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 1mxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE AKYLELEEGG VIMQAFYWDV PGGGIWWDHI RSKIPEWYEA GISAIWLPPP DATA SEQUENCE SKGMSGGYSM GYDPYDYFDL GEYYQKGTVE TRFGSKEELV RLIQTAHAYG DATA SEQUENCE IKVIADVVIN HRAGGDLEWN PFVGDYTWTD FSKVASGKYT ANYLDFHPNE DATA SEQUENCE LHCCDEGTFG GFPDICHHKE WDQYWLWKSN ESYAAYLRSI GFDGWRFDYV DATA SEQUENCE KGYGAWVVRD WLNWWGGWAV GEYWDTNVDA LLSWAYESGA KVFDFPLYYK DATA SEQUENCE MDEAFDNNNI PALVYALQNG QTVVSRDPFK AVTFVANHDT DIIWNKYPAY DATA SEQUENCE AFILTYEGQP VIFYRDFEEW LNKDKLINLI WIHDHLAGGS TTIVYYDNDE DATA SEQUENCE LIFVRNGDSR RPGLITYINL SPNWVGRWVY VPKFAGAcIH EYTGNLGGWV DATA SEQUENCE DKRVDSSGWV YLEAPPHDPA NGYYGYSVWS YcGVG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.645 177.584 0.102 0.000 1.274 1 A CA 0.000 52.119 52.037 0.136 0.000 0.836 1 A CB 0.000 19.023 19.000 0.038 0.000 0.831 2 K N -0.902 119.412 120.400 -0.144 0.000 2.057 2 K HA -0.040 3.387 4.320 -1.488 0.000 0.206 2 K C 0.658 177.074 176.600 -0.308 0.000 1.050 2 K CA 2.199 58.221 56.287 -0.442 0.000 0.935 2 K CB -0.251 31.536 32.500 -1.189 0.000 0.715 2 K HN 0.642 nan 8.250 nan 0.000 0.439 3 Y N -0.228 120.051 120.300 -0.036 0.000 2.710 3 Y HA 0.290 3.948 4.550 -1.486 0.000 0.117 3 Y C 0.646 176.492 175.900 -0.091 0.000 0.875 3 Y CA -0.705 57.345 58.100 -0.084 0.000 1.795 3 Y CB -0.401 37.977 38.460 -0.137 0.000 1.154 3 Y HN -0.247 nan 8.280 nan 0.000 0.308 4 L N 1.789 123.072 121.223 0.100 0.000 2.395 4 L HA 0.233 3.680 4.340 -1.488 0.000 0.269 4 L C 0.135 177.021 176.870 0.027 0.000 1.133 4 L CA -0.552 54.306 54.840 0.029 0.000 0.812 4 L CB 0.544 42.614 42.059 0.019 0.000 1.125 4 L HN 0.318 nan 8.230 nan 0.000 0.452 5 E N 1.128 121.337 120.200 0.015 0.000 2.312 5 E HA 0.059 3.516 4.350 -1.488 0.000 0.259 5 E C 0.676 177.263 176.600 -0.021 0.000 1.122 5 E CA -0.548 55.851 56.400 -0.001 0.000 0.922 5 E CB 1.204 30.906 29.700 0.004 0.000 1.109 5 E HN 0.408 nan 8.360 nan 0.000 0.442 6 L N 2.096 123.276 121.223 -0.073 0.000 2.013 6 L HA -0.225 3.222 4.340 -1.488 0.000 0.212 6 L C 1.968 178.806 176.870 -0.054 0.000 1.073 6 L CA 2.088 56.825 54.840 -0.170 0.000 0.753 6 L CB -0.568 41.308 42.059 -0.305 0.000 0.890 6 L HN 0.596 nan 8.230 nan 0.000 0.432 7 E N -0.483 119.740 120.200 0.037 0.000 2.472 7 E HA -0.219 3.238 4.350 -1.488 0.000 0.200 7 E C 1.113 177.789 176.600 0.127 0.000 1.046 7 E CA 1.206 57.694 56.400 0.146 0.000 0.871 7 E CB -0.413 29.358 29.700 0.119 0.000 0.806 7 E HN 0.740 nan 8.360 nan 0.000 0.533 8 E N 0.115 120.364 120.200 0.083 0.000 2.476 8 E HA 0.215 3.672 4.350 -1.488 0.000 0.196 8 E C 0.465 177.124 176.600 0.098 0.000 1.029 8 E CA 0.189 56.635 56.400 0.077 0.000 0.896 8 E CB 0.601 30.324 29.700 0.038 0.000 1.012 8 E HN 0.445 nan 8.360 nan 0.000 0.475 9 G N 1.352 110.227 108.800 0.126 0.000 2.131 9 G HA2 -0.236 2.831 3.960 -1.488 0.000 0.223 9 G HA3 -0.236 2.831 3.960 -1.488 0.000 0.223 9 G C 0.568 175.552 174.900 0.141 0.000 0.990 9 G CA -0.334 44.857 45.100 0.152 0.000 0.671 9 G HN 0.462 nan 8.290 nan 0.000 0.521 10 G N -0.837 108.001 108.800 0.063 0.000 2.690 10 G HA2 0.512 3.579 3.960 -1.488 0.000 0.239 10 G HA3 0.512 3.579 3.960 -1.488 0.000 0.239 10 G C 0.615 175.471 174.900 -0.073 0.000 1.233 10 G CA 0.267 45.382 45.100 0.026 0.000 0.847 10 G HN 1.049 nan 8.290 nan 0.000 0.588 11 V N 1.248 121.091 119.914 -0.118 0.000 2.637 11 V HA 0.190 3.417 4.120 -1.488 0.000 0.296 11 V C 0.658 176.653 176.094 -0.165 0.000 1.046 11 V CA 0.245 62.435 62.300 -0.183 0.000 1.066 11 V CB 0.742 32.452 31.823 -0.188 0.000 0.968 11 V HN 0.433 nan 8.190 nan 0.000 0.483 12 I N 4.717 125.201 120.570 -0.143 0.000 2.493 12 I HA 0.480 3.757 4.170 -1.488 0.000 0.298 12 I C -0.193 175.850 176.117 -0.122 0.000 0.998 12 I CA -0.632 60.588 61.300 -0.133 0.000 1.137 12 I CB 1.829 39.771 38.000 -0.096 0.000 1.310 12 I HN 0.559 nan 8.210 nan 0.000 0.445 13 M N 5.669 125.157 119.600 -0.185 0.000 2.149 13 M HA 0.261 3.848 4.480 -1.488 0.000 0.342 13 M C -0.502 175.754 176.300 -0.073 0.000 1.068 13 M CA -0.131 54.978 55.300 -0.319 0.000 0.991 13 M CB 1.270 33.363 32.600 -0.845 0.000 1.596 13 M HN 0.508 nan 8.290 nan 0.000 0.439 14 Q N 4.129 123.930 119.800 0.001 0.000 2.344 14 Q HA 0.494 3.941 4.340 -1.488 0.000 0.253 14 Q C -0.397 175.557 176.000 -0.077 0.000 1.050 14 Q CA -0.142 55.617 55.803 -0.074 0.000 0.912 14 Q CB 0.750 29.326 28.738 -0.271 0.000 1.258 14 Q HN 0.907 nan 8.270 nan 0.000 0.443 15 A N 5.741 128.646 122.820 0.142 0.000 2.840 15 A HA 0.374 3.801 4.320 -1.488 0.000 0.269 15 A C -0.768 177.165 177.584 0.582 0.000 1.439 15 A CA -0.252 52.058 52.037 0.456 0.000 1.083 15 A CB -0.809 18.531 19.000 0.567 0.000 1.019 15 A HN 0.709 nan 8.150 nan 0.000 0.607 16 F N -3.874 116.103 119.950 0.045 0.000 2.978 16 F HA 0.665 4.300 4.527 -1.487 0.000 0.324 16 F C -1.140 174.603 175.800 -0.095 0.000 1.157 16 F CA -2.031 55.866 58.000 -0.172 0.000 0.879 16 F CB 0.561 39.333 39.000 -0.381 0.000 1.364 16 F HN 0.168 nan 8.300 nan 0.000 0.465 17 Y N -2.005 118.203 120.300 -0.153 0.000 2.840 17 Y HA 0.472 4.129 4.550 -1.488 0.000 0.324 17 Y C -1.451 174.608 175.900 0.265 0.000 1.378 17 Y CA -2.395 55.737 58.100 0.054 0.000 1.077 17 Y CB 0.852 39.288 38.460 -0.040 0.000 1.361 17 Y HN 0.996 nan 8.280 nan 0.000 0.459 18 W N 3.423 124.991 121.300 0.447 0.000 2.304 18 W HA 0.285 4.052 4.660 -1.489 0.000 0.313 18 W C -0.231 176.393 176.519 0.176 0.000 1.323 18 W CA 1.061 58.595 57.345 0.314 0.000 1.223 18 W CB 0.749 30.410 29.460 0.335 0.000 1.237 18 W HN 0.897 nan 8.180 nan 0.000 0.535 19 D N 3.518 123.501 120.400 -0.696 0.000 2.737 19 D HA -0.226 3.521 4.640 -1.488 0.000 0.243 19 D C -0.194 175.829 176.300 -0.461 0.000 1.109 19 D CA 0.949 54.634 54.000 -0.525 0.000 0.702 19 D CB -1.062 39.613 40.800 -0.208 0.000 1.068 19 D HN 0.172 nan 8.370 nan 0.000 0.432 20 V N -2.519 116.882 119.914 -0.854 0.000 3.139 20 V HA 0.519 3.746 4.120 -1.488 0.000 0.307 20 V C -1.637 174.072 176.094 -0.640 0.000 1.095 20 V CA -1.177 60.400 62.300 -1.205 0.000 1.160 20 V CB 0.334 30.904 31.823 -2.089 0.000 1.003 20 V HN 0.119 nan 8.190 nan 0.000 0.489 21 P HA 0.196 nan 4.420 nan 0.000 0.261 21 P C 0.479 177.647 177.300 -0.220 0.000 1.173 21 P CA 1.127 64.119 63.100 -0.179 0.000 0.760 21 P CB 0.211 31.893 31.700 -0.029 0.000 0.783 22 G N 1.693 110.366 108.800 -0.212 0.000 2.509 22 G HA2 0.463 3.531 3.960 -1.488 0.000 0.269 22 G HA3 0.463 3.531 3.960 -1.488 0.000 0.269 22 G C 0.686 175.474 174.900 -0.187 0.000 1.416 22 G CA -0.339 44.601 45.100 -0.266 0.000 1.052 22 G HN 0.788 nan 8.290 nan 0.000 0.542 23 G N -2.531 106.141 108.800 -0.214 0.000 2.157 23 G HA2 0.270 3.337 3.960 -1.488 0.000 0.248 23 G HA3 0.270 3.337 3.960 -1.488 0.000 0.248 23 G C 1.341 176.170 174.900 -0.118 0.000 0.979 23 G CA 0.896 45.908 45.100 -0.147 0.000 0.650 23 G HN 2.500 nan 8.290 nan 0.000 0.529 24 G N -0.301 108.405 108.800 -0.157 0.000 2.246 24 G HA2 -0.129 2.938 3.960 -1.488 0.000 0.273 24 G HA3 -0.129 2.938 3.960 -1.488 0.000 0.273 24 G C 0.959 175.835 174.900 -0.040 0.000 1.055 24 G CA 1.027 46.057 45.100 -0.117 0.000 0.851 24 G HN 2.098 nan 8.290 nan 0.000 0.500 25 I N -5.551 115.013 120.570 -0.011 0.000 4.057 25 I HA 0.326 3.603 4.170 -1.488 0.000 0.334 25 I C 1.875 178.062 176.117 0.117 0.000 1.308 25 I CA -0.582 60.747 61.300 0.049 0.000 1.125 25 I CB -0.134 37.889 38.000 0.038 0.000 1.034 25 I HN 0.300 nan 8.210 nan 0.000 0.401 26 W N 2.052 123.274 121.300 -0.130 0.000 2.358 26 W HA -0.146 3.621 4.660 -1.489 0.000 0.303 26 W C 1.829 178.385 176.519 0.062 0.000 1.208 26 W CA 1.455 58.745 57.345 -0.093 0.000 1.274 26 W CB -0.316 29.018 29.460 -0.211 0.000 1.138 26 W HN 0.274 nan 8.180 nan 0.000 0.515 27 W N 0.620 121.980 121.300 0.101 0.000 2.335 27 W HA -0.245 3.522 4.660 -1.489 0.000 0.311 27 W C 2.184 178.613 176.519 -0.150 0.000 1.213 27 W CA 0.478 57.792 57.345 -0.051 0.000 1.274 27 W CB -0.735 28.728 29.460 0.005 0.000 1.148 27 W HN -0.206 nan 8.180 nan 0.000 0.498 28 D N -1.192 119.293 120.400 0.143 0.000 2.144 28 D HA -0.201 3.546 4.640 -1.488 0.000 0.200 28 D C 1.626 177.869 176.300 -0.094 0.000 0.978 28 D CA 1.694 55.702 54.000 0.013 0.000 0.833 28 D CB -0.643 40.174 40.800 0.029 0.000 0.961 28 D HN 0.245 nan 8.370 nan 0.000 0.470 29 H N 0.631 119.558 119.070 -0.238 0.000 2.321 29 H HA -0.051 3.612 4.556 -1.488 0.000 0.300 29 H C 1.955 176.984 175.328 -0.499 0.000 1.087 29 H CA 1.197 57.018 56.048 -0.379 0.000 1.319 29 H CB -0.181 29.259 29.762 -0.537 0.000 1.379 29 H HN -0.041 nan 8.280 nan 0.000 0.501 30 I N 0.830 120.975 120.570 -0.709 0.000 2.286 30 I HA -0.209 3.068 4.170 -1.488 0.000 0.248 30 I C 2.623 178.383 176.117 -0.595 0.000 1.115 30 I CA 1.351 62.230 61.300 -0.703 0.000 1.392 30 I CB -1.130 36.639 38.000 -0.386 0.000 1.065 30 I HN 0.364 nan 8.210 nan 0.000 0.418 31 R N 1.296 121.569 120.500 -0.379 0.000 2.105 31 R HA -0.181 3.266 4.340 -1.488 0.000 0.239 31 R C 2.482 178.556 176.300 -0.376 0.000 1.135 31 R CA 2.068 57.980 56.100 -0.313 0.000 0.967 31 R CB -0.109 30.077 30.300 -0.189 0.000 0.861 31 R HN 0.472 nan 8.270 nan 0.000 0.442 32 S N -0.143 115.318 115.700 -0.397 0.000 2.474 32 S HA -0.033 3.544 4.470 -1.488 0.000 0.235 32 S C 1.471 175.774 174.600 -0.494 0.000 0.997 32 S CA 0.662 58.642 58.200 -0.367 0.000 0.949 32 S CB 0.079 63.103 63.200 -0.292 0.000 0.766 32 S HN 0.228 nan 8.310 nan 0.000 0.517 33 K N 0.697 120.648 120.400 -0.748 0.000 2.356 33 K HA 0.288 3.715 4.320 -1.488 0.000 0.195 33 K C 1.780 177.751 176.600 -1.048 0.000 1.037 33 K CA -0.001 55.675 56.287 -1.018 0.000 1.014 33 K CB -0.338 31.199 32.500 -1.606 0.000 0.815 33 K HN 0.357 nan 8.250 nan 0.000 0.507 34 I N 1.787 121.885 120.570 -0.786 0.000 2.145 34 I HA -0.224 3.053 4.170 -1.488 0.000 0.244 34 I C -0.779 174.971 176.117 -0.611 0.000 1.075 34 I CA 1.536 62.493 61.300 -0.573 0.000 1.332 34 I CB -2.207 35.524 38.000 -0.448 0.000 1.033 34 I HN -0.007 nan 8.210 nan 0.000 0.410 35 P HA -0.147 nan 4.420 nan 0.000 0.215 35 P C 1.602 178.772 177.300 -0.216 0.000 1.153 35 P CA 1.427 64.129 63.100 -0.662 0.000 0.853 35 P CB 0.005 31.467 31.700 -0.396 0.000 0.788 36 E N -1.665 118.417 120.200 -0.197 0.000 2.072 36 E HA -0.172 3.285 4.350 -1.488 0.000 0.191 36 E C 1.797 178.488 176.600 0.153 0.000 0.985 36 E CA 0.948 57.337 56.400 -0.018 0.000 0.801 36 E CB -0.437 29.238 29.700 -0.042 0.000 0.750 36 E HN 0.287 nan 8.360 nan 0.000 0.452 37 W N 0.043 121.264 121.300 -0.132 0.000 2.402 37 W HA -0.138 3.630 4.660 -1.486 0.000 0.286 37 W C 2.166 178.599 176.519 -0.143 0.000 1.221 37 W CA 0.376 57.609 57.345 -0.186 0.000 1.257 37 W CB -1.232 28.081 29.460 -0.245 0.000 1.120 37 W HN 0.207 nan 8.180 nan 0.000 0.551 38 Y N 2.059 122.360 120.300 0.002 0.000 2.114 38 Y HA -0.239 3.420 4.550 -1.486 0.000 0.284 38 Y C 2.208 178.093 175.900 -0.026 0.000 1.143 38 Y CA 2.235 60.318 58.100 -0.028 0.000 1.135 38 Y CB -0.530 37.905 38.460 -0.041 0.000 0.980 38 Y HN -0.204 nan 8.280 nan 0.000 0.499 39 E N 0.400 120.533 120.200 -0.111 0.000 2.204 39 E HA -0.155 3.302 4.350 -1.488 0.000 0.195 39 E C 2.233 178.770 176.600 -0.105 0.000 0.990 39 E CA 1.050 57.358 56.400 -0.152 0.000 0.821 39 E CB -0.570 29.162 29.700 0.053 0.000 0.750 39 E HN 0.598 nan 8.360 nan 0.000 0.477 40 A N -0.179 122.640 122.820 -0.003 0.000 2.167 40 A HA 0.224 3.651 4.320 -1.488 0.000 0.214 40 A C 1.761 179.381 177.584 0.059 0.000 1.151 40 A CA 1.279 53.378 52.037 0.103 0.000 0.735 40 A CB -0.096 19.031 19.000 0.211 0.000 0.802 40 A HN 0.298 nan 8.150 nan 0.000 0.467 41 G N -1.317 107.391 108.800 -0.153 0.000 2.159 41 G HA2 -0.160 2.907 3.960 -1.488 0.000 0.227 41 G HA3 -0.160 2.907 3.960 -1.488 0.000 0.227 41 G C 0.027 174.871 174.900 -0.093 0.000 0.986 41 G CA -0.048 44.953 45.100 -0.165 0.000 0.651 41 G HN 0.272 nan 8.290 nan 0.000 0.523 42 I N 2.306 122.797 120.570 -0.132 0.000 2.683 42 I HA 0.165 3.442 4.170 -1.488 0.000 0.286 42 I C 1.867 177.936 176.117 -0.080 0.000 1.175 42 I CA 1.306 62.514 61.300 -0.153 0.000 1.429 42 I CB 1.169 39.022 38.000 -0.244 0.000 1.371 42 I HN 0.402 nan 8.210 nan 0.000 0.569 43 S N 4.401 120.050 115.700 -0.086 0.000 2.492 43 S HA 0.454 4.031 4.470 -1.488 0.000 0.218 43 S C 0.536 175.093 174.600 -0.071 0.000 1.016 43 S CA 0.302 58.466 58.200 -0.060 0.000 0.916 43 S CB 0.532 63.690 63.200 -0.070 0.000 0.791 43 S HN 0.829 nan 8.310 nan 0.000 0.513 44 A N 0.983 123.741 122.820 -0.103 0.000 2.608 44 A HA 0.692 4.119 4.320 -1.488 0.000 0.292 44 A C -1.247 176.304 177.584 -0.055 0.000 1.066 44 A CA -1.011 50.968 52.037 -0.098 0.000 0.676 44 A CB 0.739 19.602 19.000 -0.229 0.000 1.277 44 A HN 0.839 nan 8.150 nan 0.000 0.413 45 I N -2.469 118.118 120.570 0.027 0.000 2.509 45 I HA 0.794 4.071 4.170 -1.488 0.000 0.293 45 I C -1.004 175.259 176.117 0.244 0.000 1.020 45 I CA -0.685 60.692 61.300 0.127 0.000 1.088 45 I CB 1.924 40.055 38.000 0.220 0.000 1.267 45 I HN 0.780 nan 8.210 nan 0.000 0.430 46 W N 8.245 129.618 121.300 0.122 0.000 2.314 46 W HA 0.686 4.452 4.660 -1.490 0.000 0.310 46 W C -1.913 174.825 176.519 0.365 0.000 1.075 46 W CA -1.541 55.933 57.345 0.215 0.000 1.253 46 W CB 0.758 30.363 29.460 0.241 0.000 1.238 46 W HN 0.521 nan 8.180 nan 0.000 0.440 47 L N 9.008 130.541 121.223 0.517 0.000 2.360 47 L HA 0.528 3.976 4.340 -1.488 0.000 0.271 47 L C -1.429 175.353 176.870 -0.148 0.000 1.057 47 L CA -2.238 52.739 54.840 0.229 0.000 0.803 47 L CB 1.483 43.691 42.059 0.249 0.000 1.207 47 L HN 0.282 nan 8.230 nan 0.000 0.445 48 P HA 0.172 nan 4.420 nan 0.000 0.272 48 P C -2.663 174.334 177.300 -0.505 0.000 1.240 48 P CA -1.740 60.554 63.100 -1.344 0.000 0.791 48 P CB -0.366 30.114 31.700 -2.034 0.000 0.978 49 P HA -0.005 nan 4.420 nan 0.000 0.258 49 P C -1.582 175.750 177.300 0.053 0.000 1.172 49 P CA -0.457 62.540 63.100 -0.172 0.000 0.762 49 P CB -0.536 30.959 31.700 -0.341 0.000 0.764 50 P HA 0.002 nan 4.420 nan 0.000 0.245 50 P C -0.238 177.269 177.300 0.345 0.000 1.206 50 P CA 0.549 63.885 63.100 0.393 0.000 0.781 50 P CB 0.567 32.449 31.700 0.304 0.000 0.994 51 S N 0.699 116.537 115.700 0.230 0.000 2.632 51 S HA 0.263 3.840 4.470 -1.488 0.000 0.271 51 S C 0.265 174.925 174.600 0.101 0.000 1.260 51 S CA -0.436 57.863 58.200 0.165 0.000 1.010 51 S CB 0.651 63.880 63.200 0.048 0.000 0.965 51 S HN -0.093 nan 8.310 nan 0.000 0.534 52 K N 1.701 122.169 120.400 0.113 0.000 2.436 52 K HA 0.321 3.749 4.320 -1.488 0.000 0.282 52 K C 0.369 177.007 176.600 0.063 0.000 1.044 52 K CA 0.172 56.517 56.287 0.097 0.000 1.028 52 K CB -0.353 32.246 32.500 0.165 0.000 0.919 52 K HN 0.672 nan 8.250 nan 0.000 0.474 53 G N 3.326 112.135 108.800 0.015 0.000 2.521 53 G HA2 0.216 3.283 3.960 -1.488 0.000 0.323 53 G HA3 0.216 3.283 3.960 -1.488 0.000 0.323 53 G C 0.691 175.594 174.900 0.005 0.000 1.211 53 G CA -0.606 44.499 45.100 0.008 0.000 0.979 53 G HN 0.827 nan 8.290 nan 0.000 0.490 54 M N 0.658 120.260 119.600 0.004 0.000 2.106 54 M HA -0.142 3.445 4.480 -1.488 0.000 0.259 54 M C 2.070 178.319 176.300 -0.085 0.000 1.068 54 M CA 2.414 57.672 55.300 -0.069 0.000 1.100 54 M CB -0.149 32.439 32.600 -0.020 0.000 1.351 54 M HN 0.500 nan 8.290 nan 0.000 0.404 55 S N -0.371 115.316 115.700 -0.022 0.000 2.671 55 S HA 0.357 3.934 4.470 -1.488 0.000 0.220 55 S C 1.268 175.881 174.600 0.022 0.000 0.951 55 S CA 0.006 58.217 58.200 0.017 0.000 0.932 55 S CB -0.900 62.340 63.200 0.066 0.000 0.777 55 S HN 0.870 nan 8.310 nan 0.000 0.508 56 G N 2.267 111.034 108.800 -0.054 0.000 2.685 56 G HA2 -0.360 2.707 3.960 -1.488 0.000 0.329 56 G HA3 -0.360 2.707 3.960 -1.488 0.000 0.329 56 G C 1.046 175.848 174.900 -0.164 0.000 1.271 56 G CA 0.247 45.291 45.100 -0.095 0.000 1.003 56 G HN 1.140 nan 8.290 nan 0.000 0.549 57 G N -1.384 107.269 108.800 -0.244 0.000 2.535 57 G HA2 0.123 3.190 3.960 -1.488 0.000 0.218 57 G HA3 0.123 3.190 3.960 -1.488 0.000 0.218 57 G C 1.338 175.927 174.900 -0.519 0.000 1.122 57 G CA 1.693 46.548 45.100 -0.408 0.000 0.769 57 G HN 0.625 nan 8.290 nan 0.000 0.549 58 Y N 0.324 120.499 120.300 -0.209 0.000 2.478 58 Y HA 0.333 3.990 4.550 -1.488 0.000 0.261 58 Y C 1.827 177.572 175.900 -0.258 0.000 1.127 58 Y CA -0.583 57.387 58.100 -0.216 0.000 1.288 58 Y CB 0.154 38.535 38.460 -0.133 0.000 1.084 58 Y HN 0.110 nan 8.280 nan 0.000 0.530 59 S N 0.532 116.149 115.700 -0.137 0.000 2.549 59 S HA 0.043 3.620 4.470 -1.488 0.000 0.283 59 S C 1.132 175.530 174.600 -0.338 0.000 1.320 59 S CA -0.297 57.807 58.200 -0.160 0.000 1.058 59 S CB 0.388 63.517 63.200 -0.119 0.000 0.882 59 S HN 0.229 nan 8.310 nan 0.000 0.498 60 M N 3.953 123.427 119.600 -0.211 0.000 2.495 60 M HA 0.201 3.788 4.480 -1.488 0.000 0.237 60 M C 1.653 177.953 176.300 0.000 0.000 1.131 60 M CA 0.902 56.087 55.300 -0.190 0.000 1.032 60 M CB -0.751 31.613 32.600 -0.394 0.000 1.513 60 M HN 1.095 nan 8.290 nan 0.000 0.488 61 G N -0.281 108.486 108.800 -0.055 0.000 2.195 61 G HA2 -0.310 2.757 3.960 -1.488 0.000 0.246 61 G HA3 -0.310 2.757 3.960 -1.488 0.000 0.246 61 G C 0.443 175.203 174.900 -0.234 0.000 0.984 61 G CA 0.027 45.050 45.100 -0.129 0.000 0.633 61 G HN 0.486 nan 8.290 nan 0.000 0.525 62 Y N 1.885 122.294 120.300 0.182 0.000 2.471 62 Y HA 0.294 3.952 4.550 -1.488 0.000 0.286 62 Y C 1.148 177.129 175.900 0.135 0.000 1.188 62 Y CA 0.526 58.756 58.100 0.217 0.000 1.286 62 Y CB 0.517 39.198 38.460 0.368 0.000 1.072 62 Y HN 0.413 nan 8.280 nan 0.000 0.517 63 D N -0.944 119.508 120.400 0.087 0.000 2.886 63 D HA 0.139 3.887 4.640 -1.488 0.000 0.355 63 D C -3.144 173.099 176.300 -0.095 0.000 1.274 63 D CA -2.067 51.859 54.000 -0.124 0.000 0.836 63 D CB 0.282 41.018 40.800 -0.106 0.000 1.109 63 D HN 0.042 nan 8.370 nan 0.000 0.488 64 P HA -0.074 nan 4.420 nan 0.000 0.264 64 P C -0.330 176.832 177.300 -0.229 0.000 1.193 64 P CA -0.126 62.795 63.100 -0.299 0.000 0.763 64 P CB 1.159 32.489 31.700 -0.616 0.000 0.810 65 Y N 3.192 123.338 120.300 -0.256 0.000 2.453 65 Y HA 0.257 3.914 4.550 -1.488 0.000 0.273 65 Y C 0.291 176.125 175.900 -0.111 0.000 1.130 65 Y CA 0.554 58.629 58.100 -0.042 0.000 1.271 65 Y CB 0.017 38.484 38.460 0.011 0.000 1.253 65 Y HN 0.194 nan 8.280 nan 0.000 0.512 66 D N 0.042 120.254 120.400 -0.312 0.000 2.472 66 D HA 0.111 3.858 4.640 -1.488 0.000 0.234 66 D C 0.115 176.343 176.300 -0.120 0.000 1.088 66 D CA -0.391 53.432 54.000 -0.296 0.000 0.882 66 D CB 0.176 40.899 40.800 -0.129 0.000 1.037 66 D HN 0.260 nan 8.370 nan 0.000 0.520 67 Y N 1.883 122.114 120.300 -0.115 0.000 2.256 67 Y HA -0.154 3.503 4.550 -1.488 0.000 0.288 67 Y C 1.544 177.374 175.900 -0.117 0.000 1.155 67 Y CA 1.089 59.001 58.100 -0.313 0.000 1.203 67 Y CB -0.223 37.811 38.460 -0.711 0.000 0.980 67 Y HN 0.416 nan 8.280 nan 0.000 0.530 68 F N -0.624 119.478 119.950 0.254 0.000 2.692 68 F HA 0.106 3.741 4.527 -1.488 0.000 0.303 68 F C 0.335 176.385 175.800 0.417 0.000 1.114 68 F CA -0.161 58.061 58.000 0.369 0.000 1.361 68 F CB 0.052 39.129 39.000 0.129 0.000 1.063 68 F HN -0.128 nan 8.300 nan 0.000 0.550 69 D N 0.912 121.590 120.400 0.463 0.000 2.460 69 D HA 0.233 3.980 4.640 -1.488 0.000 0.232 69 D C 0.197 176.736 176.300 0.398 0.000 1.079 69 D CA -0.091 54.213 54.000 0.507 0.000 0.864 69 D CB 0.591 41.635 40.800 0.408 0.000 1.048 69 D HN 0.182 nan 8.370 nan 0.000 0.523 70 L N 2.984 124.452 121.223 0.408 0.000 2.728 70 L HA 0.399 3.846 4.340 -1.488 0.000 0.235 70 L C 1.128 178.177 176.870 0.299 0.000 1.197 70 L CA -0.094 54.940 54.840 0.324 0.000 0.992 70 L CB -0.011 42.200 42.059 0.252 0.000 1.263 70 L HN 0.690 nan 8.230 nan 0.000 0.484 71 G N 1.519 110.478 108.800 0.266 0.000 2.327 71 G HA2 -0.171 2.896 3.960 -1.488 0.000 0.159 71 G HA3 -0.171 2.896 3.960 -1.488 0.000 0.159 71 G C 0.261 175.245 174.900 0.140 0.000 1.056 71 G CA 0.159 45.383 45.100 0.207 0.000 0.751 71 G HN 0.670 nan 8.290 nan 0.000 0.488 72 E N -1.412 118.848 120.200 0.100 0.000 2.702 72 E HA 0.329 3.786 4.350 -1.488 0.000 0.225 72 E C -0.368 176.111 176.600 -0.202 0.000 0.942 72 E CA -0.475 55.880 56.400 -0.075 0.000 1.210 72 E CB 0.576 30.169 29.700 -0.178 0.000 1.143 72 E HN 0.401 nan 8.360 nan 0.000 0.544 73 Y N 0.614 121.006 120.300 0.152 0.000 2.429 73 Y HA 0.374 4.031 4.550 -1.488 0.000 0.342 73 Y C -0.847 175.157 175.900 0.174 0.000 1.004 73 Y CA -1.530 56.663 58.100 0.155 0.000 1.075 73 Y CB 1.171 39.714 38.460 0.140 0.000 1.214 73 Y HN 0.056 nan 8.280 nan 0.000 0.455 74 Y N 5.406 125.836 120.300 0.217 0.000 2.486 74 Y HA 0.376 4.033 4.550 -1.488 0.000 0.348 74 Y C -0.348 175.628 175.900 0.128 0.000 1.000 74 Y CA -0.491 57.687 58.100 0.130 0.000 1.253 74 Y CB -0.019 38.493 38.460 0.086 0.000 1.140 74 Y HN 0.659 nan 8.280 nan 0.000 0.526 75 Q N 3.817 123.388 119.800 -0.383 0.000 2.647 75 Q HA 0.335 3.783 4.340 -1.488 0.000 0.283 75 Q C -0.780 175.023 176.000 -0.329 0.000 0.943 75 Q CA -1.218 54.367 55.803 -0.363 0.000 0.813 75 Q CB 1.278 29.986 28.738 -0.050 0.000 1.477 75 Q HN 0.341 nan 8.270 nan 0.000 0.393 76 K N -0.066 120.134 120.400 -0.334 0.000 3.069 76 K HA -0.240 3.188 4.320 -1.488 0.000 0.267 76 K C 0.682 177.149 176.600 -0.222 0.000 1.082 76 K CA 1.394 57.519 56.287 -0.270 0.000 0.782 76 K CB -2.118 30.246 32.500 -0.227 0.000 1.230 76 K HN 1.565 nan 8.250 nan 0.000 0.488 77 G N -1.267 107.343 108.800 -0.316 0.000 2.162 77 G HA2 -0.342 2.725 3.960 -1.488 0.000 0.260 77 G HA3 -0.342 2.725 3.960 -1.488 0.000 0.260 77 G C 0.164 175.064 174.900 0.001 0.000 0.976 77 G CA 1.331 46.339 45.100 -0.153 0.000 0.655 77 G HN 0.852 nan 8.290 nan 0.000 0.533 78 T N -2.650 111.866 114.554 -0.062 0.000 2.840 78 T HA 0.539 3.996 4.350 -1.488 0.000 0.317 78 T C 0.964 175.765 174.700 0.169 0.000 1.401 78 T CA 0.413 62.575 62.100 0.104 0.000 1.028 78 T CB 1.722 70.575 68.868 -0.025 0.000 1.317 78 T HN 0.454 nan 8.240 nan 0.000 0.495 79 V N 1.330 121.368 119.914 0.206 0.000 2.490 79 V HA 0.275 3.502 4.120 -1.488 0.000 0.238 79 V C 1.145 177.309 176.094 0.117 0.000 1.056 79 V CA 0.810 63.225 62.300 0.192 0.000 1.075 79 V CB -0.299 31.617 31.823 0.155 0.000 0.746 79 V HN 0.779 nan 8.190 nan 0.000 0.479 80 E N 0.914 121.156 120.200 0.071 0.000 2.374 80 E HA 0.275 3.732 4.350 -1.488 0.000 0.260 80 E C 0.222 176.822 176.600 0.000 0.000 1.101 80 E CA 0.151 56.583 56.400 0.053 0.000 0.907 80 E CB 0.798 30.511 29.700 0.022 0.000 1.014 80 E HN 0.569 nan 8.360 nan 0.000 0.427 81 T N -1.451 113.105 114.554 0.003 0.000 2.793 81 T HA 0.107 3.564 4.350 -1.488 0.000 0.299 81 T C 1.157 175.667 174.700 -0.317 0.000 1.038 81 T CA -0.546 61.489 62.100 -0.108 0.000 0.948 81 T CB 0.861 69.727 68.868 -0.005 0.000 1.231 81 T HN 0.556 nan 8.240 nan 0.000 0.538 82 R N -0.789 119.349 120.500 -0.604 0.000 2.120 82 R HA -0.056 3.391 4.340 -1.488 0.000 0.234 82 R C 1.788 177.603 176.300 -0.808 0.000 1.123 82 R CA 1.429 57.057 56.100 -0.787 0.000 0.975 82 R CB -0.465 29.175 30.300 -1.099 0.000 0.866 82 R HN 0.685 nan 8.270 nan 0.000 0.446 83 F N -0.659 118.974 119.950 -0.530 0.000 2.416 83 F HA 0.326 3.960 4.527 -1.488 0.000 0.296 83 F C 1.415 176.720 175.800 -0.824 0.000 1.099 83 F CA 0.820 58.289 58.000 -0.886 0.000 1.427 83 F CB 0.002 37.946 39.000 -1.760 0.000 1.079 83 F HN 0.269 nan 8.300 nan 0.000 0.536 84 G N -0.723 107.897 108.800 -0.301 0.000 2.352 84 G HA2 0.297 3.364 3.960 -1.488 0.000 0.283 84 G HA3 0.297 3.364 3.960 -1.488 0.000 0.283 84 G C -1.025 174.034 174.900 0.265 0.000 1.308 84 G CA -0.544 44.579 45.100 0.038 0.000 0.892 84 G HN 0.281 nan 8.290 nan 0.000 0.504 85 S N -0.537 115.336 115.700 0.288 0.000 2.669 85 S HA 0.480 4.057 4.470 -1.488 0.000 0.270 85 S C 1.424 176.176 174.600 0.254 0.000 1.225 85 S CA 0.521 58.854 58.200 0.221 0.000 0.991 85 S CB 1.912 65.186 63.200 0.125 0.000 0.987 85 S HN 1.029 nan 8.310 nan 0.000 0.552 86 K N 0.410 120.908 120.400 0.164 0.000 2.057 86 K HA -0.154 3.273 4.320 -1.488 0.000 0.207 86 K C 1.497 178.111 176.600 0.024 0.000 1.049 86 K CA 1.739 58.090 56.287 0.107 0.000 0.931 86 K CB -0.363 32.206 32.500 0.116 0.000 0.714 86 K HN 0.668 nan 8.250 nan 0.000 0.440 87 E N 1.087 121.308 120.200 0.034 0.000 2.110 87 E HA -0.172 3.285 4.350 -1.488 0.000 0.193 87 E C 1.772 178.359 176.600 -0.022 0.000 0.988 87 E CA 1.556 57.956 56.400 -0.001 0.000 0.804 87 E CB -0.062 29.645 29.700 0.011 0.000 0.745 87 E HN 0.449 nan 8.360 nan 0.000 0.458 88 E N -0.158 120.063 120.200 0.036 0.000 2.150 88 E HA -0.127 3.330 4.350 -1.488 0.000 0.193 88 E C 1.903 178.444 176.600 -0.098 0.000 0.985 88 E CA 0.524 56.954 56.400 0.051 0.000 0.814 88 E CB -0.067 29.757 29.700 0.207 0.000 0.752 88 E HN 0.107 nan 8.360 nan 0.000 0.466 89 L N 0.514 121.570 121.223 -0.277 0.000 2.027 89 L HA -0.125 3.322 4.340 -1.488 0.000 0.206 89 L C 2.129 178.672 176.870 -0.545 0.000 1.074 89 L CA 1.374 55.737 54.840 -0.795 0.000 0.745 89 L CB -0.331 41.199 42.059 -0.882 0.000 0.898 89 L HN -0.063 nan 8.230 nan 0.000 0.433 90 V N 0.239 119.947 119.914 -0.343 0.000 2.343 90 V HA -0.287 2.941 4.120 -1.488 0.000 0.247 90 V C 2.810 178.739 176.094 -0.275 0.000 1.051 90 V CA 2.128 64.248 62.300 -0.300 0.000 1.036 90 V CB -0.810 30.909 31.823 -0.173 0.000 0.654 90 V HN 0.550 nan 8.190 nan 0.000 0.451 91 R N -0.195 120.181 120.500 -0.206 0.000 2.096 91 R HA -0.176 3.271 4.340 -1.488 0.000 0.235 91 R C 2.261 178.438 176.300 -0.205 0.000 1.127 91 R CA 1.747 57.748 56.100 -0.165 0.000 0.968 91 R CB -0.330 29.908 30.300 -0.103 0.000 0.861 91 R HN 0.462 nan 8.270 nan 0.000 0.440 92 L N 0.983 122.051 121.223 -0.258 0.000 2.017 92 L HA -0.096 3.351 4.340 -1.488 0.000 0.208 92 L C 1.951 178.611 176.870 -0.351 0.000 1.073 92 L CA 1.703 56.376 54.840 -0.277 0.000 0.745 92 L CB -0.424 41.452 42.059 -0.305 0.000 0.894 92 L HN 0.237 nan 8.230 nan 0.000 0.432 93 I N -0.532 119.742 120.570 -0.492 0.000 2.163 93 I HA -0.335 2.942 4.170 -1.488 0.000 0.243 93 I C 2.558 178.292 176.117 -0.639 0.000 1.085 93 I CA 1.595 62.507 61.300 -0.647 0.000 1.347 93 I CB -0.445 37.065 38.000 -0.817 0.000 1.044 93 I HN 0.435 nan 8.210 nan 0.000 0.408 94 Q N -0.121 119.420 119.800 -0.431 0.000 2.167 94 Q HA -0.143 3.304 4.340 -1.488 0.000 0.202 94 Q C 2.179 178.088 176.000 -0.152 0.000 0.970 94 Q CA 1.792 57.432 55.803 -0.272 0.000 0.855 94 Q CB -0.229 28.408 28.738 -0.169 0.000 0.911 94 Q HN 0.502 nan 8.270 nan 0.000 0.438 95 T N 0.944 115.412 114.554 -0.145 0.000 2.821 95 T HA -0.089 3.368 4.350 -1.488 0.000 0.267 95 T C 1.962 176.691 174.700 0.047 0.000 1.046 95 T CA 1.081 63.160 62.100 -0.035 0.000 1.139 95 T CB -0.199 68.637 68.868 -0.054 0.000 0.871 95 T HN 0.379 nan 8.240 nan 0.000 0.454 96 A N 1.247 124.029 122.820 -0.064 0.000 1.902 96 A HA -0.183 3.244 4.320 -1.488 0.000 0.217 96 A C 1.939 179.598 177.584 0.127 0.000 1.181 96 A CA 1.652 53.694 52.037 0.008 0.000 0.623 96 A CB -0.992 17.955 19.000 -0.088 0.000 0.818 96 A HN 0.687 nan 8.150 nan 0.000 0.443 97 H N -0.895 118.145 119.070 -0.050 0.000 2.421 97 H HA -0.033 3.630 4.556 -1.488 0.000 0.298 97 H C 2.478 177.763 175.328 -0.072 0.000 1.087 97 H CA 0.549 56.560 56.048 -0.062 0.000 1.330 97 H CB 0.028 29.734 29.762 -0.093 0.000 1.388 97 H HN 0.580 nan 8.280 nan 0.000 0.526 98 A N 0.663 123.506 122.820 0.038 0.000 1.978 98 A HA -0.200 3.228 4.320 -1.488 0.000 0.220 98 A C 1.319 178.719 177.584 -0.306 0.000 1.170 98 A CA 1.321 53.270 52.037 -0.147 0.000 0.636 98 A CB -0.633 18.243 19.000 -0.206 0.000 0.810 98 A HN 0.441 nan 8.150 nan 0.000 0.448 99 Y N -0.756 119.456 120.300 -0.147 0.000 2.461 99 Y HA 0.360 4.017 4.550 -1.488 0.000 0.277 99 Y C 1.729 177.560 175.900 -0.114 0.000 1.182 99 Y CA 0.190 58.126 58.100 -0.274 0.000 1.276 99 Y CB -0.051 38.256 38.460 -0.255 0.000 1.087 99 Y HN 0.433 nan 8.280 nan 0.000 0.519 100 G N 0.994 109.825 108.800 0.053 0.000 2.153 100 G HA2 -0.307 2.760 3.960 -1.488 0.000 0.252 100 G HA3 -0.307 2.760 3.960 -1.488 0.000 0.252 100 G C 0.019 174.983 174.900 0.107 0.000 0.994 100 G CA 0.080 45.218 45.100 0.063 0.000 0.698 100 G HN 0.354 nan 8.290 nan 0.000 0.521 101 I N 0.663 121.323 120.570 0.149 0.000 2.331 101 I HA 0.297 3.574 4.170 -1.488 0.000 0.292 101 I C 0.827 177.017 176.117 0.121 0.000 0.998 101 I CA -0.637 60.737 61.300 0.123 0.000 1.267 101 I CB 1.175 39.261 38.000 0.143 0.000 1.386 101 I HN -0.035 nan 8.210 nan 0.000 0.476 102 K N 4.630 125.058 120.400 0.047 0.000 2.126 102 K HA 0.575 4.002 4.320 -1.488 0.000 0.257 102 K C -0.881 175.729 176.600 0.018 0.000 1.007 102 K CA -0.586 55.727 56.287 0.042 0.000 0.928 102 K CB 1.625 34.095 32.500 -0.051 0.000 1.013 102 K HN 0.295 nan 8.250 nan 0.000 0.473 103 V N 3.061 122.987 119.914 0.020 0.000 2.540 103 V HA 0.394 3.621 4.120 -1.488 0.000 0.302 103 V C -0.316 175.833 176.094 0.093 0.000 1.035 103 V CA -0.846 61.453 62.300 -0.002 0.000 0.873 103 V CB 1.460 33.152 31.823 -0.219 0.000 0.992 103 V HN 0.578 nan 8.190 nan 0.000 0.428 104 I N 3.676 124.342 120.570 0.160 0.000 2.354 104 I HA 0.672 3.949 4.170 -1.488 0.000 0.292 104 I C 0.548 176.775 176.117 0.183 0.000 0.989 104 I CA -0.421 60.949 61.300 0.117 0.000 1.188 104 I CB 1.744 39.788 38.000 0.074 0.000 1.342 104 I HN 0.722 nan 8.210 nan 0.000 0.457 105 A N 4.879 127.592 122.820 -0.179 0.000 2.331 105 A HA 0.266 3.693 4.320 -1.488 0.000 0.283 105 A C -0.370 177.098 177.584 -0.194 0.000 1.142 105 A CA -0.434 51.260 52.037 -0.570 0.000 0.812 105 A CB 0.414 18.662 19.000 -1.254 0.000 1.074 105 A HN 0.686 nan 8.150 nan 0.000 0.497 106 D N 2.834 123.204 120.400 -0.050 0.000 2.411 106 D HA 0.312 4.059 4.640 -1.488 0.000 0.225 106 D C -0.712 175.594 176.300 0.011 0.000 1.156 106 D CA 0.112 54.173 54.000 0.102 0.000 0.874 106 D CB 0.886 41.868 40.800 0.303 0.000 1.034 106 D HN 0.137 nan 8.370 nan 0.000 0.502 107 V N 4.767 124.638 119.914 -0.073 0.000 2.368 107 V HA 0.144 3.371 4.120 -1.488 0.000 0.266 107 V C 0.463 176.653 176.094 0.160 0.000 1.045 107 V CA -0.671 61.624 62.300 -0.008 0.000 0.899 107 V CB 1.425 32.987 31.823 -0.436 0.000 1.006 107 V HN 0.277 nan 8.190 nan 0.000 0.470 108 V N 7.590 127.654 119.914 0.250 0.000 2.277 108 V HA 0.343 3.570 4.120 -1.488 0.000 0.269 108 V C 0.652 176.877 176.094 0.218 0.000 1.036 108 V CA -0.043 62.383 62.300 0.210 0.000 0.821 108 V CB 0.749 32.646 31.823 0.122 0.000 1.052 108 V HN 0.882 nan 8.190 nan 0.000 0.462 109 I N 0.612 121.296 120.570 0.189 0.000 4.102 109 I HA 0.396 3.673 4.170 -1.488 0.000 0.325 109 I C 1.292 177.491 176.117 0.137 0.000 1.471 109 I CA 0.040 61.433 61.300 0.154 0.000 1.133 109 I CB 0.204 38.287 38.000 0.139 0.000 1.184 109 I HN 0.459 nan 8.210 nan 0.000 0.451 110 N N 1.682 120.504 118.700 0.203 0.000 2.300 110 N HA -0.066 3.781 4.740 -1.488 0.000 0.179 110 N C 0.614 176.410 175.510 0.476 0.000 1.016 110 N CA 1.101 54.437 53.050 0.477 0.000 0.876 110 N CB 0.184 39.172 38.487 0.836 0.000 0.979 110 N HN 0.669 nan 8.380 nan 0.000 0.432 111 H N -2.634 116.684 119.070 0.413 0.000 2.977 111 H HA 0.565 4.228 4.556 -1.488 0.000 0.350 111 H C -1.035 174.474 175.328 0.301 0.000 1.238 111 H CA -1.067 55.227 56.048 0.409 0.000 1.124 111 H CB 1.042 31.090 29.762 0.477 0.000 1.866 111 H HN -0.070 nan 8.280 nan 0.000 0.550 112 R N 0.214 120.954 120.500 0.399 0.000 2.836 112 R HA 0.768 4.215 4.340 -1.488 0.000 0.269 112 R C -1.712 174.767 176.300 0.297 0.000 1.010 112 R CA -0.631 55.587 56.100 0.195 0.000 0.930 112 R CB 2.640 32.952 30.300 0.020 0.000 1.218 112 R HN 0.911 nan 8.270 nan 0.000 0.473 113 A N -0.150 122.844 122.820 0.290 0.000 2.594 113 A HA 0.626 4.053 4.320 -1.488 0.000 0.291 113 A C 0.148 177.959 177.584 0.379 0.000 1.105 113 A CA -0.193 52.023 52.037 0.299 0.000 0.694 113 A CB 1.501 20.460 19.000 -0.069 0.000 1.291 113 A HN 1.059 nan 8.150 nan 0.000 0.410 114 G N -0.747 108.127 108.800 0.124 0.000 2.159 114 G HA2 0.110 3.177 3.960 -1.488 0.000 0.256 114 G HA3 0.110 3.177 3.960 -1.488 0.000 0.256 114 G C 1.022 175.802 174.900 -0.199 0.000 0.977 114 G CA 0.626 45.667 45.100 -0.098 0.000 0.652 114 G HN 2.103 nan 8.290 nan 0.000 0.531 115 G N -0.463 108.121 108.800 -0.360 0.000 2.594 115 G HA2 0.450 3.517 3.960 -1.488 0.000 0.243 115 G HA3 0.450 3.517 3.960 -1.488 0.000 0.243 115 G C -0.094 174.711 174.900 -0.160 0.000 1.229 115 G CA 0.138 44.696 45.100 -0.903 0.000 0.843 115 G HN 0.252 nan 8.290 nan 0.000 0.578 116 D N -0.794 119.542 120.400 -0.106 0.000 2.383 116 D HA 0.188 3.935 4.640 -1.488 0.000 0.248 116 D C 0.174 176.558 176.300 0.140 0.000 1.170 116 D CA -0.268 53.804 54.000 0.120 0.000 0.977 116 D CB 1.867 42.695 40.800 0.047 0.000 1.120 116 D HN 0.070 nan 8.370 nan 0.000 0.481 117 L N 1.154 122.403 121.223 0.044 0.000 2.380 117 L HA 0.165 3.612 4.340 -1.488 0.000 0.273 117 L C 0.241 177.101 176.870 -0.017 0.000 1.138 117 L CA 0.523 55.237 54.840 -0.210 0.000 0.832 117 L CB 0.325 42.087 42.059 -0.495 0.000 1.124 117 L HN 0.452 nan 8.230 nan 0.000 0.454 118 E N 4.226 124.477 120.200 0.085 0.000 2.392 118 E HA 0.142 3.599 4.350 -1.488 0.000 0.279 118 E C -1.527 175.256 176.600 0.305 0.000 0.964 118 E CA -0.922 55.622 56.400 0.241 0.000 0.777 118 E CB 0.614 30.445 29.700 0.218 0.000 1.249 118 E HN 0.613 nan 8.360 nan 0.000 0.449 119 W N 3.254 124.619 121.300 0.108 0.000 2.251 119 W HA 0.195 3.962 4.660 -1.488 0.000 0.327 119 W C -1.029 175.321 176.519 -0.281 0.000 1.361 119 W CA 0.175 57.376 57.345 -0.240 0.000 1.234 119 W CB 0.861 30.142 29.460 -0.299 0.000 1.212 119 W HN 0.763 nan 8.180 nan 0.000 0.557 120 N N 7.707 125.705 118.700 -1.171 0.000 2.564 120 N HA 0.178 4.025 4.740 -1.488 0.000 0.248 120 N C -1.404 173.382 175.510 -1.207 0.000 0.986 120 N CA -1.594 50.863 53.050 -0.989 0.000 0.921 120 N CB 1.628 39.824 38.487 -0.484 0.000 1.136 120 N HN 0.130 nan 8.380 nan 0.000 0.509 121 P HA -0.120 nan 4.420 nan 0.000 0.222 121 P C 0.574 177.562 177.300 -0.520 0.000 1.147 121 P CA 0.967 63.667 63.100 -0.667 0.000 0.790 121 P CB 0.067 31.412 31.700 -0.591 0.000 0.780 122 F N -0.589 119.193 119.950 -0.280 0.000 2.367 122 F HA -0.028 3.606 4.527 -1.488 0.000 0.298 122 F C 2.371 178.091 175.800 -0.132 0.000 1.094 122 F CA 0.791 58.722 58.000 -0.114 0.000 1.409 122 F CB -1.045 37.953 39.000 -0.003 0.000 1.064 122 F HN -0.251 nan 8.300 nan 0.000 0.528 123 V N -1.221 118.637 119.914 -0.093 0.000 3.263 123 V HA 0.298 3.525 4.120 -1.488 0.000 0.248 123 V C 1.696 177.635 176.094 -0.258 0.000 1.145 123 V CA 0.809 63.024 62.300 -0.142 0.000 1.107 123 V CB -0.461 31.259 31.823 -0.171 0.000 0.797 123 V HN 0.415 nan 8.190 nan 0.000 0.467 124 G N 1.336 109.853 108.800 -0.471 0.000 2.182 124 G HA2 -0.210 2.857 3.960 -1.488 0.000 0.248 124 G HA3 -0.210 2.857 3.960 -1.488 0.000 0.248 124 G C -0.282 174.211 174.900 -0.678 0.000 1.042 124 G CA 0.648 45.493 45.100 -0.426 0.000 0.775 124 G HN 0.594 nan 8.290 nan 0.000 0.501 125 D N -2.156 117.486 120.400 -1.263 0.000 2.738 125 D HA 0.455 4.202 4.640 -1.488 0.000 0.308 125 D C -0.753 174.941 176.300 -1.011 0.000 1.311 125 D CA -0.674 52.755 54.000 -0.952 0.000 0.799 125 D CB 0.209 40.810 40.800 -0.332 0.000 1.332 125 D HN 0.014 nan 8.370 nan 0.000 0.441 126 Y N 0.435 120.528 120.300 -0.344 0.000 2.319 126 Y HA 0.458 4.115 4.550 -1.488 0.000 0.328 126 Y C 1.014 176.705 175.900 -0.349 0.000 1.133 126 Y CA 0.110 58.042 58.100 -0.279 0.000 1.265 126 Y CB 1.368 39.718 38.460 -0.182 0.000 1.218 126 Y HN 0.209 nan 8.280 nan 0.000 0.508 127 T N -2.037 112.415 114.554 -0.170 0.000 2.906 127 T HA 0.322 3.779 4.350 -1.488 0.000 0.295 127 T C -0.874 173.716 174.700 -0.183 0.000 1.075 127 T CA -1.127 60.862 62.100 -0.185 0.000 1.005 127 T CB 0.868 69.699 68.868 -0.061 0.000 1.136 127 T HN 0.583 nan 8.240 nan 0.000 0.498 128 W N 2.151 123.443 121.300 -0.013 0.000 1.564 128 W HA 0.314 4.081 4.660 -1.488 0.000 0.448 128 W C 1.316 177.762 176.519 -0.122 0.000 0.601 128 W CA -0.574 56.734 57.345 -0.062 0.000 2.326 128 W CB -0.285 29.149 29.460 -0.043 0.000 1.355 128 W HN 0.953 nan 8.180 nan 0.000 0.382 129 T N -4.307 110.302 114.554 0.092 0.000 3.085 129 T HA -0.009 3.448 4.350 -1.488 0.000 0.264 129 T C 0.097 174.971 174.700 0.289 0.000 1.019 129 T CA -0.340 61.843 62.100 0.138 0.000 0.910 129 T CB 0.051 69.021 68.868 0.170 0.000 1.059 129 T HN -0.037 nan 8.240 nan 0.000 0.542 130 D N 1.105 121.545 120.400 0.067 0.000 2.422 130 D HA 0.222 3.969 4.640 -1.488 0.000 0.227 130 D C -0.678 175.571 176.300 -0.085 0.000 1.190 130 D CA -1.184 52.864 54.000 0.081 0.000 0.905 130 D CB -0.218 40.625 40.800 0.073 0.000 1.034 130 D HN 0.264 nan 8.370 nan 0.000 0.507 131 F N 1.476 121.503 119.950 0.128 0.000 2.750 131 F HA 0.087 3.722 4.527 -1.488 0.000 0.297 131 F C 2.231 178.025 175.800 -0.010 0.000 1.138 131 F CA -0.306 57.723 58.000 0.049 0.000 1.346 131 F CB 0.057 39.025 39.000 -0.054 0.000 0.965 131 F HN 0.324 nan 8.300 nan 0.000 0.514 132 S N -0.828 114.952 115.700 0.133 0.000 2.474 132 S HA -0.096 3.481 4.470 -1.488 0.000 0.235 132 S C 1.601 176.234 174.600 0.055 0.000 0.997 132 S CA 0.789 59.037 58.200 0.080 0.000 0.949 132 S CB -0.116 63.124 63.200 0.066 0.000 0.766 132 S HN 0.122 nan 8.310 nan 0.000 0.517 133 K N 2.296 122.741 120.400 0.076 0.000 2.397 133 K HA 0.280 3.707 4.320 -1.488 0.000 0.202 133 K C 0.343 176.991 176.600 0.081 0.000 1.022 133 K CA -0.089 56.243 56.287 0.075 0.000 1.141 133 K CB 0.082 32.636 32.500 0.090 0.000 0.857 133 K HN 0.552 nan 8.250 nan 0.000 0.514 134 V N -0.556 119.359 119.914 0.002 0.000 2.644 134 V HA 0.033 3.260 4.120 -1.488 0.000 0.305 134 V C 1.630 177.656 176.094 -0.113 0.000 1.053 134 V CA 0.195 62.430 62.300 -0.109 0.000 1.186 134 V CB 0.425 32.071 31.823 -0.295 0.000 0.895 134 V HN 0.202 nan 8.190 nan 0.000 0.490 135 A N 3.667 126.423 122.820 -0.107 0.000 2.019 135 A HA -0.099 3.328 4.320 -1.488 0.000 0.219 135 A C 2.351 179.561 177.584 -0.624 0.000 1.164 135 A CA 2.015 53.904 52.037 -0.247 0.000 0.644 135 A CB -0.781 18.137 19.000 -0.136 0.000 0.805 135 A HN 1.557 nan 8.150 nan 0.000 0.449 136 S N -1.611 113.670 115.700 -0.698 0.000 2.453 136 S HA 0.264 3.841 4.470 -1.488 0.000 0.231 136 S C 1.640 176.026 174.600 -0.355 0.000 1.005 136 S CA 1.255 59.031 58.200 -0.706 0.000 0.949 136 S CB -0.670 62.363 63.200 -0.278 0.000 0.774 136 S HN 1.949 nan 8.310 nan 0.000 0.510 137 G N 0.880 109.510 108.800 -0.283 0.000 2.155 137 G HA2 -0.269 2.798 3.960 -1.488 0.000 0.257 137 G HA3 -0.269 2.798 3.960 -1.488 0.000 0.257 137 G C -0.112 174.609 174.900 -0.299 0.000 0.983 137 G CA 0.544 45.522 45.100 -0.203 0.000 0.676 137 G HN 0.634 nan 8.290 nan 0.000 0.528 138 K N -1.136 118.981 120.400 -0.472 0.000 2.221 138 K HA 0.516 3.943 4.320 -1.488 0.000 0.258 138 K C 0.229 176.213 176.600 -1.027 0.000 0.944 138 K CA -1.199 54.514 56.287 -0.957 0.000 0.823 138 K CB 1.655 33.365 32.500 -1.316 0.000 1.113 138 K HN 0.514 nan 8.250 nan 0.000 0.431 139 Y N 1.214 120.209 120.300 -2.176 0.000 3.057 139 Y HA -0.271 3.386 4.550 -1.488 0.000 0.192 139 Y C -0.322 175.237 175.900 -0.569 0.000 1.448 139 Y CA 0.499 57.613 58.100 -1.644 0.000 1.065 139 Y CB -2.502 35.536 38.460 -0.704 0.000 1.369 139 Y HN 0.789 nan 8.280 nan 0.000 0.460 140 T N 0.119 114.553 114.554 -0.199 0.000 2.766 140 T HA 0.851 4.309 4.350 -1.488 0.000 0.295 140 T C 0.515 175.322 174.700 0.178 0.000 1.024 140 T CA 0.002 62.111 62.100 0.014 0.000 1.018 140 T CB 2.087 71.017 68.868 0.104 0.000 1.002 140 T HN 1.585 nan 8.240 nan 0.000 0.532 141 A N 1.029 123.940 122.820 0.152 0.000 2.586 141 A HA 0.746 4.173 4.320 -1.488 0.000 0.290 141 A C -0.740 176.990 177.584 0.242 0.000 1.086 141 A CA -0.912 51.211 52.037 0.144 0.000 0.665 141 A CB 0.964 19.953 19.000 -0.018 0.000 1.279 141 A HN 1.258 nan 8.150 nan 0.000 0.423 142 N N -1.736 117.067 118.700 0.171 0.000 3.439 142 N HA 0.349 4.196 4.740 -1.488 0.000 0.313 142 N C 0.750 176.433 175.510 0.288 0.000 1.598 142 N CA -0.154 53.011 53.050 0.192 0.000 0.830 142 N CB 0.289 38.715 38.487 -0.102 0.000 1.849 142 N HN 0.893 nan 8.380 nan 0.000 0.598 143 Y N -0.510 119.999 120.300 0.349 0.000 2.298 143 Y HA 0.005 3.662 4.550 -1.488 0.000 0.287 143 Y C 1.774 177.910 175.900 0.393 0.000 1.164 143 Y CA 0.749 59.089 58.100 0.400 0.000 1.229 143 Y CB -0.678 37.935 38.460 0.256 0.000 0.977 143 Y HN 0.374 nan 8.280 nan 0.000 0.538 144 L N 0.631 121.817 121.223 -0.062 0.000 2.362 144 L HA -0.129 3.318 4.340 -1.488 0.000 0.219 144 L C 1.191 178.054 176.870 -0.011 0.000 1.134 144 L CA 1.117 55.993 54.840 0.059 0.000 0.807 144 L CB -0.365 41.614 42.059 -0.133 0.000 0.927 144 L HN 0.315 nan 8.230 nan 0.000 0.447 145 D N -0.861 119.470 120.400 -0.114 0.000 2.349 145 D HA 0.139 3.886 4.640 -1.488 0.000 0.214 145 D C 0.088 175.931 176.300 -0.761 0.000 1.063 145 D CA 0.430 54.185 54.000 -0.408 0.000 0.847 145 D CB 0.425 40.904 40.800 -0.534 0.000 0.933 145 D HN 0.149 nan 8.370 nan 0.000 0.513 146 F N -0.706 119.248 119.950 0.007 0.000 2.664 146 F HA 0.363 3.997 4.527 -1.488 0.000 0.329 146 F C 0.353 176.088 175.800 -0.109 0.000 1.090 146 F CA -1.113 56.849 58.000 -0.063 0.000 0.978 146 F CB 0.982 40.050 39.000 0.114 0.000 1.378 146 F HN -0.259 nan 8.300 nan 0.000 0.495 147 H N 0.904 120.180 119.070 0.344 0.000 2.467 147 H HA 0.357 4.020 4.556 -1.488 0.000 0.331 147 H C -2.335 173.100 175.328 0.179 0.000 1.120 147 H CA -1.635 54.520 56.048 0.178 0.000 1.270 147 H CB 0.955 30.784 29.762 0.111 0.000 1.466 147 H HN 0.208 nan 8.280 nan 0.000 0.504 148 P HA 0.147 nan 4.420 nan 0.000 0.282 148 P C -0.991 176.280 177.300 -0.049 0.000 1.259 148 P CA -0.543 62.641 63.100 0.140 0.000 0.826 148 P CB 1.901 33.658 31.700 0.095 0.000 1.064 149 N N -0.693 117.841 118.700 -0.277 0.000 3.418 149 N HA 0.103 3.951 4.740 -1.488 0.000 0.316 149 N C 0.815 175.787 175.510 -0.897 0.000 1.601 149 N CA -0.675 51.731 53.050 -1.073 0.000 0.805 149 N CB -0.100 38.084 38.487 -0.505 0.000 1.873 149 N HN 0.334 nan 8.380 nan 0.000 0.615 150 E N 0.009 119.719 120.200 -0.817 0.000 2.338 150 E HA -0.057 3.400 4.350 -1.488 0.000 0.197 150 E C 0.981 177.547 176.600 -0.057 0.000 1.007 150 E CA 0.898 57.193 56.400 -0.175 0.000 0.849 150 E CB -0.255 29.510 29.700 0.107 0.000 0.774 150 E HN 0.643 nan 8.360 nan 0.000 0.506 151 L N -0.003 121.187 121.223 -0.056 0.000 2.102 151 L HA 0.054 3.501 4.340 -1.488 0.000 0.202 151 L C 1.332 178.192 176.870 -0.016 0.000 1.076 151 L CA 1.292 56.086 54.840 -0.078 0.000 0.761 151 L CB -0.338 41.611 42.059 -0.183 0.000 0.921 151 L HN 0.318 nan 8.230 nan 0.000 0.444 152 H N -4.891 114.161 119.070 -0.030 0.000 3.003 152 H HA 0.118 3.781 4.556 -1.488 0.000 0.327 152 H C 0.412 175.745 175.328 0.008 0.000 1.353 152 H CA -0.604 55.432 56.048 -0.019 0.000 1.142 152 H CB 0.854 30.593 29.762 -0.039 0.000 1.864 152 H HN 0.050 nan 8.280 nan 0.000 0.529 153 C N -0.014 119.313 119.300 0.044 0.000 2.468 153 C HA 0.407 3.974 4.460 -1.488 0.000 0.277 153 C C 0.904 175.823 174.990 -0.120 0.000 1.400 153 C CA 0.457 59.469 59.018 -0.009 0.000 1.770 153 C CB -1.745 26.003 27.740 0.012 0.000 1.905 153 C HN 0.760 nan 8.230 nan 0.000 0.519 154 C N -0.334 118.729 119.300 -0.395 0.000 3.259 154 C HA 0.767 4.334 4.460 -1.488 0.000 0.344 154 C C -1.046 173.445 174.990 -0.832 0.000 1.401 154 C CA -0.213 58.440 59.018 -0.608 0.000 1.219 154 C CB 1.021 28.636 27.740 -0.209 0.000 1.521 154 C HN 0.646 nan 8.230 nan 0.000 0.455 155 D N 0.108 120.113 120.400 -0.660 0.000 2.658 155 D HA 0.406 4.153 4.640 -1.488 0.000 0.243 155 D C 0.743 177.042 176.300 -0.001 0.000 1.159 155 D CA -0.251 53.612 54.000 -0.229 0.000 1.084 155 D CB -0.124 40.699 40.800 0.039 0.000 1.227 155 D HN 0.556 nan 8.370 nan 0.000 0.636 156 E N -0.938 119.335 120.200 0.121 0.000 2.171 156 E HA 0.232 3.689 4.350 -1.488 0.000 0.197 156 E C 0.703 177.340 176.600 0.061 0.000 0.997 156 E CA 1.756 58.211 56.400 0.092 0.000 0.810 156 E CB -0.289 29.463 29.700 0.087 0.000 0.738 156 E HN 0.582 nan 8.360 nan 0.000 0.467 157 G N -1.549 107.318 108.800 0.112 0.000 2.387 157 G HA2 0.421 3.488 3.960 -1.488 0.000 0.294 157 G HA3 0.421 3.488 3.960 -1.488 0.000 0.294 157 G C -0.917 174.192 174.900 0.349 0.000 1.509 157 G CA -0.377 44.828 45.100 0.174 0.000 0.806 157 G HN 0.055 nan 8.290 nan 0.000 0.546 158 T N -2.182 112.606 114.554 0.390 0.000 2.940 158 T HA 0.767 4.225 4.350 -1.488 0.000 0.288 158 T C -1.322 173.656 174.700 0.463 0.000 1.045 158 T CA -0.824 61.543 62.100 0.445 0.000 1.018 158 T CB 2.288 71.319 68.868 0.272 0.000 1.151 158 T HN 1.114 nan 8.240 nan 0.000 0.529 159 F N 1.256 121.314 119.950 0.180 0.000 2.434 159 F HA 0.578 4.212 4.527 -1.488 0.000 0.355 159 F C 0.905 176.647 175.800 -0.096 0.000 1.115 159 F CA 0.401 58.328 58.000 -0.122 0.000 1.010 159 F CB 0.346 39.155 39.000 -0.319 0.000 1.234 159 F HN 1.297 nan 8.300 nan 0.000 0.439 160 G N 4.138 112.594 108.800 -0.574 0.000 2.614 160 G HA2 -0.268 2.799 3.960 -1.488 0.000 0.303 160 G HA3 -0.268 2.799 3.960 -1.488 0.000 0.303 160 G C 0.921 175.627 174.900 -0.324 0.000 1.270 160 G CA 0.089 44.847 45.100 -0.569 0.000 0.988 160 G HN 1.509 nan 8.290 nan 0.000 0.551 161 G N -0.946 107.596 108.800 -0.430 0.000 3.393 161 G HA2 0.498 3.565 3.960 -1.488 0.000 0.255 161 G HA3 0.498 3.565 3.960 -1.488 0.000 0.255 161 G C 0.193 175.032 174.900 -0.102 0.000 1.097 161 G CA -0.119 44.850 45.100 -0.220 0.000 0.780 161 G HN 0.392 nan 8.290 nan 0.000 0.540 162 F N 1.247 121.234 119.950 0.063 0.000 2.484 162 F HA 0.326 3.960 4.527 -1.488 0.000 0.360 162 F C -1.729 174.209 175.800 0.229 0.000 1.101 162 F CA -2.741 55.358 58.000 0.164 0.000 1.251 162 F CB 0.652 39.790 39.000 0.230 0.000 1.132 162 F HN -0.120 nan 8.300 nan 0.000 0.570 163 P HA -0.080 nan 4.420 nan 0.000 0.260 163 P C -0.850 176.743 177.300 0.487 0.000 1.172 163 P CA 0.340 63.542 63.100 0.170 0.000 0.760 163 P CB 0.319 31.770 31.700 -0.415 0.000 0.773 164 D N 3.377 124.111 120.400 0.557 0.000 2.347 164 D HA 0.209 3.956 4.640 -1.488 0.000 0.235 164 D C 0.046 176.661 176.300 0.523 0.000 1.149 164 D CA -0.319 54.049 54.000 0.613 0.000 0.850 164 D CB 0.045 41.201 40.800 0.595 0.000 1.061 164 D HN 0.203 nan 8.370 nan 0.000 0.487 165 I N 3.165 123.954 120.570 0.364 0.000 2.683 165 I HA -0.050 3.228 4.170 -1.488 0.000 0.286 165 I C 0.457 176.359 176.117 -0.358 0.000 1.175 165 I CA -0.224 60.990 61.300 -0.143 0.000 1.429 165 I CB 0.622 38.466 38.000 -0.260 0.000 1.371 165 I HN 0.434 nan 8.210 nan 0.000 0.569 166 C N 7.654 126.667 119.300 -0.478 0.000 2.168 166 C HA 0.294 3.862 4.460 -1.488 0.000 0.333 166 C C 1.404 176.398 174.990 0.006 0.000 1.106 166 C CA -0.573 58.329 59.018 -0.194 0.000 1.574 166 C CB -1.463 26.181 27.740 -0.160 0.000 2.055 166 C HN 0.817 nan 8.230 nan 0.000 0.473 167 H N 1.470 120.735 119.070 0.324 0.000 2.545 167 H HA -0.034 3.630 4.556 -1.488 0.000 0.282 167 H C 1.308 176.921 175.328 0.476 0.000 1.020 167 H CA 1.357 57.587 56.048 0.304 0.000 1.243 167 H CB -0.144 29.683 29.762 0.109 0.000 1.377 167 H HN 0.818 nan 8.280 nan 0.000 0.581 168 H N 0.090 119.521 119.070 0.602 0.000 2.546 168 H HA 0.043 3.706 4.556 -1.488 0.000 0.277 168 H C 0.425 175.887 175.328 0.223 0.000 1.004 168 H CA 0.433 56.730 56.048 0.416 0.000 1.231 168 H CB 0.332 30.238 29.762 0.240 0.000 1.382 168 H HN -0.009 nan 8.280 nan 0.000 0.580 169 K N 1.349 121.918 120.400 0.280 0.000 2.339 169 K HA 0.014 3.441 4.320 -1.488 0.000 0.286 169 K C 0.815 177.501 176.600 0.145 0.000 1.050 169 K CA 0.122 56.514 56.287 0.175 0.000 0.956 169 K CB 0.866 33.447 32.500 0.135 0.000 0.990 169 K HN 0.460 nan 8.250 nan 0.000 0.475 170 E N 2.213 122.481 120.200 0.113 0.000 2.160 170 E HA -0.218 3.239 4.350 -1.488 0.000 0.195 170 E C 1.372 178.001 176.600 0.048 0.000 0.991 170 E CA 0.982 57.411 56.400 0.048 0.000 0.810 170 E CB 0.015 29.738 29.700 0.038 0.000 0.742 170 E HN 0.690 nan 8.360 nan 0.000 0.466 171 W N 2.317 123.584 121.300 -0.055 0.000 2.355 171 W HA -0.216 3.552 4.660 -1.488 0.000 0.309 171 W C 0.730 177.262 176.519 0.022 0.000 1.206 171 W CA 1.997 59.336 57.345 -0.009 0.000 1.284 171 W CB -0.118 29.384 29.460 0.070 0.000 1.145 171 W HN 0.055 nan 8.180 nan 0.000 0.502 172 D N -0.091 120.420 120.400 0.185 0.000 2.183 172 D HA -0.208 3.539 4.640 -1.488 0.000 0.203 172 D C 2.249 178.348 176.300 -0.335 0.000 0.969 172 D CA 1.405 55.382 54.000 -0.039 0.000 0.842 172 D CB -0.384 40.449 40.800 0.054 0.000 0.957 172 D HN 0.259 nan 8.370 nan 0.000 0.484 173 Q N -0.533 119.035 119.800 -0.387 0.000 2.050 173 Q HA -0.199 3.249 4.340 -1.488 0.000 0.202 173 Q C 1.858 177.198 176.000 -1.100 0.000 0.980 173 Q CA 1.080 56.292 55.803 -0.985 0.000 0.840 173 Q CB -0.246 28.090 28.738 -0.671 0.000 0.898 173 Q HN 0.440 nan 8.270 nan 0.000 0.424 174 Y N -0.382 119.413 120.300 -0.843 0.000 2.128 174 Y HA -0.274 3.383 4.550 -1.488 0.000 0.284 174 Y C 1.465 176.806 175.900 -0.931 0.000 1.154 174 Y CA 1.698 59.259 58.100 -0.900 0.000 1.149 174 Y CB -0.369 37.575 38.460 -0.861 0.000 0.976 174 Y HN 0.149 nan 8.280 nan 0.000 0.505 175 W N -0.282 120.635 121.300 -0.639 0.000 2.518 175 W HA -0.033 3.734 4.660 -1.488 0.000 0.273 175 W C 2.006 178.135 176.519 -0.650 0.000 1.247 175 W CA 0.631 57.542 57.345 -0.725 0.000 1.288 175 W CB 0.018 28.754 29.460 -1.206 0.000 1.107 175 W HN 0.070 nan 8.180 nan 0.000 0.586 176 L N -1.828 119.106 121.223 -0.482 0.000 2.168 176 L HA 0.005 3.452 4.340 -1.488 0.000 0.203 176 L C 1.772 178.468 176.870 -0.290 0.000 1.078 176 L CA 1.491 56.203 54.840 -0.213 0.000 0.780 176 L CB -0.386 41.736 42.059 0.105 0.000 0.939 176 L HN 0.282 nan 8.230 nan 0.000 0.451 177 W N -2.734 118.201 121.300 -0.608 0.000 1.637 177 W HA 0.221 3.988 4.660 -1.487 0.000 0.165 177 W C 0.820 176.871 176.519 -0.780 0.000 0.769 177 W CA -0.512 56.355 57.345 -0.796 0.000 0.842 177 W CB -0.132 28.724 29.460 -1.007 0.000 0.733 177 W HN -0.373 nan 8.180 nan 0.000 0.575 178 K N 3.158 122.505 120.400 -1.754 0.000 3.277 178 K HA 0.319 3.746 4.320 -1.488 0.000 0.280 178 K C -0.102 175.539 176.600 -1.599 0.000 1.182 178 K CA 0.802 55.882 56.287 -2.012 0.000 1.219 178 K CB -0.329 31.232 32.500 -1.564 0.000 1.373 178 K HN 0.230 nan 8.250 nan 0.000 0.392 179 S N -1.821 113.152 115.700 -1.211 0.000 2.645 179 S HA 0.168 3.745 4.470 -1.488 0.000 0.268 179 S C -0.313 174.187 174.600 -0.166 0.000 1.110 179 S CA -1.067 56.725 58.200 -0.680 0.000 0.823 179 S CB 0.424 62.773 63.200 -1.419 0.000 1.091 179 S HN 0.165 nan 8.310 nan 0.000 0.466 180 N N 0.642 119.331 118.700 -0.018 0.000 2.461 180 N HA 0.114 3.961 4.740 -1.488 0.000 0.188 180 N C 0.184 175.707 175.510 0.023 0.000 1.134 180 N CA 0.393 53.540 53.050 0.162 0.000 0.878 180 N CB -0.013 38.570 38.487 0.159 0.000 0.972 180 N HN 0.558 nan 8.380 nan 0.000 0.456 181 E N -0.105 119.969 120.200 -0.209 0.000 2.526 181 E HA 0.056 3.513 4.350 -1.488 0.000 0.208 181 E C 0.529 177.082 176.600 -0.078 0.000 0.997 181 E CA -0.036 56.263 56.400 -0.168 0.000 0.961 181 E CB 0.432 29.945 29.700 -0.313 0.000 1.030 181 E HN 0.219 nan 8.360 nan 0.000 0.483 182 S N -0.116 115.467 115.700 -0.196 0.000 2.608 182 S HA 0.037 3.614 4.470 -1.488 0.000 0.261 182 S C 1.168 175.880 174.600 0.187 0.000 1.314 182 S CA -0.518 57.638 58.200 -0.074 0.000 0.992 182 S CB 0.701 63.663 63.200 -0.396 0.000 0.935 182 S HN 0.158 nan 8.310 nan 0.000 0.564 183 Y N 1.490 121.748 120.300 -0.070 0.000 2.181 183 Y HA -0.012 3.645 4.550 -1.488 0.000 0.288 183 Y C 2.539 178.248 175.900 -0.318 0.000 1.146 183 Y CA 1.514 59.401 58.100 -0.356 0.000 1.164 183 Y CB -1.278 36.952 38.460 -0.383 0.000 0.982 183 Y HN 0.813 nan 8.280 nan 0.000 0.515 184 A N 0.581 122.996 122.820 -0.675 0.000 1.883 184 A HA -0.126 3.301 4.320 -1.488 0.000 0.217 184 A C 2.505 179.462 177.584 -1.044 0.000 1.186 184 A CA 2.219 53.587 52.037 -1.114 0.000 0.624 184 A CB -1.530 16.203 19.000 -2.111 0.000 0.822 184 A HN 0.589 nan 8.150 nan 0.000 0.444 185 A N -1.488 120.713 122.820 -1.030 0.000 1.902 185 A HA -0.132 3.295 4.320 -1.488 0.000 0.217 185 A C 2.176 179.640 177.584 -0.200 0.000 1.181 185 A CA 1.807 53.357 52.037 -0.811 0.000 0.623 185 A CB -0.821 18.056 19.000 -0.205 0.000 0.818 185 A HN 0.704 nan 8.150 nan 0.000 0.443 186 Y N 0.652 120.848 120.300 -0.174 0.000 2.145 186 Y HA -0.149 3.509 4.550 -1.488 0.000 0.286 186 Y C 1.993 177.872 175.900 -0.034 0.000 1.145 186 Y CA 1.532 59.625 58.100 -0.012 0.000 1.148 186 Y CB -0.723 37.790 38.460 0.089 0.000 0.981 186 Y HN 0.227 nan 8.280 nan 0.000 0.507 187 L N -0.229 120.882 121.223 -0.186 0.000 2.042 187 L HA -0.242 3.205 4.340 -1.488 0.000 0.210 187 L C 2.628 179.540 176.870 0.072 0.000 1.076 187 L CA 1.814 56.585 54.840 -0.115 0.000 0.749 187 L CB -0.569 41.360 42.059 -0.216 0.000 0.893 187 L HN 0.086 nan 8.230 nan 0.000 0.432 188 R N 0.755 121.271 120.500 0.027 0.000 2.092 188 R HA -0.141 3.307 4.340 -1.488 0.000 0.231 188 R C 2.516 178.854 176.300 0.063 0.000 1.119 188 R CA 1.848 57.988 56.100 0.067 0.000 0.970 188 R CB -0.758 29.582 30.300 0.066 0.000 0.864 188 R HN 0.465 nan 8.270 nan 0.000 0.440 189 S N 0.454 116.190 115.700 0.060 0.000 2.419 189 S HA -0.147 3.430 4.470 -1.488 0.000 0.233 189 S C 1.863 176.496 174.600 0.055 0.000 1.016 189 S CA 1.231 59.492 58.200 0.102 0.000 0.974 189 S CB -0.712 62.596 63.200 0.179 0.000 0.786 189 S HN 0.598 nan 8.310 nan 0.000 0.492 190 I N -3.016 117.543 120.570 -0.018 0.000 3.793 190 I HA 0.576 3.853 4.170 -1.488 0.000 0.315 190 I C 1.474 177.472 176.117 -0.198 0.000 1.275 190 I CA 0.276 61.511 61.300 -0.109 0.000 1.214 190 I CB -0.154 37.722 38.000 -0.205 0.000 1.018 190 I HN 0.422 nan 8.210 nan 0.000 0.439 191 G N 0.837 109.563 108.800 -0.122 0.000 2.260 191 G HA2 -0.185 2.883 3.960 -1.488 0.000 0.179 191 G HA3 -0.185 2.883 3.960 -1.488 0.000 0.179 191 G C -0.065 174.752 174.900 -0.139 0.000 1.002 191 G CA -0.617 44.419 45.100 -0.106 0.000 0.677 191 G HN 0.232 nan 8.290 nan 0.000 0.486 192 F N 2.649 122.486 119.950 -0.188 0.000 2.578 192 F HA 0.285 3.919 4.527 -1.489 0.000 0.376 192 F C 1.499 177.110 175.800 -0.314 0.000 1.085 192 F CA 0.737 58.563 58.000 -0.289 0.000 1.260 192 F CB 0.689 39.441 39.000 -0.412 0.000 1.095 192 F HN 0.065 nan 8.300 nan 0.000 0.573 193 D N 1.804 122.152 120.400 -0.087 0.000 2.269 193 D HA 0.110 3.857 4.640 -1.488 0.000 0.220 193 D C 1.118 177.214 176.300 -0.339 0.000 0.962 193 D CA 0.710 54.631 54.000 -0.131 0.000 0.884 193 D CB 0.241 41.017 40.800 -0.039 0.000 1.023 193 D HN 0.620 nan 8.370 nan 0.000 0.484 194 G N -0.429 108.116 108.800 -0.425 0.000 3.013 194 G HA2 0.507 3.574 3.960 -1.488 0.000 0.278 194 G HA3 0.507 3.574 3.960 -1.488 0.000 0.278 194 G C -1.801 172.603 174.900 -0.826 0.000 1.353 194 G CA -0.774 44.026 45.100 -0.500 0.000 1.043 194 G HN 0.048 nan 8.290 nan 0.000 0.523 195 W N -0.872 120.484 121.300 0.094 0.000 3.032 195 W HA 0.717 4.484 4.660 -1.488 0.000 0.335 195 W C -0.191 176.126 176.519 -0.337 0.000 1.154 195 W CA -0.990 56.172 57.345 -0.306 0.000 1.204 195 W CB 1.953 30.980 29.460 -0.723 0.000 1.416 195 W HN 0.358 nan 8.180 nan 0.000 0.521 196 R N 2.769 123.111 120.500 -0.263 0.000 2.422 196 R HA 0.385 3.832 4.340 -1.488 0.000 0.307 196 R C -1.872 174.266 176.300 -0.270 0.000 1.004 196 R CA -0.734 55.220 56.100 -0.244 0.000 0.882 196 R CB 0.386 30.444 30.300 -0.404 0.000 1.164 196 R HN 0.544 nan 8.270 nan 0.000 0.489 197 F N 2.460 122.397 119.950 -0.022 0.000 2.424 197 F HA 0.173 3.806 4.527 -1.489 0.000 0.356 197 F C 0.953 176.804 175.800 0.085 0.000 1.110 197 F CA -0.370 57.624 58.000 -0.011 0.000 1.161 197 F CB 0.907 39.864 39.000 -0.072 0.000 1.115 197 F HN 0.451 nan 8.300 nan 0.000 0.507 198 D N 2.305 122.907 120.400 0.337 0.000 2.350 198 D HA 0.044 3.791 4.640 -1.488 0.000 0.249 198 D C -0.172 176.345 176.300 0.362 0.000 1.119 198 D CA 0.059 54.285 54.000 0.376 0.000 0.886 198 D CB 0.262 41.333 40.800 0.452 0.000 1.195 198 D HN 0.445 nan 8.370 nan 0.000 0.437 199 Y N 2.840 123.211 120.300 0.119 0.000 2.981 199 Y HA -0.271 3.385 4.550 -1.489 0.000 0.204 199 Y C 0.838 176.657 175.900 -0.135 0.000 1.265 199 Y CA 0.696 58.810 58.100 0.022 0.000 0.941 199 Y CB -1.326 37.186 38.460 0.086 0.000 1.254 199 Y HN 0.344 nan 8.280 nan 0.000 0.469 200 V N -1.034 118.586 119.914 -0.489 0.000 3.078 200 V HA -0.167 3.060 4.120 -1.488 0.000 0.265 200 V C 1.911 177.377 176.094 -1.046 0.000 1.122 200 V CA 1.800 63.524 62.300 -0.960 0.000 1.141 200 V CB -0.324 30.852 31.823 -1.077 0.000 0.735 200 V HN 0.536 nan 8.190 nan 0.000 0.498 201 K N 1.314 121.065 120.400 -1.082 0.000 2.439 201 K HA 0.104 3.531 4.320 -1.488 0.000 0.197 201 K C 2.000 178.123 176.600 -0.796 0.000 1.041 201 K CA 0.948 56.629 56.287 -1.010 0.000 0.970 201 K CB -0.262 31.620 32.500 -1.030 0.000 0.773 201 K HN 0.635 nan 8.250 nan 0.000 0.479 202 G N 0.589 108.762 108.800 -1.044 0.000 2.880 202 G HA2 -0.036 3.031 3.960 -1.488 0.000 0.209 202 G HA3 -0.036 3.031 3.960 -1.488 0.000 0.209 202 G C 0.176 175.127 174.900 0.085 0.000 1.157 202 G CA 0.337 45.165 45.100 -0.454 0.000 0.779 202 G HN 0.318 nan 8.290 nan 0.000 0.539 203 Y N -3.276 116.965 120.300 -0.098 0.000 2.744 203 Y HA 0.682 4.340 4.550 -1.488 0.000 0.330 203 Y C 0.361 176.237 175.900 -0.040 0.000 1.263 203 Y CA -1.764 56.332 58.100 -0.008 0.000 1.065 203 Y CB 0.425 38.816 38.460 -0.115 0.000 1.306 203 Y HN 0.084 nan 8.280 nan 0.000 0.459 204 G N 0.097 108.969 108.800 0.120 0.000 2.441 204 G HA2 0.397 3.464 3.960 -1.488 0.000 0.243 204 G HA3 0.397 3.464 3.960 -1.488 0.000 0.243 204 G C 0.658 175.422 174.900 -0.227 0.000 1.281 204 G CA -0.221 44.889 45.100 0.017 0.000 0.854 204 G HN 1.267 nan 8.290 nan 0.000 0.560 205 A N 2.930 125.722 122.820 -0.047 0.000 2.019 205 A HA -0.067 3.360 4.320 -1.488 0.000 0.219 205 A C 1.955 179.339 177.584 -0.334 0.000 1.164 205 A CA 1.656 53.507 52.037 -0.310 0.000 0.644 205 A CB -0.610 18.064 19.000 -0.542 0.000 0.805 205 A HN 1.005 nan 8.150 nan 0.000 0.449 206 W N -0.049 121.163 121.300 -0.147 0.000 2.364 206 W HA -0.111 3.657 4.660 -1.488 0.000 0.281 206 W C 1.207 177.609 176.519 -0.194 0.000 1.219 206 W CA 1.269 58.532 57.345 -0.136 0.000 1.220 206 W CB -1.206 28.226 29.460 -0.046 0.000 1.127 206 W HN 0.124 nan 8.180 nan 0.000 0.556 207 V N 1.908 121.176 119.914 -1.077 0.000 2.295 207 V HA -0.309 2.918 4.120 -1.488 0.000 0.246 207 V C 2.634 178.149 176.094 -0.964 0.000 1.049 207 V CA 2.162 63.724 62.300 -1.230 0.000 1.024 207 V CB -1.158 29.922 31.823 -1.239 0.000 0.648 207 V HN 0.068 nan 8.190 nan 0.000 0.447 208 V N 0.043 119.486 119.914 -0.784 0.000 2.427 208 V HA -0.234 2.993 4.120 -1.488 0.000 0.248 208 V C 2.557 178.318 176.094 -0.554 0.000 1.051 208 V CA 2.268 64.028 62.300 -0.900 0.000 1.048 208 V CB -0.785 30.466 31.823 -0.952 0.000 0.666 208 V HN 0.517 nan 8.190 nan 0.000 0.456 209 R N 0.248 120.502 120.500 -0.411 0.000 2.081 209 R HA -0.229 3.219 4.340 -1.488 0.000 0.235 209 R C 2.070 178.314 176.300 -0.093 0.000 1.131 209 R CA 2.326 58.297 56.100 -0.214 0.000 0.960 209 R CB -0.396 29.825 30.300 -0.133 0.000 0.856 209 R HN 0.530 nan 8.270 nan 0.000 0.436 210 D N -0.506 119.836 120.400 -0.098 0.000 2.144 210 D HA -0.192 3.555 4.640 -1.488 0.000 0.200 210 D C 1.494 177.793 176.300 -0.002 0.000 0.978 210 D CA 0.973 55.025 54.000 0.086 0.000 0.833 210 D CB -0.233 40.752 40.800 0.308 0.000 0.961 210 D HN 0.369 nan 8.370 nan 0.000 0.470 211 W N 1.148 122.005 121.300 -0.737 0.000 2.335 211 W HA -0.153 3.615 4.660 -1.487 0.000 0.311 211 W C 1.591 178.087 176.519 -0.038 0.000 1.213 211 W CA 0.953 57.955 57.345 -0.573 0.000 1.274 211 W CB -0.697 28.307 29.460 -0.760 0.000 1.148 211 W HN 0.066 nan 8.180 nan 0.000 0.498 212 L N 0.366 121.749 121.223 0.267 0.000 2.141 212 L HA -0.201 3.246 4.340 -1.488 0.000 0.209 212 L C 2.091 179.090 176.870 0.216 0.000 1.094 212 L CA 1.466 56.478 54.840 0.287 0.000 0.763 212 L CB -1.065 41.076 42.059 0.136 0.000 0.908 212 L HN 0.006 nan 8.230 nan 0.000 0.437 213 N N -1.103 117.694 118.700 0.161 0.000 2.309 213 N HA -0.190 3.657 4.740 -1.488 0.000 0.182 213 N C 1.610 177.136 175.510 0.026 0.000 1.018 213 N CA 1.006 54.113 53.050 0.095 0.000 0.876 213 N CB -0.052 38.500 38.487 0.108 0.000 0.972 213 N HN 0.289 nan 8.380 nan 0.000 0.434 214 W N -0.821 120.396 121.300 -0.138 0.000 2.481 214 W HA 0.096 3.862 4.660 -1.489 0.000 0.293 214 W C 0.956 177.007 176.519 -0.780 0.000 1.201 214 W CA 0.379 57.429 57.345 -0.492 0.000 1.328 214 W CB -0.300 28.817 29.460 -0.572 0.000 1.112 214 W HN 0.129 nan 8.180 nan 0.000 0.546 215 W N -0.757 120.729 121.300 0.309 0.000 2.940 215 W HA 0.464 4.231 4.660 -1.489 0.000 0.297 215 W C 1.513 178.260 176.519 0.380 0.000 1.149 215 W CA 0.663 58.202 57.345 0.323 0.000 1.564 215 W CB -0.541 29.122 29.460 0.338 0.000 1.010 215 W HN 0.011 nan 8.180 nan 0.000 0.578 216 G N 1.207 110.305 108.800 0.496 0.000 2.641 216 G HA2 0.230 3.297 3.960 -1.488 0.000 0.254 216 G HA3 0.230 3.297 3.960 -1.488 0.000 0.254 216 G C 0.377 175.635 174.900 0.595 0.000 1.315 216 G CA 0.374 45.723 45.100 0.415 0.000 0.907 216 G HN 1.252 nan 8.290 nan 0.000 0.572 217 G N -2.850 106.194 108.800 0.407 0.000 2.690 217 G HA2 0.217 3.284 3.960 -1.488 0.000 0.686 217 G HA3 0.217 3.284 3.960 -1.488 0.000 0.686 217 G C -0.132 174.993 174.900 0.374 0.000 1.277 217 G CA 0.498 45.819 45.100 0.368 0.000 0.799 217 G HN 2.195 nan 8.290 nan 0.000 0.613 218 W N 1.483 122.838 121.300 0.092 0.000 2.231 218 W HA 0.509 4.275 4.660 -1.490 0.000 0.341 218 W C 0.436 177.024 176.519 0.116 0.000 1.298 218 W CA 1.328 58.715 57.345 0.070 0.000 1.266 218 W CB 0.530 29.990 29.460 0.001 0.000 1.172 218 W HN 1.497 nan 8.180 nan 0.000 0.568 219 A N 5.271 127.795 122.820 -0.493 0.000 2.574 219 A HA 0.676 4.103 4.320 -1.488 0.000 0.297 219 A C -2.015 175.072 177.584 -0.828 0.000 1.062 219 A CA -0.690 51.143 52.037 -0.340 0.000 0.686 219 A CB 1.785 20.895 19.000 0.183 0.000 1.285 219 A HN 0.914 nan 8.150 nan 0.000 0.403 220 V N 0.640 120.229 119.914 -0.543 0.000 2.971 220 V HA 0.895 4.122 4.120 -1.488 0.000 0.309 220 V C 0.092 176.104 176.094 -0.137 0.000 1.130 220 V CA 0.397 62.381 62.300 -0.526 0.000 0.964 220 V CB 2.282 33.587 31.823 -0.863 0.000 1.029 220 V HN 1.759 nan 8.190 nan 0.000 0.427 221 G N 2.610 111.370 108.800 -0.068 0.000 2.452 221 G HA2 0.538 3.605 3.960 -1.488 0.000 0.324 221 G HA3 0.538 3.605 3.960 -1.488 0.000 0.324 221 G C -0.970 173.873 174.900 -0.095 0.000 1.214 221 G CA -0.408 44.648 45.100 -0.072 0.000 0.947 221 G HN 0.763 nan 8.290 nan 0.000 0.478 222 E N 1.494 121.740 120.200 0.075 0.000 1.963 222 E HA 0.151 3.608 4.350 -1.488 0.000 0.274 222 E C -1.433 175.226 176.600 0.098 0.000 1.061 222 E CA -0.578 56.012 56.400 0.317 0.000 0.847 222 E CB 0.646 30.557 29.700 0.351 0.000 1.083 222 E HN 0.410 nan 8.360 nan 0.000 0.402 223 Y N 6.027 126.324 120.300 -0.004 0.000 2.587 223 Y HA 0.162 3.819 4.550 -1.488 0.000 0.328 223 Y C -0.993 174.955 175.900 0.080 0.000 0.980 223 Y CA -1.104 56.911 58.100 -0.142 0.000 1.272 223 Y CB 0.446 38.697 38.460 -0.350 0.000 1.094 223 Y HN 0.530 nan 8.280 nan 0.000 0.503 224 W N 7.853 129.043 121.300 -0.184 0.000 2.581 224 W HA 0.295 4.063 4.660 -1.487 0.000 0.359 224 W C -0.795 175.616 176.519 -0.180 0.000 1.167 224 W CA 0.274 57.332 57.345 -0.479 0.000 1.517 224 W CB 0.062 29.214 29.460 -0.514 0.000 1.519 224 W HN 0.617 nan 8.180 nan 0.000 0.431 225 D N 2.082 122.685 120.400 0.339 0.000 2.648 225 D HA 0.055 3.803 4.640 -1.488 0.000 0.244 225 D C 0.707 177.220 176.300 0.355 0.000 1.244 225 D CA -0.133 54.075 54.000 0.347 0.000 0.772 225 D CB 1.379 42.432 40.800 0.421 0.000 1.379 225 D HN 0.150 nan 8.370 nan 0.000 0.428 226 T N -1.263 113.448 114.554 0.261 0.000 3.040 226 T HA 0.127 3.584 4.350 -1.488 0.000 0.250 226 T C 0.777 175.581 174.700 0.173 0.000 1.058 226 T CA -0.270 61.975 62.100 0.242 0.000 0.988 226 T CB 0.017 68.968 68.868 0.137 0.000 0.993 226 T HN 0.212 nan 8.240 nan 0.000 0.519 227 N N 2.171 120.964 118.700 0.154 0.000 2.399 227 N HA 0.105 3.952 4.740 -1.488 0.000 0.259 227 N C 1.203 176.768 175.510 0.092 0.000 1.160 227 N CA -0.003 53.113 53.050 0.109 0.000 0.946 227 N CB 1.243 39.792 38.487 0.103 0.000 1.156 227 N HN 0.012 nan 8.380 nan 0.000 0.489 228 V N 3.213 123.174 119.914 0.079 0.000 2.392 228 V HA -0.214 3.013 4.120 -1.488 0.000 0.249 228 V C 1.674 177.784 176.094 0.026 0.000 1.059 228 V CA 1.518 63.852 62.300 0.058 0.000 1.051 228 V CB -0.279 31.580 31.823 0.060 0.000 0.658 228 V HN 0.620 nan 8.190 nan 0.000 0.455 229 D N 0.466 120.888 120.400 0.036 0.000 2.144 229 D HA -0.136 3.612 4.640 -1.488 0.000 0.199 229 D C 2.237 178.538 176.300 0.002 0.000 0.984 229 D CA 1.666 55.686 54.000 0.033 0.000 0.834 229 D CB -0.093 40.734 40.800 0.045 0.000 0.955 229 D HN 0.486 nan 8.370 nan 0.000 0.465 230 A N 0.644 123.456 122.820 -0.014 0.000 1.873 230 A HA -0.110 3.317 4.320 -1.488 0.000 0.215 230 A C 2.234 179.611 177.584 -0.345 0.000 1.186 230 A CA 0.812 52.796 52.037 -0.088 0.000 0.616 230 A CB -0.616 18.399 19.000 0.026 0.000 0.823 230 A HN 0.103 nan 8.150 nan 0.000 0.442 231 L N -0.397 120.639 121.223 -0.312 0.000 2.017 231 L HA -0.118 3.329 4.340 -1.488 0.000 0.208 231 L C 2.488 179.232 176.870 -0.212 0.000 1.073 231 L CA 1.434 56.053 54.840 -0.368 0.000 0.745 231 L CB -0.555 41.447 42.059 -0.096 0.000 0.894 231 L HN 0.358 nan 8.230 nan 0.000 0.432 232 L N -1.777 119.355 121.223 -0.153 0.000 2.141 232 L HA -0.174 3.273 4.340 -1.488 0.000 0.209 232 L C 2.503 179.252 176.870 -0.203 0.000 1.094 232 L CA 0.816 55.512 54.840 -0.240 0.000 0.763 232 L CB -0.390 41.603 42.059 -0.111 0.000 0.908 232 L HN 0.225 nan 8.230 nan 0.000 0.437 233 S N -0.954 114.718 115.700 -0.046 0.000 2.368 233 S HA -0.245 3.333 4.470 -1.488 0.000 0.225 233 S C 1.503 176.089 174.600 -0.022 0.000 1.030 233 S CA 1.473 59.693 58.200 0.034 0.000 0.999 233 S CB -0.402 62.823 63.200 0.041 0.000 0.844 233 S HN 0.566 nan 8.310 nan 0.000 0.459 234 W N 2.289 123.444 121.300 -0.242 0.000 2.381 234 W HA -0.055 3.712 4.660 -1.489 0.000 0.301 234 W C 2.425 178.813 176.519 -0.219 0.000 1.205 234 W CA 1.155 58.367 57.345 -0.221 0.000 1.285 234 W CB -0.585 28.672 29.460 -0.339 0.000 1.133 234 W HN 0.255 nan 8.180 nan 0.000 0.521 235 A N -0.531 122.202 122.820 -0.144 0.000 1.908 235 A HA -0.242 3.185 4.320 -1.488 0.000 0.218 235 A C 1.771 179.086 177.584 -0.449 0.000 1.181 235 A CA 1.937 53.771 52.037 -0.337 0.000 0.627 235 A CB -1.412 17.357 19.000 -0.386 0.000 0.818 235 A HN 0.477 nan 8.150 nan 0.000 0.445 236 Y N 0.170 120.352 120.300 -0.197 0.000 2.286 236 Y HA -0.040 3.616 4.550 -1.489 0.000 0.293 236 Y C 2.500 178.257 175.900 -0.238 0.000 1.124 236 Y CA 0.954 58.947 58.100 -0.179 0.000 1.178 236 Y CB -0.310 38.087 38.460 -0.106 0.000 1.010 236 Y HN 0.318 nan 8.280 nan 0.000 0.536 237 E N -0.247 119.859 120.200 -0.157 0.000 2.150 237 E HA -0.134 3.323 4.350 -1.488 0.000 0.193 237 E C 2.251 178.627 176.600 -0.373 0.000 0.985 237 E CA 1.501 57.773 56.400 -0.214 0.000 0.814 237 E CB -0.321 29.259 29.700 -0.200 0.000 0.752 237 E HN 0.523 nan 8.360 nan 0.000 0.466 238 S N -1.031 114.246 115.700 -0.704 0.000 2.458 238 S HA 0.145 3.722 4.470 -1.488 0.000 0.223 238 S C 1.730 176.020 174.600 -0.516 0.000 1.019 238 S CA 0.861 58.567 58.200 -0.823 0.000 0.937 238 S CB 0.403 62.592 63.200 -1.685 0.000 0.788 238 S HN 0.299 nan 8.310 nan 0.000 0.511 239 G N 0.833 109.393 108.800 -0.400 0.000 2.157 239 G HA2 -0.004 3.063 3.960 -1.488 0.000 0.248 239 G HA3 -0.004 3.063 3.960 -1.488 0.000 0.248 239 G C 0.166 174.926 174.900 -0.232 0.000 0.979 239 G CA 0.087 45.051 45.100 -0.226 0.000 0.650 239 G HN 1.248 nan 8.290 nan 0.000 0.529 240 A N -0.516 122.101 122.820 -0.339 0.000 2.309 240 A HA 0.864 4.291 4.320 -1.488 0.000 0.317 240 A C 0.454 177.912 177.584 -0.209 0.000 1.134 240 A CA -0.341 51.548 52.037 -0.245 0.000 0.866 240 A CB 1.024 19.941 19.000 -0.138 0.000 1.329 240 A HN 0.284 nan 8.150 nan 0.000 0.477 241 K N -0.796 119.439 120.400 -0.276 0.000 2.117 241 K HA 0.570 3.997 4.320 -1.488 0.000 0.240 241 K C -0.594 175.913 176.600 -0.155 0.000 1.031 241 K CA -0.375 55.754 56.287 -0.264 0.000 0.909 241 K CB 1.109 33.356 32.500 -0.422 0.000 1.097 241 K HN 0.676 nan 8.250 nan 0.000 0.492 242 V N -1.557 118.258 119.914 -0.166 0.000 2.925 242 V HA 0.455 3.682 4.120 -1.488 0.000 0.311 242 V C -0.833 175.157 176.094 -0.173 0.000 1.104 242 V CA -1.220 61.008 62.300 -0.119 0.000 0.954 242 V CB 1.041 32.879 31.823 0.025 0.000 1.022 242 V HN 0.461 nan 8.190 nan 0.000 0.427 243 F N 1.516 121.431 119.950 -0.059 0.000 2.495 243 F HA 0.324 3.958 4.527 -1.490 0.000 0.365 243 F C 1.113 176.868 175.800 -0.075 0.000 1.090 243 F CA 0.133 58.036 58.000 -0.161 0.000 1.235 243 F CB 0.479 39.148 39.000 -0.551 0.000 1.119 243 F HN 0.666 nan 8.300 nan 0.000 0.562 244 D N 3.992 124.512 120.400 0.200 0.000 2.608 244 D HA 0.031 3.778 4.640 -1.488 0.000 0.224 244 D C 1.050 177.374 176.300 0.039 0.000 1.123 244 D CA 0.225 54.292 54.000 0.112 0.000 1.030 244 D CB -0.355 40.483 40.800 0.064 0.000 1.093 244 D HN 0.328 nan 8.370 nan 0.000 0.497 245 F N 1.374 121.460 119.950 0.227 0.000 2.171 245 F HA -0.031 3.604 4.527 -1.487 0.000 0.300 245 F C -0.575 175.350 175.800 0.209 0.000 1.090 245 F CA 0.537 58.637 58.000 0.167 0.000 1.293 245 F CB -1.184 37.926 39.000 0.184 0.000 1.013 245 F HN 0.347 nan 8.300 nan 0.000 0.486 246 P HA -0.193 nan 4.420 nan 0.000 0.215 246 P C 1.955 179.336 177.300 0.134 0.000 1.153 246 P CA 1.151 64.418 63.100 0.277 0.000 0.853 246 P CB -0.025 31.787 31.700 0.187 0.000 0.788 247 L N -1.584 119.663 121.223 0.040 0.000 2.046 247 L HA -0.175 3.272 4.340 -1.488 0.000 0.208 247 L C 2.384 179.159 176.870 -0.160 0.000 1.077 247 L CA 1.751 56.551 54.840 -0.067 0.000 0.747 247 L CB -1.576 40.456 42.059 -0.045 0.000 0.896 247 L HN -0.081 nan 8.230 nan 0.000 0.432 248 Y N -0.623 119.429 120.300 -0.414 0.000 2.081 248 Y HA -0.353 3.304 4.550 -1.488 0.000 0.280 248 Y C 2.280 177.942 175.900 -0.397 0.000 1.163 248 Y CA 2.226 59.956 58.100 -0.616 0.000 1.135 248 Y CB -0.834 37.036 38.460 -0.983 0.000 0.970 248 Y HN 0.299 nan 8.280 nan 0.000 0.498 249 Y N 0.402 120.614 120.300 -0.148 0.000 2.293 249 Y HA -0.148 3.509 4.550 -1.489 0.000 0.291 249 Y C 2.331 178.092 175.900 -0.232 0.000 1.137 249 Y CA 1.416 59.390 58.100 -0.210 0.000 1.202 249 Y CB -0.364 38.100 38.460 0.007 0.000 0.990 249 Y HN 0.034 nan 8.280 nan 0.000 0.537 250 K N -0.257 120.089 120.400 -0.090 0.000 2.103 250 K HA -0.052 3.375 4.320 -1.488 0.000 0.204 250 K C 1.977 178.347 176.600 -0.383 0.000 1.052 250 K CA 1.044 57.208 56.287 -0.204 0.000 0.945 250 K CB -0.431 31.944 32.500 -0.207 0.000 0.722 250 K HN 0.420 nan 8.250 nan 0.000 0.443 251 M N 0.533 119.877 119.600 -0.427 0.000 2.229 251 M HA -0.172 3.415 4.480 -1.488 0.000 0.264 251 M C 1.691 177.758 176.300 -0.387 0.000 1.063 251 M CA 1.480 56.455 55.300 -0.542 0.000 1.114 251 M CB -0.334 32.096 32.600 -0.282 0.000 1.387 251 M HN 0.040 nan 8.290 nan 0.000 0.420 252 D N 0.576 120.782 120.400 -0.324 0.000 2.097 252 D HA -0.161 3.586 4.640 -1.488 0.000 0.197 252 D C 1.691 177.894 176.300 -0.162 0.000 0.984 252 D CA 1.480 55.350 54.000 -0.217 0.000 0.826 252 D CB 0.074 40.717 40.800 -0.262 0.000 0.973 252 D HN 0.341 nan 8.370 nan 0.000 0.460 253 E N -0.135 119.956 120.200 -0.181 0.000 2.085 253 E HA -0.186 3.271 4.350 -1.488 0.000 0.194 253 E C 2.012 178.489 176.600 -0.204 0.000 0.994 253 E CA 1.108 57.417 56.400 -0.153 0.000 0.801 253 E CB -0.142 29.474 29.700 -0.141 0.000 0.743 253 E HN 0.388 nan 8.360 nan 0.000 0.453 254 A N 0.717 123.320 122.820 -0.363 0.000 1.835 254 A HA -0.078 3.349 4.320 -1.488 0.000 0.213 254 A C 1.804 179.196 177.584 -0.320 0.000 1.210 254 A CA 0.856 52.613 52.037 -0.467 0.000 0.605 254 A CB -0.630 17.860 19.000 -0.851 0.000 0.860 254 A HN 0.147 nan 8.150 nan 0.000 0.447 255 F N 0.605 120.467 119.950 -0.146 0.000 2.325 255 F HA -0.009 3.619 4.527 -1.498 0.000 0.299 255 F C 1.449 177.219 175.800 -0.050 0.000 1.090 255 F CA 0.980 58.914 58.000 -0.111 0.000 1.392 255 F CB -0.552 38.371 39.000 -0.127 0.000 1.053 255 F HN 0.183 nan 8.300 nan 0.000 0.521 256 D N -1.004 119.465 120.400 0.115 0.000 2.349 256 D HA 0.014 3.761 4.640 -1.488 0.000 0.215 256 D C 0.806 177.146 176.300 0.067 0.000 1.016 256 D CA 0.574 54.642 54.000 0.115 0.000 0.870 256 D CB -0.138 40.718 40.800 0.095 0.000 0.917 256 D HN 0.207 nan 8.370 nan 0.000 0.524 257 N N 0.505 119.219 118.700 0.025 0.000 2.377 257 N HA -0.003 3.844 4.740 -1.488 0.000 0.259 257 N C -0.394 175.120 175.510 0.007 0.000 1.332 257 N CA -0.111 52.945 53.050 0.009 0.000 0.877 257 N CB 0.571 39.047 38.487 -0.018 0.000 1.299 257 N HN -0.073 nan 8.380 nan 0.000 0.501 258 N N 1.694 120.411 118.700 0.028 0.000 2.705 258 N HA -0.242 3.605 4.740 -1.488 0.000 0.255 258 N C -0.908 174.600 175.510 -0.003 0.000 1.008 258 N CA 0.476 53.545 53.050 0.032 0.000 0.742 258 N CB -1.107 37.407 38.487 0.045 0.000 0.906 258 N HN 0.251 nan 8.380 nan 0.000 0.541 259 N N 0.368 119.036 118.700 -0.053 0.000 2.672 259 N HA 0.285 4.132 4.740 -1.488 0.000 0.295 259 N C 0.891 176.284 175.510 -0.195 0.000 1.924 259 N CA -0.422 52.569 53.050 -0.099 0.000 0.851 259 N CB 0.052 38.482 38.487 -0.095 0.000 1.281 259 N HN 0.362 nan 8.380 nan 0.000 0.494 260 I N 0.555 121.026 120.570 -0.166 0.000 2.315 260 I HA -0.153 3.124 4.170 -1.488 0.000 0.251 260 I C -0.815 175.076 176.117 -0.376 0.000 1.125 260 I CA 0.991 62.138 61.300 -0.255 0.000 1.392 260 I CB -0.597 37.361 38.000 -0.070 0.000 1.065 260 I HN 0.280 nan 8.210 nan 0.000 0.424 261 P HA -0.197 nan 4.420 nan 0.000 0.218 261 P C 1.494 178.216 177.300 -0.962 0.000 1.148 261 P CA 1.708 64.362 63.100 -0.742 0.000 0.822 261 P CB -0.014 31.373 31.700 -0.522 0.000 0.784 262 A N -0.713 121.797 122.820 -0.517 0.000 1.940 262 A HA -0.201 3.226 4.320 -1.488 0.000 0.219 262 A C 2.100 179.466 177.584 -0.363 0.000 1.176 262 A CA 1.605 53.442 52.037 -0.334 0.000 0.631 262 A CB -1.582 17.282 19.000 -0.226 0.000 0.814 262 A HN 0.187 nan 8.150 nan 0.000 0.446 263 L N -0.291 120.642 121.223 -0.483 0.000 2.044 263 L HA -0.039 3.408 4.340 -1.488 0.000 0.205 263 L C 2.355 178.947 176.870 -0.463 0.000 1.075 263 L CA 1.823 56.352 54.840 -0.517 0.000 0.747 263 L CB -0.619 40.991 42.059 -0.749 0.000 0.903 263 L HN 0.122 nan 8.230 nan 0.000 0.435 264 V N -0.463 119.114 119.914 -0.561 0.000 2.287 264 V HA -0.326 2.901 4.120 -1.488 0.000 0.248 264 V C 2.472 178.393 176.094 -0.287 0.000 1.053 264 V CA 1.931 63.906 62.300 -0.542 0.000 1.027 264 V CB -0.990 30.243 31.823 -0.983 0.000 0.646 264 V HN 0.434 nan 8.190 nan 0.000 0.447 265 Y N 0.674 120.805 120.300 -0.282 0.000 2.224 265 Y HA -0.097 3.562 4.550 -1.485 0.000 0.289 265 Y C 2.546 178.369 175.900 -0.129 0.000 1.146 265 Y CA 0.622 58.620 58.100 -0.170 0.000 1.182 265 Y CB -1.530 36.860 38.460 -0.116 0.000 0.983 265 Y HN 0.216 nan 8.280 nan 0.000 0.524 266 A N 0.169 122.987 122.820 -0.003 0.000 1.902 266 A HA -0.121 3.306 4.320 -1.488 0.000 0.217 266 A C 2.375 179.942 177.584 -0.029 0.000 1.181 266 A CA 1.431 53.452 52.037 -0.026 0.000 0.623 266 A CB -1.084 17.870 19.000 -0.078 0.000 0.818 266 A HN 0.430 nan 8.150 nan 0.000 0.443 267 L N -0.845 120.332 121.223 -0.076 0.000 1.994 267 L HA -0.257 3.190 4.340 -1.488 0.000 0.208 267 L C 2.896 179.771 176.870 0.007 0.000 1.071 267 L CA 1.722 56.539 54.840 -0.038 0.000 0.745 267 L CB -0.701 41.299 42.059 -0.098 0.000 0.892 267 L HN 0.471 nan 8.230 nan 0.000 0.431 268 Q N -0.285 119.515 119.800 -0.000 0.000 2.226 268 Q HA -0.128 3.319 4.340 -1.488 0.000 0.204 268 Q C 1.220 177.236 176.000 0.027 0.000 0.975 268 Q CA 0.938 56.755 55.803 0.024 0.000 0.866 268 Q CB -0.105 28.653 28.738 0.033 0.000 0.915 268 Q HN 0.494 nan 8.270 nan 0.000 0.440 269 N N -0.366 118.349 118.700 0.025 0.000 2.268 269 N HA 0.058 3.905 4.740 -1.488 0.000 0.204 269 N C 0.311 175.837 175.510 0.027 0.000 1.124 269 N CA 0.723 53.785 53.050 0.021 0.000 0.838 269 N CB 1.128 39.623 38.487 0.014 0.000 0.994 269 N HN 0.326 nan 8.380 nan 0.000 0.489 270 G N 1.618 110.437 108.800 0.033 0.000 2.273 270 G HA2 -0.305 2.762 3.960 -1.488 0.000 0.280 270 G HA3 -0.305 2.762 3.960 -1.488 0.000 0.280 270 G C 0.359 175.284 174.900 0.041 0.000 1.047 270 G CA 0.047 45.172 45.100 0.041 0.000 0.869 270 G HN 0.449 nan 8.290 nan 0.000 0.502 271 Q N -0.104 119.716 119.800 0.034 0.000 2.217 271 Q HA 0.250 3.697 4.340 -1.488 0.000 0.226 271 Q C 0.894 176.920 176.000 0.044 0.000 0.875 271 Q CA 0.783 56.609 55.803 0.038 0.000 0.974 271 Q CB 0.523 29.278 28.738 0.029 0.000 1.079 271 Q HN 0.738 nan 8.270 nan 0.000 0.463 272 T N -5.129 109.453 114.554 0.048 0.000 2.903 272 T HA 0.322 3.779 4.350 -1.488 0.000 0.299 272 T C 0.866 175.605 174.700 0.065 0.000 1.093 272 T CA -0.764 61.371 62.100 0.058 0.000 1.002 272 T CB 1.514 70.409 68.868 0.045 0.000 1.127 272 T HN -0.167 nan 8.240 nan 0.000 0.488 273 V N 1.752 121.707 119.914 0.068 0.000 2.358 273 V HA -0.095 3.132 4.120 -1.488 0.000 0.246 273 V C 2.710 178.830 176.094 0.043 0.000 1.047 273 V CA 1.677 64.005 62.300 0.047 0.000 1.035 273 V CB -0.641 31.204 31.823 0.038 0.000 0.658 273 V HN 0.794 nan 8.190 nan 0.000 0.452 274 V N 1.265 121.218 119.914 0.064 0.000 2.407 274 V HA -0.209 3.018 4.120 -1.488 0.000 0.248 274 V C 2.564 178.695 176.094 0.063 0.000 1.055 274 V CA 2.588 64.925 62.300 0.062 0.000 1.049 274 V CB -0.171 31.741 31.823 0.149 0.000 0.662 274 V HN 0.791 nan 8.190 nan 0.000 0.455 275 S N -1.164 114.602 115.700 0.110 0.000 2.562 275 S HA 0.039 3.617 4.470 -1.488 0.000 0.221 275 S C 1.893 176.528 174.600 0.058 0.000 0.975 275 S CA 0.429 58.690 58.200 0.101 0.000 0.918 275 S CB -0.209 63.060 63.200 0.115 0.000 0.772 275 S HN 0.651 nan 8.310 nan 0.000 0.531 276 R N 0.505 121.038 120.500 0.055 0.000 2.102 276 R HA 0.252 3.699 4.340 -1.488 0.000 0.208 276 R C -0.351 175.997 176.300 0.080 0.000 1.131 276 R CA 0.786 56.926 56.100 0.067 0.000 1.054 276 R CB 0.075 30.419 30.300 0.074 0.000 0.954 276 R HN 0.334 nan 8.270 nan 0.000 0.465 277 D N 0.298 120.737 120.400 0.064 0.000 2.330 277 D HA 0.127 3.874 4.640 -1.488 0.000 0.249 277 D C -2.143 174.145 176.300 -0.020 0.000 1.306 277 D CA -1.864 52.193 54.000 0.095 0.000 0.956 277 D CB 1.785 42.694 40.800 0.182 0.000 1.261 277 D HN -0.081 nan 8.370 nan 0.000 0.544 278 P HA -0.014 nan 4.420 nan 0.000 0.234 278 P C 0.927 177.955 177.300 -0.453 0.000 1.167 278 P CA 0.272 63.147 63.100 -0.376 0.000 0.763 278 P CB -0.039 31.321 31.700 -0.566 0.000 0.835 279 F N -0.110 119.841 119.950 0.003 0.000 2.776 279 F HA 0.198 3.834 4.527 -1.485 0.000 0.300 279 F C 2.137 177.926 175.800 -0.019 0.000 1.116 279 F CA 0.510 58.513 58.000 0.006 0.000 1.375 279 F CB -0.073 38.936 39.000 0.015 0.000 1.109 279 F HN -0.204 nan 8.300 nan 0.000 0.585 280 K N 0.129 120.570 120.400 0.069 0.000 2.391 280 K HA 0.383 3.810 4.320 -1.488 0.000 0.197 280 K C 0.511 177.071 176.600 -0.066 0.000 1.087 280 K CA 0.241 56.507 56.287 -0.035 0.000 1.012 280 K CB 0.339 32.772 32.500 -0.110 0.000 0.925 280 K HN 0.031 nan 8.250 nan 0.000 0.547 281 A N 1.819 124.617 122.820 -0.036 0.000 2.309 281 A HA 0.412 3.839 4.320 -1.488 0.000 0.290 281 A C -0.146 177.447 177.584 0.015 0.000 1.206 281 A CA -0.325 51.704 52.037 -0.014 0.000 0.850 281 A CB 0.489 19.495 19.000 0.009 0.000 1.118 281 A HN -0.070 nan 8.150 nan 0.000 0.523 282 V N 4.196 124.116 119.914 0.011 0.000 2.311 282 V HA 0.359 3.586 4.120 -1.488 0.000 0.275 282 V C 0.722 176.957 176.094 0.235 0.000 1.022 282 V CA -0.113 62.235 62.300 0.081 0.000 0.830 282 V CB 0.990 32.746 31.823 -0.112 0.000 1.012 282 V HN 1.038 nan 8.190 nan 0.000 0.452 283 T N 2.788 117.473 114.554 0.218 0.000 2.922 283 T HA 0.831 4.288 4.350 -1.488 0.000 0.285 283 T C -0.642 174.243 174.700 0.308 0.000 1.005 283 T CA -0.436 61.785 62.100 0.202 0.000 1.061 283 T CB 1.451 70.392 68.868 0.121 0.000 1.007 283 T HN 0.656 nan 8.240 nan 0.000 0.502 284 F N -1.104 118.843 119.950 -0.006 0.000 2.693 284 F HA 0.657 4.293 4.527 -1.485 0.000 0.309 284 F C -0.398 175.333 175.800 -0.115 0.000 1.129 284 F CA -1.492 56.472 58.000 -0.059 0.000 0.948 284 F CB 0.677 39.595 39.000 -0.136 0.000 1.315 284 F HN 0.265 nan 8.300 nan 0.000 0.447 285 V N 0.747 120.586 119.914 -0.125 0.000 3.431 285 V HA 0.704 3.932 4.120 -1.488 0.000 0.253 285 V C 0.628 176.739 176.094 0.029 0.000 1.184 285 V CA 0.790 62.943 62.300 -0.246 0.000 1.104 285 V CB 0.317 31.658 31.823 -0.804 0.000 0.799 285 V HN 1.184 nan 8.190 nan 0.000 0.462 286 A N 1.008 123.877 122.820 0.081 0.000 2.597 286 A HA 0.736 4.163 4.320 -1.488 0.000 0.292 286 A C -1.255 176.000 177.584 -0.548 0.000 1.057 286 A CA -0.253 51.696 52.037 -0.147 0.000 0.674 286 A CB 1.610 20.495 19.000 -0.192 0.000 1.278 286 A HN 0.388 nan 8.150 nan 0.000 0.416 287 N N -1.212 116.987 118.700 -0.835 0.000 3.316 287 N HA 0.326 4.173 4.740 -1.488 0.000 0.300 287 N C 0.487 175.608 175.510 -0.649 0.000 1.567 287 N CA -0.036 52.504 53.050 -0.850 0.000 0.821 287 N CB 0.105 38.202 38.487 -0.651 0.000 1.748 287 N HN 0.722 nan 8.380 nan 0.000 0.603 288 H N -1.772 117.137 119.070 -0.269 0.000 2.545 288 H HA 0.125 3.788 4.556 -1.489 0.000 0.282 288 H C -0.523 174.867 175.328 0.103 0.000 1.020 288 H CA 1.086 57.207 56.048 0.122 0.000 1.243 288 H CB -0.113 29.806 29.762 0.263 0.000 1.377 288 H HN 0.548 nan 8.280 nan 0.000 0.581 289 D N 0.382 120.484 120.400 -0.497 0.000 2.379 289 D HA 0.041 3.788 4.640 -1.488 0.000 0.218 289 D C 0.356 176.653 176.300 -0.005 0.000 1.006 289 D CA 0.743 54.580 54.000 -0.272 0.000 0.893 289 D CB 0.793 41.500 40.800 -0.154 0.000 1.019 289 D HN 0.312 nan 8.370 nan 0.000 0.503 290 T N -0.113 114.418 114.554 -0.038 0.000 2.952 290 T HA 0.330 3.787 4.350 -1.488 0.000 0.305 290 T C -2.227 172.525 174.700 0.088 0.000 1.064 290 T CA -0.632 61.548 62.100 0.132 0.000 1.008 290 T CB 1.839 70.903 68.868 0.327 0.000 1.078 290 T HN -0.259 nan 8.240 nan 0.000 0.459 291 D N 4.012 124.541 120.400 0.215 0.000 2.668 291 D HA 0.205 3.952 4.640 -1.488 0.000 0.247 291 D C 0.874 177.326 176.300 0.253 0.000 1.268 291 D CA -0.365 53.767 54.000 0.221 0.000 0.842 291 D CB 0.113 41.033 40.800 0.201 0.000 1.399 291 D HN 0.655 nan 8.370 nan 0.000 0.530 292 I N -1.112 119.615 120.570 0.262 0.000 4.018 292 I HA 0.431 3.708 4.170 -1.488 0.000 0.337 292 I C -0.009 176.165 176.117 0.093 0.000 1.327 292 I CA -0.134 61.259 61.300 0.155 0.000 1.100 292 I CB 0.295 38.364 38.000 0.115 0.000 1.025 292 I HN 0.016 nan 8.210 nan 0.000 0.396 293 I N 1.951 122.562 120.570 0.070 0.000 2.301 293 I HA 0.042 3.319 4.170 -1.488 0.000 0.292 293 I C 0.748 176.957 176.117 0.153 0.000 1.046 293 I CA -0.329 61.005 61.300 0.058 0.000 1.282 293 I CB 0.915 38.898 38.000 -0.027 0.000 1.409 293 I HN 0.455 nan 8.210 nan 0.000 0.484 294 W N 6.409 127.732 121.300 0.039 0.000 2.494 294 W HA 0.025 3.792 4.660 -1.490 0.000 0.286 294 W C 0.508 177.084 176.519 0.094 0.000 1.218 294 W CA 0.480 57.859 57.345 0.057 0.000 1.313 294 W CB 0.326 29.814 29.460 0.048 0.000 1.105 294 W HN 0.435 nan 8.180 nan 0.000 0.561 295 N N 2.372 121.187 118.700 0.191 0.000 3.124 295 N HA 0.027 3.874 4.740 -1.488 0.000 0.284 295 N C 0.762 176.291 175.510 0.031 0.000 1.209 295 N CA 0.397 53.544 53.050 0.160 0.000 1.149 295 N CB 0.408 39.029 38.487 0.224 0.000 1.434 295 N HN 0.221 nan 8.380 nan 0.000 0.529 296 K N 0.069 120.426 120.400 -0.073 0.000 2.288 296 K HA -0.082 3.345 4.320 -1.488 0.000 0.201 296 K C 0.872 177.431 176.600 -0.068 0.000 1.048 296 K CA 0.950 57.169 56.287 -0.112 0.000 0.956 296 K CB 0.069 32.507 32.500 -0.105 0.000 0.746 296 K HN 0.321 nan 8.250 nan 0.000 0.461 297 Y N 1.255 121.645 120.300 0.150 0.000 2.114 297 Y HA -0.147 3.508 4.550 -1.491 0.000 0.284 297 Y C -0.650 175.219 175.900 -0.051 0.000 1.143 297 Y CA 1.002 59.214 58.100 0.187 0.000 1.135 297 Y CB -1.383 37.323 38.460 0.410 0.000 0.980 297 Y HN 0.130 nan 8.280 nan 0.000 0.499 298 P HA -0.098 nan 4.420 nan 0.000 0.221 298 P C 1.142 178.017 177.300 -0.708 0.000 1.150 298 P CA 1.938 64.750 63.100 -0.479 0.000 0.800 298 P CB -0.026 31.207 31.700 -0.779 0.000 0.787 299 A N -0.669 121.814 122.820 -0.561 0.000 1.898 299 A HA -0.181 3.246 4.320 -1.488 0.000 0.216 299 A C 2.192 179.699 177.584 -0.128 0.000 1.181 299 A CA 1.205 53.075 52.037 -0.278 0.000 0.620 299 A CB -1.750 17.144 19.000 -0.177 0.000 0.819 299 A HN 0.060 nan 8.150 nan 0.000 0.442 300 Y N -0.167 120.084 120.300 -0.082 0.000 2.263 300 Y HA 0.029 3.684 4.550 -1.491 0.000 0.292 300 Y C 2.870 178.713 175.900 -0.096 0.000 1.130 300 Y CA 0.488 58.557 58.100 -0.050 0.000 1.179 300 Y CB -0.539 37.882 38.460 -0.065 0.000 0.998 300 Y HN 0.326 nan 8.280 nan 0.000 0.532 301 A N -0.517 122.231 122.820 -0.119 0.000 1.933 301 A HA -0.225 3.202 4.320 -1.488 0.000 0.218 301 A C 2.116 179.707 177.584 0.013 0.000 1.175 301 A CA 1.570 53.422 52.037 -0.307 0.000 0.628 301 A CB -1.226 17.289 19.000 -0.809 0.000 0.814 301 A HN 0.474 nan 8.150 nan 0.000 0.444 302 F N 1.302 121.236 119.950 -0.027 0.000 2.084 302 F HA -0.118 3.507 4.527 -1.503 0.000 0.296 302 F C 2.051 177.968 175.800 0.196 0.000 1.111 302 F CA 1.854 59.950 58.000 0.160 0.000 1.224 302 F CB -0.281 38.819 39.000 0.166 0.000 0.991 302 F HN 0.312 nan 8.300 nan 0.000 0.471 303 I N -1.340 119.345 120.570 0.190 0.000 2.830 303 I HA -0.126 3.151 4.170 -1.488 0.000 0.263 303 I C 1.521 177.695 176.117 0.095 0.000 1.230 303 I CA 1.364 62.729 61.300 0.107 0.000 1.480 303 I CB -0.599 37.487 38.000 0.143 0.000 1.095 303 I HN 0.178 nan 8.210 nan 0.000 0.455 304 L N 1.080 122.379 121.223 0.126 0.000 2.567 304 L HA 0.079 3.526 4.340 -1.488 0.000 0.225 304 L C 2.102 179.113 176.870 0.235 0.000 1.119 304 L CA 1.035 55.973 54.840 0.164 0.000 0.871 304 L CB -0.125 42.017 42.059 0.138 0.000 1.036 304 L HN 0.493 nan 8.230 nan 0.000 0.459 305 T N -5.319 109.335 114.554 0.165 0.000 2.975 305 T HA 0.065 3.522 4.350 -1.488 0.000 0.257 305 T C 0.378 175.210 174.700 0.221 0.000 1.003 305 T CA -0.164 62.049 62.100 0.189 0.000 0.932 305 T CB -0.023 68.960 68.868 0.190 0.000 1.087 305 T HN -0.002 nan 8.240 nan 0.000 0.512 306 Y N 2.183 122.395 120.300 -0.147 0.000 2.436 306 Y HA 0.559 4.213 4.550 -1.493 0.000 0.336 306 Y C 0.545 176.303 175.900 -0.237 0.000 1.318 306 Y CA -1.373 56.470 58.100 -0.428 0.000 1.493 306 Y CB 0.781 38.538 38.460 -1.173 0.000 1.547 306 Y HN 0.101 nan 8.280 nan 0.000 0.549 307 E N 0.499 120.113 120.200 -0.976 0.000 2.376 307 E HA 0.439 3.896 4.350 -1.488 0.000 0.254 307 E C -0.104 176.333 176.600 -0.273 0.000 1.213 307 E CA 0.499 56.525 56.400 -0.622 0.000 0.945 307 E CB 0.238 29.440 29.700 -0.829 0.000 1.057 307 E HN 0.935 nan 8.360 nan 0.000 0.479 308 G N 0.366 109.040 108.800 -0.210 0.000 2.631 308 G HA2 -0.223 2.844 3.960 -1.488 0.000 0.504 308 G HA3 -0.223 2.844 3.960 -1.488 0.000 0.504 308 G C -1.118 173.797 174.900 0.025 0.000 1.306 308 G CA -0.459 44.594 45.100 -0.078 0.000 0.897 308 G HN 0.511 nan 8.290 nan 0.000 0.520 309 Q N 0.773 120.613 119.800 0.067 0.000 2.357 309 Q HA 0.588 4.036 4.340 -1.488 0.000 0.266 309 Q C -2.401 173.650 176.000 0.084 0.000 1.021 309 Q CA -2.049 53.813 55.803 0.097 0.000 0.784 309 Q CB 2.410 31.251 28.738 0.172 0.000 1.243 309 Q HN 0.554 nan 8.270 nan 0.000 0.465 310 P HA 0.129 nan 4.420 nan 0.000 0.282 310 P C -0.924 176.418 177.300 0.071 0.000 1.249 310 P CA -0.298 62.827 63.100 0.041 0.000 0.806 310 P CB 1.585 33.262 31.700 -0.039 0.000 0.984 311 V N 4.719 124.747 119.914 0.189 0.000 2.495 311 V HA 0.376 3.603 4.120 -1.488 0.000 0.298 311 V C 0.540 176.792 176.094 0.265 0.000 1.031 311 V CA -0.721 61.711 62.300 0.220 0.000 0.871 311 V CB 1.682 33.723 31.823 0.363 0.000 0.988 311 V HN 0.423 nan 8.190 nan 0.000 0.432 312 I N 4.522 125.188 120.570 0.159 0.000 2.359 312 I HA 0.356 3.633 4.170 -1.488 0.000 0.294 312 I C -0.494 175.738 176.117 0.192 0.000 0.987 312 I CA -0.472 60.943 61.300 0.191 0.000 1.225 312 I CB 1.426 39.368 38.000 -0.096 0.000 1.366 312 I HN 0.504 nan 8.210 nan 0.000 0.466 313 F N 6.449 126.479 119.950 0.134 0.000 2.427 313 F HA 0.084 3.718 4.527 -1.489 0.000 0.352 313 F C 0.851 176.649 175.800 -0.003 0.000 1.100 313 F CA -0.424 57.607 58.000 0.051 0.000 1.191 313 F CB 0.450 39.524 39.000 0.123 0.000 1.128 313 F HN 0.422 nan 8.300 nan 0.000 0.533 314 Y N 6.104 126.121 120.300 -0.472 0.000 2.069 314 Y HA -0.310 3.348 4.550 -1.487 0.000 0.278 314 Y C 2.282 177.886 175.900 -0.493 0.000 1.175 314 Y CA 2.472 60.343 58.100 -0.381 0.000 1.134 314 Y CB -0.075 38.292 38.460 -0.154 0.000 0.965 314 Y HN 0.648 nan 8.280 nan 0.000 0.498 315 R N -0.065 119.904 120.500 -0.885 0.000 2.096 315 R HA -0.166 3.281 4.340 -1.488 0.000 0.235 315 R C 1.744 177.578 176.300 -0.777 0.000 1.127 315 R CA 1.497 56.939 56.100 -1.095 0.000 0.968 315 R CB -0.572 28.589 30.300 -1.898 0.000 0.861 315 R HN 0.449 nan 8.270 nan 0.000 0.440 316 D N 0.306 120.516 120.400 -0.316 0.000 2.117 316 D HA -0.155 3.592 4.640 -1.488 0.000 0.197 316 D C 1.624 177.840 176.300 -0.141 0.000 0.987 316 D CA 1.059 55.049 54.000 -0.017 0.000 0.829 316 D CB -0.274 40.659 40.800 0.222 0.000 0.961 316 D HN 0.106 nan 8.370 nan 0.000 0.460 317 F N 1.461 121.203 119.950 -0.348 0.000 2.149 317 F HA -0.074 3.559 4.527 -1.490 0.000 0.294 317 F C 2.169 177.788 175.800 -0.301 0.000 1.095 317 F CA 1.041 58.837 58.000 -0.340 0.000 1.276 317 F CB 0.346 39.105 39.000 -0.402 0.000 1.023 317 F HN -0.232 nan 8.300 nan 0.000 0.480 318 E N -0.092 119.971 120.200 -0.227 0.000 2.318 318 E HA -0.034 3.423 4.350 -1.488 0.000 0.193 318 E C 1.571 178.044 176.600 -0.211 0.000 0.998 318 E CA 0.875 57.125 56.400 -0.250 0.000 0.859 318 E CB 0.140 29.522 29.700 -0.531 0.000 0.812 318 E HN 0.627 nan 8.360 nan 0.000 0.492 319 E N -1.536 118.493 120.200 -0.284 0.000 2.406 319 E HA 0.033 3.490 4.350 -1.488 0.000 0.204 319 E C 1.526 178.173 176.600 0.077 0.000 0.820 319 E CA -0.115 56.184 56.400 -0.168 0.000 1.136 319 E CB 0.193 29.665 29.700 -0.380 0.000 1.129 319 E HN 0.127 nan 8.360 nan 0.000 0.530 320 W N 1.144 122.401 121.300 -0.071 0.000 2.683 320 W HA 0.359 4.124 4.660 -1.490 0.000 0.267 320 W C 0.876 177.352 176.519 -0.072 0.000 1.243 320 W CA -0.010 57.298 57.345 -0.061 0.000 1.380 320 W CB -0.079 29.346 29.460 -0.058 0.000 1.063 320 W HN -0.068 nan 8.180 nan 0.000 0.599 321 L N 0.447 121.729 121.223 0.098 0.000 2.335 321 L HA 0.309 3.756 4.340 -1.488 0.000 0.268 321 L C 0.523 177.399 176.870 0.010 0.000 1.016 321 L CA -0.869 53.989 54.840 0.031 0.000 0.805 321 L CB 0.658 42.616 42.059 -0.168 0.000 1.311 321 L HN -0.243 nan 8.230 nan 0.000 0.456 322 N N 0.754 119.523 118.700 0.114 0.000 2.400 322 N HA -0.040 3.807 4.740 -1.488 0.000 0.267 322 N C 0.910 176.312 175.510 -0.181 0.000 1.208 322 N CA -0.075 52.953 53.050 -0.036 0.000 0.951 322 N CB 0.553 38.968 38.487 -0.120 0.000 1.227 322 N HN 0.509 nan 8.380 nan 0.000 0.488 323 K N 3.079 123.304 120.400 -0.292 0.000 2.113 323 K HA -0.214 3.213 4.320 -1.488 0.000 0.208 323 K C 0.473 176.847 176.600 -0.378 0.000 1.047 323 K CA 1.598 57.563 56.287 -0.536 0.000 0.928 323 K CB 0.152 32.276 32.500 -0.627 0.000 0.716 323 K HN 0.632 nan 8.250 nan 0.000 0.446 324 D N 0.614 120.872 120.400 -0.236 0.000 2.182 324 D HA -0.150 3.597 4.640 -1.488 0.000 0.201 324 D C 1.745 177.964 176.300 -0.134 0.000 0.986 324 D CA 0.922 54.828 54.000 -0.158 0.000 0.847 324 D CB 0.084 40.803 40.800 -0.135 0.000 0.942 324 D HN 0.163 nan 8.370 nan 0.000 0.467 325 K N 0.519 120.814 120.400 -0.175 0.000 2.097 325 K HA 0.003 3.430 4.320 -1.488 0.000 0.205 325 K C 2.380 178.974 176.600 -0.011 0.000 1.050 325 K CA 0.239 56.459 56.287 -0.111 0.000 0.938 325 K CB -0.480 31.910 32.500 -0.184 0.000 0.718 325 K HN 0.269 nan 8.250 nan 0.000 0.442 326 L N 0.370 121.547 121.223 -0.078 0.000 2.109 326 L HA -0.046 3.401 4.340 -1.488 0.000 0.207 326 L C 2.353 179.282 176.870 0.098 0.000 1.086 326 L CA 0.688 55.507 54.840 -0.035 0.000 0.760 326 L CB -0.338 41.660 42.059 -0.102 0.000 0.910 326 L HN 0.040 nan 8.230 nan 0.000 0.437 327 I N 0.170 120.796 120.570 0.093 0.000 2.226 327 I HA -0.303 2.974 4.170 -1.488 0.000 0.245 327 I C 2.308 178.535 176.117 0.183 0.000 1.100 327 I CA 1.462 62.870 61.300 0.180 0.000 1.374 327 I CB -0.329 37.744 38.000 0.122 0.000 1.057 327 I HN 0.357 nan 8.210 nan 0.000 0.413 328 N N 1.324 120.093 118.700 0.114 0.000 2.084 328 N HA -0.159 3.688 4.740 -1.488 0.000 0.190 328 N C 1.857 177.507 175.510 0.234 0.000 1.030 328 N CA 1.400 54.533 53.050 0.138 0.000 0.849 328 N CB -0.196 38.323 38.487 0.054 0.000 1.012 328 N HN 0.224 nan 8.380 nan 0.000 0.423 329 L N 0.052 121.387 121.223 0.187 0.000 2.131 329 L HA -0.079 3.368 4.340 -1.488 0.000 0.210 329 L C 2.091 179.086 176.870 0.209 0.000 1.092 329 L CA 0.720 55.672 54.840 0.186 0.000 0.759 329 L CB -0.323 41.808 42.059 0.120 0.000 0.903 329 L HN 0.293 nan 8.230 nan 0.000 0.435 330 I N -1.618 119.078 120.570 0.209 0.000 2.252 330 I HA -0.310 2.967 4.170 -1.488 0.000 0.245 330 I C 2.356 178.638 176.117 0.275 0.000 1.102 330 I CA 1.469 62.896 61.300 0.212 0.000 1.385 330 I CB -0.327 37.789 38.000 0.193 0.000 1.064 330 I HN 0.393 nan 8.210 nan 0.000 0.414 331 W N 1.867 123.247 121.300 0.134 0.000 2.355 331 W HA -0.198 3.565 4.660 -1.495 0.000 0.309 331 W C 2.273 178.836 176.519 0.074 0.000 1.206 331 W CA 1.632 59.008 57.345 0.052 0.000 1.284 331 W CB -0.164 29.274 29.460 -0.037 0.000 1.145 331 W HN -0.019 nan 8.180 nan 0.000 0.502 332 I N -0.494 120.261 120.570 0.308 0.000 2.226 332 I HA -0.386 2.891 4.170 -1.488 0.000 0.245 332 I C 2.798 178.880 176.117 -0.058 0.000 1.100 332 I CA 1.805 63.167 61.300 0.103 0.000 1.374 332 I CB -1.010 37.114 38.000 0.207 0.000 1.057 332 I HN 0.161 nan 8.210 nan 0.000 0.413 333 H N 1.308 120.355 119.070 -0.038 0.000 2.319 333 H HA -0.204 3.458 4.556 -1.490 0.000 0.299 333 H C 1.402 176.635 175.328 -0.158 0.000 1.092 333 H CA 2.206 58.215 56.048 -0.065 0.000 1.302 333 H CB 0.034 29.788 29.762 -0.014 0.000 1.373 333 H HN 0.288 nan 8.280 nan 0.000 0.497 334 D N -1.059 119.235 120.400 -0.177 0.000 2.277 334 D HA -0.019 3.728 4.640 -1.488 0.000 0.208 334 D C 1.481 177.351 176.300 -0.717 0.000 0.962 334 D CA 0.835 54.605 54.000 -0.383 0.000 0.865 334 D CB -0.054 40.566 40.800 -0.299 0.000 0.939 334 D HN 0.580 nan 8.370 nan 0.000 0.510 335 H N -1.541 117.108 119.070 -0.701 0.000 2.729 335 H HA 0.352 4.014 4.556 -1.490 0.000 0.263 335 H C 1.520 176.528 175.328 -0.533 0.000 0.961 335 H CA 0.373 55.964 56.048 -0.762 0.000 1.217 335 H CB 0.837 29.756 29.762 -1.404 0.000 1.447 335 H HN -0.009 nan 8.280 nan 0.000 0.496 336 L N -0.978 120.034 121.223 -0.352 0.000 2.694 336 L HA 0.419 3.866 4.340 -1.488 0.000 0.228 336 L C 0.901 177.683 176.870 -0.147 0.000 1.048 336 L CA 0.073 54.784 54.840 -0.215 0.000 0.887 336 L CB 0.361 42.288 42.059 -0.219 0.000 1.265 336 L HN 0.014 nan 8.230 nan 0.000 0.492 337 A N 1.571 124.273 122.820 -0.197 0.000 2.899 337 A HA 0.538 3.965 4.320 -1.488 0.000 0.287 337 A C 0.456 177.909 177.584 -0.218 0.000 1.715 337 A CA 0.429 52.362 52.037 -0.174 0.000 1.393 337 A CB -1.224 17.658 19.000 -0.196 0.000 1.070 337 A HN 0.284 nan 8.150 nan 0.000 0.587 338 G N -0.374 108.349 108.800 -0.129 0.000 2.642 338 G HA2 0.786 3.853 3.960 -1.488 0.000 0.293 338 G HA3 0.786 3.853 3.960 -1.488 0.000 0.293 338 G C 0.038 174.895 174.900 -0.072 0.000 1.341 338 G CA 0.033 45.061 45.100 -0.121 0.000 0.916 338 G HN 1.914 nan 8.290 nan 0.000 0.474 339 G N -0.456 108.301 108.800 -0.070 0.000 2.728 339 G HA2 0.306 3.374 3.960 -1.488 0.000 0.294 339 G HA3 0.306 3.374 3.960 -1.488 0.000 0.294 339 G C 0.464 175.319 174.900 -0.074 0.000 1.342 339 G CA 0.438 45.510 45.100 -0.048 0.000 0.866 339 G HN 2.154 nan 8.290 nan 0.000 0.534 340 S N -1.477 114.194 115.700 -0.048 0.000 2.617 340 S HA 0.705 4.282 4.470 -1.488 0.000 0.259 340 S C 0.296 174.868 174.600 -0.046 0.000 1.301 340 S CA 0.787 58.951 58.200 -0.060 0.000 0.984 340 S CB 1.520 64.707 63.200 -0.021 0.000 0.954 340 S HN 1.458 nan 8.310 nan 0.000 0.572 341 T N 1.261 115.789 114.554 -0.042 0.000 2.841 341 T HA 0.586 4.043 4.350 -1.488 0.000 0.283 341 T C -0.857 173.896 174.700 0.088 0.000 1.000 341 T CA -0.518 61.600 62.100 0.030 0.000 0.977 341 T CB 1.594 70.444 68.868 -0.030 0.000 0.979 341 T HN 0.674 nan 8.240 nan 0.000 0.446 342 T N 3.979 118.623 114.554 0.149 0.000 2.809 342 T HA 0.412 3.869 4.350 -1.488 0.000 0.284 342 T C 0.105 174.934 174.700 0.215 0.000 0.992 342 T CA -0.680 61.507 62.100 0.144 0.000 0.957 342 T CB 0.463 69.394 68.868 0.105 0.000 0.942 342 T HN 0.370 nan 8.240 nan 0.000 0.439 343 I N 4.476 125.166 120.570 0.201 0.000 2.452 343 I HA 0.088 3.366 4.170 -1.488 0.000 0.287 343 I C 1.363 177.623 176.117 0.239 0.000 1.079 343 I CA 0.187 61.637 61.300 0.250 0.000 1.387 343 I CB 0.848 38.968 38.000 0.200 0.000 1.404 343 I HN 0.459 nan 8.210 nan 0.000 0.522 344 V N 7.495 127.557 119.914 0.248 0.000 2.575 344 V HA 0.004 3.231 4.120 -1.488 0.000 0.242 344 V C 0.034 176.295 176.094 0.278 0.000 1.045 344 V CA 0.803 63.222 62.300 0.199 0.000 1.065 344 V CB -0.242 31.649 31.823 0.112 0.000 0.717 344 V HN 0.749 nan 8.190 nan 0.000 0.467 345 Y N -0.043 120.343 120.300 0.143 0.000 2.604 345 Y HA 0.581 4.212 4.550 -1.532 0.000 0.331 345 Y C -1.707 174.331 175.900 0.231 0.000 1.158 345 Y CA -1.973 56.193 58.100 0.110 0.000 1.056 345 Y CB 1.723 40.181 38.460 -0.004 0.000 1.330 345 Y HN 0.248 nan 8.280 nan 0.000 0.457 346 Y N 2.392 122.052 120.300 -1.067 0.000 2.573 346 Y HA 0.682 4.329 4.550 -1.505 0.000 0.328 346 Y C -1.934 173.502 175.900 -0.774 0.000 1.170 346 Y CA -0.964 56.727 58.100 -0.680 0.000 1.078 346 Y CB 1.167 39.459 38.460 -0.280 0.000 1.341 346 Y HN 0.647 nan 8.280 nan 0.000 0.459 347 D N 0.485 120.715 120.400 -0.283 0.000 3.057 347 D HA 0.206 3.953 4.640 -1.488 0.000 0.328 347 D C 0.118 176.429 176.300 0.019 0.000 1.317 347 D CA -0.255 53.659 54.000 -0.144 0.000 0.973 347 D CB -0.005 40.770 40.800 -0.042 0.000 1.424 347 D HN 0.650 nan 8.370 nan 0.000 0.569 348 N N -0.490 118.231 118.700 0.034 0.000 2.104 348 N HA -0.208 3.639 4.740 -1.488 0.000 0.190 348 N C 0.449 175.995 175.510 0.060 0.000 1.024 348 N CA 1.953 55.023 53.050 0.035 0.000 0.853 348 N CB -0.387 38.124 38.487 0.040 0.000 1.008 348 N HN 0.504 nan 8.380 nan 0.000 0.424 349 D N -1.655 118.806 120.400 0.102 0.000 2.431 349 D HA 0.167 3.914 4.640 -1.488 0.000 0.213 349 D C -0.564 175.848 176.300 0.187 0.000 1.130 349 D CA -0.230 53.847 54.000 0.128 0.000 0.834 349 D CB -0.047 40.822 40.800 0.115 0.000 0.985 349 D HN 0.408 nan 8.370 nan 0.000 0.504 350 E N -0.149 120.187 120.200 0.226 0.000 2.293 350 E HA 0.586 4.043 4.350 -1.488 0.000 0.270 350 E C -1.610 175.166 176.600 0.293 0.000 0.879 350 E CA -1.212 55.389 56.400 0.334 0.000 0.756 350 E CB 2.727 32.718 29.700 0.484 0.000 1.208 350 E HN -0.017 nan 8.360 nan 0.000 0.428 351 L N 3.425 124.857 121.223 0.349 0.000 2.476 351 L HA 0.533 3.980 4.340 -1.488 0.000 0.269 351 L C -1.955 175.100 176.870 0.307 0.000 0.965 351 L CA -0.217 54.820 54.840 0.328 0.000 0.845 351 L CB 1.282 43.561 42.059 0.366 0.000 1.259 351 L HN 0.558 nan 8.230 nan 0.000 0.403 352 I N 6.161 126.875 120.570 0.240 0.000 2.466 352 I HA 0.571 3.848 4.170 -1.488 0.000 0.289 352 I C -1.048 175.201 176.117 0.221 0.000 1.026 352 I CA -0.589 60.754 61.300 0.072 0.000 1.078 352 I CB 1.572 39.491 38.000 -0.136 0.000 1.249 352 I HN 0.613 nan 8.210 nan 0.000 0.429 353 F N 4.814 124.850 119.950 0.143 0.000 2.626 353 F HA 0.850 4.510 4.527 -1.446 0.000 0.311 353 F C -1.515 174.365 175.800 0.133 0.000 1.088 353 F CA -1.185 56.903 58.000 0.147 0.000 0.949 353 F CB 1.125 40.239 39.000 0.190 0.000 1.322 353 F HN 0.006 nan 8.300 nan 0.000 0.461 354 V N 2.638 122.788 119.914 0.394 0.000 2.555 354 V HA 0.584 3.811 4.120 -1.488 0.000 0.302 354 V C -0.492 175.787 176.094 0.309 0.000 1.038 354 V CA -0.832 61.639 62.300 0.285 0.000 0.887 354 V CB 1.784 33.729 31.823 0.204 0.000 0.991 354 V HN 0.674 nan 8.190 nan 0.000 0.434 355 R N 3.332 123.986 120.500 0.257 0.000 2.255 355 R HA 0.378 3.826 4.340 -1.488 0.000 0.326 355 R C 0.544 176.902 176.300 0.098 0.000 0.986 355 R CA -0.396 55.800 56.100 0.158 0.000 0.847 355 R CB 0.760 31.138 30.300 0.129 0.000 1.111 355 R HN 0.610 nan 8.270 nan 0.000 0.452 356 N N 1.302 120.026 118.700 0.040 0.000 2.521 356 N HA -0.013 3.834 4.740 -1.488 0.000 0.188 356 N C 0.682 176.187 175.510 -0.009 0.000 1.146 356 N CA 0.789 53.835 53.050 -0.006 0.000 0.893 356 N CB 0.282 38.759 38.487 -0.018 0.000 0.975 356 N HN 0.856 nan 8.380 nan 0.000 0.451 357 G N 1.615 110.419 108.800 0.007 0.000 2.712 357 G HA2 -0.140 2.927 3.960 -1.488 0.000 0.686 357 G HA3 -0.140 2.927 3.960 -1.488 0.000 0.686 357 G C -1.066 173.825 174.900 -0.015 0.000 1.321 357 G CA -0.172 44.931 45.100 0.005 0.000 0.813 357 G HN 0.416 nan 8.290 nan 0.000 0.599 358 D N -1.927 118.459 120.400 -0.024 0.000 2.846 358 D HA 0.669 4.416 4.640 -1.488 0.000 0.273 358 D C 1.724 178.008 176.300 -0.027 0.000 1.145 358 D CA 0.577 54.563 54.000 -0.024 0.000 1.091 358 D CB 0.053 40.837 40.800 -0.026 0.000 1.364 358 D HN 1.097 nan 8.370 nan 0.000 0.613 359 S N -1.261 114.424 115.700 -0.025 0.000 2.447 359 S HA -0.084 3.493 4.470 -1.488 0.000 0.233 359 S C 1.381 175.960 174.600 -0.035 0.000 1.006 359 S CA 0.660 58.844 58.200 -0.027 0.000 0.957 359 S CB -0.371 62.816 63.200 -0.022 0.000 0.773 359 S HN 0.474 nan 8.310 nan 0.000 0.507 360 R N -0.096 120.375 120.500 -0.048 0.000 2.369 360 R HA 0.342 3.789 4.340 -1.488 0.000 0.210 360 R C 0.019 176.269 176.300 -0.084 0.000 0.881 360 R CA -0.067 55.995 56.100 -0.064 0.000 1.031 360 R CB 0.543 30.795 30.300 -0.079 0.000 1.184 360 R HN 0.220 nan 8.270 nan 0.000 0.581 361 R N 1.712 122.162 120.500 -0.084 0.000 2.393 361 R HA 0.224 3.671 4.340 -1.488 0.000 0.315 361 R C -2.021 174.266 176.300 -0.021 0.000 0.952 361 R CA -1.813 54.233 56.100 -0.090 0.000 0.842 361 R CB 1.763 31.974 30.300 -0.148 0.000 1.163 361 R HN -0.093 nan 8.270 nan 0.000 0.450 362 P HA -0.081 nan 4.420 nan 0.000 0.228 362 P C 0.384 177.825 177.300 0.236 0.000 1.151 362 P CA 1.037 64.232 63.100 0.158 0.000 0.770 362 P CB 0.478 32.335 31.700 0.263 0.000 0.786 363 G N -0.162 108.722 108.800 0.140 0.000 2.525 363 G HA2 0.185 3.252 3.960 -1.488 0.000 0.685 363 G HA3 0.185 3.252 3.960 -1.488 0.000 0.685 363 G C -1.501 173.520 174.900 0.203 0.000 1.290 363 G CA -0.382 44.807 45.100 0.150 0.000 0.915 363 G HN 0.528 nan 8.290 nan 0.000 0.548 364 L N -3.113 118.254 121.223 0.241 0.000 3.041 364 L HA 0.918 4.365 4.340 -1.488 0.000 0.278 364 L C -0.794 176.163 176.870 0.145 0.000 1.051 364 L CA -1.293 53.645 54.840 0.163 0.000 0.957 364 L CB 1.252 43.347 42.059 0.059 0.000 1.538 364 L HN 0.907 nan 8.230 nan 0.000 0.393 365 I N 0.259 120.843 120.570 0.024 0.000 2.478 365 I HA 0.563 3.840 4.170 -1.488 0.000 0.287 365 I C -0.773 175.339 176.117 -0.009 0.000 1.042 365 I CA -0.384 60.903 61.300 -0.022 0.000 1.067 365 I CB 2.176 40.100 38.000 -0.126 0.000 1.233 365 I HN 0.639 nan 8.210 nan 0.000 0.431 366 T N 5.170 119.546 114.554 -0.296 0.000 2.794 366 T HA 0.362 3.819 4.350 -1.488 0.000 0.280 366 T C -1.149 173.480 174.700 -0.118 0.000 0.987 366 T CA -0.250 61.663 62.100 -0.312 0.000 0.993 366 T CB 0.888 69.236 68.868 -0.866 0.000 0.939 366 T HN 0.256 nan 8.240 nan 0.000 0.449 367 Y N 4.382 124.693 120.300 0.018 0.000 2.426 367 Y HA 0.538 5.068 4.550 -0.032 0.000 0.325 367 Y C -0.956 175.034 175.900 0.149 0.000 0.989 367 Y CA -2.059 56.098 58.100 0.095 0.000 1.284 367 Y CB 0.136 38.692 38.460 0.159 0.000 1.104 367 Y HN 0.554 nan 8.280 nan 0.000 0.481 368 I N 5.409 126.267 120.570 0.482 0.000 2.392 368 I HA 0.264 3.541 4.170 -1.488 0.000 0.295 368 I C -0.506 175.793 176.117 0.303 0.000 0.985 368 I CA -0.645 60.848 61.300 0.322 0.000 1.221 368 I CB 1.461 39.616 38.000 0.258 0.000 1.366 368 I HN 0.548 nan 8.210 nan 0.000 0.467 369 N N 6.237 125.025 118.700 0.146 0.000 2.410 369 N HA 0.388 4.235 4.740 -1.488 0.000 0.287 369 N C -0.283 175.259 175.510 0.053 0.000 1.044 369 N CA -0.562 52.546 53.050 0.096 0.000 0.881 369 N CB 1.483 39.942 38.487 -0.046 0.000 1.405 369 N HN 0.529 nan 8.380 nan 0.000 0.490 370 L N 0.984 122.240 121.223 0.055 0.000 2.585 370 L HA 0.238 3.685 4.340 -1.488 0.000 0.226 370 L C 0.815 177.744 176.870 0.099 0.000 1.113 370 L CA -0.076 54.755 54.840 -0.014 0.000 0.876 370 L CB -0.276 41.791 42.059 0.012 0.000 1.072 370 L HN 0.558 nan 8.230 nan 0.000 0.468 371 S N 0.532 116.286 115.700 0.091 0.000 2.592 371 S HA 0.237 3.814 4.470 -1.488 0.000 0.271 371 S C -1.716 172.911 174.600 0.046 0.000 1.326 371 S CA -1.100 57.146 58.200 0.077 0.000 1.024 371 S CB 0.808 64.046 63.200 0.064 0.000 0.921 371 S HN -0.030 nan 8.310 nan 0.000 0.527 372 P HA 0.175 nan 4.420 nan 0.000 0.255 372 P C -0.893 176.341 177.300 -0.109 0.000 1.357 372 P CA -0.047 63.026 63.100 -0.046 0.000 0.839 372 P CB -0.545 31.145 31.700 -0.017 0.000 1.356 373 N N -0.783 117.866 118.700 -0.085 0.000 2.380 373 N HA 0.339 4.186 4.740 -1.488 0.000 0.290 373 N C -1.016 174.437 175.510 -0.095 0.000 1.236 373 N CA -0.564 52.451 53.050 -0.057 0.000 0.780 373 N CB 0.296 38.806 38.487 0.039 0.000 1.438 373 N HN -0.078 nan 8.380 nan 0.000 0.491 374 W N 0.874 122.108 121.300 -0.110 0.000 2.190 374 W HA 0.416 4.175 4.660 -1.502 0.000 0.330 374 W C 0.137 176.618 176.519 -0.063 0.000 1.299 374 W CA -0.364 56.917 57.345 -0.107 0.000 1.215 374 W CB 0.254 29.657 29.460 -0.096 0.000 1.147 374 W HN 0.212 nan 8.180 nan 0.000 0.563 375 V N 1.112 121.092 119.914 0.111 0.000 3.001 375 V HA 1.081 4.308 4.120 -1.488 0.000 0.314 375 V C -0.267 175.848 176.094 0.036 0.000 1.099 375 V CA -1.094 61.251 62.300 0.075 0.000 0.989 375 V CB 1.585 33.435 31.823 0.046 0.000 1.040 375 V HN 0.807 nan 8.190 nan 0.000 0.434 376 G N 2.374 111.205 108.800 0.053 0.000 2.732 376 G HA2 0.808 3.875 3.960 -1.488 0.000 0.296 376 G HA3 0.808 3.875 3.960 -1.488 0.000 0.296 376 G C -1.282 173.460 174.900 -0.263 0.000 1.448 376 G CA -0.692 44.276 45.100 -0.220 0.000 0.911 376 G HN 1.427 nan 8.290 nan 0.000 0.528 377 R N -0.409 119.733 120.500 -0.596 0.000 2.687 377 R HA 0.433 3.880 4.340 -1.488 0.000 0.265 377 R C -1.836 174.314 176.300 -0.249 0.000 1.048 377 R CA -1.195 54.772 56.100 -0.223 0.000 0.884 377 R CB 0.980 31.201 30.300 -0.132 0.000 1.258 377 R HN 0.425 nan 8.270 nan 0.000 0.469 378 W N 2.256 123.644 121.300 0.147 0.000 2.266 378 W HA 0.427 4.202 4.660 -1.475 0.000 0.317 378 W C 0.295 176.978 176.519 0.273 0.000 1.310 378 W CA 0.044 57.563 57.345 0.289 0.000 1.207 378 W CB 1.560 31.237 29.460 0.361 0.000 1.199 378 W HN 0.480 nan 8.180 nan 0.000 0.544 379 V N 1.783 121.931 119.914 0.390 0.000 2.823 379 V HA 0.459 3.686 4.120 -1.488 0.000 0.312 379 V C -1.514 174.485 176.094 -0.158 0.000 1.072 379 V CA -1.510 60.844 62.300 0.089 0.000 0.937 379 V CB 1.615 33.370 31.823 -0.113 0.000 1.013 379 V HN 0.405 nan 8.190 nan 0.000 0.430 380 Y N 5.138 125.031 120.300 -0.679 0.000 2.518 380 Y HA 0.652 4.304 4.550 -1.498 0.000 0.344 380 Y C 0.167 175.817 175.900 -0.418 0.000 0.982 380 Y CA -1.070 56.426 58.100 -1.007 0.000 1.234 380 Y CB 1.231 38.985 38.460 -1.177 0.000 1.114 380 Y HN 0.753 nan 8.280 nan 0.000 0.515 381 V N 7.042 126.612 119.914 -0.573 0.000 2.320 381 V HA 0.366 3.593 4.120 -1.488 0.000 0.257 381 V C -2.090 173.785 176.094 -0.366 0.000 0.996 381 V CA -1.617 60.471 62.300 -0.353 0.000 0.928 381 V CB 0.859 32.661 31.823 -0.034 0.000 1.169 381 V HN 0.595 nan 8.190 nan 0.000 0.475 382 P HA -0.246 nan 4.420 nan 0.000 0.218 382 P C 1.470 178.634 177.300 -0.227 0.000 1.146 382 P CA 1.562 64.402 63.100 -0.434 0.000 0.813 382 P CB 0.475 31.875 31.700 -0.499 0.000 0.778 383 K N -0.212 120.026 120.400 -0.271 0.000 2.152 383 K HA -0.122 3.305 4.320 -1.488 0.000 0.206 383 K C 1.126 177.472 176.600 -0.424 0.000 1.048 383 K CA 1.276 57.341 56.287 -0.369 0.000 0.933 383 K CB -0.399 31.765 32.500 -0.560 0.000 0.721 383 K HN 0.079 nan 8.250 nan 0.000 0.447 384 F N 1.016 120.923 119.950 -0.072 0.000 2.639 384 F HA 0.350 3.989 4.527 -1.480 0.000 0.300 384 F C 0.468 176.278 175.800 0.017 0.000 1.109 384 F CA -0.545 57.432 58.000 -0.038 0.000 1.335 384 F CB 0.110 39.011 39.000 -0.165 0.000 1.014 384 F HN -0.058 nan 8.300 nan 0.000 0.537 385 A N 0.491 123.375 122.820 0.106 0.000 2.566 385 A HA 0.356 3.783 4.320 -1.488 0.000 0.245 385 A C 1.648 179.318 177.584 0.143 0.000 1.056 385 A CA 0.836 52.935 52.037 0.104 0.000 0.757 385 A CB -0.806 18.227 19.000 0.055 0.000 0.979 385 A HN 1.018 nan 8.150 nan 0.000 0.508 386 G N 0.851 109.744 108.800 0.155 0.000 2.166 386 G HA2 0.120 3.187 3.960 -1.488 0.000 0.260 386 G HA3 0.120 3.187 3.960 -1.488 0.000 0.260 386 G C 0.507 175.511 174.900 0.172 0.000 0.986 386 G CA 0.812 46.003 45.100 0.150 0.000 0.683 386 G HN 2.191 nan 8.290 nan 0.000 0.527 387 A N -1.278 121.672 122.820 0.218 0.000 2.281 387 A HA 0.721 4.148 4.320 -1.488 0.000 0.329 387 A C 0.670 178.397 177.584 0.239 0.000 1.122 387 A CA 0.171 52.372 52.037 0.273 0.000 0.850 387 A CB 1.301 20.567 19.000 0.442 0.000 1.207 387 A HN 1.609 nan 8.150 nan 0.000 0.495 388 c N 2.817 121.570 118.600 0.257 0.000 2.325 388 c HA 0.658 4.335 4.570 -1.488 0.000 0.347 388 c C 0.102 174.338 174.090 0.243 0.000 1.263 388 c CA -0.661 55.802 56.329 0.223 0.000 1.806 388 c CB -2.347 40.291 42.510 0.214 0.000 2.405 388 c HN 0.609 nan 8.230 nan 0.000 0.537 389 I N 3.719 124.400 120.570 0.184 0.000 2.562 389 I HA 0.630 3.908 4.170 -1.488 0.000 0.301 389 I C -0.578 175.711 176.117 0.287 0.000 1.003 389 I CA -0.373 61.030 61.300 0.171 0.000 1.127 389 I CB 1.559 39.543 38.000 -0.026 0.000 1.304 389 I HN 0.760 nan 8.210 nan 0.000 0.446 390 H N 2.994 122.149 119.070 0.141 0.000 2.622 390 H HA 0.436 4.103 4.556 -1.482 0.000 0.363 390 H C -1.144 174.003 175.328 -0.302 0.000 1.151 390 H CA -0.577 55.375 56.048 -0.161 0.000 1.184 390 H CB 1.861 31.325 29.762 -0.498 0.000 1.643 390 H HN 0.670 nan 8.280 nan 0.000 0.531 391 E N 4.084 123.470 120.200 -1.357 0.000 2.130 391 E HA 0.029 3.486 4.350 -1.488 0.000 0.284 391 E C -0.629 175.165 176.600 -1.343 0.000 1.018 391 E CA -0.167 55.323 56.400 -1.516 0.000 0.817 391 E CB 0.323 28.988 29.700 -1.724 0.000 1.078 391 E HN 0.725 nan 8.360 nan 0.000 0.396 392 Y N 1.787 121.659 120.300 -0.714 0.000 2.466 392 Y HA -0.026 3.626 4.550 -1.497 0.000 0.272 392 Y C 2.140 177.851 175.900 -0.314 0.000 1.169 392 Y CA 0.857 58.715 58.100 -0.403 0.000 1.285 392 Y CB 0.607 39.019 38.460 -0.081 0.000 1.078 392 Y HN 0.512 nan 8.280 nan 0.000 0.523 393 T N -5.598 108.804 114.554 -0.253 0.000 3.034 393 T HA 0.313 3.770 4.350 -1.488 0.000 0.248 393 T C 1.932 176.486 174.700 -0.244 0.000 1.040 393 T CA 0.674 62.666 62.100 -0.180 0.000 1.107 393 T CB 0.024 68.791 68.868 -0.168 0.000 0.932 393 T HN 0.305 nan 8.240 nan 0.000 0.474 394 G N 1.858 110.462 108.800 -0.327 0.000 2.157 394 G HA2 -0.280 2.787 3.960 -1.488 0.000 0.248 394 G HA3 -0.280 2.787 3.960 -1.488 0.000 0.248 394 G C 0.758 175.537 174.900 -0.202 0.000 0.979 394 G CA 0.285 45.232 45.100 -0.255 0.000 0.650 394 G HN 0.501 nan 8.290 nan 0.000 0.529 395 N N 0.004 118.550 118.700 -0.256 0.000 2.573 395 N HA 0.081 3.928 4.740 -1.488 0.000 0.187 395 N C 2.033 177.471 175.510 -0.121 0.000 1.107 395 N CA 0.788 53.701 53.050 -0.227 0.000 0.918 395 N CB -0.154 38.096 38.487 -0.396 0.000 0.966 395 N HN 0.575 nan 8.380 nan 0.000 0.448 396 L N -1.168 120.010 121.223 -0.076 0.000 2.591 396 L HA 0.192 3.639 4.340 -1.488 0.000 0.228 396 L C 1.202 178.203 176.870 0.218 0.000 1.133 396 L CA 0.280 55.204 54.840 0.139 0.000 0.880 396 L CB -0.048 42.052 42.059 0.068 0.000 1.033 396 L HN 0.207 nan 8.230 nan 0.000 0.450 397 G N -0.510 108.346 108.800 0.092 0.000 2.179 397 G HA2 -0.067 3.000 3.960 -1.488 0.000 0.220 397 G HA3 -0.067 3.000 3.960 -1.488 0.000 0.220 397 G C 0.329 175.256 174.900 0.045 0.000 0.990 397 G CA -0.282 44.876 45.100 0.096 0.000 0.646 397 G HN 0.675 nan 8.290 nan 0.000 0.517 398 G N -1.974 106.833 108.800 0.012 0.000 2.336 398 G HA2 0.385 3.452 3.960 -1.488 0.000 0.286 398 G HA3 0.385 3.452 3.960 -1.488 0.000 0.286 398 G C -1.361 173.566 174.900 0.045 0.000 1.269 398 G CA 0.020 45.147 45.100 0.046 0.000 0.873 398 G HN 0.927 nan 8.290 nan 0.000 0.494 399 W N 1.591 122.862 121.300 -0.048 0.000 2.419 399 W HA 0.548 4.321 4.660 -1.479 0.000 0.312 399 W C -0.910 175.600 176.519 -0.016 0.000 1.323 399 W CA -0.143 57.193 57.345 -0.015 0.000 1.293 399 W CB 0.685 30.155 29.460 0.018 0.000 1.324 399 W HN 0.302 nan 8.180 nan 0.000 0.512 400 V N 7.248 127.077 119.914 -0.141 0.000 2.531 400 V HA 0.288 3.515 4.120 -1.488 0.000 0.301 400 V C -0.386 175.710 176.094 0.005 0.000 1.034 400 V CA -0.688 61.603 62.300 -0.014 0.000 0.865 400 V CB 2.004 33.781 31.823 -0.077 0.000 0.995 400 V HN 0.351 nan 8.190 nan 0.000 0.424 401 D N 3.545 124.083 120.400 0.230 0.000 2.575 401 D HA 0.643 4.390 4.640 -1.488 0.000 0.236 401 D C -0.714 175.733 176.300 0.246 0.000 1.075 401 D CA -0.574 53.590 54.000 0.274 0.000 0.860 401 D CB 3.023 44.021 40.800 0.329 0.000 1.475 401 D HN 0.425 nan 8.370 nan 0.000 0.474 402 K N 0.649 121.183 120.400 0.223 0.000 2.477 402 K HA 0.530 3.957 4.320 -1.488 0.000 0.255 402 K C -0.799 175.870 176.600 0.115 0.000 0.952 402 K CA -0.954 55.412 56.287 0.132 0.000 0.826 402 K CB 2.767 35.282 32.500 0.024 0.000 1.331 402 K HN 0.028 nan 8.250 nan 0.000 0.437 403 R N 1.707 122.271 120.500 0.106 0.000 2.288 403 R HA 0.265 3.712 4.340 -1.488 0.000 0.326 403 R C -1.326 175.051 176.300 0.129 0.000 0.959 403 R CA -0.497 55.677 56.100 0.123 0.000 0.834 403 R CB 0.824 31.201 30.300 0.128 0.000 1.157 403 R HN 0.350 nan 8.270 nan 0.000 0.470 404 V N 5.221 125.213 119.914 0.131 0.000 2.508 404 V HA 0.105 3.332 4.120 -1.488 0.000 0.281 404 V C 0.275 176.482 176.094 0.189 0.000 1.041 404 V CA -0.476 61.917 62.300 0.155 0.000 1.016 404 V CB 0.643 32.549 31.823 0.137 0.000 0.984 404 V HN 0.931 nan 8.190 nan 0.000 0.478 405 D N 3.506 124.050 120.400 0.240 0.000 2.354 405 D HA 0.007 3.754 4.640 -1.488 0.000 0.238 405 D C 1.411 177.830 176.300 0.197 0.000 1.250 405 D CA 0.242 54.375 54.000 0.222 0.000 0.911 405 D CB 0.488 41.442 40.800 0.258 0.000 1.163 405 D HN 0.525 nan 8.370 nan 0.000 0.456 406 S N -0.513 115.288 115.700 0.167 0.000 2.465 406 S HA -0.190 3.387 4.470 -1.488 0.000 0.241 406 S C 1.616 176.314 174.600 0.164 0.000 1.000 406 S CA 0.961 59.247 58.200 0.145 0.000 0.964 406 S CB -0.581 62.689 63.200 0.118 0.000 0.763 406 S HN 0.412 nan 8.310 nan 0.000 0.512 407 S N 0.532 116.370 115.700 0.229 0.000 2.458 407 S HA 0.438 4.015 4.470 -1.488 0.000 0.223 407 S C 1.570 176.333 174.600 0.273 0.000 1.019 407 S CA 0.529 58.910 58.200 0.303 0.000 0.937 407 S CB 0.032 63.499 63.200 0.445 0.000 0.788 407 S HN 1.049 nan 8.310 nan 0.000 0.511 408 G N -0.075 108.848 108.800 0.205 0.000 2.205 408 G HA2 -0.170 2.897 3.960 -1.488 0.000 0.180 408 G HA3 -0.170 2.897 3.960 -1.488 0.000 0.180 408 G C -0.322 174.580 174.900 0.004 0.000 1.004 408 G CA -0.746 44.352 45.100 -0.003 0.000 0.670 408 G HN 0.359 nan 8.290 nan 0.000 0.496 409 W N -0.293 121.162 121.300 0.259 0.000 2.316 409 W HA 0.694 4.456 4.660 -1.496 0.000 0.321 409 W C 0.216 176.954 176.519 0.365 0.000 1.203 409 W CA -0.344 57.208 57.345 0.343 0.000 1.214 409 W CB 1.814 31.476 29.460 0.336 0.000 1.169 409 W HN 0.364 nan 8.180 nan 0.000 0.561 410 V N 4.213 124.477 119.914 0.583 0.000 3.077 410 V HA 0.316 3.543 4.120 -1.488 0.000 0.299 410 V C -1.954 174.063 176.094 -0.127 0.000 1.276 410 V CA -1.205 61.220 62.300 0.208 0.000 0.993 410 V CB 1.789 33.592 31.823 -0.033 0.000 1.076 410 V HN 0.306 nan 8.190 nan 0.000 0.434 411 Y N 6.060 125.880 120.300 -0.800 0.000 2.504 411 Y HA 0.642 4.342 4.550 -1.416 0.000 0.351 411 Y C -0.428 175.134 175.900 -0.563 0.000 0.988 411 Y CA -0.242 57.247 58.100 -1.019 0.000 1.239 411 Y CB 1.129 38.779 38.460 -1.351 0.000 1.128 411 Y HN 0.675 nan 8.280 nan 0.000 0.525 412 L N 5.755 126.526 121.223 -0.754 0.000 2.357 412 L HA 0.439 3.886 4.340 -1.488 0.000 0.273 412 L C -0.621 176.031 176.870 -0.363 0.000 1.080 412 L CA -0.194 54.273 54.840 -0.620 0.000 0.803 412 L CB 1.374 43.121 42.059 -0.519 0.000 1.174 412 L HN 0.648 nan 8.230 nan 0.000 0.443 413 E N 1.717 121.889 120.200 -0.046 0.000 2.343 413 E HA 0.829 4.286 4.350 -1.488 0.000 0.270 413 E C -1.504 175.095 176.600 -0.002 0.000 0.895 413 E CA -1.061 55.352 56.400 0.022 0.000 0.767 413 E CB 2.115 31.880 29.700 0.109 0.000 1.248 413 E HN 0.646 nan 8.360 nan 0.000 0.440 414 A N 2.278 124.909 122.820 -0.315 0.000 2.486 414 A HA 0.676 4.103 4.320 -1.488 0.000 0.300 414 A C -2.702 174.713 177.584 -0.282 0.000 1.048 414 A CA -1.511 50.275 52.037 -0.419 0.000 0.696 414 A CB 1.456 19.854 19.000 -1.003 0.000 1.278 414 A HN 0.359 nan 8.150 nan 0.000 0.405 415 P HA 0.405 nan 4.420 nan 0.000 0.274 415 P C -2.796 174.093 177.300 -0.684 0.000 1.256 415 P CA -1.429 61.194 63.100 -0.795 0.000 0.795 415 P CB -0.105 31.209 31.700 -0.644 0.000 1.038 416 P HA 0.098 nan 4.420 nan 0.000 0.272 416 P C -0.561 176.563 177.300 -0.293 0.000 1.230 416 P CA 0.312 63.067 63.100 -0.574 0.000 0.788 416 P CB -0.003 31.235 31.700 -0.770 0.000 0.949 417 H N 1.507 120.454 119.070 -0.205 0.000 2.724 417 H HA 0.387 4.051 4.556 -1.488 0.000 0.278 417 H C -1.006 174.273 175.328 -0.082 0.000 1.159 417 H CA -0.038 55.949 56.048 -0.102 0.000 1.254 417 H CB -0.366 29.391 29.762 -0.010 0.000 1.412 417 H HN 0.101 nan 8.280 nan 0.000 0.488 418 D N 6.742 126.885 120.400 -0.428 0.000 3.118 418 D HA 0.101 3.848 4.640 -1.488 0.000 0.259 418 D C -2.067 174.022 176.300 -0.351 0.000 1.292 418 D CA -1.593 52.216 54.000 -0.317 0.000 0.784 418 D CB 0.922 41.635 40.800 -0.146 0.000 1.413 418 D HN 0.358 nan 8.370 nan 0.000 0.583 419 P HA -0.165 nan 4.420 nan 0.000 0.217 419 P C 1.303 178.459 177.300 -0.240 0.000 1.148 419 P CA 0.881 63.713 63.100 -0.447 0.000 0.828 419 P CB 0.287 31.912 31.700 -0.125 0.000 0.783 420 A N 0.033 122.783 122.820 -0.117 0.000 2.024 420 A HA -0.146 3.281 4.320 -1.488 0.000 0.220 420 A C 1.946 179.483 177.584 -0.078 0.000 1.164 420 A CA 1.431 53.443 52.037 -0.042 0.000 0.643 420 A CB -0.931 18.074 19.000 0.008 0.000 0.806 420 A HN 0.181 nan 8.150 nan 0.000 0.451 421 N N -1.396 117.231 118.700 -0.121 0.000 2.204 421 N HA 0.223 4.070 4.740 -1.488 0.000 0.219 421 N C 0.846 176.169 175.510 -0.311 0.000 1.151 421 N CA 0.843 53.832 53.050 -0.102 0.000 0.867 421 N CB 0.837 39.355 38.487 0.052 0.000 1.043 421 N HN 0.568 nan 8.380 nan 0.000 0.516 422 G N 0.631 109.134 108.800 -0.496 0.000 2.132 422 G HA2 -0.271 2.796 3.960 -1.488 0.000 0.234 422 G HA3 -0.271 2.796 3.960 -1.488 0.000 0.234 422 G C -0.671 173.453 174.900 -1.294 0.000 0.989 422 G CA -0.127 44.497 45.100 -0.794 0.000 0.676 422 G HN 0.315 nan 8.290 nan 0.000 0.522 423 Y N -0.531 119.225 120.300 -0.907 0.000 2.328 423 Y HA 0.608 4.264 4.550 -1.491 0.000 0.337 423 Y C 0.826 176.116 175.900 -1.016 0.000 0.966 423 Y CA -1.077 56.523 58.100 -0.833 0.000 1.136 423 Y CB 1.229 39.339 38.460 -0.583 0.000 1.170 423 Y HN 0.109 nan 8.280 nan 0.000 0.470 424 Y N 0.456 120.556 120.300 -0.333 0.000 2.457 424 Y HA 0.267 3.921 4.550 -1.494 0.000 0.263 424 Y C 1.749 177.661 175.900 0.020 0.000 1.164 424 Y CA 0.020 57.922 58.100 -0.331 0.000 1.274 424 Y CB 0.280 38.419 38.460 -0.535 0.000 1.097 424 Y HN 0.912 nan 8.280 nan 0.000 0.523 425 G N 0.444 109.262 108.800 0.029 0.000 2.176 425 G HA2 -0.303 2.764 3.960 -1.488 0.000 0.252 425 G HA3 -0.303 2.764 3.960 -1.488 0.000 0.252 425 G C -0.439 174.572 174.900 0.185 0.000 1.024 425 G CA 0.486 45.669 45.100 0.138 0.000 0.755 425 G HN 0.577 nan 8.290 nan 0.000 0.507 426 Y N -2.387 117.904 120.300 -0.015 0.000 2.604 426 Y HA 0.711 4.358 4.550 -1.505 0.000 0.331 426 Y C -0.438 175.437 175.900 -0.042 0.000 1.158 426 Y CA -1.161 56.933 58.100 -0.009 0.000 1.056 426 Y CB 0.587 39.075 38.460 0.047 0.000 1.330 426 Y HN 0.924 nan 8.280 nan 0.000 0.457 427 S N 1.189 116.956 115.700 0.111 0.000 2.549 427 S HA 0.908 4.485 4.470 -1.488 0.000 0.280 427 S C -1.825 172.820 174.600 0.075 0.000 1.109 427 S CA -0.791 57.385 58.200 -0.040 0.000 0.905 427 S CB 1.874 65.068 63.200 -0.010 0.000 1.081 427 S HN 0.925 nan 8.310 nan 0.000 0.477 428 V N 1.844 121.648 119.914 -0.184 0.000 2.638 428 V HA 0.644 3.872 4.120 -1.488 0.000 0.306 428 V C -1.446 174.487 176.094 -0.268 0.000 1.052 428 V CA -0.504 61.769 62.300 -0.045 0.000 0.885 428 V CB 1.308 33.168 31.823 0.062 0.000 0.999 428 V HN 0.991 nan 8.190 nan 0.000 0.424 429 W N 1.969 123.243 121.300 -0.044 0.000 2.882 429 W HA 0.875 4.660 4.660 -1.457 0.000 0.345 429 W C 0.246 176.674 176.519 -0.152 0.000 1.125 429 W CA -0.600 56.696 57.345 -0.080 0.000 1.167 429 W CB 1.906 31.228 29.460 -0.230 0.000 1.431 429 W HN 0.613 nan 8.180 nan 0.000 0.543 430 S N -0.548 115.250 115.700 0.164 0.000 2.656 430 S HA 0.430 4.008 4.470 -1.488 0.000 0.265 430 S C -1.657 173.052 174.600 0.182 0.000 1.132 430 S CA -0.955 57.240 58.200 -0.008 0.000 0.819 430 S CB -0.237 62.986 63.200 0.037 0.000 1.119 430 S HN 0.244 nan 8.310 nan 0.000 0.476 431 Y N 1.192 121.709 120.300 0.361 0.000 2.805 431 Y HA 0.114 3.781 4.550 -1.472 0.000 0.337 431 Y C 1.258 177.379 175.900 0.369 0.000 1.252 431 Y CA 0.140 58.448 58.100 0.347 0.000 1.515 431 Y CB -0.216 38.424 38.460 0.300 0.000 1.305 431 Y HN 0.535 nan 8.280 nan 0.000 0.600 432 c N 2.007 120.869 118.600 0.438 0.000 2.657 432 c HA 0.440 4.117 4.570 -1.488 0.000 0.404 432 c C 1.520 175.778 174.090 0.280 0.000 1.291 432 c CA 0.228 56.738 56.329 0.302 0.000 2.218 432 c CB 0.055 42.697 42.510 0.219 0.000 2.687 432 c HN 1.166 nan 8.230 nan 0.000 0.634 433 G N 1.435 110.358 108.800 0.204 0.000 2.136 433 G HA2 -0.209 2.858 3.960 -1.488 0.000 0.242 433 G HA3 -0.209 2.858 3.960 -1.488 0.000 0.242 433 G C 0.383 175.424 174.900 0.236 0.000 0.989 433 G CA 0.361 45.576 45.100 0.191 0.000 0.682 433 G HN 0.672 nan 8.290 nan 0.000 0.522 434 V N -0.379 119.748 119.914 0.355 0.000 2.488 434 V HA 0.498 3.726 4.120 -1.488 0.000 0.246 434 V C 1.778 178.074 176.094 0.335 0.000 1.046 434 V CA 2.488 64.979 62.300 0.317 0.000 1.053 434 V CB -0.112 31.886 31.823 0.291 0.000 0.679 434 V HN 1.753 nan 8.190 nan 0.000 0.458 435 G N 0.000 109.055 108.800 0.424 0.000 5.446 435 G HA2 0.000 3.067 3.960 -1.488 0.000 0.244 435 G HA3 0.000 3.067 3.960 -1.488 0.000 0.244 435 G CA 0.000 45.304 45.100 0.340 0.000 0.502 435 G HN 0.000 nan 8.290 nan 0.000 0.925