370 nan 0.000 0.507 340 P HA -0.152 nan 4.420 nan 0.000 0.218 340 P C 1.372 178.665 177.300 -0.011 0.000 1.149 340 P CA 0.502 63.609 63.100 0.011 0.000 0.817 340 P CB 0.251 31.967 31.700 0.026 0.000 0.785 341 V N 0.399 120.265 119.914 -0.081 0.000 2.270 341 V HA -0.225 3.901 4.120 0.010 0.000 0.245 341 V C 2.474 178.535 176.094 -0.054 0.000 1.043 341 V CA 2.037 64.271 62.300 -0.110 0.000 1.014 341 V CB -1.865 29.823 31.823 -0.226 0.000 0.645 341 V HN 0.192 nan 8.190 nan 0.000 0.447 342 H N -0.218 118.865 119.070 0.022 0.000 2.423 342 H HA -0.104 4.458 4.556 0.010 0.000 0.297 342 H C 2.420 177.761 175.328 0.022 0.000 1.075 342 H CA 1.463 57.524 56.048 0.022 0.000 1.342 342 H CB -0.114 29.659 29.762 0.018 0.000 1.395 342 H HN 0.392 nan 8.280 nan 0.000 0.530 343 T N 0.634 115.258 114.554 0.117 0.000 2.643 343 T HA -0.179 4.177 4.350 0.010 0.000 0.264 343 T C 1.933 176.665 174.700 0.053 0.000 1.045 343 T CA 1.578 63.719 62.100 0.067 0.000 1.155 343 T CB -0.136 68.757 68.868 0.041 0.000 0.863 343 T HN 0.183 nan 8.240 nan 0.000 0.420 344 K N 1.508 121.937 120.400 0.050 0.000 2.097 344 K HA 0.074 4.400 4.320 0.010 0.000 0.206 344 K C 2.267 178.905 176.600 0.063 0.000 1.049 344 K CA 1.233 57.549 56.287 0.049 0.000 0.933 344 K CB -0.609 31.920 32.500 0.048 0.000 0.717 344 K HN 0.275 nan 8.250 nan 0.000 0.442 345 A N -0.058 122.810 122.820 0.079 0.000 1.933 345 A HA -0.098 4.228 4.320 0.010 0.000 0.218 345 A C 2.209 179.846 177.584 0.087 0.000 1.175 345 A CA 1.771 53.863 52.037 0.092 0.000 0.628 345 A CB -0.574 18.504 19.000 0.129 0.000 0.814 345 A HN 0.139 nan 8.150 nan 0.000 0.444 346 V N 0.603 120.567 119.914 0.082 0.000 2.453 346 V HA -0.182 3.944 4.120 0.010 0.000 0.247 346 V C 2.957 179.092 176.094 0.068 0.000 1.048 346 V CA 2.171 64.515 62.300 0.073 0.000 1.049 346 V CB -0.737 31.124 31.823 0.063 0.000 0.672 346 V HN 0.805 nan 8.190 nan 0.000 0.457 347 S N -0.216 115.512 115.700 0.047 0.000 2.371 347 S HA -0.207 4.269 4.470 0.010 0.000 0.224 347 S C 1.693 176.327 174.600 0.057 0.000 1.029 347 S CA 1.330 59.550 58.200 0.034 0.000 0.978 347 S CB -0.475 62.726 63.200 0.001 0.000 0.833 347 S HN 0.552 nan 8.310 nan 0.000 0.466 348 D N 1.257 121.694 120.400 0.061 0.000 2.123 348 D HA -0.099 4.547 4.640 0.010 0.000 0.196 348 D C 1.835 178.186 176.300 0.085 0.000 0.992 348 D CA 1.527 55.569 54.000 0.069 0.000 0.833 348 D CB -0.378 40.468 40.800 0.077 0.000 0.954 348 D HN 0.440 nan 8.370 nan 0.000 0.455 349 M N 0.589 120.245 119.600 0.093 0.000 2.059 349 M HA -0.121 4.365 4.480 0.010 0.000 0.259 349 M C 2.108 178.498 176.300 0.150 0.000 1.072 349 M CA 1.341 56.707 55.300 0.110 0.000 1.117 349 M CB -0.565 32.105 32.600 0.115 0.000 1.320 349 M HN -0.061 nan 8.290 nan 0.000 0.408 350 L N -0.578 120.743 121.223 0.163 0.000 2.013 350 L HA -0.243 4.103 4.340 0.010 0.000 0.212 350 L C 2.436 179.430 176.870 0.205 0.000 1.073 350 L CA 1.122 56.092 54.840 0.217 0.000 0.753 350 L CB -0.992 41.153 42.059 0.143 0.000 0.890 350 L HN 0.418 nan 8.230 nan 0.000 0.432 351 L N -0.859 120.439 121.223 0.126 0.000 1.988 351 L HA -0.161 4.184 4.340 0.010 0.000 0.207 351 L C 2.623 179.569 176.870 0.126 0.000 1.071 351 L CA 1.897 56.779 54.840 0.069 0.000 0.744 351 L CB -0.560 41.429 42.059 -0.118 0.000 0.893 351 L HN 0.077 nan 8.230 nan 0.000 0.433 352 S N -0.656 115.126 115.700 0.137 0.000 2.368 352 S HA -0.197 4.279 4.470 0.010 0.000 0.225 352 S C 1.734 176.389 174.600 0.093 0.000 1.030 352 S CA 1.494 59.799 58.200 0.175 0.000 0.999 352 S CB -0.405 62.880 63.200 0.141 0.000 0.844 352 S HN 0.588 nan 8.310 nan 0.000 0.459 353 D N -0.734 119.681 120.400 0.025 0.000 2.201 353 D HA 0.010 4.656 4.640 0.010 0.000 0.209 353 D C 0.774 176.864 176.300 -0.349 0.000 0.961 353 D CA 0.920 54.805 54.000 -0.191 0.000 0.861 353 D CB 0.189 40.831 40.800 -0.262 0.000 0.997 353 D HN 0.432 nan 8.370 nan 0.000 0.486 354 Y N -1.110 119.246 120.300 0.094 0.000 2.453 354 Y HA 0.302 4.858 4.550 0.010 0.000 0.247 354 Y C 1.593 177.571 175.900 0.130 0.000 1.124 354 Y CA 0.351 58.509 58.100 0.096 0.000 1.243 354 Y CB 1.239 39.742 38.460 0.071 0.000 1.213 354 Y HN 0.045 nan 8.280 nan 0.000 0.523 355 G N 0.597 109.553 108.800 0.260 0.000 2.148 355 G HA2 -0.274 3.692 3.960 0.010 0.000 0.254 355 G HA3 -0.274 3.692 3.960 0.010 0.000 0.254 355 G C -0.148 174.921 174.900 0.282 0.000 0.981 355 G CA 0.273 45.524 45.100 0.251 0.000 0.670 355 G HN 0.107 nan 8.290 nan 0.000 0.528 356 V N 1.291 121.379 119.914 0.291 0.000 2.427 356 V HA 0.377 4.503 4.120 0.010 0.000 0.268 356 V C 0.236 176.511 176.094 0.301 0.000 1.046 356 V CA -0.573 61.917 62.300 0.316 0.000 0.970 356 V CB 0.880 32.791 31.823 0.147 0.000 1.001 356 V HN 0.329 nan 8.190 nan 0.000 0.476 357 Y N 6.304 126.719 120.300 0.192 0.000 2.504 357 Y HA 0.617 5.173 4.550 0.010 0.000 0.339 357 Y C -0.368 175.578 175.900 0.077 0.000 0.974 357 Y CA -0.974 57.157 58.100 0.050 0.000 1.232 357 Y CB 1.358 39.806 38.460 -0.020 0.000 1.108 357 Y HN 0.389 nan 8.280 nan 0.000 0.509 358 V N 7.112 126.909 119.914 -0.196 0.000 2.638 358 V HA 0.412 4.538 4.120 0.010 0.000 0.306 358 V C -0.921 174.934 176.094 -0.398 0.000 1.052 358 V CA -0.655 61.374 62.300 -0.452 0.000 0.885 358 V CB 1.957 33.413 31.823 -0.612 0.000 0.999 358 V HN 0.744 nan 8.190 nan 0.000 0.424 359 Q N 8.093 127.629 119.800 -0.441 0.000 2.352 359 Q HA 0.454 4.800 4.340 0.010 0.000 0.260 359 Q C -2.463 173.434 176.000 -0.171 0.000 0.976 359 Q CA -1.284 54.382 55.803 -0.228 0.000 0.881 359 Q CB 1.452 30.076 28.738 -0.191 0.000 1.235 359 Q HN 0.584 nan 8.270 nan 0.000 0.419 360 P HA 0.246 nan 4.420 nan 0.000 0.282 360 P C -0.979 176.291 177.300 -0.049 0.000 1.249 360 P CA -0.070 62.993 63.100 -0.062 0.000 0.806 360 P CB 0.830 32.522 31.700 -0.014 0.000 0.984 361 I N 2.586 123.130 120.570 -0.044 0.000 2.448 361 I HA 0.331 4.507 4.170 0.010 0.000 0.281 361 I C 0.094 176.211 176.117 0.000 0.000 1.027 361 I CA -0.436 60.847 61.300 -0.029 0.000 1.111 361 I CB 1.069 39.043 38.000 -0.043 0.000 1.236 361 I HN 0.176 nan 8.210 nan 0.000 0.452 362 N N 4.051 122.762 118.700 0.018 0.000 2.741 362 N HA 0.433 5.179 4.740 0.010 0.000 0.310 362 N C -0.613 174.949 175.510 0.088 0.000 1.295 362 N CA -0.750 52.338 53.050 0.062 0.000 0.893 362 N CB 0.685 39.215 38.487 0.073 0.000 1.247 362 N HN 0.289 nan 8.380 nan 0.000 0.596 363 F N 2.672 122.615 119.950 -0.011 0.000 2.602 363 F HA 0.133 4.666 4.527 0.010 0.000 0.367 363 F C -1.120 174.673 175.800 -0.011 0.000 1.126 363 F CA -0.834 57.158 58.000 -0.012 0.000 1.321 363 F CB 0.698 39.691 39.000 -0.011 0.000 1.094 363 F HN 0.395 nan 8.300 nan 0.000 0.594 364 P HA 0.069 nan 4.420 nan 0.000 0.262 364 P C 0.743 177.708 177.300 -0.557 0.000 1.304 364 P CA 0.426 62.758 63.100 -1.281 0.000 0.859 364 P CB 0.105 31.206 31.700 -0.999 0.000 1.310 365 T N -0.498 113.890 114.554 -0.277 0.000 2.962 365 T HA 0.051 4.407 4.350 0.010 0.000 0.270 365 T C 1.091 175.724 174.700 -0.111 0.000 1.088 365 T CA 1.006 63.010 62.100 -0.159 0.000 1.127 365 T CB -0.315 68.496 68.868 -0.095 0.000 0.883 365 T HN 0.128 nan 8.240 nan 0.000 0.493 366 V N -3.032 116.838 119.914 -0.072 0.000 3.147 366 V HA 0.623 4.749 4.120 0.010 0.000 0.306 366 V C -3.263 172.888 176.094 0.095 0.000 1.209 366 V CA -3.221 59.074 62.300 -0.009 0.000 1.023 366 V CB 1.757 33.582 31.823 0.004 0.000 1.059 366 V HN -0.253 nan 8.190 nan 0.000 0.435 367 P HA 0.241 nan 4.420 nan 0.000 0.271 367 P C -0.587 176.833 177.300 0.200 0.000 1.238 367 P CA -0.132 63.096 63.100 0.215 0.000 0.794 367 P CB 0.275 32.039 31.700 0.107 0.000 0.959 368 R N 0.854 121.431 120.500 0.129 0.000 2.442 368 R HA 0.359 4.704 4.340 0.010 0.000 0.291 368 R C 1.284 177.591 176.300 0.012 0.000 1.069 368 R CA 0.834 56.937 56.100 0.004 0.000 1.022 368 R CB -0.532 29.671 30.300 -0.161 0.000 0.976 368 R HN 0.880 nan 8.270 nan 0.000 0.443 369 G N 1.316 110.127 108.800 0.018 0.000 2.195 369 G HA2 -0.323 3.643 3.960 0.010 0.000 0.246 369 G HA3 -0.323 3.643 3.960 0.010 0.000 0.246 369 G C 0.703 175.621 174.900 0.031 0.000 0.984 369 G CA 0.524 45.636 45.100 0.019 0.000 0.633 369 G HN 0.668 nan 8.290 nan 0.000 0.525 370 T N -0.534 114.045 114.554 0.042 0.000 3.129 370 T HA 0.434 4.790 4.350 0.010 0.000 0.267 370 T C 0.487 175.210 174.700 0.038 0.000 1.018 370 T CA 0.500 62.623 62.100 0.039 0.000 0.903 370 T CB 0.277 69.168 68.868 0.039 0.000 1.067 370 T HN 0.426 nan 8.240 nan 0.000 0.549 371 E N 2.943 123.170 120.200 0.044 0.000 2.452 371 E HA 0.235 4.591 4.350 0.010 0.000 0.261 371 E C 0.396 177.013 176.600 0.028 0.000 0.987 371 E CA 0.134 56.558 56.400 0.040 0.000 0.926 371 E CB 0.741 30.469 29.700 0.047 0.000 0.934 371 E HN 0.781 nan 8.360 nan 0.000 0.452 372 R N 0.044 120.551 120.500 0.011 0.000 2.728 372 R HA 0.477 4.823 4.340 0.010 0.000 0.274 372 R C -1.607 174.664 176.300 -0.048 0.000 1.030 372 R CA -0.976 55.122 56.100 -0.002 0.000 0.876 372 R CB 0.513 30.814 30.300 0.002 0.000 1.259 372 R HN 0.194 nan 8.270 nan 0.000 0.468 373 L N 1.437 122.613 121.223 -0.078 0.000 2.307 373 L HA 0.552 4.898 4.340 0.010 0.000 0.284 373 L C 0.013 176.720 176.870 -0.270 0.000 1.023 373 L CA -0.485 54.210 54.840 -0.242 0.000 0.810 373 L CB 1.395 43.254 42.059 -0.333 0.000 1.231 373 L HN 0.624 nan 8.230 nan 0.000 0.423 374 R N 2.894 123.194 120.500 -0.334 0.000 2.246 374 R HA 0.500 4.846 4.340 0.010 0.000 0.332 374 R C -1.420 174.713 176.300 -0.278 0.000 0.974 374 R CA -0.403 55.576 56.100 -0.201 0.000 0.837 374 R CB 0.466 30.695 30.300 -0.118 0.000 1.145 374 R HN 0.322 nan 8.270 nan 0.000 0.467 375 F N 1.729 121.693 119.950 0.024 0.000 2.421 375 F HA 0.267 4.800 4.527 0.010 0.000 0.337 375 F C 0.807 176.696 175.800 0.148 0.000 1.105 375 F CA -0.396 57.657 58.000 0.088 0.000 1.049 375 F CB 2.332 41.366 39.000 0.056 0.000 1.139 375 F HN 0.413 nan 8.300 nan 0.000 0.479 376 T N 1.208 116.002 114.554 0.400 0.000 3.466 376 T HA 0.340 4.696 4.350 0.010 0.000 0.297 376 T C -2.849 172.095 174.700 0.406 0.000 1.640 376 T CA -2.139 60.204 62.100 0.406 0.000 1.631 376 T CB 0.032 69.114 68.868 0.357 0.000 0.928 376 T HN 0.151 nan 8.240 nan 0.000 0.688 377 P HA 0.238 nan 4.420 nan 0.000 0.266 377 P C -0.056 177.500 177.300 0.426 0.000 1.195 377 P CA 0.257 63.553 63.100 0.327 0.000 0.768 377 P CB 1.066 32.980 31.700 0.358 0.000 0.838 378 S N 2.442 118.464 115.700 0.537 0.000 2.667 378 S HA 0.612 5.088 4.470 0.010 0.000 0.292 378 S C -2.166 172.657 174.600 0.371 0.000 1.126 378 S CA -1.726 56.690 58.200 0.358 0.000 0.881 378 S CB 1.548 64.878 63.200 0.216 0.000 1.132 378 S HN 0.072 nan 8.310 nan 0.000 0.492 379 P HA -0.041 nan 4.420 nan 0.000 0.220 379 P C 1.572 179.005 177.300 0.221 0.000 1.148 379 P CA 1.324 64.546 63.100 0.204 0.000 0.803 379 P CB -0.391 31.361 31.700 0.086 0.000 0.782 380 V N -3.928 116.023 119.914 0.063 0.000 3.217 380 V HA -0.029 4.097 4.120 0.010 0.000 0.264 380 V C 0.670 176.654 176.094 -0.185 0.000 1.135 380 V CA 0.714 62.980 62.300 -0.057 0.000 1.142 380 V CB -2.085 29.690 31.823 -0.081 0.000 0.754 380 V HN 0.096 nan 8.190 nan 0.000 0.484 381 H N 2.943 121.962 119.070 -0.085 0.000 3.118 381 H HA 0.362 4.924 4.556 0.010 0.000 0.266 381 H C 0.266 175.413 175.328 -0.301 0.000 1.465 381 H CA -0.180 55.714 56.048 -0.256 0.000 1.460 381 H CB -0.142 29.339 29.762 -0.468 0.000 1.661 381 H HN 0.731 nan 8.280 nan 0.000 0.516 382 D N 1.312 121.659 120.400 -0.089 0.000 2.352 382 D HA -0.095 4.551 4.640 0.010 0.000 0.238 382 D C 1.207 177.413 176.300 -0.157 0.000 1.286 382 D CA -0.365 53.557 54.000 -0.130 0.000 0.923 382 D CB 0.857 41.652 40.800 -0.008 0.000 1.146 382 D HN 0.345 nan 8.370 nan 0.000 0.471 383 L N -0.833 120.334 121.223 -0.094 0.000 2.191 383 L HA -0.145 4.201 4.340 0.010 0.000 0.212 383 L C 2.113 178.991 176.870 0.013 0.000 1.103 383 L CA 1.253 56.075 54.840 -0.030 0.000 0.769 383 L CB -0.437 41.640 42.059 0.029 0.000 0.908 383 L HN 0.330 nan 8.230 nan 0.000 0.438 384 K N -0.256 120.157 120.400 0.022 0.000 2.076 384 K HA -0.093 4.233 4.320 0.010 0.000 0.204 384 K C 2.090 178.726 176.600 0.059 0.000 1.051 384 K CA 0.904 57.209 56.287 0.031 0.000 0.949 384 K CB -0.222 32.294 32.500 0.027 0.000 0.726 384 K HN 0.244 nan 8.250 nan 0.000 0.443 385 Q N 0.368 120.230 119.800 0.104 0.000 2.084 385 Q HA -0.069 4.277 4.340 0.010 0.000 0.202 385 Q C 2.131 178.281 176.000 0.251 0.000 0.978 385 Q CA 1.303 57.231 55.803 0.208 0.000 0.844 385 Q CB -0.225 28.687 28.738 0.291 0.000 0.898 385 Q HN 0.289 nan 8.270 nan 0.000 0.426 386 I N 0.988 121.689 120.570 0.220 0.000 2.208 386 I HA -0.280 3.896 4.170 0.010 0.000 0.245 386 I C 2.109 178.235 176.117 0.016 0.000 1.097 386 I CA 1.170 62.554 61.300 0.140 0.000 1.363 386 I CB -0.253 37.806 38.000 0.099 0.000 1.051 386 I HN 0.197 nan 8.210 nan 0.000 0.413 387 D N 0.959 121.384 120.400 0.041 0.000 2.104 387 D HA -0.160 4.486 4.640 0.010 0.000 0.194 387 D C 2.204 178.533 176.300 0.049 0.000 0.994 387 D CA 1.708 55.741 54.000 0.055 0.000 0.830 387 D CB -0.359 40.449 40.800 0.013 0.000 0.959 387 D HN 0.287 nan 8.370 nan 0.000 0.452 388 G N 0.485 109.285 108.800 -0.000 0.000 2.459 388 G HA2 -0.254 3.712 3.960 0.010 0.000 0.217 388 G HA3 -0.254 3.712 3.960 0.010 0.000 0.217 388 G C 1.586 176.418 174.900 -0.113 0.000 1.183 388 G CA 1.002 46.084 45.100 -0.030 0.000 0.776 388 G HN 0.380 nan 8.290 nan 0.000 0.552 389 L N 0.859 121.977 121.223 -0.175 0.000 2.079 389 L HA -0.038 4.308 4.340 0.010 0.000 0.210 389 L C 2.914 179.560 176.870 -0.373 0.000 1.081 389 L CA 1.449 56.045 54.840 -0.406 0.000 0.752 389 L CB -0.532 41.055 42.059 -0.787 0.000 0.896 389 L HN 0.099 nan 8.230 nan 0.000 0.433 390 V N -0.637 119.130 119.914 -0.244 0.000 2.261 390 V HA -0.332 3.794 4.120 0.010 0.000 0.246 390 V C 2.449 178.422 176.094 -0.202 0.000 1.047 390 V CA 2.118 64.290 62.300 -0.213 0.000 1.015 390 V CB -0.955 30.793 31.823 -0.124 0.000 0.642 390 V HN 0.538 nan 8.190 nan 0.000 0.446 391 H N 0.185 119.138 119.070 -0.194 0.000 2.422 391 H HA -0.057 4.505 4.556 0.010 0.000 0.298 391 H C 2.197 177.377 175.328 -0.246 0.000 1.098 391 H CA 1.659 57.608 56.048 -0.166 0.000 1.315 391 H CB -0.381 29.315 29.762 -0.111 0.000 1.382 391 H HN 0.452 nan 8.280 nan 0.000 0.523 392 A N 0.476 123.099 122.820 -0.329 0.000 1.897 392 A HA -0.106 4.220 4.320 0.010 0.000 0.215 392 A C 1.953 179.312 177.584 -0.375 0.000 1.181 392 A CA 1.204 52.810 52.037 -0.718 0.000 0.620 392 A CB -0.339 17.971 19.000 -1.151 0.000 0.821 392 A HN 0.308 nan 8.150 nan 0.000 0.443 393 M N 0.629 120.055 119.600 -0.290 0.000 2.747 393 M HA -0.003 4.482 4.480 0.010 0.000 0.221 393 M C -0.473 175.746 176.300 -0.134 0.000 1.107 393 M CA 0.422 55.612 55.300 -0.183 0.000 1.031 393 M CB -0.471 32.005 32.600 -0.208 0.000 1.727 393 M HN 0.131 nan 8.290 nan 0.000 0.517 394 D N 2.615 122.938 120.400 -0.128 0.000 2.494 394 D HA 0.288 4.934 4.640 0.010 0.000 0.217 394 D C 0.406 176.684 176.300 -0.036 0.000 1.153 394 D CA -0.226 53.719 54.000 -0.090 0.000 0.954 394 D CB -0.046 40.691 40.800 -0.106 0.000 1.034 394 D HN 0.295 nan 8.370 nan 0.000 0.518 395 L N 0.000 121.205 121.223 -0.029 0.000 2.949 395 L HA 0.000 4.346 4.340 0.010 0.000 0.249 395 L CA 0.000 54.840 54.840 0.000 0.000 0.813 395 L CB 0.000 42.050 42.059 -0.015 0.000 0.961 395 L HN 0.000 nan 8.230 nan 0.000 0.502