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 2dfa_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKVDLNADAG ESYGAFAYGH DREIFPLVSS ANLACGFHGG SPGRILEAVR DATA SEQUENCE LAKAHGVAVG AHPGFPDLVG FGRREMALSP EEVYADVLYQ IGALSAFLKA DATA SEQUENCE EGLPLHHVKP HGALYLKACR DRETARAIAL AVKAFDPGLP LVVLPGTVYE DATA SEQUENCE EEARKAGLRV VLEAFPERAY LRSGQLAPRS MPGSWITDPE EAARRALRMV DATA SEQUENCE LEGKVEALDG GEVAVRADTL CIHXXXPNAP EVARAVREAL EQAGVEVRAF VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.006 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 K N 1.843 122.249 120.400 0.010 0.000 2.395 2 K HA 0.910 5.231 4.320 0.001 0.000 0.247 2 K C -1.986 174.625 176.600 0.019 0.000 0.973 2 K CA -0.863 55.433 56.287 0.015 0.000 0.828 2 K CB 2.818 35.330 32.500 0.020 0.000 1.272 2 K HN 0.525 nan 8.250 nan 0.000 0.439 3 V N 0.470 120.397 119.914 0.022 0.000 3.147 3 V HA 0.298 4.419 4.120 0.001 0.000 0.299 3 V C -1.889 174.229 176.094 0.040 0.000 1.302 3 V CA -0.710 61.608 62.300 0.029 0.000 1.015 3 V CB 2.106 33.935 31.823 0.009 0.000 1.086 3 V HN 1.045 nan 8.190 nan 0.000 0.437 4 D N 4.567 125.011 120.400 0.074 0.000 2.177 4 D HA 0.333 4.974 4.640 0.001 0.000 0.247 4 D C -1.405 174.917 176.300 0.036 0.000 1.063 4 D CA -0.399 53.651 54.000 0.084 0.000 0.867 4 D CB 1.807 42.770 40.800 0.271 0.000 1.168 4 D HN 0.375 nan 8.370 nan 0.000 0.445 5 L N 3.980 125.200 121.223 -0.005 0.000 2.298 5 L HA 0.314 4.655 4.340 0.001 0.000 0.284 5 L C -0.233 176.609 176.870 -0.047 0.000 1.013 5 L CA -0.540 54.285 54.840 -0.024 0.000 0.824 5 L CB 0.862 42.906 42.059 -0.025 0.000 1.221 5 L HN 0.580 nan 8.230 nan 0.000 0.418 6 N N 3.119 121.792 118.700 -0.045 0.000 2.292 6 N HA 0.834 5.574 4.740 0.001 0.000 0.303 6 N C -1.240 174.237 175.510 -0.056 0.000 1.140 6 N CA -0.592 52.420 53.050 -0.063 0.000 0.788 6 N CB 2.488 40.950 38.487 -0.042 0.000 1.361 6 N HN 0.556 nan 8.380 nan 0.000 0.489 7 A N 0.746 123.522 122.820 -0.073 0.000 2.572 7 A HA 0.484 4.805 4.320 0.001 0.000 0.295 7 A C -1.559 175.991 177.584 -0.056 0.000 1.072 7 A CA -0.910 51.107 52.037 -0.034 0.000 0.691 7 A CB 1.027 20.026 19.000 -0.001 0.000 1.291 7 A HN 0.737 nan 8.150 nan 0.000 0.404 8 D N 0.535 120.927 120.400 -0.014 0.000 2.339 8 D HA 0.618 5.259 4.640 0.001 0.000 0.245 8 D C 0.331 176.707 176.300 0.127 0.000 1.115 8 D CA 1.003 54.992 54.000 -0.018 0.000 0.917 8 D CB 1.667 42.527 40.800 0.100 0.000 1.192 8 D HN 0.972 nan 8.370 nan 0.000 0.428 9 A N -0.803 122.117 122.820 0.167 0.000 2.564 9 A HA 0.640 4.960 4.320 0.001 0.000 0.291 9 A C 0.449 178.176 177.584 0.238 0.000 1.102 9 A CA -0.190 52.018 52.037 0.284 0.000 0.660 9 A CB 0.972 20.255 19.000 0.470 0.000 1.283 9 A HN 0.846 nan 8.150 nan 0.000 0.430 10 G N -0.348 108.583 108.800 0.218 0.000 2.225 10 G HA2 -0.227 3.734 3.960 0.001 0.000 0.267 10 G HA3 -0.227 3.734 3.960 0.001 0.000 0.267 10 G C 0.219 175.178 174.900 0.098 0.000 1.024 10 G CA 0.962 46.131 45.100 0.114 0.000 0.784 10 G HN 0.841 nan 8.290 nan 0.000 0.507 11 E N -0.053 120.258 120.200 0.186 0.000 2.489 11 E HA 0.121 4.471 4.350 0.001 0.000 0.193 11 E C 1.100 177.821 176.600 0.202 0.000 1.057 11 E CA 0.205 56.706 56.400 0.168 0.000 0.866 11 E CB 0.231 30.127 29.700 0.327 0.000 0.916 11 E HN 0.490 nan 8.360 nan 0.000 0.500 12 S N 0.830 116.660 115.700 0.217 0.000 2.573 12 S HA 0.047 4.517 4.470 0.001 0.000 0.277 12 S C -0.580 174.154 174.600 0.223 0.000 1.346 12 S CA 0.066 58.405 58.200 0.232 0.000 1.034 12 S CB 0.299 63.583 63.200 0.141 0.000 0.879 12 S HN 0.230 nan 8.310 nan 0.000 0.528 13 Y N 1.289 121.681 120.300 0.152 0.000 2.327 13 Y HA 0.488 5.039 4.550 0.001 0.000 0.325 13 Y C 0.652 176.652 175.900 0.166 0.000 0.999 13 Y CA 0.523 58.709 58.100 0.143 0.000 1.195 13 Y CB 0.415 38.973 38.460 0.164 0.000 1.132 13 Y HN 0.934 nan 8.280 nan 0.000 0.455 14 G N 3.387 112.032 108.800 -0.259 0.000 2.622 14 G HA2 -0.404 3.557 3.960 0.001 0.000 0.307 14 G HA3 -0.404 3.557 3.960 0.001 0.000 0.307 14 G C 1.085 175.902 174.900 -0.138 0.000 1.226 14 G CA 0.697 45.673 45.100 -0.207 0.000 0.997 14 G HN 1.444 nan 8.290 nan 0.000 0.551 15 A N -0.644 122.018 122.820 -0.264 0.000 2.167 15 A HA 0.508 4.829 4.320 0.001 0.000 0.214 15 A C 0.940 178.338 177.584 -0.308 0.000 1.151 15 A CA 1.081 52.922 52.037 -0.328 0.000 0.735 15 A CB -0.225 18.508 19.000 -0.445 0.000 0.802 15 A HN 0.687 nan 8.150 nan 0.000 0.467 16 F N 1.288 121.285 119.950 0.078 0.000 2.509 16 F HA 0.494 5.021 4.527 0.001 0.000 0.350 16 F C 0.993 176.856 175.800 0.105 0.000 1.220 16 F CA -0.851 57.208 58.000 0.098 0.000 1.151 16 F CB -0.252 38.833 39.000 0.141 0.000 1.379 16 F HN 0.186 nan 8.300 nan 0.000 0.610 17 A N 3.798 126.731 122.820 0.189 0.000 2.477 17 A HA 0.350 4.670 4.320 0.001 0.000 0.246 17 A C -1.177 176.513 177.584 0.177 0.000 1.078 17 A CA 0.036 52.148 52.037 0.126 0.000 0.770 17 A CB 0.013 19.031 19.000 0.030 0.000 1.011 17 A HN 0.685 nan 8.150 nan 0.000 0.494 18 Y N 0.977 121.285 120.300 0.014 0.000 2.504 18 Y HA 0.523 5.074 4.550 0.001 0.000 0.344 18 Y C 0.538 176.403 175.900 -0.058 0.000 1.023 18 Y CA 0.578 58.666 58.100 -0.020 0.000 1.020 18 Y CB 1.690 40.177 38.460 0.044 0.000 1.282 18 Y HN 1.799 nan 8.280 nan 0.000 0.454 19 G N 3.118 111.538 108.800 -0.632 0.000 2.681 19 G HA2 -0.234 3.726 3.960 0.001 0.000 0.220 19 G HA3 -0.234 3.726 3.960 0.001 0.000 0.220 19 G C -1.116 173.453 174.900 -0.553 0.000 1.353 19 G CA 0.061 44.920 45.100 -0.402 0.000 0.872 19 G HN 0.998 nan 8.290 nan 0.000 0.557 20 H N -0.064 119.004 119.070 -0.003 0.000 2.716 20 H HA 0.363 4.920 4.556 0.001 0.000 0.230 20 H C 0.678 176.024 175.328 0.029 0.000 1.401 20 H CA -0.002 56.045 56.048 -0.002 0.000 1.168 20 H CB 0.556 30.318 29.762 -0.001 0.000 1.935 20 H HN 0.385 nan 8.280 nan 0.000 0.538 21 D N 0.896 121.343 120.400 0.078 0.000 2.149 21 D HA -0.180 4.461 4.640 0.001 0.000 0.194 21 D C 1.841 178.066 176.300 -0.126 0.000 1.001 21 D CA 1.292 55.304 54.000 0.021 0.000 0.849 21 D CB 0.190 40.846 40.800 -0.239 0.000 0.939 21 D HN 0.420 nan 8.370 nan 0.000 0.449 22 R N 0.221 120.634 120.500 -0.145 0.000 2.105 22 R HA -0.124 4.217 4.340 0.001 0.000 0.239 22 R C 2.055 178.325 176.300 -0.050 0.000 1.135 22 R CA 1.157 57.173 56.100 -0.139 0.000 0.967 22 R CB -0.089 30.169 30.300 -0.070 0.000 0.861 22 R HN 0.188 nan 8.270 nan 0.000 0.442 23 E N -0.110 120.111 120.200 0.035 0.000 2.170 23 E HA 0.004 4.355 4.350 0.001 0.000 0.191 23 E C 1.719 178.357 176.600 0.064 0.000 0.981 23 E CA 0.578 57.006 56.400 0.048 0.000 0.830 23 E CB 0.127 29.859 29.700 0.054 0.000 0.775 23 E HN 0.174 nan 8.360 nan 0.000 0.470 24 I N -0.096 120.552 120.570 0.129 0.000 2.400 24 I HA -0.093 4.077 4.170 0.001 0.000 0.248 24 I C 1.570 177.775 176.117 0.147 0.000 1.109 24 I CA 0.798 62.185 61.300 0.146 0.000 1.425 24 I CB -0.684 37.433 38.000 0.195 0.000 1.094 24 I HN 0.052 nan 8.210 nan 0.000 0.425 25 F N 2.362 122.229 119.950 -0.140 0.000 2.154 25 F HA -0.129 4.399 4.527 0.001 0.000 0.301 25 F C -0.232 175.444 175.800 -0.206 0.000 1.087 25 F CA 1.418 59.292 58.000 -0.210 0.000 1.274 25 F CB -2.374 36.406 39.000 -0.367 0.000 1.009 25 F HN 0.181 nan 8.300 nan 0.000 0.485 26 P HA -0.063 nan 4.420 nan 0.000 0.237 26 P C 1.282 178.619 177.300 0.062 0.000 1.178 26 P CA 1.323 64.472 63.100 0.081 0.000 0.766 26 P CB -0.046 31.725 31.700 0.119 0.000 0.876 27 L N -1.126 120.113 121.223 0.026 0.000 2.537 27 L HA 0.136 4.477 4.340 0.001 0.000 0.224 27 L C 1.346 178.209 176.870 -0.013 0.000 1.065 27 L CA 0.045 54.893 54.840 0.014 0.000 0.860 27 L CB 0.079 42.148 42.059 0.017 0.000 1.086 27 L HN -0.188 nan 8.230 nan 0.000 0.482 28 V N -3.260 116.624 119.914 -0.049 0.000 2.966 28 V HA 0.441 4.561 4.120 0.001 0.000 0.317 28 V C 1.055 177.081 176.094 -0.112 0.000 1.070 28 V CA 0.030 62.278 62.300 -0.087 0.000 1.008 28 V CB 1.629 33.371 31.823 -0.135 0.000 1.070 28 V HN 0.196 nan 8.190 nan 0.000 0.457 29 S N 0.187 115.814 115.700 -0.121 0.000 2.497 29 S HA 0.262 4.732 4.470 0.001 0.000 0.218 29 S C 0.758 175.214 174.600 -0.241 0.000 1.023 29 S CA 0.363 58.474 58.200 -0.149 0.000 0.913 29 S CB -0.315 62.814 63.200 -0.119 0.000 0.800 29 S HN 1.636 nan 8.310 nan 0.000 0.505 30 S N 0.215 115.773 115.700 -0.237 0.000 2.564 30 S HA 0.879 5.350 4.470 0.001 0.000 0.274 30 S C -0.870 173.613 174.600 -0.196 0.000 1.124 30 S CA -0.538 57.508 58.200 -0.258 0.000 0.869 30 S CB 1.715 64.732 63.200 -0.305 0.000 1.105 30 S HN 0.835 nan 8.310 nan 0.000 0.472 31 A N 1.826 124.558 122.820 -0.147 0.000 2.435 31 A HA 0.791 5.111 4.320 0.001 0.000 0.304 31 A C -1.136 176.444 177.584 -0.007 0.000 1.064 31 A CA -1.007 50.922 52.037 -0.181 0.000 0.727 31 A CB 1.114 19.837 19.000 -0.462 0.000 1.284 31 A HN 0.795 nan 8.150 nan 0.000 0.415 32 N N 1.903 120.572 118.700 -0.052 0.000 2.501 32 N HA 0.409 5.149 4.740 0.001 0.000 0.245 32 N C -1.422 174.059 175.510 -0.050 0.000 0.974 32 N CA -0.282 52.715 53.050 -0.088 0.000 0.941 32 N CB 1.451 39.699 38.487 -0.398 0.000 1.122 32 N HN 0.389 nan 8.380 nan 0.000 0.507 33 L N 1.679 122.919 121.223 0.029 0.000 2.292 33 L HA 0.410 4.751 4.340 0.001 0.000 0.284 33 L C 0.923 177.863 176.870 0.115 0.000 1.065 33 L CA -0.585 54.302 54.840 0.078 0.000 0.806 33 L CB 0.828 42.914 42.059 0.045 0.000 1.175 33 L HN 0.505 nan 8.230 nan 0.000 0.431 34 A N 2.424 125.300 122.820 0.093 0.000 2.466 34 A HA 0.220 4.541 4.320 0.001 0.000 0.238 34 A C 0.527 178.077 177.584 -0.057 0.000 1.074 34 A CA -0.159 51.863 52.037 -0.025 0.000 0.774 34 A CB 0.016 18.830 19.000 -0.310 0.000 1.015 34 A HN 0.907 nan 8.150 nan 0.000 0.498 35 C N 0.797 120.056 119.300 -0.068 0.000 2.742 35 C HA 0.581 5.041 4.460 0.001 0.000 0.283 35 C C 1.585 176.645 174.990 0.118 0.000 1.451 35 C CA -0.008 59.009 59.018 -0.002 0.000 1.785 35 C CB -0.948 26.768 27.740 -0.041 0.000 2.664 35 C HN 1.693 nan 8.230 nan 0.000 0.544 36 G N 0.369 109.224 108.800 0.093 0.000 2.175 36 G HA2 -0.288 3.673 3.960 0.001 0.000 0.244 36 G HA3 -0.288 3.673 3.960 0.001 0.000 0.244 36 G C 0.337 175.444 174.900 0.345 0.000 0.982 36 G CA 0.365 45.616 45.100 0.251 0.000 0.641 36 G HN 0.368 nan 8.290 nan 0.000 0.527 37 F N 0.529 120.438 119.950 -0.067 0.000 2.274 37 F HA 0.250 4.777 4.527 0.001 0.000 0.288 37 F C 2.427 178.172 175.800 -0.092 0.000 1.069 37 F CA 1.429 59.404 58.000 -0.042 0.000 1.343 37 F CB -0.388 38.627 39.000 0.026 0.000 1.089 37 F HN 0.509 nan 8.300 nan 0.000 0.517 38 H N -1.889 117.169 119.070 -0.020 0.000 2.652 38 H HA 0.567 5.124 4.556 0.001 0.000 0.274 38 H C 0.684 175.793 175.328 -0.365 0.000 1.021 38 H CA 0.866 56.762 56.048 -0.253 0.000 1.187 38 H CB 0.471 29.973 29.762 -0.434 0.000 1.505 38 H HN 0.223 nan 8.280 nan 0.000 0.530 39 G N -0.996 107.392 108.800 -0.686 0.000 2.315 39 G HA2 0.360 4.321 3.960 0.001 0.000 0.294 39 G HA3 0.360 4.321 3.960 0.001 0.000 0.294 39 G C -0.408 174.390 174.900 -0.170 0.000 1.300 39 G CA -0.024 44.879 45.100 -0.329 0.000 0.843 39 G HN 0.757 nan 8.290 nan 0.000 0.527 40 G N -0.490 108.330 108.800 0.033 0.000 2.531 40 G HA2 0.263 4.223 3.960 0.001 0.000 0.283 40 G HA3 0.263 4.223 3.960 0.001 0.000 0.283 40 G C 0.461 175.362 174.900 0.001 0.000 1.068 40 G CA 0.880 45.975 45.100 -0.008 0.000 1.273 40 G HN 2.194 nan 8.290 nan 0.000 0.532 41 S N 1.191 116.830 115.700 -0.103 0.000 2.589 41 S HA 0.561 5.031 4.470 0.001 0.000 0.265 41 S C -0.404 174.090 174.600 -0.178 0.000 1.342 41 S CA -0.491 57.538 58.200 -0.285 0.000 1.005 41 S CB 1.569 64.354 63.200 -0.692 0.000 0.909 41 S HN 0.151 nan 8.310 nan 0.000 0.555 42 P HA -0.087 nan 4.420 nan 0.000 0.216 42 P C 1.748 178.945 177.300 -0.171 0.000 1.157 42 P CA 1.899 64.972 63.100 -0.045 0.000 0.880 42 P CB -0.521 31.264 31.700 0.142 0.000 0.791 43 G N -0.468 108.265 108.800 -0.113 0.000 2.422 43 G HA2 -0.235 3.725 3.960 0.001 0.000 0.218 43 G HA3 -0.235 3.725 3.960 0.001 0.000 0.218 43 G C 1.645 176.450 174.900 -0.158 0.000 1.146 43 G CA 0.477 45.515 45.100 -0.104 0.000 0.769 43 G HN 0.150 nan 8.290 nan 0.000 0.547 44 R N 0.116 120.512 120.500 -0.174 0.000 2.115 44 R HA 0.146 4.486 4.340 0.001 0.000 0.226 44 R C 2.518 178.699 176.300 -0.199 0.000 1.100 44 R CA 0.380 56.392 56.100 -0.147 0.000 0.980 44 R CB -0.640 29.601 30.300 -0.097 0.000 0.875 44 R HN 0.447 nan 8.270 nan 0.000 0.445 45 I N 0.620 120.990 120.570 -0.334 0.000 2.202 45 I HA -0.272 3.899 4.170 0.001 0.000 0.242 45 I C 2.322 178.123 176.117 -0.526 0.000 1.091 45 I CA 0.783 61.802 61.300 -0.468 0.000 1.368 45 I CB -0.321 37.217 38.000 -0.770 0.000 1.058 45 I HN 0.045 nan 8.210 nan 0.000 0.410 46 L N 1.198 122.020 121.223 -0.668 0.000 2.042 46 L HA -0.260 4.081 4.340 0.001 0.000 0.210 46 L C 2.463 179.266 176.870 -0.112 0.000 1.076 46 L CA 2.015 56.682 54.840 -0.288 0.000 0.749 46 L CB -0.759 41.281 42.059 -0.032 0.000 0.893 46 L HN 0.296 nan 8.230 nan 0.000 0.432 47 E N -0.680 119.444 120.200 -0.126 0.000 2.077 47 E HA -0.237 4.114 4.350 0.001 0.000 0.193 47 E C 2.050 178.592 176.600 -0.096 0.000 0.989 47 E CA 1.215 57.562 56.400 -0.090 0.000 0.800 47 E CB -0.199 29.443 29.700 -0.097 0.000 0.746 47 E HN 0.601 nan 8.360 nan 0.000 0.452 48 A N 0.563 123.323 122.820 -0.100 0.000 1.930 48 A HA -0.100 4.220 4.320 0.001 0.000 0.217 48 A C 2.394 180.021 177.584 0.072 0.000 1.175 48 A CA 1.304 53.309 52.037 -0.053 0.000 0.627 48 A CB -0.543 18.477 19.000 0.034 0.000 0.815 48 A HN 0.236 nan 8.150 nan 0.000 0.443 49 V N -0.036 119.903 119.914 0.041 0.000 2.358 49 V HA -0.249 3.872 4.120 0.001 0.000 0.246 49 V C 2.632 178.789 176.094 0.105 0.000 1.047 49 V CA 2.182 64.540 62.300 0.096 0.000 1.035 49 V CB -0.781 31.093 31.823 0.084 0.000 0.658 49 V HN 0.525 nan 8.190 nan 0.000 0.452 50 R N -0.634 119.901 120.500 0.059 0.000 2.081 50 R HA -0.143 4.197 4.340 0.001 0.000 0.235 50 R C 2.234 178.577 176.300 0.072 0.000 1.131 50 R CA 1.449 57.583 56.100 0.056 0.000 0.960 50 R CB -0.523 29.793 30.300 0.027 0.000 0.856 50 R HN 0.358 nan 8.270 nan 0.000 0.436 51 L N 0.758 122.000 121.223 0.033 0.000 2.017 51 L HA -0.104 4.237 4.340 0.001 0.000 0.208 51 L C 2.270 179.322 176.870 0.304 0.000 1.073 51 L CA 1.961 56.819 54.840 0.031 0.000 0.745 51 L CB -0.653 41.181 42.059 -0.375 0.000 0.894 51 L HN 0.136 nan 8.230 nan 0.000 0.432 52 A N -0.582 122.511 122.820 0.455 0.000 1.883 52 A HA -0.293 4.028 4.320 0.001 0.000 0.217 52 A C 2.463 180.213 177.584 0.276 0.000 1.186 52 A CA 2.111 54.469 52.037 0.535 0.000 0.624 52 A CB -0.680 18.545 19.000 0.376 0.000 0.822 52 A HN 0.509 nan 8.150 nan 0.000 0.444 53 K N -0.340 120.171 120.400 0.185 0.000 2.057 53 K HA -0.104 4.217 4.320 0.001 0.000 0.207 53 K C 2.113 178.767 176.600 0.089 0.000 1.049 53 K CA 1.294 57.646 56.287 0.108 0.000 0.931 53 K CB -0.350 32.199 32.500 0.081 0.000 0.714 53 K HN 0.362 nan 8.250 nan 0.000 0.440 54 A N 0.298 123.178 122.820 0.100 0.000 1.972 54 A HA -0.157 4.163 4.320 0.001 0.000 0.219 54 A C 1.171 178.697 177.584 -0.097 0.000 1.169 54 A CA 1.602 53.638 52.037 -0.002 0.000 0.635 54 A CB -0.606 18.386 19.000 -0.014 0.000 0.810 54 A HN 0.486 nan 8.150 nan 0.000 0.446 55 H N -1.553 117.573 119.070 0.092 0.000 2.549 55 H HA 0.385 4.942 4.556 0.001 0.000 0.279 55 H C 1.375 176.732 175.328 0.049 0.000 1.018 55 H CA 0.259 56.360 56.048 0.089 0.000 1.175 55 H CB 0.136 29.995 29.762 0.162 0.000 1.485 55 H HN 0.550 nan 8.280 nan 0.000 0.543 56 G N 0.968 109.832 108.800 0.107 0.000 2.273 56 G HA2 -0.276 3.684 3.960 0.001 0.000 0.280 56 G HA3 -0.276 3.684 3.960 0.001 0.000 0.280 56 G C -0.155 174.749 174.900 0.008 0.000 1.047 56 G CA 0.463 45.588 45.100 0.042 0.000 0.869 56 G HN 0.261 nan 8.290 nan 0.000 0.502 57 V N 0.362 120.287 119.914 0.018 0.000 2.481 57 V HA 0.726 4.846 4.120 0.001 0.000 0.286 57 V C 0.962 176.971 176.094 -0.142 0.000 1.042 57 V CA -0.353 61.887 62.300 -0.099 0.000 0.928 57 V CB 1.564 33.276 31.823 -0.185 0.000 0.986 57 V HN 1.052 nan 8.190 nan 0.000 0.462 58 A N 4.907 127.572 122.820 -0.259 0.000 2.401 58 A HA 0.587 4.908 4.320 0.001 0.000 0.259 58 A C -0.299 177.169 177.584 -0.193 0.000 1.103 58 A CA -0.187 51.649 52.037 -0.334 0.000 0.789 58 A CB 0.398 18.873 19.000 -0.876 0.000 1.035 58 A HN 0.670 nan 8.150 nan 0.000 0.491 59 V N 2.368 122.243 119.914 -0.066 0.000 2.435 59 V HA 0.696 4.816 4.120 0.001 0.000 0.290 59 V C 0.831 176.889 176.094 -0.061 0.000 1.030 59 V CA 0.217 62.502 62.300 -0.025 0.000 0.881 59 V CB 1.492 33.319 31.823 0.008 0.000 0.983 59 V HN 1.191 nan 8.190 nan 0.000 0.445 60 G N 2.471 111.109 108.800 -0.270 0.000 2.569 60 G HA2 0.741 4.702 3.960 0.001 0.000 0.300 60 G HA3 0.741 4.702 3.960 0.001 0.000 0.300 60 G C -0.731 173.951 174.900 -0.362 0.000 1.269 60 G CA -0.455 44.178 45.100 -0.778 0.000 0.959 60 G HN 1.020 nan 8.290 nan 0.000 0.478 61 A N -0.228 122.438 122.820 -0.256 0.000 2.327 61 A HA 0.560 4.880 4.320 0.001 0.000 0.283 61 A C -0.447 177.167 177.584 0.050 0.000 1.127 61 A CA -0.401 51.587 52.037 -0.082 0.000 0.810 61 A CB 0.628 19.565 19.000 -0.105 0.000 1.066 61 A HN 0.782 nan 8.150 nan 0.000 0.492 62 H N 2.853 121.907 119.070 -0.027 0.000 2.317 62 H HA 0.367 4.924 4.556 0.001 0.000 0.231 62 H C -2.634 172.718 175.328 0.040 0.000 1.442 62 H CA -2.417 53.649 56.048 0.030 0.000 1.336 62 H CB 0.368 30.169 29.762 0.066 0.000 1.533 62 H HN 0.426 nan 8.280 nan 0.000 0.522 63 P HA 0.292 nan 4.420 nan 0.000 0.271 63 P C 0.276 177.456 177.300 -0.199 0.000 1.218 63 P CA 0.144 63.163 63.100 -0.135 0.000 0.780 63 P CB 2.085 33.680 31.700 -0.175 0.000 0.901 64 G N 1.303 110.018 108.800 -0.142 0.000 2.866 64 G HA2 0.538 4.498 3.960 0.001 0.000 0.289 64 G HA3 0.538 4.498 3.960 0.001 0.000 0.289 64 G C -1.264 173.647 174.900 0.018 0.000 1.396 64 G CA -0.661 44.343 45.100 -0.160 0.000 0.848 64 G HN 0.206 nan 8.290 nan 0.000 0.515 65 F N 1.062 121.049 119.950 0.060 0.000 2.490 65 F HA 0.318 4.845 4.527 0.001 0.000 0.336 65 F C -1.235 174.699 175.800 0.224 0.000 1.178 65 F CA -1.892 56.176 58.000 0.112 0.000 1.301 65 F CB 0.850 39.867 39.000 0.029 0.000 1.175 65 F HN 0.035 nan 8.300 nan 0.000 0.593 66 P HA 0.074 nan 4.420 nan 0.000 0.238 66 P C -0.970 176.335 177.300 0.008 0.000 1.794 66 P CA 0.145 63.307 63.100 0.103 0.000 1.088 66 P CB 0.235 31.888 31.700 -0.078 0.000 1.923 67 D N 2.544 122.975 120.400 0.053 0.000 2.586 67 D HA 0.056 4.696 4.640 0.001 0.000 0.254 67 D C 0.677 176.974 176.300 -0.005 0.000 1.248 67 D CA -0.461 53.541 54.000 0.004 0.000 0.843 67 D CB 0.393 41.214 40.800 0.035 0.000 1.332 67 D HN -0.105 nan 8.370 nan 0.000 0.523 68 L N 2.839 124.009 121.223 -0.089 0.000 1.994 68 L HA -0.008 4.332 4.340 0.001 0.000 0.208 68 L C 2.054 178.859 176.870 -0.109 0.000 1.071 68 L CA 1.753 56.502 54.840 -0.153 0.000 0.745 68 L CB -0.663 41.204 42.059 -0.320 0.000 0.892 68 L HN 0.354 nan 8.230 nan 0.000 0.431 69 V N -0.169 119.675 119.914 -0.116 0.000 2.469 69 V HA -0.168 3.953 4.120 0.001 0.000 0.251 69 V C 2.114 178.190 176.094 -0.030 0.000 1.064 69 V CA 1.917 64.158 62.300 -0.099 0.000 1.066 69 V CB -0.681 31.085 31.823 -0.095 0.000 0.667 69 V HN 0.634 nan 8.190 nan 0.000 0.461 70 G N -2.514 106.292 108.800 0.011 0.000 3.042 70 G HA2 -0.065 3.895 3.960 0.001 0.000 0.212 70 G HA3 -0.065 3.895 3.960 0.001 0.000 0.212 70 G C 0.735 175.748 174.900 0.189 0.000 1.166 70 G CA 0.188 45.325 45.100 0.063 0.000 0.767 70 G HN 0.541 nan 8.290 nan 0.000 0.546 71 F N 0.169 120.107 119.950 -0.020 0.000 3.084 71 F HA -0.262 4.266 4.527 0.001 0.000 0.286 71 F C 1.563 177.478 175.800 0.191 0.000 0.855 71 F CA 0.702 58.722 58.000 0.033 0.000 1.091 71 F CB -1.116 37.868 39.000 -0.026 0.000 1.177 71 F HN 0.688 nan 8.300 nan 0.000 0.542 72 G N 0.861 109.744 108.800 0.137 0.000 2.233 72 G HA2 -0.384 3.577 3.960 0.001 0.000 0.270 72 G HA3 -0.384 3.577 3.960 0.001 0.000 0.270 72 G C 0.987 175.943 174.900 0.092 0.000 1.011 72 G CA 0.456 45.644 45.100 0.148 0.000 0.762 72 G HN 0.534 nan 8.290 nan 0.000 0.511 73 R N -0.574 120.000 120.500 0.124 0.000 2.334 73 R HA 0.146 4.486 4.340 0.001 0.000 0.216 73 R C 1.030 177.367 176.300 0.062 0.000 0.905 73 R CA 0.105 56.244 56.100 0.064 0.000 1.064 73 R CB 0.351 30.726 30.300 0.124 0.000 1.046 73 R HN 0.476 nan 8.270 nan 0.000 0.508 74 R N 1.370 121.922 120.500 0.085 0.000 2.445 74 R HA 0.148 4.489 4.340 0.001 0.000 0.308 74 R C -0.290 176.018 176.300 0.014 0.000 0.961 74 R CA -0.824 55.295 56.100 0.033 0.000 0.862 74 R CB 1.718 32.013 30.300 -0.009 0.000 1.144 74 R HN -0.124 nan 8.270 nan 0.000 0.447 75 E N 3.548 123.746 120.200 -0.005 0.000 2.465 75 E HA -0.040 4.310 4.350 0.001 0.000 0.260 75 E C -0.816 175.596 176.600 -0.313 0.000 0.980 75 E CA 0.879 57.247 56.400 -0.054 0.000 0.927 75 E CB 0.560 30.248 29.700 -0.020 0.000 0.934 75 E HN 0.393 nan 8.360 nan 0.000 0.459 76 M N 3.538 122.709 119.600 -0.715 0.000 2.327 76 M HA 0.422 4.903 4.480 0.001 0.000 0.298 76 M C -0.583 175.429 176.300 -0.480 0.000 1.065 76 M CA -1.001 53.867 55.300 -0.719 0.000 0.916 76 M CB 2.327 34.272 32.600 -1.091 0.000 1.630 76 M HN 0.634 nan 8.290 nan 0.000 0.442 77 A N 3.823 126.493 122.820 -0.249 0.000 3.046 77 A HA 0.376 4.697 4.320 0.001 0.000 0.259 77 A C -0.314 177.220 177.584 -0.083 0.000 1.843 77 A CA -0.173 51.789 52.037 -0.124 0.000 1.451 77 A CB -0.990 17.959 19.000 -0.084 0.000 1.025 77 A HN 0.633 nan 8.150 nan 0.000 0.625 78 L N 1.497 122.684 121.223 -0.059 0.000 2.397 78 L HA 0.250 4.591 4.340 0.001 0.000 0.271 78 L C 1.210 178.116 176.870 0.059 0.000 1.148 78 L CA 0.655 55.513 54.840 0.031 0.000 0.825 78 L CB 1.229 43.379 42.059 0.152 0.000 1.117 78 L HN 0.585 nan 8.230 nan 0.000 0.456 79 S N 4.276 120.008 115.700 0.052 0.000 2.603 79 S HA 0.340 4.810 4.470 0.001 0.000 0.268 79 S C -1.691 172.953 174.600 0.073 0.000 1.317 79 S CA -0.921 57.309 58.200 0.049 0.000 1.012 79 S CB 0.592 63.814 63.200 0.038 0.000 0.926 79 S HN 0.583 nan 8.310 nan 0.000 0.539 80 P HA -0.110 nan 4.420 nan 0.000 0.218 80 P C 0.850 178.211 177.300 0.101 0.000 1.148 80 P CA 1.256 64.401 63.100 0.074 0.000 0.822 80 P CB 0.005 31.730 31.700 0.042 0.000 0.784 81 E N 0.605 120.852 120.200 0.078 0.000 2.077 81 E HA -0.177 4.173 4.350 0.001 0.000 0.193 81 E C 2.094 178.795 176.600 0.168 0.000 0.989 81 E CA 1.310 57.771 56.400 0.101 0.000 0.800 81 E CB -0.755 28.982 29.700 0.062 0.000 0.746 81 E HN 0.460 nan 8.360 nan 0.000 0.452 82 E N -0.026 120.253 120.200 0.130 0.000 2.106 82 E HA -0.123 4.228 4.350 0.001 0.000 0.192 82 E C 2.092 178.787 176.600 0.159 0.000 0.984 82 E CA 1.030 57.511 56.400 0.135 0.000 0.806 82 E CB -0.003 29.759 29.700 0.104 0.000 0.750 82 E HN 0.051 nan 8.360 nan 0.000 0.458 83 V N 0.908 120.920 119.914 0.163 0.000 2.295 83 V HA -0.289 3.832 4.120 0.001 0.000 0.246 83 V C 2.077 178.251 176.094 0.133 0.000 1.049 83 V CA 1.973 64.359 62.300 0.143 0.000 1.024 83 V CB -0.582 31.315 31.823 0.124 0.000 0.648 83 V HN 0.318 nan 8.190 nan 0.000 0.447 84 Y N 1.453 121.781 120.300 0.046 0.000 2.128 84 Y HA -0.287 4.263 4.550 0.001 0.000 0.284 84 Y C 2.374 178.306 175.900 0.053 0.000 1.154 84 Y CA 1.932 60.059 58.100 0.044 0.000 1.149 84 Y CB -0.609 37.880 38.460 0.049 0.000 0.976 84 Y HN 0.149 nan 8.280 nan 0.000 0.505 85 A N -0.020 122.874 122.820 0.123 0.000 1.898 85 A HA -0.166 4.154 4.320 0.001 0.000 0.216 85 A C 1.902 179.501 177.584 0.026 0.000 1.181 85 A CA 1.927 53.992 52.037 0.047 0.000 0.620 85 A CB -0.856 18.239 19.000 0.159 0.000 0.819 85 A HN 0.543 nan 8.150 nan 0.000 0.442 86 D N -0.346 120.083 120.400 0.049 0.000 2.117 86 D HA -0.093 4.548 4.640 0.001 0.000 0.197 86 D C 2.036 178.218 176.300 -0.196 0.000 0.987 86 D CA 1.337 55.336 54.000 -0.002 0.000 0.829 86 D CB -0.375 40.488 40.800 0.106 0.000 0.961 86 D HN 0.199 nan 8.370 nan 0.000 0.460 87 V N 0.803 120.619 119.914 -0.164 0.000 2.358 87 V HA -0.181 3.940 4.120 0.001 0.000 0.246 87 V C 2.616 178.573 176.094 -0.228 0.000 1.047 87 V CA 1.006 63.182 62.300 -0.206 0.000 1.035 87 V CB -0.382 31.356 31.823 -0.142 0.000 0.658 87 V HN 0.218 nan 8.190 nan 0.000 0.452 88 L N -1.303 119.772 121.223 -0.245 0.000 2.012 88 L HA -0.242 4.099 4.340 0.001 0.000 0.210 88 L C 2.495 179.266 176.870 -0.164 0.000 1.073 88 L CA 2.207 56.898 54.840 -0.248 0.000 0.748 88 L CB -0.587 41.295 42.059 -0.294 0.000 0.891 88 L HN 0.425 nan 8.230 nan 0.000 0.431 89 Y N 0.774 120.960 120.300 -0.190 0.000 2.114 89 Y HA -0.355 4.196 4.550 0.001 0.000 0.282 89 Y C 2.706 178.503 175.900 -0.171 0.000 1.165 89 Y CA 1.961 59.995 58.100 -0.111 0.000 1.148 89 Y CB -0.247 38.212 38.460 -0.002 0.000 0.972 89 Y HN 0.221 nan 8.280 nan 0.000 0.504 90 Q N -0.262 119.505 119.800 -0.055 0.000 2.046 90 Q HA -0.157 4.184 4.340 0.001 0.000 0.200 90 Q C 2.390 178.267 176.000 -0.206 0.000 0.975 90 Q CA 1.974 57.681 55.803 -0.160 0.000 0.836 90 Q CB -0.193 28.323 28.738 -0.370 0.000 0.896 90 Q HN 0.549 nan 8.270 nan 0.000 0.428 91 I N 0.439 120.824 120.570 -0.308 0.000 2.208 91 I HA -0.229 3.941 4.170 0.001 0.000 0.245 91 I C 2.325 178.116 176.117 -0.544 0.000 1.097 91 I CA 1.223 62.250 61.300 -0.455 0.000 1.363 91 I CB -0.619 36.981 38.000 -0.667 0.000 1.051 91 I HN 0.303 nan 8.210 nan 0.000 0.413 92 G N 0.415 108.910 108.800 -0.509 0.000 2.421 92 G HA2 -0.245 3.715 3.960 0.001 0.000 0.216 92 G HA3 -0.245 3.715 3.960 0.001 0.000 0.216 92 G C 1.870 176.667 174.900 -0.171 0.000 1.171 92 G CA 0.839 45.756 45.100 -0.306 0.000 0.775 92 G HN 0.494 nan 8.290 nan 0.000 0.543 93 A N 0.517 123.225 122.820 -0.187 0.000 1.883 93 A HA 0.000 4.321 4.320 0.001 0.000 0.217 93 A C 2.379 180.026 177.584 0.106 0.000 1.186 93 A CA 1.824 53.821 52.037 -0.067 0.000 0.624 93 A CB -0.537 18.453 19.000 -0.015 0.000 0.822 93 A HN 0.496 nan 8.150 nan 0.000 0.444 94 L N -0.003 121.269 121.223 0.081 0.000 2.046 94 L HA -0.084 4.257 4.340 0.001 0.000 0.208 94 L C 2.413 179.377 176.870 0.157 0.000 1.077 94 L CA 2.552 57.493 54.840 0.168 0.000 0.747 94 L CB -0.710 41.368 42.059 0.033 0.000 0.896 94 L HN 0.273 nan 8.230 nan 0.000 0.432 95 S N -0.157 115.569 115.700 0.044 0.000 2.419 95 S HA -0.152 4.319 4.470 0.001 0.000 0.235 95 S C 2.075 176.718 174.600 0.070 0.000 1.019 95 S CA 0.985 59.241 58.200 0.092 0.000 0.982 95 S CB -0.550 62.768 63.200 0.198 0.000 0.789 95 S HN 0.693 nan 8.310 nan 0.000 0.490 96 A N 0.718 123.532 122.820 -0.011 0.000 1.898 96 A HA 0.009 4.330 4.320 0.001 0.000 0.216 96 A C 1.764 179.225 177.584 -0.205 0.000 1.181 96 A CA 1.149 53.094 52.037 -0.153 0.000 0.620 96 A CB -0.755 18.059 19.000 -0.310 0.000 0.819 96 A HN 0.479 nan 8.150 nan 0.000 0.442 97 F N 0.070 120.023 119.950 0.005 0.000 2.186 97 F HA -0.046 4.482 4.527 0.001 0.000 0.299 97 F C 2.072 177.883 175.800 0.018 0.000 1.090 97 F CA 1.108 59.113 58.000 0.009 0.000 1.307 97 F CB -0.434 38.571 39.000 0.008 0.000 1.019 97 F HN 0.087 nan 8.300 nan 0.000 0.489 98 L N -0.272 121.064 121.223 0.188 0.000 2.056 98 L HA -0.195 4.146 4.340 0.001 0.000 0.207 98 L C 2.479 179.396 176.870 0.078 0.000 1.078 98 L CA 1.229 56.143 54.840 0.123 0.000 0.749 98 L CB -0.602 41.521 42.059 0.108 0.000 0.901 98 L HN 0.029 nan 8.230 nan 0.000 0.433 99 K N 1.047 121.478 120.400 0.053 0.000 2.057 99 K HA -0.134 4.186 4.320 0.001 0.000 0.207 99 K C 2.025 178.632 176.600 0.013 0.000 1.049 99 K CA 1.706 58.008 56.287 0.025 0.000 0.931 99 K CB -0.406 32.096 32.500 0.004 0.000 0.714 99 K HN 0.191 nan 8.250 nan 0.000 0.440 100 A N 0.768 123.588 122.820 0.001 0.000 1.972 100 A HA -0.100 4.221 4.320 0.001 0.000 0.219 100 A C 1.529 179.131 177.584 0.031 0.000 1.169 100 A CA 1.653 53.690 52.037 0.001 0.000 0.635 100 A CB -0.364 18.625 19.000 -0.018 0.000 0.810 100 A HN 0.386 nan 8.150 nan 0.000 0.446 101 E N -1.030 119.203 120.200 0.056 0.000 2.463 101 E HA 0.213 4.564 4.350 0.001 0.000 0.193 101 E C 0.999 177.626 176.600 0.045 0.000 1.041 101 E CA 0.508 56.943 56.400 0.058 0.000 0.879 101 E CB -0.253 29.497 29.700 0.083 0.000 0.997 101 E HN 0.719 nan 8.360 nan 0.000 0.478 102 G N 1.679 110.501 108.800 0.037 0.000 2.249 102 G HA2 -0.289 3.672 3.960 0.001 0.000 0.273 102 G HA3 -0.289 3.672 3.960 0.001 0.000 0.273 102 G C 0.121 175.042 174.900 0.035 0.000 1.036 102 G CA 0.490 45.608 45.100 0.030 0.000 0.824 102 G HN 0.212 nan 8.290 nan 0.000 0.504 103 L N 0.427 121.678 121.223 0.047 0.000 2.333 103 L HA 0.674 5.015 4.340 0.001 0.000 0.269 103 L C -1.718 175.187 176.870 0.059 0.000 1.010 103 L CA -2.416 52.454 54.840 0.050 0.000 0.818 103 L CB 2.316 44.409 42.059 0.057 0.000 1.306 103 L HN -0.010 nan 8.230 nan 0.000 0.430 104 P HA 0.219 nan 4.420 nan 0.000 0.283 104 P C -1.170 176.187 177.300 0.095 0.000 1.271 104 P CA -0.695 62.450 63.100 0.075 0.000 0.841 104 P CB 1.874 33.617 31.700 0.072 0.000 1.122 105 L N 2.338 123.626 121.223 0.110 0.000 2.283 105 L HA 0.163 4.504 4.340 0.001 0.000 0.287 105 L C 1.622 178.565 176.870 0.121 0.000 1.073 105 L CA 0.122 55.024 54.840 0.103 0.000 0.822 105 L CB -0.601 41.538 42.059 0.134 0.000 1.186 105 L HN 0.467 nan 8.230 nan 0.000 0.436 106 H N 5.229 124.304 119.070 0.008 0.000 2.403 106 H HA 0.031 4.588 4.556 0.001 0.000 0.298 106 H C -0.256 175.187 175.328 0.191 0.000 1.059 106 H CA 1.477 57.561 56.048 0.059 0.000 1.363 106 H CB 0.432 30.221 29.762 0.044 0.000 1.410 106 H HN 0.822 nan 8.280 nan 0.000 0.528 107 H N -2.791 116.321 119.070 0.070 0.000 2.863 107 H HA 0.392 4.949 4.556 0.001 0.000 0.274 107 H C -1.724 173.682 175.328 0.131 0.000 1.457 107 H CA -0.710 55.401 56.048 0.104 0.000 1.151 107 H CB 1.011 30.940 29.762 0.279 0.000 1.844 107 H HN -0.037 nan 8.280 nan 0.000 0.562 108 V N 0.648 120.679 119.914 0.195 0.000 2.760 108 V HA 0.476 4.596 4.120 0.001 0.000 0.309 108 V C -0.477 175.795 176.094 0.296 0.000 1.077 108 V CA -0.759 61.617 62.300 0.126 0.000 0.910 108 V CB 2.030 33.907 31.823 0.090 0.000 1.008 108 V HN 0.798 nan 8.190 nan 0.000 0.424 109 K N 5.198 125.773 120.400 0.291 0.000 2.652 109 K HA 0.499 4.820 4.320 0.001 0.000 0.249 109 K C -3.068 173.738 176.600 0.343 0.000 0.986 109 K CA -1.642 54.861 56.287 0.360 0.000 0.867 109 K CB 2.840 35.551 32.500 0.351 0.000 1.201 109 K HN 0.351 nan 8.250 nan 0.000 0.450 110 P HA -0.029 nan 4.420 nan 0.000 0.268 110 P C -1.207 176.063 177.300 -0.050 0.000 1.208 110 P CA 0.084 63.235 63.100 0.086 0.000 0.777 110 P CB 0.359 32.096 31.700 0.061 0.000 0.875 111 H N 0.993 119.762 119.070 -0.501 0.000 2.499 111 H HA 0.537 5.093 4.556 0.001 0.000 0.340 111 H C 1.280 176.301 175.328 -0.512 0.000 1.148 111 H CA 0.563 56.114 56.048 -0.828 0.000 1.215 111 H CB 0.591 29.415 29.762 -1.564 0.000 1.529 111 H HN 0.646 nan 8.280 nan 0.000 0.510 112 G N 2.238 110.199 108.800 -1.399 0.000 2.684 112 G HA2 -0.451 3.510 3.960 0.001 0.000 0.342 112 G HA3 -0.451 3.510 3.960 0.001 0.000 0.342 112 G C 1.350 176.016 174.900 -0.391 0.000 1.316 112 G CA 1.563 46.108 45.100 -0.926 0.000 0.994 112 G HN 1.296 nan 8.290 nan 0.000 0.541 113 A N -1.308 121.362 122.820 -0.250 0.000 2.024 113 A HA 0.140 4.460 4.320 0.001 0.000 0.220 113 A C 2.535 180.018 177.584 -0.167 0.000 1.164 113 A CA 2.619 54.636 52.037 -0.032 0.000 0.643 113 A CB -0.333 18.817 19.000 0.250 0.000 0.806 113 A HN 1.475 nan 8.150 nan 0.000 0.451 114 L N -1.795 119.050 121.223 -0.631 0.000 2.056 114 L HA -0.105 4.235 4.340 0.001 0.000 0.207 114 L C 2.224 178.830 176.870 -0.440 0.000 1.078 114 L CA 2.172 56.457 54.840 -0.925 0.000 0.749 114 L CB -0.965 40.475 42.059 -1.031 0.000 0.901 114 L HN 0.496 nan 8.230 nan 0.000 0.433 115 Y N -0.165 119.863 120.300 -0.454 0.000 2.097 115 Y HA -0.259 4.292 4.550 0.001 0.000 0.282 115 Y C 2.295 178.009 175.900 -0.311 0.000 1.152 115 Y CA 2.158 60.037 58.100 -0.369 0.000 1.136 115 Y CB -0.360 37.956 38.460 -0.242 0.000 0.975 115 Y HN 0.176 nan 8.280 nan 0.000 0.498 116 L N 0.112 121.248 121.223 -0.145 0.000 2.046 116 L HA -0.248 4.092 4.340 0.001 0.000 0.208 116 L C 2.585 179.353 176.870 -0.169 0.000 1.077 116 L CA 1.908 56.655 54.840 -0.155 0.000 0.747 116 L CB -0.627 41.395 42.059 -0.062 0.000 0.896 116 L HN 0.162 nan 8.230 nan 0.000 0.432 117 K N 0.431 120.752 120.400 -0.132 0.000 2.097 117 K HA -0.178 4.142 4.320 0.001 0.000 0.206 117 K C 2.151 178.658 176.600 -0.155 0.000 1.049 117 K CA 1.282 57.526 56.287 -0.072 0.000 0.933 117 K CB -0.049 32.486 32.500 0.058 0.000 0.717 117 K HN 0.270 nan 8.250 nan 0.000 0.442 118 A N 0.649 123.284 122.820 -0.308 0.000 1.933 118 A HA -0.165 4.155 4.320 0.001 0.000 0.218 118 A C 2.312 179.693 177.584 -0.338 0.000 1.175 118 A CA 1.585 53.371 52.037 -0.417 0.000 0.628 118 A CB -0.898 17.583 19.000 -0.865 0.000 0.814 118 A HN 0.554 nan 8.150 nan 0.000 0.444 119 C N -0.616 118.459 119.300 -0.376 0.000 2.437 119 C HA -0.007 4.453 4.460 0.001 0.000 0.283 119 C C 2.459 177.396 174.990 -0.089 0.000 1.424 119 C CA 1.173 60.071 59.018 -0.200 0.000 1.782 119 C CB -1.244 26.344 27.740 -0.254 0.000 1.833 119 C HN 0.780 nan 8.230 nan 0.000 0.532 120 R N -0.376 120.071 120.500 -0.089 0.000 2.509 120 R HA 0.250 4.590 4.340 0.001 0.000 0.297 120 R C -0.677 175.606 176.300 -0.029 0.000 0.951 120 R CA 0.030 56.103 56.100 -0.046 0.000 1.103 120 R CB -0.028 30.247 30.300 -0.043 0.000 1.283 120 R HN 0.318 nan 8.270 nan 0.000 0.534 121 D N 0.968 121.346 120.400 -0.036 0.000 2.462 121 D HA 0.272 4.912 4.640 0.001 0.000 0.245 121 D C 0.571 176.869 176.300 -0.003 0.000 1.122 121 D CA -0.651 53.340 54.000 -0.015 0.000 0.864 121 D CB 1.395 42.189 40.800 -0.009 0.000 1.098 121 D HN -0.033 nan 8.370 nan 0.000 0.541 122 R N 1.837 122.343 120.500 0.011 0.000 2.091 122 R HA -0.123 4.218 4.340 0.001 0.000 0.238 122 R C 1.273 177.591 176.300 0.029 0.000 1.136 122 R CA 1.024 57.139 56.100 0.024 0.000 0.959 122 R CB 0.123 30.435 30.300 0.020 0.000 0.856 122 R HN 0.529 nan 8.270 nan 0.000 0.437 123 E N -0.174 120.039 120.200 0.022 0.000 2.106 123 E HA -0.114 4.236 4.350 0.001 0.000 0.192 123 E C 1.990 178.612 176.600 0.036 0.000 0.984 123 E CA 1.393 57.809 56.400 0.027 0.000 0.806 123 E CB -0.199 29.514 29.700 0.022 0.000 0.750 123 E HN 0.298 nan 8.360 nan 0.000 0.458 124 T N 1.165 115.735 114.554 0.027 0.000 2.737 124 T HA -0.071 4.279 4.350 0.001 0.000 0.265 124 T C 1.946 176.653 174.700 0.012 0.000 1.038 124 T CA 1.409 63.522 62.100 0.020 0.000 1.144 124 T CB -0.198 68.667 68.868 -0.005 0.000 0.866 124 T HN 0.262 nan 8.240 nan 0.000 0.434 125 A N 1.863 124.691 122.820 0.013 0.000 1.883 125 A HA -0.163 4.158 4.320 0.001 0.000 0.217 125 A C 2.283 179.949 177.584 0.137 0.000 1.186 125 A CA 2.017 54.110 52.037 0.093 0.000 0.624 125 A CB -0.629 18.470 19.000 0.165 0.000 0.822 125 A HN 0.453 nan 8.150 nan 0.000 0.444 126 R N -0.379 120.177 120.500 0.094 0.000 2.081 126 R HA -0.089 4.252 4.340 0.001 0.000 0.235 126 R C 2.273 178.635 176.300 0.105 0.000 1.131 126 R CA 1.514 57.666 56.100 0.086 0.000 0.960 126 R CB -0.453 29.879 30.300 0.053 0.000 0.856 126 R HN 0.418 nan 8.270 nan 0.000 0.436 127 A N 1.189 124.072 122.820 0.104 0.000 1.902 127 A HA -0.141 4.180 4.320 0.001 0.000 0.217 127 A C 2.168 179.874 177.584 0.202 0.000 1.181 127 A CA 1.502 53.636 52.037 0.161 0.000 0.623 127 A CB -0.495 18.592 19.000 0.144 0.000 0.818 127 A HN 0.387 nan 8.150 nan 0.000 0.443 128 I N -0.370 120.279 120.570 0.133 0.000 2.179 128 I HA -0.272 3.898 4.170 0.001 0.000 0.242 128 I C 3.013 179.219 176.117 0.149 0.000 1.088 128 I CA 1.044 62.413 61.300 0.115 0.000 1.357 128 I CB -0.437 37.620 38.000 0.096 0.000 1.051 128 I HN 0.362 nan 8.210 nan 0.000 0.409 129 A N 1.093 124.013 122.820 0.167 0.000 1.883 129 A HA -0.184 4.137 4.320 0.001 0.000 0.217 129 A C 2.308 179.979 177.584 0.146 0.000 1.186 129 A CA 1.551 53.673 52.037 0.141 0.000 0.624 129 A CB -0.925 18.143 19.000 0.114 0.000 0.822 129 A HN 0.396 nan 8.150 nan 0.000 0.444 130 L N -1.024 120.307 121.223 0.181 0.000 2.093 130 L HA -0.170 4.171 4.340 0.001 0.000 0.208 130 L C 3.099 180.176 176.870 0.346 0.000 1.085 130 L CA 0.914 55.893 54.840 0.232 0.000 0.755 130 L CB -0.623 41.552 42.059 0.193 0.000 0.904 130 L HN 0.467 nan 8.230 nan 0.000 0.435 131 A N -0.087 122.923 122.820 0.317 0.000 1.877 131 A HA -0.152 4.169 4.320 0.001 0.000 0.216 131 A C 2.337 179.957 177.584 0.060 0.000 1.186 131 A CA 1.779 53.824 52.037 0.014 0.000 0.620 131 A CB -0.827 18.067 19.000 -0.176 0.000 0.822 131 A HN 0.173 nan 8.150 nan 0.000 0.443 132 V N 0.306 120.273 119.914 0.089 0.000 2.343 132 V HA -0.277 3.844 4.120 0.001 0.000 0.247 132 V C 2.564 178.754 176.094 0.161 0.000 1.051 132 V CA 2.427 64.795 62.300 0.113 0.000 1.036 132 V CB -0.651 31.234 31.823 0.103 0.000 0.654 132 V HN 0.685 nan 8.190 nan 0.000 0.451 133 K N 0.193 120.679 120.400 0.142 0.000 2.057 133 K HA -0.152 4.168 4.320 0.001 0.000 0.207 133 K C 2.164 178.843 176.600 0.131 0.000 1.049 133 K CA 1.476 57.837 56.287 0.123 0.000 0.931 133 K CB -0.299 32.264 32.500 0.105 0.000 0.714 133 K HN 0.431 nan 8.250 nan 0.000 0.440 134 A N 0.366 123.289 122.820 0.172 0.000 1.972 134 A HA -0.141 4.180 4.320 0.001 0.000 0.219 134 A C 1.905 179.578 177.584 0.147 0.000 1.169 134 A CA 1.085 53.223 52.037 0.169 0.000 0.635 134 A CB -0.603 18.549 19.000 0.253 0.000 0.810 134 A HN 0.498 nan 8.150 nan 0.000 0.446 135 F N -0.001 119.958 119.950 0.016 0.000 2.149 135 F HA 0.131 4.658 4.527 0.001 0.000 0.294 135 F C 0.073 175.876 175.800 0.005 0.000 1.095 135 F CA 1.417 59.415 58.000 -0.004 0.000 1.276 135 F CB 0.459 39.444 39.000 -0.025 0.000 1.023 135 F HN 0.234 nan 8.300 nan 0.000 0.480 136 D N -0.887 119.563 120.400 0.084 0.000 2.333 136 D HA 0.192 4.833 4.640 0.001 0.000 0.225 136 D C -2.297 174.040 176.300 0.062 0.000 1.345 136 D CA -1.739 52.258 54.000 -0.005 0.000 0.971 136 D CB 1.288 42.101 40.800 0.021 0.000 1.451 136 D HN -0.150 nan 8.370 nan 0.000 0.561 137 P HA -0.018 nan 4.420 nan 0.000 0.220 137 P C 1.240 178.563 177.300 0.039 0.000 1.144 137 P CA 1.063 64.187 63.100 0.040 0.000 0.800 137 P CB 0.305 32.019 31.700 0.023 0.000 0.772 138 G N -1.310 107.510 108.800 0.034 0.000 2.880 138 G HA2 0.042 4.002 3.960 0.001 0.000 0.209 138 G HA3 0.042 4.002 3.960 0.001 0.000 0.209 138 G C 0.413 175.341 174.900 0.048 0.000 1.157 138 G CA -0.240 44.880 45.100 0.033 0.000 0.779 138 G HN 0.223 nan 8.290 nan 0.000 0.539 139 L N 2.806 124.072 121.223 0.072 0.000 2.477 139 L HA 0.217 4.557 4.340 0.001 0.000 0.272 139 L C -1.680 175.239 176.870 0.082 0.000 1.157 139 L CA -1.491 53.403 54.840 0.091 0.000 0.889 139 L CB 1.085 43.225 42.059 0.135 0.000 1.158 139 L HN 0.035 nan 8.230 nan 0.000 0.473 140 P HA 0.148 nan 4.420 nan 0.000 0.278 140 P C -1.068 176.296 177.300 0.107 0.000 1.238 140 P CA -0.604 62.543 63.100 0.079 0.000 0.794 140 P CB 1.841 33.606 31.700 0.109 0.000 0.955 141 L N 4.215 125.463 121.223 0.041 0.000 2.313 141 L HA 0.312 4.653 4.340 0.001 0.000 0.283 141 L C -0.634 176.230 176.870 -0.010 0.000 1.013 141 L CA -0.760 54.116 54.840 0.060 0.000 0.816 141 L CB 1.653 43.726 42.059 0.023 0.000 1.236 141 L HN 0.068 nan 8.230 nan 0.000 0.419 142 V N 6.090 126.054 119.914 0.083 0.000 2.488 142 V HA 0.526 4.647 4.120 0.001 0.000 0.277 142 V C 0.151 176.326 176.094 0.135 0.000 1.046 142 V CA 0.023 62.338 62.300 0.026 0.000 0.986 142 V CB 1.158 33.034 31.823 0.089 0.000 0.989 142 V HN 0.693 nan 8.190 nan 0.000 0.475 143 V N 3.760 123.682 119.914 0.014 0.000 3.160 143 V HA 0.649 4.770 4.120 0.001 0.000 0.310 143 V C -0.773 175.420 176.094 0.165 0.000 1.181 143 V CA -1.104 61.200 62.300 0.006 0.000 1.047 143 V CB 2.306 33.810 31.823 -0.532 0.000 1.068 143 V HN 0.591 nan 8.190 nan 0.000 0.441 144 L N 3.824 125.187 121.223 0.234 0.000 2.265 144 L HA 0.503 4.844 4.340 0.001 0.000 0.288 144 L C -2.108 174.834 176.870 0.121 0.000 1.058 144 L CA -1.778 53.215 54.840 0.255 0.000 0.809 144 L CB 2.139 44.338 42.059 0.234 0.000 1.179 144 L HN 0.616 nan 8.230 nan 0.000 0.429 145 P HA 0.033 nan 4.420 nan 0.000 0.268 145 P C 0.559 177.901 177.300 0.068 0.000 1.205 145 P CA 0.446 63.585 63.100 0.065 0.000 0.771 145 P CB 0.969 32.714 31.700 0.075 0.000 0.858 146 G N 1.226 110.048 108.800 0.037 0.000 2.148 146 G HA2 -0.191 3.769 3.960 0.001 0.000 0.254 146 G HA3 -0.191 3.769 3.960 0.001 0.000 0.254 146 G C 0.241 175.159 174.900 0.030 0.000 0.981 146 G CA 0.480 45.601 45.100 0.035 0.000 0.670 146 G HN 0.931 nan 8.290 nan 0.000 0.528 147 T N -3.166 111.405 114.554 0.029 0.000 2.950 147 T HA 0.670 5.021 4.350 0.001 0.000 0.288 147 T C 1.686 176.408 174.700 0.036 0.000 1.035 147 T CA 0.323 62.443 62.100 0.034 0.000 1.028 147 T CB 1.841 70.742 68.868 0.054 0.000 1.109 147 T HN 1.302 nan 8.240 nan 0.000 0.514 148 V N -1.069 118.870 119.914 0.042 0.000 2.913 148 V HA -0.035 4.086 4.120 0.001 0.000 0.260 148 V C 1.998 178.146 176.094 0.091 0.000 1.098 148 V CA 1.184 63.511 62.300 0.045 0.000 1.121 148 V CB -1.813 30.029 31.823 0.032 0.000 0.714 148 V HN 0.845 nan 8.190 nan 0.000 0.487 149 Y N 1.929 122.192 120.300 -0.061 0.000 2.163 149 Y HA -0.065 4.486 4.550 0.001 0.000 0.288 149 Y C 2.602 178.478 175.900 -0.041 0.000 1.136 149 Y CA 1.967 60.025 58.100 -0.070 0.000 1.147 149 Y CB -0.421 37.956 38.460 -0.139 0.000 0.987 149 Y HN 0.466 nan 8.280 nan 0.000 0.509 150 E N 0.055 120.165 120.200 -0.149 0.000 2.077 150 E HA -0.222 4.129 4.350 0.001 0.000 0.193 150 E C 1.961 178.490 176.600 -0.119 0.000 0.989 150 E CA 1.445 57.715 56.400 -0.216 0.000 0.800 150 E CB -0.068 29.561 29.700 -0.117 0.000 0.746 150 E HN 0.663 nan 8.360 nan 0.000 0.452 151 E N 0.187 120.358 120.200 -0.048 0.000 2.038 151 E HA -0.205 4.146 4.350 0.001 0.000 0.195 151 E C 2.122 178.713 176.600 -0.015 0.000 1.000 151 E CA 1.147 57.534 56.400 -0.022 0.000 0.803 151 E CB -0.009 29.691 29.700 -0.000 0.000 0.750 151 E HN 0.222 nan 8.360 nan 0.000 0.448 152 E N 0.395 120.601 120.200 0.008 0.000 2.110 152 E HA -0.148 4.203 4.350 0.001 0.000 0.193 152 E C 2.000 178.606 176.600 0.010 0.000 0.988 152 E CA 0.924 57.340 56.400 0.027 0.000 0.804 152 E CB -0.254 29.488 29.700 0.070 0.000 0.745 152 E HN 0.246 nan 8.360 nan 0.000 0.458 153 A N 1.512 124.310 122.820 -0.037 0.000 1.902 153 A HA -0.190 4.130 4.320 0.001 0.000 0.217 153 A C 2.203 179.760 177.584 -0.045 0.000 1.181 153 A CA 1.447 53.446 52.037 -0.063 0.000 0.623 153 A CB -0.392 18.491 19.000 -0.196 0.000 0.818 153 A HN 0.115 nan 8.150 nan 0.000 0.443 154 R N -0.418 120.050 120.500 -0.053 0.000 2.073 154 R HA -0.051 4.289 4.340 0.001 0.000 0.229 154 R C 2.149 178.440 176.300 -0.015 0.000 1.120 154 R CA 1.481 57.560 56.100 -0.036 0.000 0.967 154 R CB -0.257 30.020 30.300 -0.039 0.000 0.862 154 R HN 0.471 nan 8.270 nan 0.000 0.436 155 K N 0.401 120.796 120.400 -0.009 0.000 2.147 155 K HA -0.065 4.256 4.320 0.001 0.000 0.205 155 K C 1.923 178.528 176.600 0.008 0.000 1.049 155 K CA 1.260 57.547 56.287 0.001 0.000 0.936 155 K CB -0.020 32.483 32.500 0.005 0.000 0.722 155 K HN 0.143 nan 8.250 nan 0.000 0.446 156 A N 0.260 123.088 122.820 0.013 0.000 2.168 156 A HA 0.103 4.423 4.320 0.001 0.000 0.215 156 A C 1.487 179.083 177.584 0.021 0.000 1.152 156 A CA 1.073 53.125 52.037 0.024 0.000 0.716 156 A CB -0.347 18.677 19.000 0.040 0.000 0.794 156 A HN 0.421 nan 8.150 nan 0.000 0.465 157 G N -1.676 107.131 108.800 0.010 0.000 2.141 157 G HA2 -0.185 3.775 3.960 0.001 0.000 0.242 157 G HA3 -0.185 3.775 3.960 0.001 0.000 0.242 157 G C 0.041 174.947 174.900 0.009 0.000 0.982 157 G CA 0.222 45.328 45.100 0.009 0.000 0.662 157 G HN 0.409 nan 8.290 nan 0.000 0.527 158 L N 0.144 121.371 121.223 0.007 0.000 2.399 158 L HA 0.505 4.846 4.340 0.001 0.000 0.266 158 L C 1.337 178.201 176.870 -0.010 0.000 1.114 158 L CA -1.026 53.819 54.840 0.008 0.000 0.804 158 L CB 0.981 43.049 42.059 0.014 0.000 1.146 158 L HN 0.281 nan 8.230 nan 0.000 0.451 159 R N 1.446 121.943 120.500 -0.005 0.000 2.389 159 R HA 0.415 4.756 4.340 0.001 0.000 0.295 159 R C -1.303 174.969 176.300 -0.047 0.000 1.075 159 R CA -0.379 55.709 56.100 -0.020 0.000 1.005 159 R CB 0.887 31.185 30.300 -0.003 0.000 0.987 159 R HN 0.410 nan 8.270 nan 0.000 0.452 160 V N 5.019 124.886 119.914 -0.078 0.000 2.581 160 V HA 0.379 4.500 4.120 0.001 0.000 0.303 160 V C -0.460 175.534 176.094 -0.167 0.000 1.041 160 V CA -0.789 61.437 62.300 -0.124 0.000 0.907 160 V CB 2.029 33.769 31.823 -0.137 0.000 0.994 160 V HN 0.548 nan 8.190 nan 0.000 0.442 161 V N 5.372 125.143 119.914 -0.238 0.000 2.409 161 V HA 0.430 4.550 4.120 0.001 0.000 0.291 161 V C -0.193 175.732 176.094 -0.280 0.000 1.020 161 V CA -0.543 61.533 62.300 -0.373 0.000 0.848 161 V CB 1.633 32.985 31.823 -0.785 0.000 0.990 161 V HN 0.617 nan 8.190 nan 0.000 0.430 162 L N 4.431 125.526 121.223 -0.215 0.000 2.313 162 L HA 0.484 4.824 4.340 0.001 0.000 0.282 162 L C 0.399 177.191 176.870 -0.129 0.000 1.092 162 L CA 0.070 54.836 54.840 -0.124 0.000 0.831 162 L CB 0.851 42.865 42.059 -0.075 0.000 1.159 162 L HN 0.708 nan 8.230 nan 0.000 0.442 163 E N 2.793 122.949 120.200 -0.073 0.000 2.204 163 E HA 0.695 5.045 4.350 0.001 0.000 0.276 163 E C -1.164 175.365 176.600 -0.118 0.000 0.974 163 E CA -0.621 55.688 56.400 -0.152 0.000 0.815 163 E CB 1.819 31.416 29.700 -0.171 0.000 1.119 163 E HN 0.687 nan 8.360 nan 0.000 0.393 164 A N 3.470 126.144 122.820 -0.243 0.000 2.413 164 A HA 0.666 4.986 4.320 0.001 0.000 0.307 164 A C -1.601 175.828 177.584 -0.259 0.000 1.087 164 A CA -0.710 51.316 52.037 -0.020 0.000 0.750 164 A CB 0.772 19.795 19.000 0.038 0.000 1.296 164 A HN 0.552 nan 8.150 nan 0.000 0.423 165 F N 1.842 121.981 119.950 0.314 0.000 2.434 165 F HA 0.388 4.915 4.527 0.001 0.000 0.367 165 F C -1.585 174.379 175.800 0.274 0.000 1.093 165 F CA -2.006 56.145 58.000 0.251 0.000 1.085 165 F CB 1.765 40.885 39.000 0.201 0.000 1.322 165 F HN 0.428 nan 8.300 nan 0.000 0.452 166 P HA -0.151 nan 4.420 nan 0.000 0.225 166 P C 0.479 177.904 177.300 0.208 0.000 1.148 166 P CA 1.386 64.606 63.100 0.200 0.000 0.779 166 P CB 0.379 32.145 31.700 0.109 0.000 0.780 167 E N -1.086 119.263 120.200 0.248 0.000 2.479 167 E HA 0.078 4.428 4.350 0.001 0.000 0.193 167 E C 0.485 177.214 176.600 0.215 0.000 1.049 167 E CA -0.051 56.460 56.400 0.184 0.000 0.870 167 E CB 0.253 30.024 29.700 0.118 0.000 0.944 167 E HN 0.147 nan 8.360 nan 0.000 0.492 168 R N 0.670 121.337 120.500 0.279 0.000 2.637 168 R HA 0.532 4.872 4.340 0.001 0.000 0.291 168 R C -0.427 175.994 176.300 0.201 0.000 0.963 168 R CA -0.691 55.526 56.100 0.194 0.000 0.901 168 R CB 1.544 31.879 30.300 0.057 0.000 1.160 168 R HN -0.027 nan 8.270 nan 0.000 0.457 169 A N 2.713 125.610 122.820 0.128 0.000 2.371 169 A HA 0.489 4.810 4.320 0.001 0.000 0.257 169 A C -0.919 176.730 177.584 0.109 0.000 1.089 169 A CA -0.021 52.110 52.037 0.156 0.000 0.794 169 A CB 0.247 19.291 19.000 0.073 0.000 1.029 169 A HN 0.556 nan 8.150 nan 0.000 0.488 170 Y N 0.065 120.395 120.300 0.049 0.000 2.528 170 Y HA 0.605 5.156 4.550 0.001 0.000 0.335 170 Y C 0.277 176.196 175.900 0.031 0.000 1.093 170 Y CA -0.563 57.565 58.100 0.048 0.000 1.134 170 Y CB 1.565 40.059 38.460 0.058 0.000 1.253 170 Y HN 0.532 nan 8.280 nan 0.000 0.478 171 L N 1.694 123.017 121.223 0.167 0.000 2.332 171 L HA 0.507 4.848 4.340 0.001 0.000 0.269 171 L C 1.272 178.209 176.870 0.110 0.000 1.016 171 L CA -1.031 53.870 54.840 0.101 0.000 0.809 171 L CB 1.509 43.599 42.059 0.053 0.000 1.280 171 L HN 0.627 nan 8.230 nan 0.000 0.447 172 R N 0.233 120.776 120.500 0.072 0.000 2.170 172 R HA -0.161 4.179 4.340 0.001 0.000 0.242 172 R C 2.161 178.497 176.300 0.061 0.000 1.145 172 R CA 1.573 57.709 56.100 0.060 0.000 0.984 172 R CB -0.298 30.026 30.300 0.038 0.000 0.869 172 R HN 0.827 nan 8.270 nan 0.000 0.455 173 S N -0.819 114.916 115.700 0.059 0.000 2.442 173 S HA -0.057 4.413 4.470 0.001 0.000 0.236 173 S C 1.599 176.243 174.600 0.074 0.000 1.007 173 S CA 1.016 59.248 58.200 0.053 0.000 0.965 173 S CB 0.026 63.249 63.200 0.040 0.000 0.773 173 S HN 0.564 nan 8.310 nan 0.000 0.504 174 G N -0.515 108.354 108.800 0.117 0.000 2.176 174 G HA2 -0.219 3.742 3.960 0.001 0.000 0.232 174 G HA3 -0.219 3.742 3.960 0.001 0.000 0.232 174 G C -0.083 174.943 174.900 0.211 0.000 0.986 174 G CA 0.191 45.394 45.100 0.171 0.000 0.643 174 G HN 0.676 nan 8.290 nan 0.000 0.522 175 Q N -0.161 119.707 119.800 0.113 0.000 2.195 175 Q HA 0.794 5.134 4.340 0.001 0.000 0.250 175 Q C 0.740 176.675 176.000 -0.108 0.000 0.988 175 Q CA -0.748 55.068 55.803 0.021 0.000 0.911 175 Q CB 0.841 29.579 28.738 0.001 0.000 1.258 175 Q HN 0.335 nan 8.270 nan 0.000 0.475 176 L N 1.510 122.581 121.223 -0.253 0.000 2.456 176 L HA 0.370 4.710 4.340 0.001 0.000 0.272 176 L C 0.051 176.814 176.870 -0.178 0.000 1.189 176 L CA -0.552 54.058 54.840 -0.382 0.000 0.846 176 L CB 0.565 42.372 42.059 -0.421 0.000 1.111 176 L HN 0.660 nan 8.230 nan 0.000 0.475 177 A N 4.731 127.472 122.820 -0.132 0.000 2.440 177 A HA 0.412 4.733 4.320 0.001 0.000 0.251 177 A C -2.169 175.405 177.584 -0.018 0.000 1.089 177 A CA -1.199 50.815 52.037 -0.038 0.000 0.779 177 A CB -0.418 18.584 19.000 0.004 0.000 1.022 177 A HN 0.475 nan 8.150 nan 0.000 0.492 178 P HA -0.046 nan 4.420 nan 0.000 0.263 178 P C 0.956 178.299 177.300 0.072 0.000 1.168 178 P CA 0.003 63.115 63.100 0.020 0.000 0.759 178 P CB 0.376 32.091 31.700 0.024 0.000 0.782 179 R N 1.725 122.258 120.500 0.055 0.000 2.112 179 R HA -0.129 4.211 4.340 0.001 0.000 0.242 179 R C 1.346 177.768 176.300 0.204 0.000 1.137 179 R CA 1.819 57.971 56.100 0.086 0.000 0.944 179 R CB -1.094 29.200 30.300 -0.011 0.000 0.857 179 R HN 0.412 nan 8.270 nan 0.000 0.435 180 S N 0.392 116.182 115.700 0.150 0.000 2.679 180 S HA 0.162 4.633 4.470 0.001 0.000 0.233 180 S C 0.576 175.332 174.600 0.259 0.000 0.951 180 S CA -0.260 58.072 58.200 0.220 0.000 0.973 180 S CB -0.007 63.251 63.200 0.097 0.000 0.778 180 S HN 0.201 nan 8.310 nan 0.000 0.477 181 M N 3.287 123.028 119.600 0.236 0.000 2.180 181 M HA 0.289 4.769 4.480 0.001 0.000 0.358 181 M C -2.563 173.779 176.300 0.071 0.000 1.233 181 M CA -2.151 53.224 55.300 0.126 0.000 1.114 181 M CB 0.836 33.482 32.600 0.077 0.000 1.594 181 M HN -0.175 nan 8.290 nan 0.000 0.467 182 P HA 0.035 nan 4.420 nan 0.000 0.255 182 P C 0.335 177.518 177.300 -0.196 0.000 1.173 182 P CA 1.105 64.141 63.100 -0.106 0.000 0.780 182 P CB -0.085 31.579 31.700 -0.060 0.000 0.758 183 G N 2.834 111.376 108.800 -0.430 0.000 2.132 183 G HA2 -0.299 3.661 3.960 0.001 0.000 0.234 183 G HA3 -0.299 3.661 3.960 0.001 0.000 0.234 183 G C 1.257 175.972 174.900 -0.307 0.000 0.989 183 G CA 0.336 45.191 45.100 -0.407 0.000 0.676 183 G HN 0.531 nan 8.290 nan 0.000 0.522 184 S N -0.872 114.674 115.700 -0.257 0.000 2.406 184 S HA 0.132 4.602 4.470 0.001 0.000 0.228 184 S C 1.055 175.773 174.600 0.196 0.000 1.020 184 S CA 1.460 59.707 58.200 0.078 0.000 0.965 184 S CB -0.175 63.218 63.200 0.322 0.000 0.798 184 S HN 1.136 nan 8.310 nan 0.000 0.488 185 W N 1.455 122.757 121.300 0.004 0.000 2.471 185 W HA 0.684 5.345 4.660 0.000 0.000 0.318 185 W C -1.088 175.425 176.519 -0.010 0.000 1.034 185 W CA -1.361 55.982 57.345 -0.003 0.000 1.224 185 W CB 0.408 29.861 29.460 -0.011 0.000 1.335 185 W HN -0.209 nan 8.180 nan 0.000 0.452 186 I N 5.097 125.716 120.570 0.081 0.000 2.436 186 I HA 0.003 4.173 4.170 0.001 0.000 0.289 186 I C 1.523 177.667 176.117 0.045 0.000 1.083 186 I CA 0.047 61.351 61.300 0.006 0.000 1.372 186 I CB 0.263 38.288 38.000 0.042 0.000 1.408 186 I HN 0.865 nan 8.210 nan 0.000 0.516 187 T N 0.981 115.545 114.554 0.016 0.000 3.031 187 T HA -0.019 4.331 4.350 0.001 0.000 0.254 187 T C 0.650 175.365 174.700 0.024 0.000 1.060 187 T CA -0.093 62.044 62.100 0.062 0.000 1.135 187 T CB -0.128 68.795 68.868 0.091 0.000 0.896 187 T HN 0.442 nan 8.240 nan 0.000 0.472 188 D N 3.539 123.941 120.400 0.003 0.000 2.346 188 D HA 0.219 4.860 4.640 0.001 0.000 0.260 188 D C -1.613 174.691 176.300 0.007 0.000 1.252 188 D CA -2.342 51.659 54.000 0.002 0.000 0.895 188 D CB 1.367 42.163 40.800 -0.008 0.000 1.097 188 D HN 0.026 nan 8.370 nan 0.000 0.489 189 P HA -0.174 nan 4.420 nan 0.000 0.217 189 P C 0.942 178.248 177.300 0.011 0.000 1.148 189 P CA 0.979 64.086 63.100 0.011 0.000 0.828 189 P CB 0.240 31.945 31.700 0.008 0.000 0.783 190 E N -0.031 120.173 120.200 0.006 0.000 2.051 190 E HA -0.219 4.131 4.350 0.001 0.000 0.192 190 E C 2.040 178.644 176.600 0.006 0.000 0.991 190 E CA 1.129 57.531 56.400 0.005 0.000 0.799 190 E CB -0.726 28.975 29.700 0.001 0.000 0.748 190 E HN 0.471 nan 8.360 nan 0.000 0.449 191 E N 0.697 120.900 120.200 0.005 0.000 2.072 191 E HA -0.125 4.225 4.350 0.001 0.000 0.191 191 E C 2.048 178.658 176.600 0.017 0.000 0.985 191 E CA 0.879 57.283 56.400 0.006 0.000 0.801 191 E CB -0.004 29.695 29.700 -0.001 0.000 0.750 191 E HN 0.173 nan 8.360 nan 0.000 0.452 192 A N 1.329 124.164 122.820 0.024 0.000 1.908 192 A HA -0.163 4.157 4.320 0.001 0.000 0.218 192 A C 2.400 180.004 177.584 0.034 0.000 1.181 192 A CA 1.964 54.025 52.037 0.040 0.000 0.627 192 A CB -0.818 18.208 19.000 0.044 0.000 0.818 192 A HN 0.411 nan 8.150 nan 0.000 0.445 193 A N -0.605 122.228 122.820 0.023 0.000 1.902 193 A HA -0.173 4.147 4.320 0.001 0.000 0.217 193 A C 2.256 179.847 177.584 0.012 0.000 1.181 193 A CA 1.699 53.746 52.037 0.017 0.000 0.623 193 A CB -0.531 18.476 19.000 0.012 0.000 0.818 193 A HN 0.544 nan 8.150 nan 0.000 0.443 194 R N -0.431 120.075 120.500 0.010 0.000 2.080 194 R HA -0.174 4.167 4.340 0.001 0.000 0.236 194 R C 2.464 178.766 176.300 0.003 0.000 1.137 194 R CA 1.920 58.023 56.100 0.005 0.000 0.943 194 R CB -0.253 30.049 30.300 0.003 0.000 0.846 194 R HN 0.552 nan 8.270 nan 0.000 0.431 195 R N -0.271 120.236 120.500 0.011 0.000 2.081 195 R HA -0.098 4.243 4.340 0.001 0.000 0.235 195 R C 2.367 178.669 176.300 0.003 0.000 1.131 195 R CA 1.380 57.485 56.100 0.009 0.000 0.960 195 R CB -0.402 29.919 30.300 0.034 0.000 0.856 195 R HN 0.268 nan 8.270 nan 0.000 0.436 196 A N 1.461 124.290 122.820 0.015 0.000 1.865 196 A HA -0.185 4.135 4.320 0.001 0.000 0.217 196 A C 2.195 179.776 177.584 -0.004 0.000 1.191 196 A CA 1.276 53.319 52.037 0.010 0.000 0.623 196 A CB -0.741 18.269 19.000 0.017 0.000 0.826 196 A HN 0.223 nan 8.150 nan 0.000 0.444 197 L N -1.384 119.838 121.223 -0.002 0.000 2.013 197 L HA -0.270 4.070 4.340 0.001 0.000 0.212 197 L C 2.862 179.724 176.870 -0.013 0.000 1.073 197 L CA 2.123 56.959 54.840 -0.006 0.000 0.753 197 L CB -0.394 41.662 42.059 -0.004 0.000 0.890 197 L HN 0.462 nan 8.230 nan 0.000 0.432 198 R N -0.030 120.460 120.500 -0.017 0.000 2.083 198 R HA -0.203 4.138 4.340 0.001 0.000 0.237 198 R C 2.281 178.559 176.300 -0.037 0.000 1.137 198 R CA 1.844 57.929 56.100 -0.026 0.000 0.951 198 R CB -0.299 29.983 30.300 -0.029 0.000 0.851 198 R HN 0.249 nan 8.270 nan 0.000 0.434 199 M N -0.815 118.758 119.600 -0.044 0.000 2.108 199 M HA -0.186 4.295 4.480 0.001 0.000 0.261 199 M C 2.079 178.354 176.300 -0.041 0.000 1.066 199 M CA 1.590 56.856 55.300 -0.058 0.000 1.107 199 M CB -0.201 32.363 32.600 -0.060 0.000 1.356 199 M HN 0.035 nan 8.290 nan 0.000 0.406 200 V N 0.568 120.465 119.914 -0.027 0.000 2.255 200 V HA -0.208 3.913 4.120 0.001 0.000 0.243 200 V C 2.264 178.347 176.094 -0.018 0.000 1.038 200 V CA 1.577 63.865 62.300 -0.020 0.000 1.008 200 V CB -0.630 31.185 31.823 -0.013 0.000 0.645 200 V HN 0.445 nan 8.190 nan 0.000 0.449 201 L N -0.490 120.723 121.223 -0.016 0.000 2.141 201 L HA -0.119 4.222 4.340 0.001 0.000 0.209 201 L C 2.258 179.118 176.870 -0.016 0.000 1.094 201 L CA 1.655 56.487 54.840 -0.014 0.000 0.763 201 L CB -0.356 41.696 42.059 -0.011 0.000 0.908 201 L HN 0.421 nan 8.230 nan 0.000 0.437 202 E N -1.216 118.970 120.200 -0.022 0.000 2.514 202 E HA 0.133 4.484 4.350 0.001 0.000 0.215 202 E C 1.057 177.640 176.600 -0.029 0.000 0.946 202 E CA 0.458 56.844 56.400 -0.024 0.000 1.038 202 E CB 0.897 30.582 29.700 -0.024 0.000 1.069 202 E HN 0.397 nan 8.360 nan 0.000 0.503 203 G N 2.370 111.148 108.800 -0.036 0.000 2.198 203 G HA2 -0.308 3.653 3.960 0.001 0.000 0.260 203 G HA3 -0.308 3.653 3.960 0.001 0.000 0.260 203 G C -0.040 174.825 174.900 -0.058 0.000 1.025 203 G CA 0.909 45.983 45.100 -0.043 0.000 0.769 203 G HN 0.114 nan 8.290 nan 0.000 0.507 204 K N -1.471 118.888 120.400 -0.068 0.000 2.512 204 K HA 0.760 5.081 4.320 0.001 0.000 0.263 204 K C -1.211 175.321 176.600 -0.114 0.000 0.966 204 K CA -0.868 55.368 56.287 -0.085 0.000 0.851 204 K CB 3.262 35.730 32.500 -0.054 0.000 1.395 204 K HN 0.378 nan 8.250 nan 0.000 0.440 205 V N 1.076 120.899 119.914 -0.151 0.000 2.841 205 V HA 0.230 4.351 4.120 0.001 0.000 0.310 205 V C -0.931 175.110 176.094 -0.088 0.000 1.090 205 V CA -0.668 61.539 62.300 -0.155 0.000 0.930 205 V CB 1.943 33.571 31.823 -0.325 0.000 1.014 205 V HN 0.839 nan 8.190 nan 0.000 0.425 206 E N 3.332 123.508 120.200 -0.040 0.000 2.481 206 E HA 0.354 4.705 4.350 0.001 0.000 0.263 206 E C -0.154 176.462 176.600 0.027 0.000 0.992 206 E CA 0.435 56.832 56.400 -0.005 0.000 0.938 206 E CB 0.972 30.674 29.700 0.004 0.000 0.933 206 E HN 0.937 nan 8.360 nan 0.000 0.453 207 A N 4.326 127.167 122.820 0.036 0.000 2.305 207 A HA 0.195 4.516 4.320 0.001 0.000 0.322 207 A C 0.486 178.102 177.584 0.054 0.000 1.187 207 A CA -0.653 51.426 52.037 0.070 0.000 0.825 207 A CB 1.154 20.191 19.000 0.061 0.000 1.164 207 A HN 0.740 nan 8.150 nan 0.000 0.498 208 L N 1.440 122.703 121.223 0.065 0.000 2.083 208 L HA -0.079 4.261 4.340 0.001 0.000 0.209 208 L C 1.342 178.225 176.870 0.021 0.000 1.083 208 L CA 2.575 57.436 54.840 0.035 0.000 0.752 208 L CB -0.315 41.764 42.059 0.033 0.000 0.899 208 L HN 0.783 nan 8.230 nan 0.000 0.433 209 D N -0.922 119.495 120.400 0.029 0.000 2.561 209 D HA 0.340 4.981 4.640 0.001 0.000 0.232 209 D C 0.614 176.924 176.300 0.018 0.000 1.198 209 D CA 0.476 54.488 54.000 0.020 0.000 0.826 209 D CB -0.491 40.322 40.800 0.022 0.000 0.992 209 D HN 0.355 nan 8.370 nan 0.000 0.490 210 G N -1.025 107.785 108.800 0.017 0.000 2.906 210 G HA2 0.433 4.394 3.960 0.001 0.000 0.686 210 G HA3 0.433 4.394 3.960 0.001 0.000 0.686 210 G C 0.383 175.292 174.900 0.014 0.000 1.170 210 G CA -0.302 44.806 45.100 0.013 0.000 0.775 210 G HN 0.991 nan 8.290 nan 0.000 0.630 211 G N 1.334 110.139 108.800 0.009 0.000 2.566 211 G HA2 0.325 4.286 3.960 0.001 0.000 0.280 211 G HA3 0.325 4.286 3.960 0.001 0.000 0.280 211 G C 0.178 175.082 174.900 0.007 0.000 1.225 211 G CA 1.486 46.590 45.100 0.007 0.000 0.966 211 G HN 2.491 nan 8.290 nan 0.000 0.560 212 E N -1.935 118.267 120.200 0.004 0.000 2.449 212 E HA 0.706 5.057 4.350 0.001 0.000 0.278 212 E C -0.571 176.027 176.600 -0.002 0.000 0.992 212 E CA -0.697 55.701 56.400 -0.003 0.000 0.807 212 E CB 2.259 31.948 29.700 -0.017 0.000 1.350 212 E HN 1.728 nan 8.360 nan 0.000 0.462 213 V N -2.590 117.313 119.914 -0.018 0.000 2.962 213 V HA 0.900 5.021 4.120 0.001 0.000 0.313 213 V C -0.232 175.834 176.094 -0.047 0.000 1.099 213 V CA -0.768 61.525 62.300 -0.011 0.000 0.971 213 V CB 1.304 33.146 31.823 0.031 0.000 1.028 213 V HN 0.995 nan 8.190 nan 0.000 0.430 214 A N 2.397 125.202 122.820 -0.026 0.000 2.388 214 A HA 0.826 5.146 4.320 0.001 0.000 0.257 214 A C 0.008 177.565 177.584 -0.045 0.000 1.095 214 A CA 0.146 52.162 52.037 -0.035 0.000 0.791 214 A CB 0.593 19.585 19.000 -0.014 0.000 1.029 214 A HN 2.295 nan 8.150 nan 0.000 0.489 215 V N 0.199 120.074 119.914 -0.065 0.000 2.752 215 V HA 0.637 4.757 4.120 0.001 0.000 0.302 215 V C -0.640 175.427 176.094 -0.044 0.000 1.133 215 V CA -1.015 61.248 62.300 -0.060 0.000 0.919 215 V CB 1.620 33.344 31.823 -0.166 0.000 1.026 215 V HN 0.907 nan 8.190 nan 0.000 0.429 216 R N 3.318 123.806 120.500 -0.020 0.000 2.246 216 R HA 0.772 5.113 4.340 0.001 0.000 0.332 216 R C -0.251 176.030 176.300 -0.031 0.000 0.974 216 R CA 0.036 56.120 56.100 -0.026 0.000 0.837 216 R CB 1.579 31.864 30.300 -0.024 0.000 1.145 216 R HN 1.147 nan 8.270 nan 0.000 0.467 217 A N 4.512 127.308 122.820 -0.039 0.000 2.444 217 A HA 0.216 4.537 4.320 0.001 0.000 0.332 217 A C 0.242 177.791 177.584 -0.058 0.000 1.430 217 A CA -0.588 51.419 52.037 -0.050 0.000 0.975 217 A CB 0.273 19.245 19.000 -0.045 0.000 1.147 217 A HN 0.700 nan 8.150 nan 0.000 0.524 218 D N 0.759 121.105 120.400 -0.091 0.000 2.194 218 D HA 0.003 4.643 4.640 0.001 0.000 0.204 218 D C 0.628 176.881 176.300 -0.080 0.000 0.964 218 D CA 1.713 55.651 54.000 -0.103 0.000 0.846 218 D CB 0.450 41.129 40.800 -0.202 0.000 0.962 218 D HN 0.514 nan 8.370 nan 0.000 0.490 219 T N -0.412 114.070 114.554 -0.119 0.000 2.916 219 T HA 0.551 4.902 4.350 0.001 0.000 0.305 219 T C -1.592 173.037 174.700 -0.118 0.000 1.119 219 T CA -0.701 61.357 62.100 -0.071 0.000 1.008 219 T CB 0.997 69.820 68.868 -0.075 0.000 1.129 219 T HN -0.185 nan 8.240 nan 0.000 0.480 220 L N 3.272 124.440 121.223 -0.090 0.000 2.305 220 L HA 0.540 4.881 4.340 0.001 0.000 0.284 220 L C 0.342 177.130 176.870 -0.137 0.000 1.013 220 L CA -1.020 53.748 54.840 -0.120 0.000 0.819 220 L CB 1.470 43.501 42.059 -0.048 0.000 1.227 220 L HN 0.712 nan 8.230 nan 0.000 0.417 221 C N 5.798 124.943 119.300 -0.258 0.000 2.452 221 C HA 0.553 5.014 4.460 0.001 0.000 0.379 221 C C 0.095 175.107 174.990 0.036 0.000 1.275 221 C CA -0.458 58.460 59.018 -0.165 0.000 2.056 221 C CB -0.352 27.186 27.740 -0.335 0.000 2.506 221 C HN 0.559 nan 8.230 nan 0.000 0.560 222 I N 5.797 126.414 120.570 0.078 0.000 2.433 222 I HA 0.321 4.491 4.170 0.001 0.000 0.292 222 I C 0.644 176.893 176.117 0.219 0.000 1.001 222 I CA -0.334 61.058 61.300 0.153 0.000 1.119 222 I CB 0.887 38.941 38.000 0.092 0.000 1.289 222 I HN 0.767 nan 8.210 nan 0.000 0.438 228 N N 0.947 119.619 118.700 -0.046 0.000 2.279 228 N HA 0.276 5.016 4.740 0.001 0.000 0.226 228 N C 1.216 176.688 175.510 -0.064 0.000 1.126 228 N CA 0.620 53.621 53.050 -0.081 0.000 0.846 228 N CB 0.677 39.144 38.487 -0.034 0.000 1.050 228 N HN 0.387 nan 8.380 nan 0.000 0.502 229 A N 2.115 124.910 122.820 -0.040 0.000 1.927 229 A HA -0.118 4.202 4.320 0.001 0.000 0.220 229 A C -0.205 177.375 177.584 -0.007 0.000 1.185 229 A CA 1.466 53.518 52.037 0.026 0.000 0.639 229 A CB -1.455 17.607 19.000 0.103 0.000 0.820 229 A HN 0.313 nan 8.150 nan 0.000 0.451 230 P HA -0.159 nan 4.420 nan 0.000 0.215 230 P C 1.238 178.522 177.300 -0.027 0.000 1.153 230 P CA 1.581 64.652 63.100 -0.048 0.000 0.853 230 P CB -0.075 31.562 31.700 -0.104 0.000 0.788 231 E N -0.746 119.431 120.200 -0.039 0.000 2.051 231 E HA -0.126 4.224 4.350 0.001 0.000 0.192 231 E C 1.959 178.558 176.600 -0.003 0.000 0.991 231 E CA 1.173 57.561 56.400 -0.020 0.000 0.799 231 E CB -0.588 29.098 29.700 -0.023 0.000 0.748 231 E HN 0.030 nan 8.360 nan 0.000 0.449 232 V N 1.398 121.314 119.914 0.003 0.000 2.295 232 V HA -0.281 3.840 4.120 0.001 0.000 0.246 232 V C 2.359 178.467 176.094 0.023 0.000 1.049 232 V CA 1.872 64.182 62.300 0.017 0.000 1.024 232 V CB -0.833 31.006 31.823 0.026 0.000 0.648 232 V HN 0.322 nan 8.190 nan 0.000 0.447 233 A N -0.077 122.760 122.820 0.027 0.000 1.908 233 A HA -0.281 4.040 4.320 0.001 0.000 0.218 233 A C 2.423 180.018 177.584 0.018 0.000 1.181 233 A CA 2.233 54.286 52.037 0.027 0.000 0.627 233 A CB -0.600 18.419 19.000 0.031 0.000 0.818 233 A HN 0.488 nan 8.150 nan 0.000 0.445 234 R N -0.505 120.003 120.500 0.013 0.000 2.070 234 R HA -0.122 4.218 4.340 0.001 0.000 0.232 234 R C 2.414 178.720 176.300 0.010 0.000 1.138 234 R CA 1.561 57.667 56.100 0.011 0.000 0.936 234 R CB -0.496 29.808 30.300 0.006 0.000 0.839 234 R HN 0.437 nan 8.270 nan 0.000 0.429 235 A N 0.281 123.107 122.820 0.010 0.000 1.892 235 A HA -0.157 4.163 4.320 0.001 0.000 0.218 235 A C 2.306 179.896 177.584 0.011 0.000 1.188 235 A CA 1.942 53.985 52.037 0.009 0.000 0.631 235 A CB -0.711 18.294 19.000 0.009 0.000 0.822 235 A HN 0.265 nan 8.150 nan 0.000 0.447 236 V N -0.157 119.766 119.914 0.015 0.000 2.295 236 V HA -0.247 3.874 4.120 0.001 0.000 0.246 236 V C 2.653 178.753 176.094 0.011 0.000 1.049 236 V CA 2.270 64.579 62.300 0.015 0.000 1.024 236 V CB -0.813 31.023 31.823 0.021 0.000 0.648 236 V HN 0.659 nan 8.190 nan 0.000 0.447 237 R N -0.003 120.503 120.500 0.010 0.000 2.081 237 R HA -0.193 4.147 4.340 0.001 0.000 0.235 237 R C 2.317 178.621 176.300 0.007 0.000 1.131 237 R CA 1.967 58.072 56.100 0.007 0.000 0.960 237 R CB -0.180 30.125 30.300 0.008 0.000 0.856 237 R HN 0.641 nan 8.270 nan 0.000 0.436 238 E N -0.145 120.060 120.200 0.008 0.000 2.077 238 E HA -0.175 4.175 4.350 0.001 0.000 0.193 238 E C 1.975 178.578 176.600 0.006 0.000 0.989 238 E CA 1.125 57.530 56.400 0.007 0.000 0.800 238 E CB -0.131 29.574 29.700 0.008 0.000 0.746 238 E HN 0.448 nan 8.360 nan 0.000 0.452 239 A N 1.263 124.087 122.820 0.006 0.000 1.940 239 A HA -0.168 4.153 4.320 0.001 0.000 0.219 239 A C 2.192 179.778 177.584 0.003 0.000 1.176 239 A CA 1.113 53.153 52.037 0.005 0.000 0.631 239 A CB -0.577 18.426 19.000 0.005 0.000 0.814 239 A HN 0.123 nan 8.150 nan 0.000 0.446 240 L N -1.013 120.212 121.223 0.004 0.000 2.072 240 L HA -0.154 4.187 4.340 0.001 0.000 0.205 240 L C 2.595 179.466 176.870 0.003 0.000 1.079 240 L CA 1.504 56.346 54.840 0.003 0.000 0.752 240 L CB -0.585 41.476 42.059 0.002 0.000 0.906 240 L HN 0.462 nan 8.230 nan 0.000 0.436 241 E N -0.165 120.037 120.200 0.004 0.000 2.107 241 E HA -0.209 4.141 4.350 0.001 0.000 0.191 241 E C 2.117 178.719 176.600 0.003 0.000 0.982 241 E CA 0.752 57.155 56.400 0.004 0.000 0.809 241 E CB -0.035 29.668 29.700 0.005 0.000 0.756 241 E HN 0.525 nan 8.360 nan 0.000 0.459 242 Q N -0.131 119.671 119.800 0.004 0.000 2.437 242 Q HA -0.023 4.317 4.340 0.001 0.000 0.210 242 Q C 1.665 177.666 176.000 0.002 0.000 0.972 242 Q CA 0.815 56.620 55.803 0.003 0.000 0.903 242 Q CB 0.164 28.904 28.738 0.003 0.000 0.967 242 Q HN 0.166 nan 8.270 nan 0.000 0.486 243 A N -0.445 122.376 122.820 0.002 0.000 2.267 243 A HA 0.347 4.668 4.320 0.001 0.000 0.213 243 A C 1.378 178.963 177.584 0.001 0.000 1.192 243 A CA 0.651 52.689 52.037 0.001 0.000 0.851 243 A CB 0.124 19.124 19.000 -0.000 0.000 0.881 243 A HN 0.379 nan 8.150 nan 0.000 0.494 244 G N -1.158 107.643 108.800 0.001 0.000 2.132 244 G HA2 -0.165 3.796 3.960 0.001 0.000 0.228 244 G HA3 -0.165 3.796 3.960 0.001 0.000 0.228 244 G C 0.015 174.916 174.900 0.002 0.000 1.000 244 G CA 0.110 45.211 45.100 0.001 0.000 0.693 244 G HN 0.790 nan 8.290 nan 0.000 0.515 245 V N 0.649 120.564 119.914 0.002 0.000 2.407 245 V HA 0.454 4.574 4.120 0.001 0.000 0.278 245 V C 0.681 176.777 176.094 0.003 0.000 1.037 245 V CA -0.659 61.642 62.300 0.002 0.000 0.900 245 V CB 1.834 33.657 31.823 0.001 0.000 0.983 245 V HN 0.402 nan 8.190 nan 0.000 0.459 246 E N 3.426 123.628 120.200 0.004 0.000 2.223 246 E HA 0.315 4.665 4.350 0.001 0.000 0.282 246 E C -1.082 175.520 176.600 0.004 0.000 1.046 246 E CA -0.430 55.972 56.400 0.004 0.000 0.857 246 E CB 1.430 31.133 29.700 0.005 0.000 1.055 246 E HN 0.518 nan 8.360 nan 0.000 0.409 247 V N 6.946 126.860 119.914 -0.000 0.000 2.353 247 V HA 0.302 4.423 4.120 0.001 0.000 0.264 247 V C 0.074 176.160 176.094 -0.013 0.000 1.049 247 V CA -0.116 62.181 62.300 -0.004 0.000 0.896 247 V CB 0.117 31.936 31.823 -0.007 0.000 1.025 247 V HN 0.635 nan 8.190 nan 0.000 0.475 248 R N 3.875 124.369 120.500 -0.010 0.000 2.707 248 R HA 0.847 5.188 4.340 0.001 0.000 0.272 248 R C -0.502 175.773 176.300 -0.041 0.000 1.011 248 R CA -0.802 55.281 56.100 -0.030 0.000 0.893 248 R CB 1.715 32.007 30.300 -0.014 0.000 1.233 248 R HN 0.538 nan 8.270 nan 0.000 0.464 249 A N 2.685 125.430 122.820 -0.124 0.000 2.540 249 A HA 0.297 4.618 4.320 0.001 0.000 0.239 249 A C 0.128 177.672 177.584 -0.067 0.000 1.061 249 A CA -0.382 51.502 52.037 -0.254 0.000 0.758 249 A CB -0.401 18.304 19.000 -0.492 0.000 0.991 249 A HN 0.544 nan 8.150 nan 0.000 0.502 250 F N 0.000 120.032 119.950 0.137 0.000 2.286 250 F HA 0.000 4.527 4.527 0.001 0.000 0.279 250 F CA 0.000 58.063 58.000 0.106 0.000 1.383 250 F CB 0.000 39.020 39.000 0.034 0.000 1.145 250 F HN 0.000 nan 8.300 nan 0.000 0.574